data_r4um2sf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4um2 
_cell.length_a      62.0800 
_cell.length_b      80.6760 
_cell.length_c      124.7290 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.99993 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.084 
_diffrn_reflns.pdbx_d_res_low    67.741 
_diffrn_reflns.limit_h_max       29 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       38 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       59 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            37350 
_diffrn_reflns.pdbx_number_obs   37336 
# 
_entry.id   4um2 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4um2 
_symmetry.space_group_name_H-M   'P 21 21 21' 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 '-X+1/2,  -Y,  Z+1/2' 
3 'X+1/2,  -Y+1/2,  -Z' 
4 '-X,  Y+1/2,  -Z+1/2' 
# 
#
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.phase_meas
_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
_refln.fom
1 1 1    0    0    4 o   55.932   10.439   24.945   6.7727  360.000   23.071   9.5672   26.827   9.5888   52.986   15.500   58.877   13.989 0.000000 0.000000  0.39 
1 1 1    0    0    6 o  549.862   11.786  2034.38   86.743  180.000  2041.37  122.807  2027.41  122.541  550.810   16.657  548.915   16.679 -0.000000 0.000000  0.61 
1 1 1    0    0    8 o  531.220   11.601  1898.47   82.469  180.000  1941.16  117.253  1856.67  116.015  537.156   16.308  525.283   16.503 -0.000000 0.000000  0.18 
1 1 1    0    0   10 o  2866.18   44.902 55400.74  1723.48  180.000 57615.25  2480.13 53332.63  2396.74  2921.65   63.355  2810.72   63.648 0.000000 0.000000  1.00 
1 1 1    0    0   12 o  935.682   23.421  5886.03  293.528  360.000  5886.03  293.528   0.0000   0.0000  935.682   23.421  935.682   23.421 -0.000000 0.000000  0.80 
1 1 1    0    0   14 o  195.492   12.749  259.619   33.102   0.0000  259.619   33.102   0.0000   0.0000  195.492   12.749  195.492   12.749 0.000000 0.000000  0.20 
1 1 1    0    0   16 o  446.418   10.809  1342.03   64.550  180.000  1344.46   91.359  1339.59   91.217  446.824   15.284  446.012   15.288 0.000000 0.000000  0.24 
1 1 1    0    0   18 o  488.628   11.247  1608.06   73.530  360.000  1578.36  103.489  1638.35  104.491  484.047   15.979  493.209   15.832 -0.000000 0.000000  1.00 
1 1 1    0    0   20 o  235.559   9.2655  375.943   29.067  360.000  376.874   41.225  375.022   40.990  235.848   13.125  235.270   13.082 0.000000 0.000000  0.85 
1 1 1    0    0   22 o  270.006   9.4846  493.060   34.155  180.000  493.306   48.446  492.816   48.162  270.068   13.450  269.945   13.376 0.000000 0.000000  1.00 
1 1 1    0    0   24 o  134.660   9.2730  125.104   16.381  180.000  128.427   23.367  121.893   22.969  136.489   13.037  132.831   13.191 0.000000 0.000000  0.54 
1 1 1    0    0   26 o  1332.16   31.318 11966.68  558.907  180.000 11966.68  558.907   0.0000   0.0000  1332.16   31.318  1332.16   31.318 -0.000000 0.000000  1.00 
1 1 1    0    0   28 o  454.652   11.073  1391.56   67.282  180.000  1476.23   96.415  1311.19   93.934  468.206   15.390  441.098   15.924 -0.000000 0.000000  1.00 
1 1 1    0    0   30 o  347.372   10.166  813.805   47.156  180.000  850.814   67.411  778.341   65.988  355.168   14.202  339.577   14.549 0.000000 0.000000  0.93 
1 1 1    0    0   32 o  194.835   9.6405  259.249   24.800   0.0000  233.736   35.106  284.663   35.039  184.939   14.351  204.731   12.877 0.000000 0.000000  0.67 
1 1 1    0    0   34 o  700.371   13.777  3303.94  129.136  360.000  3167.86  180.721  3445.92  184.594  685.572   19.690  715.169   19.275 0.000000 0.000000  1.00 
1 1 1    0    0   36 o   28.798   12.113   3.9198   8.1529  360.000  -0.6663   10.310   11.573   13.319   22.313   14.475   35.284   19.427 -0.000000 0.000000  0.78 
1 1 1    0    0   38 o   17.765   12.019  -4.2142   8.4439  ?    0.0000   0.0000  -4.2142   8.4439   17.765   12.019   17.765   12.019 0.000000 0.000000     ? 
1 1 1    0    0   40 o   19.852   13.379  -4.6126   10.271  ?    0.0000   0.0000  -4.6126   10.271   19.852   13.379   19.852   13.379 -0.000000 0.000000     ? 
1 1 1    0    0   42 o   98.588   11.666   70.665   14.097  ?    73.054   20.767   68.624   19.198  100.035   16.934   97.142   16.052 0.000000 0.000000     ? 
1 1 1    0    0   44 o  136.218   10.242  129.471   18.198  ?   132.130   26.205  126.994   25.290  137.576   14.575  134.861   14.394 0.000000 0.000000     ? 
1 1 1    0    0   46 o  192.731   9.8872  255.635   25.234  ?   257.704   35.165  253.439   36.230  193.646   13.696  191.816   14.263 -0.000000 0.000000     ? 
1 1 1    0    0   48 o   26.411   11.669   1.3723   8.2398  ?    8.1920   13.581  -2.6002   10.365   31.834   18.731   20.988   13.921 0.000000 0.000000     ? 
1 1 1    0    0   50 o   78.516   19.157   49.069   17.478  ?    49.069   17.478   0.0000   0.0000   78.516   19.157   78.516   19.157 -0.000000 0.000000     ? 
1 1 1    0    0   52 o  124.243   11.398  111.842   17.989  ?   112.079   26.855  111.649   24.228  123.800   17.103  124.687   15.072 0.000000 0.000000     ? 
1 1 1    0    0   54 o   40.411   14.757   15.061   10.425  ?    25.591   16.930   8.6297   13.231   49.346   22.994   31.476   18.503 0.000000 0.000000     ? 
1 1 1    0    0   56 o   48.747   16.182   25.463   11.777  ?    24.203   15.503   27.182   18.111   47.645   22.013   49.850   23.724 -0.000000 0.000000     ? 
1 1 1    0    0   58 f   40.813   14.744   18.517   11.140  ?    25.812   14.977   9.4831   16.667   48.856   21.659   32.771   20.010 -0.000000 0.000000     ? 
1 1 1    0    1    3 o  1746.95   19.778 20498.38  463.139   90.000 20276.21  652.024 20724.63  657.972  1737.39   27.996  1756.51   27.943 0.000000 0.000000  1.00 
1 1 1    0    1    4 o  1705.96   19.396 19560.10  443.536  270.000 19348.19  624.324 19776.04  630.227  1696.62   27.451  1715.30   27.408 -0.000000 0.000000  1.00 
1 1 1    0    1    5 f  1956.99   22.034 25777.09  577.827   90.000 26668.85  829.109 24934.91  805.734  1989.93   31.081  1924.06   31.240 0.000000 0.000000  1.00 
1 1 1    0    1    6 o  1046.02   12.740  7353.39  178.625  270.000  7262.46  251.456  7446.01  253.787  1039.48   18.047  1052.56   17.988 -0.000000 0.000000  1.00 
1 1 1    0    1    7 o  900.669   11.360  5450.08  137.129  270.000  5387.09  193.192  5514.05  194.676  895.415   16.097  905.922   16.033 0.000000 0.000000  1.00 
1 1 1    0    1    8 o  1451.63   16.784 14160.86  326.535  270.000 14524.53  466.636 13811.90  457.092  1469.91   23.682  1433.35   23.790 0.000000 0.000000  1.00 
1 1 1    0    1    9 o  1190.64   14.152  9525.18  225.852  270.000  9449.95  318.485  9601.29  320.329  1185.90   20.035  1195.38   19.991 0.000000 0.000000  1.00 
1 1 1    0    1   10 f   66.171   6.6583   31.104   5.5635  270.000   31.014   7.8539   31.196   7.8823   66.069   9.4161   66.274   9.4164 -0.000000 0.000000  1.00 
1 1 1    0    1   11 o  2061.75   23.118 28587.13  638.868  270.000 28043.32  896.182 29149.06  910.992  2041.79   32.743  2081.70   32.645 -0.000000 0.000000  1.00 
1 1 1    0    1   12 o  1298.81   21.541 11333.97  375.035  270.000 11333.97  375.035   0.0000   0.0000  1298.81   21.541  1298.81   21.541 -0.000000 0.000000  1.00 
1 1 1    0    1   13 o  594.643   10.584  2342.14   79.368   90.000  2276.10   96.451  2480.64  139.678  582.062   12.367  607.225   17.181 -0.000000 0.000000  1.00 
1 1 1    0    1   14 o  862.903   15.602  5002.23  180.449   90.000  5002.23  180.449   0.0000   0.0000  862.903   15.602  862.903   15.602 0.000000 0.000000  1.00 
1 1 1    0    1   15 o  371.568   8.8122  936.187   41.244   90.000  949.605   50.662  909.816   71.024  375.813   10.067  367.323   14.466 0.000000 0.000000  0.94 
1 1 1    0    1   16 o  551.201   8.3833  2041.92   61.915   90.000  2037.88   87.462  2045.98   87.659  550.654   11.854  551.749   11.857 -0.000000 0.000000  1.00 
1 1 1    0    1   17 o  350.960   7.0344  828.638   33.054  270.000  823.808   46.660  833.502   46.830  349.930   9.9595  351.990   9.9368 -0.000000 0.000000  0.93 
1 1 1    0    1   18 o  234.136   6.5844  369.683   20.598  270.000  381.812   29.263  357.772   28.998  237.976   9.1988  230.296   9.4234 0.000000 0.000000  0.79 
1 1 1    0    1   19 o   20.534   7.6769   3.9634   2.9287  270.000   5.2762   4.0446   2.5163   4.2464   23.118   11.188   17.951   10.515 -0.000000 0.000000  0.17 
1 1 1    0    1   20 o   27.927   8.8833   7.5778   3.6205   90.000   6.3868   5.1897   8.7071   5.0533   25.426   12.610   30.429   12.516 0.000000 0.000000  0.44 
1 1 1    0    1   21 o  165.905   6.3642  186.412   14.067  270.000  184.897   19.809  187.952   19.978  165.220   8.9997  166.591   9.0010 -0.000000 0.000000  0.34 
1 1 1    0    1   22 o  291.941   6.7925  573.993   26.518   90.000  548.830   37.239  599.881   37.772  285.410   9.7535  298.472   9.4564 -0.000000 0.000000  0.68 
1 1 1    0    1   23 o  215.776   6.4962  314.219   18.722  270.000  320.635   26.600  307.920   26.354  217.978   9.1345  213.573   9.2392 0.000000 0.000000  0.95 
1 1 1    0    1   24 o  469.792   7.8435  1484.44   49.360  270.000  1466.66   69.726  1502.30   69.885  466.960   11.147  472.623   11.038 0.000000 0.000000  1.00 
1 1 1    0    1   25 o   21.883   8.9855   3.8803   4.0563   90.000   3.1997   7.6551   4.1461   4.7830   22.615   13.689   21.151   11.643 0.000000 0.000000  0.78 
1 1 1    0    1   26 o  117.339   9.0090  100.170   12.227   90.000   84.589   21.518  107.599   14.858  108.991   15.657  125.687   8.9167 0.000000 0.000000  0.42 
1 1 1    0    1   27 o  285.191   8.5819  562.444   30.627  270.000  509.111   52.130  590.558   37.848  274.203   14.262  296.180   9.5497 -0.000000 0.000000  0.95 
1 1 1    0    1   28 o  375.170   8.9614  952.013   42.419   90.000  959.613   52.106  937.078   73.045  377.699   10.303  372.641   14.666 0.000000 0.000000  1.00 
1 1 1    0    1   29 o  284.289   6.8655  544.187   26.106  270.000  530.754   36.624  558.063   37.222  280.706   9.7539  287.873   9.6646 -0.000000 0.000000  0.21 
1 1 1    0    1   30 o  693.865   9.6228  3238.06   89.479   90.000  3241.75  126.791  3234.40  126.296  694.256   13.628  693.473   13.590 0.000000 0.000000  1.00 
1 1 1    0    1   31 o  261.871   6.7916  462.082   23.780  270.000  452.859   33.384  471.580   33.881  259.205   9.6324  264.537   9.5771 -0.000000 0.000000  0.99 
1 1 1    0    1   32 o  472.173   7.9412  1498.98   50.211   90.000  1443.26   70.233  1557.24   71.810  463.175   11.320  481.172   11.140 -0.000000 0.000000  1.00 
1 1 1    0    1   33 o   60.217   10.084   28.149   7.0560   90.000   27.236   10.276   28.964   9.7060   58.638   15.116   61.796   13.350 0.000000 0.000000  0.99 
1 1 1    0    1   34 o  341.136   7.2209  783.712   32.969  270.000  796.869   46.558  770.480   46.692  344.029   10.109  338.242   10.313 -0.000000 0.000000  0.81 
1 1 1    0    1   35 o  166.279   6.8547  187.447   15.162   90.000  182.404   21.067  192.867   21.839  163.944   9.6572  168.613   9.7308 -0.000000 0.000000  0.74 
1 1 1    0    1   36 o   16.302   7.9229  -5.6227   5.3718  270.000  -7.2593   6.8725  -3.0525   8.6124   13.925   9.7580   18.680   12.485 -0.000000 0.000000  0.76 
1 1 1    0    1   37 f  225.657   6.8283  343.907   20.576   90.000  335.861   28.723  352.389   29.491  222.934   9.6466  228.380   9.6667 -0.000000 0.000000  1.00 
1 1 1    0    1   38 o  430.361   10.894  1248.41   62.795  ?   1248.41   62.795   0.0000   0.0000  430.361   10.894  430.361   10.894 -0.000000 0.000000     ? 
1 1 1    0    1   39 o  141.862   7.0411  137.157   13.235  ?   143.642   19.171  131.251   18.294  145.107   9.9575  138.617   9.9577 0.000000 0.000000     ? 
1 1 1    0    1   40 o  207.998   9.7707  293.093   27.122  ?    0.0000   0.0000  293.093   27.122  207.998   9.7707  207.998   9.7707 -0.000000 0.000000     ? 
1 1 1    0    1   41 o  289.285   7.0249  566.159   27.169  ?   583.075   38.211  548.863   38.637  293.723   9.7232  284.848   10.142 -0.000000 0.000000     ? 
1 1 1    0    1   42 f  214.116   6.8403  310.967   19.545  ?   312.772   27.285  309.066   28.010  214.797   9.5130  213.435   9.8315 -0.000000 0.000000     ? 
1 1 1    0    1   43 o  185.718   6.8452  234.387   16.939  ?   228.456   23.570  240.724   24.362  183.279   9.6488  188.158   9.7123 -0.000000 0.000000     ? 
1 1 1    0    1   44 o   87.016   8.6915   55.255   9.1957  ?    64.040   12.635   45.361   13.409   95.810   10.088   78.222   14.157 -0.000000 0.000000     ? 
1 1 1    0    1   45 o  115.864   7.4221   93.588   11.238  ?    99.565   15.433   86.843   16.396  120.189   9.7198  111.539   11.219 -0.000000 0.000000     ? 
1 1 1    0    1   46 o   17.886   8.3874  -3.3468   5.0579  ?    2.4964   8.3938  -6.6780   6.3377   22.456   13.934   13.316   9.3397 0.000000 0.000000     ? 
1 1 1    0    1   47 f   54.328   10.317   27.874   7.6619  ?    9.3589   11.517   42.577   10.263   31.491   17.788   77.165   10.457 0.000000 0.000000     ? 
1 1 1    0    1   48 o   83.871   9.1259   52.196   9.2213  ?    58.275   12.487   44.904   13.676   90.734   10.643   77.008   14.827 -0.000000 0.000000     ? 
1 1 1    0    1   49 o   24.340   10.384   4.2242   6.0383  ?    4.1283   7.6532   4.3824   9.8276   23.281   13.889   25.400   15.441 -0.000000 0.000000     ? 
1 1 1    0    1   50 o   49.505   16.591   21.817   9.8312  ?    0.0000   0.0000   21.817   9.8312   49.505   16.591   49.505   16.591 0.000000 0.000000     ? 
1 1 1    0    1   51 o   41.509   13.756   17.245   8.7157  ?    12.552   11.393   23.867   13.533   34.511   18.299   48.508   20.543 0.000000 0.000000     ? 
1 1 1    0    1   52 o   30.764   11.357   4.5197   8.1408  ?  -11.2527   11.690   19.371   11.344   18.086   12.685   43.442   18.843 -0.000000 0.000000     ? 
1 1 1    0    1   53 o   44.988   12.488   20.905   7.8615  ?    14.201   12.647   25.127   10.036   36.007   19.223   53.969   15.945 0.000000 0.000000     ? 
1 1 1    0    1   54 o   15.435   7.6530  -7.7936   5.8858  ?  -12.5054   9.9487  -5.2564   7.3005   15.623   11.101   15.247   10.538 0.000000 0.000000     ? 
1 1 1    0    1   55 o   23.602   10.440   2.0828   6.9604  ?   -2.3488   9.4429   7.3553   10.300   19.448   13.022   27.756   16.321 0.000000 0.000000     ? 
1 1 1    0    1   56 o   17.263   8.3615  -4.5664   6.1675  ?   -4.8774   8.8469  -4.2723   8.6024   17.250   11.840   17.276   11.809 0.000000 0.000000     ? 
1 1 1    0    1   57 o   28.027   11.420   6.2019   7.2995  ?   -0.0150   9.5856   14.783   11.262   20.683   13.608   35.371   18.345 -0.000000 0.000000     ? 
1 1 1    0    1   58 o   22.050   9.9372   1.1108   6.5569  ?   -3.5641   8.6289   7.4984   10.087   17.382   11.867   26.719   15.943 -0.000000 0.000000     ? 
1 1 1    0    1   59 o   25.039   10.934   5.7576   7.6379  ?    9.6601   9.6432  -0.8120   12.512   28.173   16.132   21.905   14.763 -0.000000 0.000000     ? 
1 1 1    0    2    0 o  798.950   14.742  4290.49  157.740  180.000  4274.25  222.883  4306.78  223.273  797.430   20.871  800.469   20.827 -0.000000 0.000000  1.00 
1 1 1    0    2    1 o   41.543   7.3516   13.547   3.5441  180.000   12.896   5.0128   14.198   5.0114   40.158   10.769   42.929   10.010 0.000000 0.000000  1.00 
1 1 1    0    2    2 o  104.106   6.0695   74.164   8.3426   0.0000   73.823   11.801   74.504   11.796  103.856   8.6074  104.356   8.5596 0.000000 0.000000  1.00 
1 1 1    0    2    3 o   74.842   6.2357   39.117   6.0286  180.000   38.089   8.5238   40.145   8.5275   73.768   8.9681   75.916   8.6665 -0.000000 0.000000  0.48 
1 1 1    0    2    4 o  1280.59   15.040 11023.18  258.165   0.0000 10967.85  364.351 11078.97  365.854  1277.36   21.279  1283.82   21.259 0.000000 0.000000  1.00 
1 1 1    0    2    5 o   47.602   7.1765   17.131   4.0222  360.000   17.999   5.6924   16.264   5.6841   49.184   9.7030   46.019   10.576 -0.000000 0.000000  1.00 
1 1 1    0    2    6 f   73.614   6.2980   37.921   5.9764  360.000   37.684   8.4510   38.158   8.4528   73.362   8.9433   73.867   8.8700 0.000000 0.000000  0.00 
1 1 1    0    2    7 o   25.147   7.2498   5.9159   2.4594   0.0000   7.0321   3.4903   4.8152   3.4660   28.148   10.107   22.146   10.397 -0.000000 0.000000  0.21 
1 1 1    0    2    8 o  958.511   11.905  6171.85  152.942  360.000  6128.41  215.761  6215.73  216.828  955.117   16.854  961.906   16.817 0.000000 0.000000  1.00 
1 1 1    0    2    9 o  1231.49   14.567 10190.32  240.460   0.0000 10270.78  341.078 10110.82  339.056  1236.33   20.581  1226.65   20.621 0.000000 0.000000  1.00 
1 1 1    0    2   10 o  1098.42   13.249  8105.02  195.068  360.000  8073.64  275.474  8136.59  276.264  1096.28   18.747  1100.55   18.727 0.000000 0.000000  1.00 
1 1 1    0    2   11 o  912.246   11.487  5589.46  140.452  180.000  5589.83  198.613  5589.08  198.647  912.276   16.243  912.215   16.247 -0.000000 0.000000  1.00 
1 1 1    0    2   12 o  1213.92   17.559  9830.38  268.588  180.000 10138.76  470.934  9681.71  326.982  1227.40   28.641  1200.43   20.321 0.000000 0.000000  1.00 
1 1 1    0    2   13 o  248.541   8.0570  420.412   25.079   0.0000  427.079   30.729  407.114   43.398  251.830   9.1246  245.253   13.282 -0.000000 0.000000  0.70 
1 1 1    0    2   14 o  843.395   13.218  4726.56  140.567   0.0000  4620.37  170.973  4948.06  246.929  829.281   15.383  857.509   21.499 0.000000 0.000000  1.00 
1 1 1    0    2   15 o  387.827   8.8289  1002.16   43.274  180.000  1043.78   75.370  981.698   52.854  393.561   14.321  382.093   10.330 -0.000000 0.000000  0.93 
1 1 1    0    2   16 o  714.013   9.7341  3426.43   93.142  180.000  3467.42  132.260  3386.09  131.192  718.258   13.740  709.769   13.792 0.000000 0.000000  1.00 
1 1 1    0    2   17 o  170.114   6.3136  195.796   14.315  180.000  197.208   20.285  194.395   20.205  170.733   8.9135  169.496   8.9441 0.000000 0.000000  0.59 
1 1 1    0    2   18 o  213.531   6.4224  307.681   18.317   0.0000  301.687   25.813  313.758   25.995  211.417   9.1418  215.645   9.0231 -0.000000 0.000000  0.95 
1 1 1    0    2   19 o  126.186   6.3541  108.499   10.629  180.000  107.899   14.995  109.105   15.069  125.829   8.9900  126.542   8.9823 -0.000000 0.000000  0.52 
1 1 1    0    2   20 o   30.059   8.0913   8.1549   3.5745  180.000   3.8186   5.0312   12.574   5.0793   20.804   11.755   39.314   11.122 -0.000000 0.000000  0.28 
1 1 1    0    2   21 o  686.385   9.5132  3171.13   87.507  180.000  3171.75  123.644  3170.51  123.863  686.454   13.440  686.315   13.467 -0.000000 0.000000  1.00 
1 1 1    0    2   22 o  299.484   6.8296  603.971   27.367   0.0000  616.439   38.889  591.739   38.518  302.562   9.6047  296.406   9.7122 0.000000 0.000000  1.00 
1 1 1    0    2   23 o  328.460   6.9772  726.255   30.673  180.000  739.902   43.566  712.839   43.193  331.535   9.8166  325.386   9.9176 0.000000 0.000000  1.00 
1 1 1    0    2   24 o  203.521   6.4784  279.671   17.599  360.000  287.680   25.013  271.818   24.767  206.437   9.0733  200.605   9.2496 0.000000 0.000000  0.98 
1 1 1    0    2   25 o  462.026   9.5188  1429.46   55.471   0.0000  1414.12   67.741  1460.70   96.645  458.575   11.028  465.477   15.519 -0.000000 0.000000  0.82 
1 1 1    0    2   26 o  1236.98   18.049 10334.28  281.902  180.000 10305.13  488.038 10348.88  345.340  1234.35   29.515  1239.61   20.783 0.000000 0.000000  1.00 
1 1 1    0    2   27 f  536.741   10.286  1953.11   69.746  360.000  1897.90  119.660  1981.53   85.835  530.591   16.852  542.890   11.800 -0.000000 0.000000  0.77 
1 1 1    0    2   28 o  338.092   8.5940  755.555   36.783   0.0000  726.182   44.851  815.891   64.282  328.459   10.203  347.725   13.832 0.000000 0.000000  1.00 
1 1 1    0    2   29 o  277.129   6.8137  517.433   25.251  180.000  529.523   35.641  505.248   35.780  280.408   9.5010  273.849   9.7692 -0.000000 0.000000  0.19 
1 1 1    0    2   30 o  305.134   6.9400  626.870   28.336  360.000  633.058   40.264  620.797   39.885  306.630   9.8126  303.637   9.8167 0.000000 0.000000  0.59 
1 1 1    0    2   31 o   24.032   9.0864   4.3747   4.6625  180.000  -1.4239   6.9582   9.1000   6.2813   17.561   11.567   30.503   14.016 0.000000 0.000000  0.48 
1 1 1    0    2   32 o   34.467   14.488   8.3710   11.898  180.000  -1.0280   20.986   12.823   14.444   31.943   20.696   36.991   20.280 0.000000 0.000000  0.95 
1 1 1    0    2   33 o  578.185   8.7099  2249.52   67.475   0.0000  2230.27   95.463  2268.74   95.386  575.701   12.376  580.669   12.259 0.000000 0.000000  1.00 
1 1 1    0    2   34 o  160.002   6.8485  173.594   14.561  180.000  183.881   20.946  163.974   20.256  164.659   9.5575  155.345   9.8113 0.000000 0.000000  1.00 
1 1 1    0    2   35 o  320.062   7.0857  690.347   30.344  180.000  704.324   42.791  676.208   43.037  323.351   9.8871  316.774   10.153 -0.000000 0.000000  0.97 
1 1 1    0    2   36 o  470.073   8.0225  1487.30   50.446  180.000  1596.93   72.241  1382.97   70.474  487.045   11.071  453.100   11.613 -0.000000 0.000000  1.00 
1 1 1    0    2   37 o  196.052   6.8148  260.138   17.818  360.000  261.421   25.479  258.910   24.928  196.513   9.7206  195.592   9.5538 0.000000 0.000000  0.66 
1 1 1    0    2   38 o   49.372   16.499   21.114   9.7422  ?    0.0000   0.0000   21.114   9.7422   49.372   16.499   49.372   16.499 0.000000 0.000000     ? 
1 1 1    0    2   39 o   19.008   8.8798  -2.7302   5.8891  ?    1.2242   8.7530  -6.0006   7.9601   21.910   13.865   16.105   11.099 -0.000000 0.000000     ? 
1 1 1    0    2   40 o   16.499   7.7842  -8.5483   5.6748  ?    2.8720   7.0134 -30.2017   9.6573   21.518   13.064   11.479   8.4676 0.000000 0.000000     ? 
1 1 1    0    2   41 o   25.302   10.318   5.2882   5.7612  ?    7.1481   7.5357   2.6720   8.9376   27.281   14.750   23.323   14.431 -0.000000 0.000000     ? 
1 1 1    0    2   42 o  115.860   7.3863   93.300   11.176  ?   102.259   15.542   83.707   16.083  122.047   9.6320  109.673   11.200 -0.000000 0.000000     ? 
1 1 1    0    2   43 o   66.794   10.217   34.489   7.9431  ?    30.225   11.549   38.315   10.942   61.243   16.273   72.346   12.359 0.000000 0.000000     ? 
1 1 1    0    2   44 o  155.318   7.0398  165.453   14.481  ?   154.192   20.742  176.159   20.225  149.939   10.429  160.697   9.4583 0.000000 0.000000     ? 
1 1 1    0    2   45 o   76.662   9.9714   44.839   8.8695  ?    36.776   13.167   51.535   12.000   68.149   16.628   85.176   11.011 0.000000 0.000000     ? 
1 1 1    0    2   46 o   68.523   10.404   35.605   8.2609  ?    27.117   10.978   46.687   12.543   57.003   16.544   80.043   12.622 -0.000000 0.000000     ? 
1 1 1    0    2   47 o  104.603   7.7539   77.106   10.526  ?    80.696   14.481   73.084   15.326  107.568   10.251  101.637   11.637 -0.000000 0.000000     ? 
1 1 1    0    2   48 o   20.470   8.7374   0.2832   5.2350  ?    6.7435   6.7187  -9.7001   8.3520   26.089   13.984   14.852   10.479 -0.000000 0.000000     ? 
1 1 1    0    2   49 o  123.204   8.7863   97.014   13.316  ?    79.460   15.859  138.951   24.513  106.063   11.490  140.345   13.296 -0.000000 0.000000     ? 
1 1 1    0    2   50 o   20.917   9.1288   0.2240   6.0176  ?    6.3592   6.7672 -22.9597   13.155   25.421   13.902   16.413   11.836 -0.000000 0.000000     ? 
1 1 1    0    2   51 o   92.432   12.778   71.664   12.704  ?    87.012   16.496   49.295   19.915  110.703   11.385   74.160   22.881 0.000000 0.000000     ? 
1 1 1    0    2   52 o   59.259   13.442   31.274   10.023  ?    45.445   15.282   20.576   13.278   74.716   17.550   43.803   20.366 -0.000000 0.000000     ? 
1 1 1    0    2   53 o   40.805   11.492   17.097   7.7870  ?    25.746   10.088   4.3453   12.249   54.890   15.799   26.720   16.692 -0.000000 0.000000     ? 
1 1 1    0    2   54 o   34.567   9.6628   8.7401   7.1760  ?    23.459   9.2386 -13.6471   11.394   52.276   15.181   16.857   11.959 -0.000000 0.000000     ? 
1 1 1    0    2   55 o   26.313   11.519   4.0369   8.4811  ?    9.0908   11.281  -2.5345   12.863   29.903   17.304   22.723   15.209 0.000000 0.000000     ? 
1 1 1    0    2   56 o   66.290   14.749   41.016   11.360  ?    45.592   17.902   37.931   14.698   68.619   22.044   63.962   19.600 -0.000000 0.000000     ? 
1 1 1    0    2   57 o   32.970   12.486   12.464   7.6655  ?    15.685   11.180   9.6068   10.531   36.525   18.431   29.415   16.851 0.000000 0.000000     ? 
1 1 1    0    2   58 o   27.394   10.851   4.7404   6.8530  ?    16.238   10.493  -3.8110   9.0495   37.068   18.007   17.719   12.112 0.000000 0.000000     ? 
1 1 1    0    2   59 o   20.521   9.5589   0.1127   7.0581  ?   -8.5538   12.180   4.4940   8.6603   18.403   12.917   22.638   14.094 0.000000 0.000000     ? 
1 1 1    0    3    1 o   40.063   7.4282   12.753   3.4490  270.000   12.876   4.8816   12.629   4.8735   40.327   10.443   39.798   10.567 -0.000000 0.000000  0.36 
1 1 1    0    3    2 o  991.611   12.201  6606.77  162.173   90.000  6588.23  229.113  6625.38  229.582  990.215   17.262  993.007   17.249 0.000000 0.000000  1.00 
1 1 1    0    3    3 o  414.758   7.3684  1156.33   40.932  270.000  1164.13   57.952  1148.56   57.822  416.159   10.397  413.356   10.444 -0.000000 0.000000  0.97 
1 1 1    0    3    4 o  183.215   6.2097  226.741   15.180   90.000  228.783   21.471  224.701   21.463  184.051   8.7425  182.379   8.8210 0.000000 0.000000  0.20 
1 1 1    0    3    5 o  1223.78   14.481 10068.00  237.551  270.000 10063.45  335.884 10072.55  336.012  1223.50   20.480  1224.05   20.479 -0.000000 0.000000  1.00 
1 1 1    0    3    6 o  1204.49   14.286  9750.33  230.653  270.000  9707.74  325.622  9793.22  326.767  1201.85   20.212  1207.14   20.194 0.000000 0.000000  1.00 
1 1 1    0    3    7 f  1064.06   12.912  7606.58  184.157  270.000  7682.88  261.367  7531.34  259.517  1069.37   18.234  1058.75   18.287 -0.000000 0.000000  1.00 
1 1 1    0    3    8 o  191.309   6.2616  247.115   15.984  270.000  254.120   22.624  240.132   22.586  194.051   8.7323  188.566   8.9764 -0.000000 0.000000  0.27 
1 1 1    0    3    9 o  597.528   8.7274  2398.40   69.879   90.000  2414.36   99.035  2382.56   98.614  599.512   12.328  595.544   12.357 0.000000 0.000000  1.00 
1 1 1    0    3   10 o   85.941   6.2915   51.116   7.0744   90.000   51.152   10.008   51.080   10.001   85.972   8.8971   85.909   8.8981 -0.000000 0.000000  0.18 
1 1 1    0    3   11 o  365.199   8.9916  924.471   41.082  270.000  980.162   50.829  819.552   69.767  381.870   9.9389  348.529   14.987 -0.000000 0.000000  0.96 
1 1 1    0    3   12 o  414.139   9.1071  1159.82   47.542  270.000  1136.70   82.011  1171.52   58.346  410.772   14.930  417.506   10.434 0.000000 0.000000  1.00 
1 1 1    0    3   13 o  726.054   13.898  3545.51  135.086  270.000  3431.32  189.038  3664.67  193.109  714.072   19.771  738.035   19.538 -0.000000 0.000000  1.00 
1 1 1    0    3   14 o  1670.19   23.455 18908.44  495.706  270.000 19129.35  610.136 18479.46  850.223  1686.07   26.995  1654.32   38.363 0.000000 0.000000  1.00 
1 1 1    0    3   15 o  230.174   7.8778  354.020   22.844   90.000  346.149   27.897  370.040   39.799  226.582   9.2140  233.766   12.780 0.000000 0.000000  0.00 
1 1 1    0    3   16 o  234.187   6.5322  369.757   20.442  270.000  361.144   28.877  378.408   28.942  231.427   9.3375  236.946   9.1373 0.000000 0.000000  0.87 
1 1 1    0    3   17 o  471.761   7.8086  1496.47   49.344   90.000  1525.95   70.119  1467.53   69.453  476.378   10.987  467.143   11.099 0.000000 0.000000  1.00 
1 1 1    0    3   18 o  448.689   7.6531  1354.17   45.996   90.000  1369.52   65.236  1339.00   64.862  451.224   10.793  446.153   10.853 0.000000 0.000000  1.00 
1 1 1    0    3   19 o  440.360   7.6056  1304.57   44.861   90.000  1293.57   63.279  1315.69   63.609  438.489   10.774  442.232   10.738 -0.000000 0.000000  0.44 
1 1 1    0    3   20 o   74.589   6.8973   39.224   6.5727  270.000   39.277   9.3707   39.172   9.2215   74.610   9.8397   74.569   9.6680 0.000000 0.000000  0.60 
1 1 1    0    3   21 f  197.564   6.4108  263.716   16.906  270.000  265.960   23.859  261.453   23.958  198.423   9.0070  196.704   9.1251 -0.000000 0.000000  0.79 
1 1 1    0    3   22 o  482.075   7.9139  1562.88   51.098  270.000  1518.05   71.703  1609.15   72.839  475.030   11.268  489.120   11.116 -0.000000 0.000000  1.00 
1 1 1    0    3   23 o  315.680   6.8979  670.881   29.140  270.000  655.267   40.987  686.841   41.437  311.948   9.8178  319.412   9.6921 -0.000000 0.000000  0.03 
1 1 1    0    3   24 o  172.402   6.4419  201.146   14.771   90.000  217.939   21.109  185.035   20.676  179.561   8.8129  165.243   9.3981 0.000000 0.000000  0.81 
1 1 1    0    3   25 o  350.523   8.6423  820.149   38.207   90.000  804.935   46.613  851.297   66.697  345.869   10.067  355.178   14.050 -0.000000 0.000000  1.00 
1 1 1    0    3   26 o  581.797   10.487  2216.72   76.803  270.000  2457.03  136.961  2106.49   92.760  603.894   16.939  559.700   12.370 0.000000 0.000000  1.00 
1 1 1    0    3   27 o  188.831   7.9374  239.128   18.937  270.000  250.631   32.612  233.276   23.260  191.930   12.799  185.733   9.3915 -0.000000 0.000000  0.06 
1 1 1    0    3   28 o  628.277   11.220  2684.36   89.022   90.000  2574.68  152.368  2741.20  109.692  618.003   18.418  638.551   12.819 -0.000000 0.000000  1.00 
1 1 1    0    3   29 o  572.579   8.6282  2204.28   66.194  270.000  2230.68   94.019  2178.34   93.211  575.984   12.182  569.173   12.222 0.000000 0.000000  1.00 
1 1 1    0    3   30 f   15.220   7.2035  -2.2216   4.0422   90.000  -1.1640   6.0502  -3.0743   5.4326   16.438   10.813   14.003   9.5204 0.000000 0.000000  0.99 
1 1 1    0    3   31 o  492.538   8.0650  1631.53   53.213   90.000  1653.18   75.597  1610.27   74.917  495.784   11.382  489.291   11.429 0.000000 0.000000  1.00 
1 1 1    0    3   32 o  294.674   6.9426  585.012   27.365  270.000  598.621   38.654  571.338   38.746  298.139   9.6892  291.210   9.9459 -0.000000 0.000000  0.99 
1 1 1    0    3   33 o  232.870   6.8503  366.298   21.293   90.000  350.698   30.227  381.665   30.001  227.882   9.9321  237.859   9.4372 0.000000 0.000000  0.14 
1 1 1    0    3   34 o   17.829   8.2534  -2.2542   5.1853  270.000  -7.9779   7.8972   2.0835   6.8750   15.088   10.549   20.570   12.696 0.000000 0.000000  0.93 
1 1 1    0    3   35 o  235.711   6.8125  375.027   21.455   90.000  376.940   30.585  373.174   30.104  236.298   9.6869  235.125   9.5816 0.000000 0.000000  0.32 
1 1 1    0    3   36 o  214.732   6.8369  311.230   19.552   90.000  282.630   27.126  342.156   28.208  204.368   9.9495  225.097   9.3797 -0.000000 0.000000  0.97 
1 1 1    0    3   37 o   21.100   9.5842  -2.9835   5.5154  270.000   6.6374   10.512  -6.6377   6.4786   28.583   16.633   13.617   9.5277 0.000000 0.000000  0.46 
1 1 1    0    3   38 o  204.695   8.4558  283.605   21.479  ?   281.136   26.022  288.883   38.048  203.809   9.5670  205.582   13.945 -0.000000 0.000000     ? 
1 1 1    0    3   39 o   50.104   11.135   21.558   9.6331  ?   -1.8905   14.162   41.749   13.142   25.487   16.688   74.721   14.746 0.000000 0.000000     ? 
1 1 1    0    3   40 o   36.968   13.099   13.411   7.7312  ?    14.056   13.087   13.064   9.5820   37.685   19.712   36.252   17.256 -0.000000 0.000000     ? 
1 1 1    0    3   41 o  201.501   6.8412  275.280   18.389  ?   268.577   25.702  282.309   26.320  198.970   9.6828  204.031   9.6671 -0.000000 0.000000     ? 
1 1 1    0    3   42 o  121.572   7.2976  102.013   11.670  ?   104.733   16.092   98.995   16.951  123.463   9.8621  119.682   10.759 -0.000000 0.000000     ? 
1 1 1    0    3   43 o   26.614   10.392   5.3738   5.7009  ?    10.745   8.6359   1.2249   7.5896   32.731   16.261   20.497   12.945 0.000000 0.000000     ? 
1 1 1    0    3   44 o  280.248   7.0663  532.890   26.478  ?   531.042   37.857  534.660   37.047  279.730   10.120  280.767   9.8651 0.000000 0.000000     ? 
1 1 1    0    3   45 o   86.378   8.6706   53.336   9.4109  ?    59.362   13.853   48.173   12.824   91.307   11.865   81.449   12.647 0.000000 0.000000     ? 
1 1 1    0    3   46 o   11.285   5.8130 -12.8530   4.4960  ?  -13.1063   5.6148 -12.4002   7.5058   9.8083   7.1552   12.762   9.1633 -0.000000 0.000000     ? 
1 1 1    0    3   47 o  111.884   7.7315   87.890   11.266  ?    91.671   15.424   83.567   16.495  114.841   10.198  108.926   11.623 -0.000000 0.000000     ? 
1 1 1    0    3   48 o   68.757   10.714   37.897   8.4301  ?    29.852   12.430   44.750   11.472   58.969   17.991   78.545   11.641 0.000000 0.000000     ? 
1 1 1    0    3   49 o   31.331   10.774   9.4123   6.9502  ?   -6.8920   13.135   15.752   8.1907   21.597   14.717   41.066   15.740 0.000000 0.000000     ? 
1 1 1    0    3   50 o   36.744   13.041   6.9451   7.3037  ?    1.4376   8.2030   28.014   16.044   21.117   13.387   52.371   22.385 -0.000000 0.000000     ? 
1 1 1    0    3   51 o   36.505   13.333   14.131   8.3784  ?    13.154   11.457   15.255   12.284   35.241   18.441   37.770   19.261 0.000000 0.000000     ? 
1 1 1    0    3   52 o   50.571   14.476   26.101   9.7295  ?    23.550   15.007   27.951   12.779   46.529   21.650   54.612   19.222 -0.000000 0.000000     ? 
1 1 1    0    3   53 o   33.721   11.656   7.5094   7.3563  ?   -1.6638   9.3236   22.638   11.973   19.895   13.198   47.548   19.216 -0.000000 0.000000     ? 
1 1 1    0    3   54 o   18.746   8.7968  -2.2149   6.0717  ?    1.5995   7.9379  -7.5935   9.4259   20.659   13.127   16.833   11.713 -0.000000 0.000000     ? 
1 1 1    0    3   55 o   12.021   8.4331 -15.7872   4.0291  ?   -5.2228   5.1728 -32.0834   6.4246   12.021   8.4331   12.021   8.4331 0.000000 0.000000     ? 
1 1 1    0    3   56 o   17.388   8.5108  -9.7457   6.5455  ?    1.7542   10.050 -18.2174   8.6258   22.444   14.460   12.331   8.9807 -0.000000 0.000000     ? 
1 1 1    0    3   57 o   24.840   10.717   3.5876   7.1560  ?   -2.6483   9.8688   10.502   10.392   19.361   13.068   30.319   16.989 -0.000000 0.000000     ? 
1 1 1    0    3   58 o   22.022   9.9920   2.3681   6.7214  ?    0.3153   10.442   3.8204   8.7829   21.408   14.124   22.637   14.138 0.000000 0.000000     ? 
1 1 1    0    3   59 o   18.149   8.8742  -4.4359   6.8986  ?   -2.7455   11.533  -5.3778   8.6086   20.138   13.741   16.161   11.234 0.000000 0.000000     ? 
1 1 1    0    4    0 o  242.164   9.1070  396.735   29.388   0.0000  391.964   41.450  401.557   41.674  240.680   12.925  243.648   12.833 0.000000 0.000000  0.87 
1 1 1    0    4    1 o  632.907   11.010  2692.58   87.985   0.0000  2689.98  107.752  2697.78  152.413  632.741   12.708  633.074   17.982 0.000000 0.000000  1.00 
1 1 1    0    4    2 o  1126.40   13.511  8528.19  203.999   0.0000  8457.24  287.546  8600.09  289.461  1121.68   19.125  1131.12   19.091 -0.000000 0.000000  1.00 
1 1 1    0    4    3 o  159.834   6.1390  172.890   13.072  180.000  170.540   18.462  175.253   18.510  158.727   8.7322  160.941   8.6313 0.000000 0.000000  0.29 
1 1 1    0    4    4 o  397.250   8.8927  1063.04   44.576   0.0000  1059.10   77.050  1065.03   54.649  396.460   14.534  398.041   10.251 -0.000000 0.000000  1.00 
1 1 1    0    4    5 o  371.358   7.0915  927.159   35.264  180.000  920.539   49.820  933.806   49.921  370.024   10.055  372.691   10.003 0.000000 0.000000  1.00 
1 1 1    0    4    6 o  382.961   7.1870  985.919   36.858  360.000  982.131   52.111  989.711   52.139  382.222   10.181  383.700   10.147 0.000000 0.000000  1.00 
1 1 1    0    4    7 o  653.917   9.1944  2872.42   80.572  360.000  2877.26  113.995  2867.58  113.897  654.469   12.997  653.365   13.008 0.000000 0.000000  1.00 
1 1 1    0    4    8 o  333.486   6.8935  747.930   30.775  180.000  750.223   43.550  745.643   43.495  333.999   9.7398  332.973   9.7579 -0.000000 0.000000  0.26 
1 1 1    0    4    9 o  1373.33   15.977 12672.55  294.128  180.000 12581.25  414.745 12764.92  417.186  1368.35   22.611  1378.32   22.580 0.000000 0.000000  1.00 
1 1 1    0    4   10 o  419.283   7.4391  1181.47   41.776  180.000  1172.59   58.956  1190.42   59.205  417.698   10.538  420.869   10.503 -0.000000 0.000000  1.00 
1 1 1    0    4   11 o  337.743   8.7906  790.640   37.091  360.000  836.691   45.820  703.109   63.171  352.773   9.7002  322.713   14.663 -0.000000 0.000000  0.72 
1 1 1    0    4   12 f  1068.92   15.847  7616.60  213.463  360.000  7490.45  259.805  7878.68  374.479  1055.87   18.357  1081.97   25.837 -0.000000 0.000000  1.00 
1 1 1    0    4   13 o  208.359   9.0564  294.709   25.079  180.000  285.992   35.568  303.327   35.366  205.214   13.043  211.504   12.568 0.000000 0.000000  0.81 
1 1 1    0    4   14 o  214.236   6.4057  309.586   18.330   0.0000  314.992   25.918  304.177   25.927  216.128   8.9758  212.344   9.1415 -0.000000 0.000000  0.03 
1 1 1    0    4   15 o  322.640   8.7397  722.769   35.151  180.000  765.497   43.369  640.943   60.016  337.353   9.6020  307.927   14.606 0.000000 0.000000  1.00 
1 1 1    0    4   16 o  311.620   6.8290  653.596   28.480  180.000  663.287   40.323  643.949   40.230  313.939   9.5963  309.301   9.7188 -0.000000 0.000000  0.96 
1 1 1    0    4   17 o  633.719   9.0576  2700.83   76.917   0.0000  2724.66  109.017  2677.20  108.540  636.510   12.781  630.927   12.838 -0.000000 0.000000  1.00 
1 1 1    0    4   18 o  600.011   8.7883  2421.83   70.659  180.000  2409.59   99.832  2434.12  100.021  598.488   12.448  601.535   12.409 0.000000 0.000000  0.99 
1 1 1    0    4   19 f  135.878   6.3427  125.547   11.444  180.000  125.151   16.151  125.946   16.218  135.661   8.9657  136.095   8.9741 -0.000000 0.000000  0.85 
1 1 1    0    4   20 o  157.021   6.3414  167.135   13.254  180.000  170.575   18.814  163.745   18.676  158.652   8.9053  155.389   9.0306 0.000000 0.000000  0.77 
1 1 1    0    4   21 o  300.910   6.8179  609.868   27.449   0.0000  597.306   38.799  622.457   38.839  297.785   9.7375  304.034   9.5454 0.000000 0.000000  0.99 
1 1 1    0    4   22 o  301.856   6.8246  613.518   27.561   0.0000  595.108   38.755  632.356   39.202  297.249   9.7441  306.463   9.5579 -0.000000 0.000000  0.90 
1 1 1    0    4   23 o  213.443   6.5035  307.489   18.540  360.000  309.989   26.320  305.027   26.119  214.309   9.1950  212.577   9.1997 0.000000 0.000000  0.95 
1 1 1    0    4   24 o  290.033   8.2153  555.861   30.126  180.000  602.951   52.750  533.068   36.699  298.752   13.223  281.315   9.7527 0.000000 0.000000  0.05 
1 1 1    0    4   25 o  520.053   9.9604  1792.26   65.325  180.000  1738.93   79.387  1904.07  114.959  508.540   11.652  531.566   16.157 -0.000000 0.000000  1.00 
1 1 1    0    4   26 o  627.197   12.830  2650.41  107.669  360.000  2526.83  150.684  2779.32  153.902  612.187   18.388  642.208   17.898 0.000000 0.000000  1.00 
1 1 1    0    4   27 o  397.305   7.4736  1061.23   39.729  180.000  1124.05   56.849  1001.27   55.543  408.836   10.382  385.775   10.753 -0.000000 0.000000  0.98 
1 1 1    0    4   28 o  223.960   8.1340  338.103   22.923  180.000  343.225   39.678  335.536   28.085  224.914   13.258  223.007   9.4274 -0.000000 0.000000  0.99 
1 1 1    0    4   29 o   66.719   8.6652   33.014   6.8871  360.000   29.563   9.9982   36.130   9.5007   62.356   13.653   71.082   10.675 0.000000 0.000000  0.17 
1 1 1    0    4   30 o  287.813   6.8594  557.945   26.411  180.000  559.536   37.233  556.334   37.470  288.233   9.6552  287.392   9.7458 -0.000000 0.000000  0.52 
1 1 1    0    4   31 o   63.553   9.7190   30.864   7.1553  180.000   38.595   10.365   23.825   9.8900   73.325   11.348   53.780   15.781 0.000000 0.000000  0.56 
1 1 1    0    4   32 o  734.517   9.9978  3630.75   98.416  360.000  3656.78  139.356  3604.85  139.006  737.153   14.106  731.882   14.172 -0.000000 0.000000  1.00 
1 1 1    0    4   33 o  587.328   8.8233  2321.25   69.431  180.000  2280.00   97.985  2362.85   98.397  582.066   12.564  592.589   12.392 0.000000 0.000000  1.00 
1 1 1    0    4   34 f  385.756   7.4261  1001.99   38.354  180.000  1019.02   54.154  984.854   54.327  389.067   10.394  382.445   10.609 -0.000000 0.000000  1.00 
1 1 1    0    4   35 o  788.892   10.485  4193.18  110.856  360.000  4140.93  155.909  4246.60  157.654  783.914   14.840  793.870   14.817 -0.000000 0.000000  1.00 
1 1 1    0    4   36 o   87.698   8.2466   54.312   9.2054  360.000   55.564   13.469   53.215   12.610   88.578   11.949   86.817   11.369 0.000000 0.000000  0.99 
1 1 1    0    4   37 o   30.305   11.810   6.9603   6.6345  360.000   3.9982   8.0122   13.421   11.834   23.780   14.199   36.831   18.877 -0.000000 0.000000  0.79 
1 1 1    0    4   38 o  256.006   6.9065  442.822   23.629  ?   448.605   33.141  436.843   33.700  257.742   9.6169  254.270   9.9155 -0.000000 0.000000     ? 
1 1 1    0    4   39 o  171.709   10.081  201.818   22.476  ?   160.087   30.487  251.499   33.265  151.637   15.350  191.780   13.071 -0.000000 0.000000     ? 
1 1 1    0    4   40 o  190.747   8.5510  250.557   20.386  ?   254.969   25.086  241.979   34.983  193.876   9.7020  187.618   14.084 0.000000 0.000000     ? 
1 1 1    0    4   41 o   53.233   11.467   24.008   7.1842  ?    26.029   9.8381   21.700   10.516   57.102   14.865   49.365   17.464 -0.000000 0.000000     ? 
1 1 1    0    4   42 o   15.503   7.4411  -3.8566   4.7396  ?   -7.4544   7.3453  -1.2900   6.2039   14.495   10.142   16.511   10.891 0.000000 0.000000     ? 
1 1 1    0    4   43 o   49.894   11.584   21.833   6.9503  ?    19.219   10.282   24.032   9.4311   45.435   17.692   54.353   14.960 0.000000 0.000000     ? 
1 1 1    0    4   44 o  250.939   6.9633  427.870   23.335  ?   411.646   33.192  443.726   32.813  246.133   10.093  255.744   9.5964 0.000000 0.000000     ? 
1 1 1    0    4   45 o   56.420   11.473   27.305   7.7022  ?    20.655   11.259   33.155   10.560   46.671   18.595   66.169   13.443 0.000000 0.000000     ? 
1 1 1    0    4   46 f   80.959   9.6497   49.655   9.0955  ?    57.234   12.219   40.236   13.621   90.083   10.483   71.836   16.204 -0.000000 0.000000     ? 
1 1 1    0    4   47 o   36.732   9.8079   11.723   6.4319  ?    22.748   8.7007  -1.5613   9.5506   52.906   14.188   20.559   13.545 -0.000000 0.000000     ? 
1 1 1    0    4   48 o  102.081   8.1118   74.702   10.532  ?    65.110   15.413   83.104   14.426   95.019   12.736  109.142   10.050 0.000000 0.000000     ? 
1 1 1    0    4   49 o   36.416   12.926   13.810   7.7580  ?    9.4774   15.072   15.371   9.0488   33.237   19.649   39.594   16.801 0.000000 0.000000     ? 
1 1 1    0    4   50 o   69.165   15.244   42.846   12.358  ?    40.820   19.079   44.312   16.221   65.368   23.694   72.963   19.184 0.000000 0.000000     ? 
1 1 1    0    4   51 o   66.222   11.797   36.000   8.9074  ?    35.067   14.022   36.631   11.534   63.611   18.888   68.833   14.139 0.000000 0.000000     ? 
1 1 1    0    4   52 o   49.416   14.773   25.351   9.8669  ?    25.816   12.564   24.603   15.939   51.645   19.406   47.187   22.279 0.000000 0.000000     ? 
1 1 1    0    4   53 o   67.955   11.478   37.331   9.0667  ?    24.085   11.982   55.075   13.868   49.737   19.030   86.173   12.837 -0.000000 0.000000     ? 
1 1 1    0    4   54 o   30.317   12.201   8.9355   8.1694  ?    13.467   11.054   3.4814   12.127   34.868   18.150   25.765   16.311 0.000000 0.000000     ? 
1 1 1    0    4   55 o   93.600   14.078   86.741   13.713  ?   116.912   17.610   40.246   21.860  128.303   10.389   58.896   26.168 0.000000 0.000000     ? 
1 1 1    0    4   56 o   17.978   8.8035  -7.1348   7.4091  ?  -12.8781   11.530  -3.0955   9.6697   16.959   12.032   18.996   12.855 -0.000000 0.000000     ? 
1 1 1    0    4   57 o   22.032   9.9176   0.2779   6.8181  ?   -6.4886   9.4396   7.6581   9.8584   16.985   11.797   27.078   15.946 -0.000000 0.000000     ? 
1 1 1    0    4   58 o   49.161   13.214   25.479   8.2692  ?    27.015   11.223   23.655   12.230   52.534   17.791   45.789   19.542 -0.000000 0.000000     ? 
1 1 1    0    4   59 o   30.205   12.399   11.682   8.1021  ?    13.617   12.744   10.369   10.497   31.700   18.371   28.711   16.658 0.000000 0.000000     ? 
1 1 1    0    5    1 o  246.922   6.4287  410.667   21.225  270.000  405.825   29.996  415.521   30.037  245.453   9.1399  248.391   9.0429 -0.000000 0.000000  0.96 
1 1 1    0    5    2 o  968.425   11.986  6300.68  155.580   90.000  6310.49  220.139  6290.89  219.909  969.179   16.946  967.671   16.955 -0.000000 0.000000  1.00 
1 1 1    0    5    3 o  262.892   6.4980  465.305   22.850  270.000  464.945   32.295  465.665   32.333  262.790   9.1877  262.994   9.1915 -0.000000 0.000000  1.00 
1 1 1    0    5    4 o  111.385   6.1202   84.730   9.0145  270.000   82.813   12.746   86.648   12.751  110.077   8.7601  112.693   8.5490 -0.000000 0.000000  0.37 
1 1 1    0    5    5 o   93.306   6.1715   59.933   7.5645   90.000   58.025   10.697   61.842   10.699   91.738   8.8847   94.874   8.5680 0.000000 0.000000  0.85 
1 1 1    0    5    6 o  971.939   12.030  6345.70  156.717  270.000  6397.00  222.287  6295.01  220.983  975.849   16.994  968.029   17.031 0.000000 0.000000  0.97 
1 1 1    0    5    7 o  209.690   6.3219  296.544   17.707  270.000  296.130   25.051  296.957   25.032  209.542   8.9504  209.838   8.9306 0.000000 0.000000  0.70 
1 1 1    0    5    8 o  242.438   6.4491  395.926   20.903  270.000  391.187   29.534  400.681   29.588  240.972   9.1677  243.903   9.0727 0.000000 0.000000  0.44 
1 1 1    0    5    9 o   32.801   8.4231   9.5961   3.4092   90.000   9.3419   4.8228   9.8500   4.8198   32.191   11.999   33.411   11.825 -0.000000 0.000000  0.82 
1 1 1    0    5   10 o  401.588   8.9389  1082.61   45.320  270.000  1077.43   55.497  1092.98   78.524  400.365   10.350  402.810   14.577 -0.000000 0.000000  1.00 
1 1 1    0    5   11 o  1182.07   17.138  9276.91  254.979  270.000  9746.63  450.024  9054.83  309.441  1203.31   27.917  1160.84   19.887 0.000000 0.000000  1.00 
1 1 1    0    5   12 o   26.343   8.9906   6.8490   3.6573  270.000   5.7144   6.5536   7.3622   4.4075   24.814   13.640   27.873   11.716 0.000000 0.000000  0.08 
1 1 1    0    5   13 o  1205.11   20.302  9786.64  327.717  270.000  9620.80  460.819  9956.33  466.152  1194.75   28.794  1215.47   28.629 0.000000 0.000000  1.00 
1 1 1    0    5   14 o  710.781   11.934  3415.80  107.132  270.000  3347.61  184.462  3450.51  131.601  705.011   19.541  716.550   13.704 -0.000000 0.000000  1.00 
1 1 1    0    5   15 o  436.906   9.1962  1264.48   50.760  270.000  1224.77   61.798  1346.84   88.996  426.762   10.812  447.051   14.879 0.000000 0.000000  1.00 
1 1 1    0    5   16 o   45.318   8.3156   16.279   4.3680   90.000   16.125   6.1616   16.435   6.1931   45.040   11.804   45.595   11.716 -0.000000 0.000000  0.08 
1 1 1    0    5   17 o  292.012   6.7330  574.266   26.307  270.000  581.063   37.224  567.484   37.183  293.750   9.4698  290.273   9.5738 -0.000000 0.000000  0.50 
1 1 1    0    5   18 o   53.400   7.9214   21.497   4.9941  270.000   20.765   7.0751   22.223   7.0504   52.199   11.557   54.602   10.836 -0.000000 0.000000  0.00 
1 1 1    0    5   19 o  216.855   6.4505  317.398   18.685  270.000  321.617   26.410  313.170   26.440  218.316   9.0545  215.395   9.1896 -0.000000 0.000000  0.51 
1 1 1    0    5   20 o  130.843   6.3796  116.570   11.070   90.000  120.629   15.723  112.580   15.588  133.161   8.8939  128.524   9.1487 0.000000 0.000000  0.77 
1 1 1    0    5   21 o  404.289   7.4100  1099.75   40.121  270.000  1107.12   56.739  1092.39   56.739  405.651   10.444  402.928   10.515 -0.000000 0.000000  1.00 
1 1 1    0    5   22 o  242.359   6.5790  396.044   21.315  270.000  393.956   30.053  398.157   30.235  241.713   9.3008  243.004   9.3074 -0.000000 0.000000  0.99 
1 1 1    0    5   23 o  553.206   8.4674  2058.01   62.763   90.000  2065.72   88.958  2050.38   88.563  554.238   11.979  552.174   11.971 0.000000 0.000000  1.00 
1 1 1    0    5   24 o  339.996   8.7877  792.035   37.446  270.000  817.684   46.035  741.883   64.373  348.625   9.8627  331.368   14.547 -0.000000 0.000000  1.00 
1 1 1    0    5   25 o   80.492   7.2702   45.602   7.4875   90.000   44.185   10.678   46.973   10.502   79.084   10.601   81.899   9.9519 0.000000 0.000000  0.59 
1 1 1    0    5   26 o  355.686   10.134  853.969   48.164   90.000  849.032   68.405  858.823   67.826  354.645   14.435  356.727   14.227 0.000000 0.000000  1.00 
1 1 1    0    5   27 o   54.763   9.4546   23.337   6.0130   90.000   21.274   8.2835   25.634   8.7423   51.531   13.868   57.996   12.855 -0.000000 0.000000  0.27 
1 1 1    0    5   28 o   47.368   12.264   19.635   6.9052  270.000   18.891   8.4001   21.187   12.126   47.191   15.061   47.545   19.360 0.000000 0.000000  0.15 
1 1 1    0    5   29 o  301.103   6.9212  610.344   27.879   90.000  629.438   39.735  591.832   39.125  305.764   9.7108  296.442   9.8647 0.000000 0.000000  1.00 
1 1 1    0    5   30 o  205.523   6.7419  285.325   18.493  270.000  281.495   26.007  289.241   26.301  204.118   9.5468  206.929   9.5220 -0.000000 0.000000  0.97 
1 1 1    0    5   31 o  498.082   8.1148  1668.66   54.147  270.000  1660.80   76.322  1676.62   76.832  496.901   11.465  499.263   11.487 -0.000000 0.000000  0.94 
1 1 1    0    5   32 o  128.663   7.0269  113.063   11.877   90.000  130.118   17.159   97.378   16.455  138.275   9.3499  119.051   10.492 0.000000 0.000000  0.09 
1 1 1    0    5   33 o  506.448   10.926  1742.18   69.566   90.000  1765.85   85.242  1694.99  120.372  512.170   12.425  500.727   17.975 -0.000000 0.000000  1.00 
1 1 1    0    5   34 o  281.735   6.9424  535.287   26.153   90.000  546.966   36.798  523.368   37.176  284.876   9.6555  278.593   9.9778 -0.000000 0.000000  0.95 
1 1 1    0    5   35 o  300.108   7.0166  607.075   28.171   90.000  611.692   39.653  602.369   40.030  301.276   9.8364  298.939   10.009 -0.000000 0.000000  0.04 
1 1 1    0    5   36 o  275.612   6.9652  512.575   25.668  270.000  519.644   36.081  505.333   36.524  277.565   9.7184  273.659   9.9805 -0.000000 0.000000  1.00 
1 1 1    0    5   37 o  189.325   8.2169  237.176   19.593  ?   264.556   34.396  224.023   23.839  196.894   13.159  181.757   9.8445 0.000000 0.000000     ? 
1 1 1    0    5   38 o  165.437   6.9178  185.951   15.225  ?   182.575   21.293  189.482   21.778  163.889   9.7659  166.985   9.8005 -0.000000 0.000000     ? 
1 1 1    0    5   39 f   80.299   13.428   50.102   12.538  ?    53.073   18.426   47.540   17.109   82.762   19.068   77.836   18.911 0.000000 0.000000     ? 
1 1 1    0    5   40 o   50.671   12.770   24.919   8.6996  ?    15.023   14.655   30.304   10.811   39.022   20.737   62.320   14.908 -0.000000 0.000000     ? 
1 1 1    0    5   41 o  248.915   6.9294  419.573   23.048  ?   415.151   32.830  423.872   32.365  247.586   9.9223  250.244   9.6754 0.000000 0.000000     ? 
1 1 1    0    5   42 o   17.919   8.1376  -1.6868   4.9201  ?   -8.9430   7.6251   3.4895   6.4402   14.242   10.042   21.597   12.808 0.000000 0.000000     ? 
1 1 1    0    5   43 o   45.436   11.113   18.913   6.8739  ?    10.709   9.9127   26.511   9.5404   32.786   17.154   58.086   14.132 0.000000 0.000000     ? 
1 1 1    0    5   44 o  146.206   7.1462  146.949   13.822  ?   153.805   19.202  139.577   19.911  149.949   9.6385  142.462   10.553 -0.000000 0.000000     ? 
1 1 1    0    5   45 o   66.008   10.807   34.657   8.2453  ?    40.277   11.412   28.518   11.927   74.015   12.588   58.001   17.570 -0.000000 0.000000     ? 
1 1 1    0    5   46 o  344.751   7.3937  808.859   34.093  ?   767.456   47.451  853.040   49.017  335.560   10.566  353.942   10.345 -0.000000 0.000000     ? 
1 1 1    0    5   47 o   46.446   12.569   20.051   7.3463  ?    21.473   11.129   18.952   9.7797   47.819   18.352   45.073   17.179 0.000000 0.000000     ? 
1 1 1    0    5   48 o   31.867   12.515   9.4093   7.7278  ?    7.1941   9.8411   12.972   12.481   28.190   16.228   35.544   19.057 0.000000 0.000000     ? 
1 1 1    0    5   49 o   28.252   12.283   4.9750   9.0060  ?    6.5461   13.221   3.6147   12.302   29.723   17.991   26.781   16.729 0.000000 0.000000     ? 
1 1 1    0    5   50 o   54.344   14.801   26.794   11.600  ?    45.849   18.097   13.508   15.112   72.403   21.428   36.286   20.425 0.000000 0.000000     ? 
1 1 1    0    5   51 o   17.646   8.5260  -4.3286   5.9016  ?   -4.5956   7.2740  -3.8143   10.095   15.664   10.748   19.628   13.238 -0.000000 0.000000     ? 
1 1 1    0    5   52 o   90.231   11.912   64.126   12.479  ?    61.081   19.732   66.155   16.109   86.099   19.604   94.362   13.535 -0.000000 0.000000     ? 
1 1 1    0    5   53 o   17.357   8.3516  -4.0017   5.9006  ?   -7.8905   9.7555  -1.7584   7.4096   17.173   11.942   17.540   11.678 0.000000 0.000000     ? 
1 1 1    0    5   54 o   61.336   12.154   33.339   8.6663  ?    36.826   11.489   28.736   13.200   68.259   14.235   54.413   19.704 -0.000000 0.000000     ? 
1 1 1    0    5   55 o   70.227   13.978   58.327   18.292  ?   -8.1207   32.135   90.177   22.248   32.777   22.515  107.678   16.572 0.000000 0.000000     ? 
1 1 1    0    5   56 o   41.253   12.999   18.982   7.7630  ?    16.754   11.646   20.764   10.414   37.745   18.861   44.761   17.893 0.000000 0.000000     ? 
1 1 1    0    5   57 o   43.618   13.284   20.950   8.0211  ?    24.364   11.910   18.116   10.851   47.588   19.154   39.648   18.411 0.000000 0.000000     ? 
1 1 1    0    5   58 o   20.691   9.1464  -1.8083   6.3714  ?  -16.8394   9.9745   8.5520   8.2809   14.022   10.139   27.360   15.226 0.000000 0.000000     ? 
1 1 1    0    6    0 o   92.198   8.7056   58.524   10.545  180.000   58.524   10.545   0.0000   0.0000   92.198   8.7056   92.198   8.7056 -0.000000 0.000000  0.43 
1 1 1    0    6    1 o  600.230   8.7381  2420.22   70.281  360.000  2427.29   99.464  2413.17   99.322  601.107   12.348  599.352   12.367 -0.000000 0.000000  1.00 
1 1 1    0    6    2 o  428.000   7.4451  1231.10   42.682  360.000  1239.32   60.434  1222.92   60.288  429.431   10.506  426.570   10.552 0.000000 0.000000  0.98 
1 1 1    0    6    3 o  589.831   8.6419  2337.03   68.302  180.000  2319.49   96.356  2354.75   96.832  587.602   12.238  592.060   12.205 -0.000000 0.000000  0.99 
1 1 1    0    6    4 o   97.697   6.1553   65.547   7.9153   0.0000   63.588   11.184   67.512   11.204   96.163   8.8425   99.230   8.5650 -0.000000 0.000000  0.70 
1 1 1    0    6    5 o  228.483   6.3986  351.829   19.537  360.000  344.823   27.582  358.884   27.677  226.180   9.1254  230.786   8.9719 0.000000 0.000000  0.86 
1 1 1    0    6    6 o  1439.75   20.474 14004.74  372.866   0.0000 14132.22  458.406 13755.51  640.987  1450.21   23.581  1429.29   33.477 -0.000000 0.000000  1.00 
1 1 1    0    6    7 o  1329.87   15.538 11881.88  276.985  180.000 12000.56  393.243 11765.02  390.207  1336.47   21.950  1323.27   21.998 -0.000000 0.000000  1.00 
1 1 1    0    6    8 o  512.185   8.0647  1762.44   55.341  180.000  1752.18   78.150  1772.77   78.378  510.685   11.422  513.684   11.388 -0.000000 0.000000  0.94 
1 1 1    0    6    9 o  680.266   9.4134  3108.43   85.817   0.0000  3096.48  121.231  3120.43  121.497  678.954   13.324  681.579   13.301 -0.000000 0.000000  1.00 
1 1 1    0    6   10 o  712.219   11.852  3402.83  106.592  360.000  3388.18  130.421  3432.30  184.981  710.199   13.703  714.239   19.341 -0.000000 0.000000  1.00 
1 1 1    0    6   11 o  608.801   8.8246  2490.06   71.991   0.0000  2477.08  101.670  2503.11  101.953  607.206   12.495  610.396   12.464 0.000000 0.000000  0.97 
1 1 1    0    6   12 o  138.559   9.3711  133.338   16.489  360.000  100.326   22.859  169.146   23.808  119.571   14.874  157.546   11.404 -0.000000 0.000000  0.14 
1 1 1    0    6   13 o  252.174   6.5397  428.386   22.050  180.000  421.036   31.125  435.792   31.243  249.986   9.3119  254.363   9.1847 -0.000000 0.000000  0.90 
1 1 1    0    6   14 o  381.642   8.8569  980.150   42.594  180.000  978.480   52.115  983.510   73.922  381.426   10.203  381.858   14.480 0.000000 0.000000  1.00 
1 1 1    0    6   15 o  147.260   6.2820  147.149   12.296  180.000  140.839   17.343  153.526   17.436  144.016   9.0605  150.503   8.7040 0.000000 0.000000  0.56 
1 1 1    0    6   16 o  591.821   8.7163  2355.78   69.123  360.000  2353.41   97.815  2358.15   97.695  591.521   12.341  592.120   12.313 0.000000 0.000000  1.00 
1 1 1    0    6   17 o  254.455   6.5751  436.466   22.367  360.000  424.950   31.611  448.013   31.653  251.063   9.4171  257.847   9.1785 0.000000 0.000000  0.78 
1 1 1    0    6   18 o  610.762   8.8763  2509.66   72.646  360.000  2521.53  102.772  2497.80  102.702  612.211   12.527  609.312   12.579 -0.000000 0.000000  1.00 
1 1 1    0    6   19 o  267.409   6.6442  481.921   23.764  360.000  481.771   33.540  482.072   33.676  267.370   9.3786  267.448   9.4139 -0.000000 0.000000  1.00 
1 1 1    0    6   20 o  613.255   8.9081  2530.15   73.204   0.0000  2520.36  103.524  2539.94  103.528  612.063   12.622  614.446   12.574 0.000000 0.000000  0.78 
1 1 1    0    6   21 o  402.575   7.3929  1090.44   39.859  180.000  1093.70   56.483  1087.21   56.255  403.174   10.461  401.976   10.450 0.000000 0.000000  1.00 
1 1 1    0    6   22 o   94.987   6.6685   62.375   8.2759  360.000   58.343   11.662   66.465   11.746   91.704   9.7589   98.270   9.0905 -0.000000 0.000000  0.54 
1 1 1    0    6   23 o  481.317   7.9304  1557.79   51.135  180.000  1549.10   72.134  1566.57   72.498  479.965   11.219  482.668   11.212 -0.000000 0.000000  1.00 
1 1 1    0    6   24 o  299.850   8.3091  597.012   31.480  360.000  578.536   38.398  634.885   54.975  293.111   9.7916  306.590   13.427 -0.000000 0.000000  0.06 
1 1 1    0    6   25 o  486.590   7.9826  1592.04   52.035   0.0000  1593.96   73.494  1590.11   73.685  486.887   11.267  486.292   11.311 -0.000000 0.000000  1.00 
1 1 1    0    6   26 o   34.663   12.163   11.776   6.7562  180.000   12.425   10.509   11.319   8.8209   35.481   17.877   33.845   16.498 0.000000 0.000000  0.15 
1 1 1    0    6   27 o  257.566   6.7534  446.892   23.241  360.000  423.836   32.547  470.878   33.198  250.741   9.7106  264.390   9.3882 -0.000000 0.000000  0.84 
1 1 1    0    6   28 o  389.840   8.9893  1009.19   44.292  180.000  980.476   54.006  1068.18   77.407  381.740   10.566  397.941   14.546 0.000000 0.000000  1.00 
1 1 1    0    6   29 o  177.211   6.6752  212.632   15.759  180.000  209.045   22.419  216.135   22.157  175.697   9.5782  178.725   9.3001 0.000000 0.000000  0.29 
1 1 1    0    6   30 o  245.910   6.7908  407.765   22.320  180.000  406.987   31.396  408.561   31.737  245.677   9.5605  246.142   9.6466 -0.000000 0.000000  1.00 
1 1 1    0    6   31 o  478.641   7.9961  1541.23   51.269  180.000  1534.05   72.648  1548.34   72.363  477.523   11.357  479.759   11.259 0.000000 0.000000  1.00 
1 1 1    0    6   32 o  738.542   10.034  3671.80   99.309  180.000  3686.04  140.363  3657.53  140.525  739.984   14.154  737.100   14.226 -0.000000 0.000000  1.00 
1 1 1    0    6   33 o   81.357   8.8937   47.410   8.9998  360.000   49.963   13.184   45.183   12.316   83.515   12.622   79.198   12.533 0.000000 0.000000  0.58 
1 1 1    0    6   34 f  155.621   6.9166  164.434   14.288   0.0000  153.577   19.895  175.998   20.532  150.218   9.9750  161.024   9.5843 -0.000000 0.000000  0.47 
1 1 1    0    6   35 o  121.432   7.4589  101.069   11.673  180.000   78.343   15.932  127.408   17.151  106.118   11.539  136.747   9.4547 -0.000000 0.000000  0.71 
1 1 1    0    6   36 o  215.964   8.3206  313.030   22.527   0.0000  306.374   27.430  326.818   39.481  212.864   9.6526  219.065   13.556 -0.000000 0.000000  0.81 
1 1 1    0    6   37 o  234.234   8.6082  380.863   24.972  ?   348.684   43.245  396.963   30.588  226.022   14.399  242.447   9.4385 0.000000 0.000000     ? 
1 1 1    0    6   38 o  436.478   9.4811  1283.78   52.481  ?   1273.20   64.518  1304.46   90.225  434.418   11.089  438.537   15.382 0.000000 0.000000     ? 
1 1 1    0    6   39 o  148.430   9.2105  156.768   16.347  ?   139.995   28.864  164.689   19.835  141.303   15.728  155.558   9.5900 0.000000 0.000000     ? 
1 1 1    0    6   40 o  144.247   8.9376  145.413   15.870  ?   138.882   27.359  148.725   19.482  140.912   14.853  147.582   9.9457 -0.000000 0.000000     ? 
1 1 1    0    6   41 o  203.989   8.5256  286.115   21.808  ?   290.177   26.859  278.255   37.360  206.792   9.7328  201.187   14.001 0.000000 0.000000     ? 
1 1 1    0    6   42 o  109.130   10.110   86.778   12.856  ?    79.025   22.027   90.783   15.832  103.716   17.275  114.544   10.508 -0.000000 0.000000     ? 
1 1 1    0    6   43 o  191.697   8.2385  240.135   20.059  ?   290.397   35.079  215.715   24.451  205.647   12.832  177.747   10.336 -0.000000 0.000000     ? 
1 1 1    0    6   44 o   41.034   11.343   14.900   7.1506  ?    25.525   10.473   5.6217   9.7867   55.297   16.251   26.770   15.830 0.000000 0.000000     ? 
1 1 1    0    6   45 o  171.423   7.0279  200.872   16.026  ?   193.334   22.244  209.008   23.109  168.047   9.9484  174.799   9.9295 -0.000000 0.000000     ? 
1 1 1    0    6   46 o   22.320   9.7463  -1.8678   6.1883  ?   -9.2610   8.0619   8.7365   9.6552   14.657   10.332   29.984   16.529 -0.000000 0.000000     ? 
1 1 1    0    6   47 f  157.929   7.1166  171.493   14.914  ?   169.844   20.522  173.340   21.712  157.210   9.8201  158.647   10.303 -0.000000 0.000000     ? 
1 1 1    0    6   48 o   62.449   12.638   28.110   9.0377  ?    18.372   10.721   52.026   16.802   43.192   18.284   81.705   17.451 -0.000000 0.000000     ? 
1 1 1    0    6   49 o   19.745   8.9983  -0.3388   5.7402  ?    3.0605   7.3446  -5.6741   9.2015   21.786   13.293   17.704   12.131 -0.000000 0.000000     ? 
1 1 1    0    6   50 o   27.053   11.901   4.3820   8.3506  ?    4.4508   10.267   4.2475   14.354   25.584   15.660   28.521   17.925 -0.000000 0.000000     ? 
1 1 1    0    6   51 o   92.340   9.1398   63.002   10.462  ?    59.472   15.831   65.739   13.941   89.000   14.390   95.681   11.273 0.000000 0.000000     ? 
1 1 1    0    6   52 o   25.043   11.112   3.2824   7.7990  ?    1.5509   10.974   5.0497   11.086   23.663   15.192   26.422   16.220 -0.000000 0.000000     ? 
1 1 1    0    6   53 o   82.608   13.576   58.462   11.497  ?    51.968   21.625   61.022   13.575   73.586   24.576   91.631   11.543 0.000000 0.000000     ? 
1 1 1    0    6   54 o   32.344   12.841   11.221   8.2399  ?    6.8812   16.347   12.699   9.5406   30.613   19.194   34.076   17.064 0.000000 0.000000     ? 
1 1 1    0    6   55 o   33.053   13.395   10.898   8.3366  ?    14.766   17.074   9.6877   9.5527   36.179   21.135   29.927   16.462 0.000000 0.000000     ? 
1 1 1    0    6   56 o   33.402   11.906   12.642   7.3769  ?    17.487   9.6235   5.7394   11.487   40.479   17.340   26.326   16.320 -0.000000 0.000000     ? 
1 1 1    0    6   57 o   20.238   9.2298  -0.1363   6.2823  ?   -7.6823   9.6334   5.4478   8.2869   16.599   11.615   23.876   14.347 0.000000 0.000000     ? 
1 1 1    0    6   58 o   22.665   10.288   2.9843   7.1215  ?    1.9843   10.549   3.8218   9.6532   22.319   14.539   23.010   14.560 0.000000 0.000000     ? 
1 1 1    0    7    1 o  315.488   8.4454  681.304   33.421   90.000  638.876   57.355  703.115   41.123  307.635   13.965  323.342   9.5006 -0.000000 0.000000  0.91 
1 1 1    0    7    2 o   26.537   7.6986   6.6075   2.7095  270.000   6.2986   3.8252   6.9186   3.8385   25.733   10.924   27.341   10.851 0.000000 0.000000  0.57 
1 1 1    0    7    3 o  925.259   11.592  5749.88  143.759  270.000  5797.34  203.917  5702.99  202.700  929.060   16.375  921.458   16.412 0.000000 0.000000  1.00 
1 1 1    0    7    4 o  376.548   7.1237  953.147   35.921   90.000  951.378   50.833  954.910   50.766  376.197   10.091  376.899   10.058 0.000000 0.000000  0.88 
1 1 1    0    7    5 o  518.073   8.0952  1803.16   56.191   90.000  1809.35   79.505  1796.98   79.426  518.965   11.434  517.182   11.462 0.000000 0.000000  1.00 
1 1 1    0    7    6 o  554.314   8.3771  2064.13   62.219  270.000  2073.91   88.095  2054.40   87.887  555.627   11.833  553.001   11.861 -0.000000 0.000000  0.94 
1 1 1    0    7    7 o  1402.73   16.275 13223.94  306.032  270.000 13257.88  433.210 13190.13  432.381  1404.53   23.009  1400.93   23.024 -0.000000 0.000000  1.00 
1 1 1    0    7    8 o  837.310   10.793  4709.33  121.121   90.000  4750.98  171.777  4668.15  170.808  840.998   15.239  833.622   15.288 -0.000000 0.000000  1.00 
1 1 1    0    7    9 o  1543.82   21.733 16037.87  423.723   90.000 16080.52  734.559 16016.60  518.723  1544.32   35.504  1543.32   25.073 0.000000 0.000000  1.00 
1 1 1    0    7   10 o  406.838   7.3531  1112.63   40.064  270.000  1127.74   56.775  1097.63   56.545  409.601   10.349  404.076   10.449 -0.000000 0.000000  0.98 
1 1 1    0    7   11 o  506.725   9.8536  1725.17   63.103   90.000  1720.69   77.348  1734.07  109.119  506.001   11.410  507.449   16.068 0.000000 0.000000  0.17 
1 1 1    0    7   12 o  1214.25   20.468  9941.81  332.781  270.000  9564.55  463.346 10343.74  478.253  1190.41   29.058  1238.09   28.834 -0.000000 0.000000  1.00 
1 1 1    0    7   13 o  441.686   7.6049  1311.74   44.994  270.000  1314.33   63.636  1309.15   63.626  442.125   10.745  441.248   10.765 -0.000000 0.000000  0.99 
1 1 1    0    7   14 o  1142.40   16.834  8780.79  242.603  270.000  8728.80  296.399  8886.32  422.282  1138.47   19.423  1146.32   27.500 0.000000 0.000000  1.00 
1 1 1    0    7   15 o  100.416   6.3474   69.294   8.3894   90.000   67.425   11.844   71.176   11.885   98.992   9.0964  101.840   8.8549 0.000000 0.000000  0.07 
1 1 1    0    7   16 o  149.436   6.2768  151.497   12.477   90.000  147.904   17.631  155.101   17.658  147.623   8.9804  151.250   8.7718 0.000000 0.000000  0.93 
1 1 1    0    7   17 o  364.102   7.2317  892.293   35.254   90.000  890.575   49.809  894.018   49.905  363.750   10.227  364.454   10.227 -0.000000 0.000000  0.65 
1 1 1    0    7   18 o  303.178   6.8119  619.070   27.637  270.000  624.573   39.186  613.623   38.984  304.525   9.6152  301.831   9.6517 0.000000 0.000000  1.00 
1 1 1    0    7   19 o  1239.21   14.723 10363.27  244.569  270.000 10388.70  346.065 10337.90  345.680  1240.74   20.808  1237.69   20.836 -0.000000 0.000000  1.00 
1 1 1    0    7   20 o   37.057   9.4712   12.245   4.3408  270.000   13.322   6.1623   11.185   6.1157   39.292   13.117   34.823   13.666 0.000000 0.000000  0.42 
1 1 1    0    7   21 o  899.696   11.422  5448.69  137.729  270.000  5541.19  196.032  5358.52  193.548  907.250   16.121  892.143   16.186 0.000000 0.000000  1.00 
1 1 1    0    7   22 o   90.601   7.0217   57.339   8.1228   90.000   47.466   11.375   67.612   11.603   82.003   10.876   99.198   8.8844 -0.000000 0.000000  0.99 
1 1 1    0    7   23 o  311.214   8.2931  637.253   32.695   90.000  701.602   57.258  606.122   39.826  322.403   13.292  300.024   9.9211 0.000000 0.000000  0.41 
1 1 1    0    7   24 o  495.907   8.0469  1653.57   53.460  270.000  1665.81   75.650  1641.35   75.558  497.748   11.344  494.067   11.415 -0.000000 0.000000  1.00 
1 1 1    0    7   25 o  274.614   8.2524  509.511   28.629   90.000  510.548   35.223  507.493   49.147  275.318   9.5643  273.910   13.451 0.000000 0.000000  0.02 
1 1 1    0    7   26 f  185.872   7.8235  221.579   18.372  270.000  275.099   32.677  196.842   22.215  201.322   12.204  170.423   9.7925 0.000000 0.000000  0.48 
1 1 1    0    7   27 o   35.050   10.750   11.806   5.2308   90.000   12.244   7.2338   11.326   7.5728   35.988   14.999   34.113   15.404 -0.000000 0.000000  0.03 
1 1 1    0    7   28 o  160.789   9.3355  193.545   17.447  270.000  224.108   21.597  136.126   29.602  182.088   8.8911  139.490   16.418 0.000000 0.000000  0.40 
1 1 1    0    7   29 o  947.244   11.907  6038.20  151.158  270.000  5907.74  211.872  6173.45  215.721  936.809   16.874  957.679   16.805 -0.000000 0.000000  1.00 
1 1 1    0    7   30 o  338.191   7.1665  770.064   32.435   90.000  753.663   45.957  786.341   45.783  334.577   10.263  341.805   10.006 0.000000 0.000000  1.00 
1 1 1    0    7   31 o  699.687   9.6947  3294.59   90.897  270.000  3238.24  128.136  3351.66  128.965  693.645   13.785  705.728   13.636 0.000000 0.000000  1.00 
1 1 1    0    7   32 o  443.546   7.7684  1323.96   46.149  270.000  1308.82   65.373  1339.00   65.156  441.003   11.068  446.090   10.904 0.000000 0.000000  1.00 
1 1 1    0    7   33 o   26.042   10.685   5.5105   6.0791   90.000   5.9785   9.0793   5.1302   8.1846   26.870   15.535   25.215   14.675 0.000000 0.000000  1.00 
1 1 1    0    7   34 o   80.768   12.531   52.425   10.958  270.000   57.736   13.605   42.617   18.489   90.475   11.760   71.062   22.131 0.000000 0.000000  0.19 
1 1 1    0    7   35 o  728.977   12.296  3601.24  113.227  270.000  3567.25  195.327  3618.44  138.955  725.385   20.111  732.569   14.154 -0.000000 0.000000  1.00 
1 1 1    0    7   36 o   94.900   14.076   74.157   14.808  270.000   32.336   20.412  120.623   21.515   57.630   25.281  132.171   12.386 -0.000000 0.000000  0.99 
1 1 1    0    7   37 o  315.201   7.1258  670.336   30.055  ?   665.362   42.270  675.422   42.743  314.018   10.059  316.384   10.095 -0.000000 0.000000     ? 
1 1 1    0    7   38 o   63.937   12.913   32.791   9.4389  ?    37.721   15.104   29.631   12.091   67.887   19.156   59.988   17.322 -0.000000 0.000000     ? 
1 1 1    0    7   39 o  100.890   9.8588   68.399   11.706  ?    83.784   21.666   62.057   13.911  107.878   16.011   93.902   11.508 0.000000 0.000000     ? 
1 1 1    0    7   40 o   71.692   13.101   47.725   10.605  ?    26.875   17.964   58.880   13.140   51.920   23.711   91.463   11.153 -0.000000 0.000000     ? 
1 1 1    0    7   41 o  173.533   8.8710  212.888   18.946  ?   189.767   32.389  224.915   23.360  165.193   14.896  181.875   9.6375 -0.000000 0.000000     ? 
1 1 1    0    7   42 o  111.334   7.4717   86.139   10.894  ?    82.447   15.744   89.530   15.090  108.809   11.048  113.860   10.062 0.000000 0.000000     ? 
1 1 1    0    7   43 o   53.330   11.199   23.795   7.5887  ?    13.620   10.151   36.688   11.426   36.754   17.731   69.906   13.685 -0.000000 0.000000     ? 
1 1 1    0    7   44 o   26.435   10.780   5.9062   6.1013  ?    4.8187   8.0516   7.3728   9.3504   24.529   14.427   28.342   16.021 -0.000000 0.000000     ? 
1 1 1    0    7   45 o   51.887   11.800   24.005   7.4555  ?    28.074   10.047   19.019   11.122   59.598   14.505   44.176   18.616 -0.000000 0.000000     ? 
1 1 1    0    7   46 f   25.629   10.718   5.0738   6.2557  ?    6.6262   9.7430   3.9850   8.1598   27.627   16.040   23.632   14.219 0.000000 0.000000     ? 
1 1 1    0    7   47 o   96.874   11.875   72.231   11.969  ?    66.290   22.523   74.569   14.130   90.661   21.319  103.088   10.466 0.000000 0.000000     ? 
1 1 1    0    7   48 o  160.304   9.8613  176.743   21.020  ?    0.0000   0.0000  176.743   21.020  160.304   9.8613  160.304   9.8613 0.000000 0.000000     ? 
1 1 1    0    7   49 o   23.640   10.768  -1.3049   6.2495  ?   -3.9556   7.0319   8.6570   13.632   15.739   10.737   31.541   18.668 -0.000000 0.000000     ? 
1 1 1    0    7   50 o   45.803   14.822   22.635   10.422  ?    16.763   17.115   26.096   13.139   39.591   21.941   52.014   19.934 0.000000 0.000000     ? 
1 1 1    0    7   51 o  126.538   8.1271  116.015   13.135  ?   131.510   17.733   97.180   19.551  137.284   9.7428  115.791   13.011 -0.000000 0.000000     ? 
1 1 1    0    7   52 o  125.241   9.8481  114.858   15.307  ?   113.508   25.160  115.651   19.287  123.037   15.992  127.446   11.498 -0.000000 0.000000     ? 
1 1 1    0    7   53 o   50.793   12.847   24.242   7.9687  ?    26.826   11.962   22.180   10.684   53.559   18.487   48.027   17.845 0.000000 0.000000     ? 
1 1 1    0    7   54 o   30.077   11.220   8.1325   6.9633  ?    0.1794   9.9289   15.830   9.7682   21.543   14.058   38.611   17.492 0.000000 0.000000     ? 
1 1 1    0    7   55 o   38.407   11.427   15.599   7.4307  ?    23.796   9.8251   4.6453   11.358   51.142   16.268   25.673   16.053 -0.000000 0.000000     ? 
1 1 1    0    7   56 o   34.250   12.318   12.389   7.1317  ?    8.2405   9.0782   19.076   11.526   27.592   15.710   40.907   18.977 -0.000000 0.000000     ? 
1 1 1    0    7   57 o   53.417   12.226   29.379   8.6170  ?    18.653   12.713   38.496   11.720   38.658   19.620   68.176   14.594 0.000000 0.000000     ? 
1 1 1    0    7   58 o   34.612   12.333   13.632   7.6594  ?    6.8290   10.154   22.612   11.666   25.507   15.595   43.718   19.112 -0.000000 0.000000     ? 
1 1 1    0    8    0 o  442.105   10.693  1313.30   63.323  360.000   0.0000   0.0000  1313.30   63.323  442.105   10.693  442.105   10.693 0.000000 0.000000  0.55 
1 1 1    0    8    1 o  362.591   8.5201  923.026   35.342  360.000  962.214   41.061  810.994   69.427  378.493   8.0965  346.688   14.994 0.000000 0.000000  0.98 
1 1 1    0    8    2 o  1039.96   12.679  7264.90  176.733   0.0000  7315.63  250.568  7214.67  249.314  1043.58   17.913  1036.34   17.948 0.000000 0.000000  1.00 
1 1 1    0    8    3 o  726.490   9.7955  3545.05   95.371  360.000  3519.77  134.597  3570.53  135.155  723.885   13.874  729.095   13.832 0.000000 0.000000  1.00 
1 1 1    0    8    4 f  330.690   6.8678  735.459   30.403  180.000  738.548   43.066  732.389   42.927  331.385   9.7077  329.996   9.7174 0.000000 0.000000  1.00 
1 1 1    0    8    5 o  623.167   8.9383  2608.69   74.641  180.000  2611.47  105.631  2605.92  105.487  623.499   12.643  622.836   12.639 0.000000 0.000000  1.00 
1 1 1    0    8    6 o  123.371   6.1826  103.626   10.113   0.0000  103.437   14.295  103.817   14.308  123.255   8.7480  123.486   8.7391 0.000000 0.000000  0.43 
1 1 1    0    8    7 o  292.875   6.6875  577.209   26.209  180.000  577.966   37.080  576.454   37.050  293.067   9.4551  292.682   9.4601 0.000000 0.000000  0.29 
1 1 1    0    8    8 o  488.699   9.8722  1636.64   60.767  180.000  1700.34   75.093  1515.78  103.434  503.045   11.142  474.353   16.300 -0.000000 0.000000  1.00 
1 1 1    0    8    9 f  700.966   9.6288  3298.82   90.403   0.0000  3151.01  126.015  3455.56  129.767  684.771   13.732  717.161   13.501 -0.000000 0.000000  1.00 
1 1 1    0    8   10 o  928.328   14.227  5770.42  166.706   0.0000  5714.08  203.572  5885.12  290.461  921.993   16.473  934.663   23.201 0.000000 0.000000  0.98 
1 1 1    0    8   11 o  248.117   9.3258  416.727   30.709   0.0000  466.593   44.122  369.877   42.767  262.736   12.586  233.497   13.765 0.000000 0.000000  0.41 
1 1 1    0    8   12 o  630.250   9.0923  2667.99   76.730  180.000  2819.59  110.295  2525.82  106.814  647.622   12.708  612.878   13.007 0.000000 0.000000  1.00 
1 1 1    0    8   13 o  624.344   11.194  2667.20   88.150  180.000  2497.70  150.232  2756.19  108.859  608.473   18.446  640.216   12.688 -0.000000 0.000000  1.00 
1 1 1    0    8   14 o  533.608   10.124  1908.12   68.121   0.0000  1888.94   83.154  1947.26  118.785  529.930   11.712  537.286   16.518 0.000000 0.000000  1.00 
1 1 1    0    8   15 o  341.383   6.9995  784.461   31.989   0.0000  781.536   45.216  787.392   45.263  340.742   9.9123  342.023   9.8852 -0.000000 0.000000  1.00 
1 1 1    0    8   16 o  544.476   8.3575  1994.32   60.970  360.000  1994.34   86.223  1994.31   86.227  544.478   11.819  544.474   11.820 -0.000000 0.000000  1.00 
1 1 1    0    8   17 o  739.307   9.9675  3679.54   98.759  360.000  3699.67  139.918  3659.56  139.415  741.327   14.083  737.287   14.109 0.000000 0.000000  1.00 
1 1 1    0    8   18 o  545.630   8.3714  2002.92   61.200   0.0000  1984.59   86.415  2021.37   86.684  543.117   11.875  548.144   11.802 0.000000 0.000000  1.00 
1 1 1    0    8   19 o  481.735   7.9456  1561.10   51.277  180.000  1558.27   72.545  1563.93   72.489  481.296   11.251  482.174   11.222 0.000000 0.000000  0.76 
1 1 1    0    8   20 o  124.831   6.4233  106.249   10.624  180.000  107.205   15.062  105.304   14.986  125.403   9.0638  124.260   9.1039 0.000000 0.000000  0.31 
1 1 1    0    8   21 o  343.985   7.0479  796.232   32.455  180.000  788.653   45.765  803.900   46.033  342.332   9.9862  345.638   9.9481 -0.000000 0.000000  0.21 
1 1 1    0    8   22 o  554.365   8.4618  2066.27   62.852   0.0000  2053.65   88.870  2078.91   88.902  552.664   12.001  556.065   11.932 0.000000 0.000000  1.00 
1 1 1    0    8   23 o  420.478   9.2101  1191.09   48.854  360.000  1189.46   84.548  1191.92   59.858  419.965   15.053  420.990   10.616 0.000000 0.000000  1.00 
1 1 1    0    8   24 o  355.321   7.1404  849.315   33.960   0.0000  823.128   47.734  876.154   48.324  349.751   10.195  360.891   10.000 -0.000000 0.000000  0.85 
1 1 1    0    8   25 o  688.748   11.778  3220.56  102.626  180.000  3110.30  175.394  3277.97  126.551  679.243   19.287  698.253   13.524 -0.000000 0.000000  1.00 
1 1 1    0    8   26 o   53.601   11.855   20.801   7.3020  180.000   36.777   13.573   14.294   8.6623   68.458   17.085   38.744   16.438 0.000000 0.000000  0.51 
1 1 1    0    8   27 o  680.130   11.693  3116.80  100.326  180.000  3119.91  122.817  3110.55  173.928  681.120   13.455  679.139   19.128 0.000000 0.000000  1.00 
1 1 1    0    8   28 o  312.052   8.5936  649.160   33.770   0.0000  634.244   41.127  680.031   59.167  306.888   10.016  317.216   13.968 0.000000 0.000000  0.77 
1 1 1    0    8   29 o  179.392   8.3239  215.134   18.635  180.000  208.208   22.609  229.809   32.909  175.320   9.6820  183.465   13.543 0.000000 0.000000  0.41 
1 1 1    0    8   30 o  367.912   9.1338  925.728   42.153   0.0000  951.602   51.786  874.922   72.565  376.041   10.285  359.784   15.097 0.000000 0.000000  0.82 
1 1 1    0    8   31 o  162.238   6.8581  178.933   14.768  180.000  190.948   20.801  166.723   20.969  167.874   9.3034  156.602   10.079 -0.000000 0.000000  0.92 
1 1 1    0    8   32 o   89.706   8.1404   56.543   9.3388   0.0000   59.843   13.586   53.588   12.858   92.323   11.444   87.090   11.580 0.000000 0.000000  0.03 
1 1 1    0    8   33 o  535.756   8.4194  1931.87   60.425  360.000  1979.07   86.260  1886.40   84.669  542.195   11.874  529.318   11.939 0.000000 0.000000  1.00 
1 1 1    0    8   34 o  404.276   7.6771  1093.85   41.151  180.000  896.752   55.957  1326.01   60.729  364.682   11.465  443.871   10.213 -0.000000 0.000000  0.40 
1 1 1    0    8   35 o  119.098   7.4551   97.576   11.684  360.000   97.481   16.865   97.663   16.203  118.975   10.771  119.221   10.310 0.000000 0.000000  0.01 
1 1 1    0    8   36 o   49.282   13.531   21.977   8.1113  ?    21.667   9.6279   22.737   15.057   50.432   16.143   48.132   21.721 -0.000000 0.000000     ? 
1 1 1    0    8   37 o   66.487   10.592   34.105   8.1979  ?    35.590   11.167   32.369   12.073   69.063   13.542   63.911   16.290 -0.000000 0.000000     ? 
1 1 1    0    8   38 o   41.832   12.582   15.540   7.8119  ?    25.046   12.006   8.5607   10.288   53.211   18.589   30.453   16.962 -0.000000 0.000000     ? 
1 1 1    0    8   39 o   79.247   12.085   48.162   10.136  ?    48.480   12.052   47.393   18.736   82.476   11.542   76.018   21.237 -0.000000 0.000000     ? 
1 1 1    0    8   40 o   73.194   12.646   43.570   10.290  ?    38.080   17.064   46.707   12.899   66.216   21.678   80.171   13.028 -0.000000 0.000000     ? 
1 1 1    0    8   41 o   86.549   11.641   57.444   10.839  ?    59.804   13.119   52.366   19.242   92.193   11.026   80.905   20.507 -0.000000 0.000000     ? 
1 1 1    0    8   42 o   47.558   13.587   21.136   8.0924  ?    21.333   15.220   21.059   9.5547   45.888   21.759   49.229   16.279 0.000000 0.000000     ? 
1 1 1    0    8   43 o   28.671   11.723   7.1265   6.9527  ?    3.6017   13.762   8.3344   8.0564   28.306   17.687   29.035   15.390 0.000000 0.000000     ? 
1 1 1    0    8   44 o  314.444   7.2071  672.076   30.319  ?   662.669   42.371  681.946   43.402  312.204   10.143  316.685   10.242 -0.000000 0.000000     ? 
1 1 1    0    8   45 o   98.798   8.5620   68.814   10.349  ?    92.350   15.503   49.897   13.899  115.324   10.206   82.273   13.750 0.000000 0.000000     ? 
1 1 1    0    8   46 o  105.111   8.0462   77.382   10.756  ?    96.475   15.908   61.301   14.599  117.846   10.242   92.375   12.413 0.000000 0.000000     ? 
1 1 1    0    8   47 o   29.355   11.069   6.8828   6.2333  ?    2.1148   8.0340   14.094   9.8802   21.613   13.509   37.097   17.538 -0.000000 0.000000     ? 
1 1 1    0    8   48 o   29.124   11.320   7.9721   7.0012  ?   -0.7024   12.695   11.763   8.3928   24.284   15.865   33.965   16.152 0.000000 0.000000     ? 
1 1 1    0    8   49 o   29.163   11.794   7.9220   7.4379  ?    10.252   9.8988   4.9015   11.272   31.547   16.953   26.778   16.400 0.000000 0.000000     ? 
1 1 1    0    8   50 o   18.671   9.0376  -3.5746   6.2005  ?   -1.7791   7.0127 -10.0063   13.273   17.082   11.369   20.261   14.052 -0.000000 0.000000     ? 
1 1 1    0    8   51 o   40.228   12.400   14.627   7.5239  ?    7.5825   9.5526   26.138   12.211   27.938   16.030   52.518   18.924 -0.000000 0.000000     ? 
1 1 1    0    8   52 o  138.107   9.7931  140.021   16.608  ?   144.067   20.670  132.652   27.897  142.972   10.925  133.243   16.256 0.000000 0.000000     ? 
1 1 1    0    8   53 o   24.151   10.302   4.7244   6.0663  ?    5.0007   9.0115   4.4956   8.2035   24.701   14.902   23.601   14.228 -0.000000 0.000000     ? 
1 1 1    0    8   54 o   61.533   14.420   42.345   13.387  ?    16.963   22.363   56.521   16.713   39.043   23.515   84.024   16.695 -0.000000 0.000000     ? 
1 1 1    0    8   55 f   38.607   12.468   16.755   7.4462  ?    20.235   9.9287   12.281   11.257   44.680   17.382   32.534   17.879 -0.000000 0.000000     ? 
1 1 1    0    8   56 o   17.032   8.2924  -6.7749   5.7642  ?    1.8635   9.4452 -11.9018   7.2764   21.760   14.018   12.304   8.8622 0.000000 0.000000     ? 
1 1 1    0    8   57 o   22.016   9.9737   2.4803   6.6578  ?    1.4241   9.7911   3.3887   9.0801   21.558   14.030   22.474   14.179 0.000000 0.000000     ? 
1 1 1    0    8   58 o   17.151   8.3807  -4.5341   6.4980  ?   -8.1133   10.531  -2.3337   8.2573   16.995   11.945   17.307   11.758 0.000000 0.000000     ? 
1 1 1    0    9    1 o  440.971   8.6522  1290.75   44.246   90.000  1274.15   50.950  1341.64   89.231  435.566   8.7289  446.376   14.942 0.000000 0.000000  0.99 
1 1 1    0    9    2 o  1082.37   18.550  7886.85  268.951  270.000  7907.91  380.805  7865.90  379.904  1083.82   26.230  1080.93   26.238 -0.000000 0.000000  1.00 
1 1 1    0    9    3 o  299.467   6.7170  603.423   26.919   90.000  601.164   38.051  605.686   38.087  298.902   9.5128  300.031   9.4857 0.000000 0.000000  0.48 
1 1 1    0    9    4 o  459.217   7.6841  1417.18   47.269  270.000  1431.72   66.963  1402.75   66.735  461.571   10.830  456.863   10.904 -0.000000 0.000000  0.17 
1 1 1    0    9    5 o  1113.68   16.404  8324.73  230.618  270.000  8285.31  281.978  8404.38  400.784  1110.29   18.947  1117.06   26.784 -0.000000 0.000000  1.00 
1 1 1    0    9    6 o   21.563   7.5845   4.5802   2.6600   90.000   4.3536   3.7225   4.8166   3.8025   21.031   10.630   22.094   10.822 -0.000000 0.000000  0.33 
1 1 1    0    9    7 o  472.350   9.3968  1464.96   56.127  270.000  1609.49   98.929  1396.35   68.159  488.939   15.118  455.762   11.165 0.000000 0.000000  0.42 
1 1 1    0    9    8 o  683.871   13.371  3149.56  122.438   90.000  3148.94  173.236  3150.18  173.070  683.801   18.921  683.940   18.899 0.000000 0.000000  1.00 
1 1 1    0    9    9 o  564.906   8.5301  2144.76   64.557   90.000  2197.14   91.859  2093.65   90.746  571.737   11.990  558.075   12.136 -0.000000 0.000000  1.00 
1 1 1    0    9   10 o  169.981   8.9725  197.166   20.191  270.000  201.833   28.829  192.672   28.288  171.996   12.654  167.967   12.724 0.000000 0.000000  0.98 
1 1 1    0    9   11 o  579.565   10.655  2280.43   77.858  270.000  2205.66  133.964  2318.58   95.676  571.911   17.501  587.220   12.159 0.000000 0.000000  1.00 
1 1 1    0    9   12 o  686.601   11.569  3150.31  100.261  270.000  3250.88  175.071  3101.24  122.304  694.210   18.833  678.993   13.441 0.000000 0.000000  0.81 
1 1 1    0    9   13 o  137.227   7.8754  129.564   13.345  270.000  127.164   23.224  130.747   16.305  135.728   13.033  138.726   8.8453 -0.000000 0.000000  0.56 
1 1 1    0    9   14 o  314.850   6.9065  667.450   29.099   90.000  652.050   40.991  683.094   41.315  311.169   9.8436  318.531   9.6904 0.000000 0.000000  0.51 
1 1 1    0    9   15 o  346.683   7.0479  809.039   32.712   90.000  812.761   46.297  805.329   46.226  347.483   9.9517  345.883   9.9829 -0.000000 0.000000  0.93 
1 1 1    0    9   16 o  445.564   7.6878  1335.98   45.883  270.000  1340.35   64.880  1331.60   64.896  446.298   10.853  444.830   10.891 -0.000000 0.000000  1.00 
1 1 1    0    9   17 o  490.456   7.9709  1618.10   52.367  270.000  1655.27   74.445  1581.68   73.676  496.050   11.202  484.861   11.343 0.000000 0.000000  1.00 
1 1 1    0    9   18 o  341.800   7.0163  786.327   32.105  270.000  779.267   45.304  793.450   45.502  340.252   9.9462  343.348   9.8990 -0.000000 0.000000  0.03 
1 1 1    0    9   19 o  171.372   6.4391  198.829   14.696   90.000  207.848   20.872  189.961   20.695  175.289   8.9302  167.454   9.2791 0.000000 0.000000  0.90 
1 1 1    0    9   20 o  429.403   9.3934  1256.01   50.746   90.000  1284.29   62.376  1200.65   87.271  436.993   10.656  421.813   15.472 0.000000 0.000000  1.00 
1 1 1    0    9   21 o   35.871   10.640   10.425   5.0613   90.000   6.9829   6.0829   18.168   9.1242   26.642   13.561   45.100   16.399 0.000000 0.000000  0.02 
1 1 1    0    9   22 o  127.723   10.407  117.215   15.854  270.000  156.939   22.533   78.266   22.312  151.670   11.217  103.775   17.532 0.000000 0.000000  0.85 
1 1 1    0    9   23 o   99.954   6.8902   68.944   9.0294  270.000   71.978   12.842   65.977   12.698  102.245   9.5559   97.664   9.9288 0.000000 0.000000  0.19 
1 1 1    0    9   24 o   46.336   11.389   19.012   6.3180  270.000   17.860   10.555   19.655   7.8871   43.449   18.119   49.223   13.803 -0.000000 0.000000  0.18 
1 1 1    0    9   25 o  1119.29   13.528  8432.50  202.966  270.000  8377.01  286.469  8488.44  287.609  1115.59   19.157  1123.00   19.107 0.000000 0.000000  1.00 
1 1 1    0    9   26 o  503.978   9.8513  1646.05   62.542   90.000  1897.28  112.157  1532.67   75.343  530.620   15.790  477.337   11.784 0.000000 0.000000  1.00 
1 1 1    0    9   27 o   35.103   9.8736   10.454   5.7353   90.000   1.6873   8.0329   19.569   8.1912   21.543   13.484   48.663   14.427 0.000000 0.000000  0.42 
1 1 1    0    9   28 o  446.841   9.8566  1380.50   55.188  270.000  1241.66   93.968  1453.60   68.187  428.783   16.393  464.900   10.949 -0.000000 0.000000  1.00 
1 1 1    0    9   29 f  223.296   6.7504  336.535   20.133   90.000  340.909   28.556  332.212   28.389  224.751   9.5115  221.840   9.5813 0.000000 0.000000  1.00 
1 1 1    0    9   30 o   33.831   10.798   10.347   5.9491   90.000   4.4325   8.2365   16.797   8.6019   24.488   14.503   43.174   16.001 -0.000000 0.000000  0.54 
1 1 1    0    9   31 o  304.697   7.0333  625.416   28.674   90.000  625.175   40.382  625.661   40.723  304.643   9.9063  304.751   9.9867 -0.000000 0.000000  0.71 
1 1 1    0    9   32 o  383.582   7.4382  990.853   38.201  270.000  983.751   54.233  997.848   53.819  382.203   10.597  384.961   10.440 0.000000 0.000000  0.99 
1 1 1    0    9   33 o   45.939   12.080   19.050   6.9104   90.000   19.224   10.112   18.897   9.4658   45.912   17.460   45.965   16.699 0.000000 0.000000  0.14 
1 1 1    0    9   34 o  350.829   8.8883  819.047   39.148  270.000  796.446   47.461  867.156   69.245  343.754   10.314  357.904   14.478 -0.000000 0.000000  0.46 
1 1 1    0    9   35 o  320.682   10.060  693.381   43.177  ?    0.0000   0.0000  693.381   43.177  320.682   10.060  320.682   10.060 0.000000 0.000000     ? 
1 1 1    0    9   36 o   88.706   11.074   54.925   11.000  ?    50.829   13.051   64.973   20.440   84.320   12.305   93.093   18.416 -0.000000 0.000000     ? 
1 1 1    0    9   37 o  128.088   8.5935  104.796   13.584  ?    71.642   16.894  165.445   22.849  100.604   13.140  155.572   11.079 0.000000 0.000000     ? 
1 1 1    0    9   38 o   26.901   11.005   6.0130   6.3488  ?    6.4568   10.010   5.7143   8.2118   27.962   16.248   25.840   14.846 0.000000 0.000000     ? 
1 1 1    0    9   39 o   81.284   10.912   46.323   10.045  ?    41.233   12.067   57.811   18.128   74.893   13.249   87.675   17.342 -0.000000 0.000000     ? 
1 1 1    0    9   40 o   49.210   12.169   24.229   8.8042  ?    9.1655   14.902   32.307   10.912   33.524   19.670   64.895   14.334 -0.000000 0.000000     ? 
1 1 1    0    9   41 o   34.225   11.465   11.510   6.4442  ?    15.607   8.7787   6.7238   9.4899   40.647   16.459   27.803   15.966 -0.000000 0.000000     ? 
1 1 1    0    9   42 o   31.385   11.466   9.5725   6.2318  ?    12.116   9.3554   7.5437   8.3553   34.675   16.976   28.095   15.417 0.000000 0.000000     ? 
1 1 1    0    9   43 o   52.983   11.684   23.840   7.5903  ?    16.721   10.211   32.633   11.348   41.323   17.875   64.643   15.051 -0.000000 0.000000     ? 
1 1 1    0    9   44 o  118.917   7.4608   97.723   11.648  ?   108.132   17.096   88.702   15.914  125.007   10.360  112.827   10.739 0.000000 0.000000     ? 
1 1 1    0    9   45 o   20.549   9.2380  -0.9936   5.5351  ?   -4.9962   7.0396   5.4882   8.9584   15.223   10.477   25.875   15.218 -0.000000 0.000000     ? 
1 1 1    0    9   46 o   85.264   8.6680   52.465   9.2950  ?    50.651   12.625   54.613   13.736   83.727   11.946   86.802   12.564 -0.000000 0.000000     ? 
1 1 1    0    9   47 o   46.043   11.883   13.950   7.6887  ?    4.4939   9.1032   37.484   14.361   24.906   15.002   67.181   18.432 -0.000000 0.000000     ? 
1 1 1    0    9   48 o   49.576   8.8373   17.687   7.3620  ?    45.177   11.394  -2.0124   9.6457   78.880   11.478   20.271   13.440 0.000000 0.000000     ? 
1 1 1    0    9   49 o   72.434   12.575   44.094   10.342  ?    37.588   16.194   48.576   13.440   64.295   21.156   80.573   13.600 -0.000000 0.000000     ? 
1 1 1    0    9   50 o   43.515   13.210   20.674   8.7053  ?    24.091   10.163   11.257   16.871   52.352   16.476   34.678   20.654 -0.000000 0.000000     ? 
1 1 1    0    9   51 o   16.741   8.0818  -4.2742   5.6500  ?   -1.3923   6.9353  -9.9616   9.7427   17.167   11.387   16.315   11.472 -0.000000 0.000000     ? 
1 1 1    0    9   52 o   23.605   10.977  -3.4575   7.6187  ?   -7.9003   8.9441   8.2896   14.544   16.168   11.287   31.042   18.830 0.000000 0.000000     ? 
1 1 1    0    9   53 o   15.178   10.319 -13.4056   4.4429  ?  -23.1562   6.1914  -3.0549   6.3791   15.178   10.319   15.178   10.319 0.000000 0.000000     ? 
1 1 1    0    9   54 o   16.155   7.8343  -8.5738   5.7743  ?    1.5908   7.9890 -19.6924   8.3554   20.581   13.114   11.729   8.5755 -0.000000 0.000000     ? 
1 1 1    0    9   55 o   37.446   12.662   15.307   7.4095  ?    20.686   11.415   11.390   9.7401   43.393   18.904   31.499   16.852 0.000000 0.000000     ? 
1 1 1    0    9   56 o   42.016   13.098   20.200   7.9800  ?    16.988   11.827   22.884   10.812   37.223   18.917   46.809   18.120 0.000000 0.000000     ? 
1 1 1    0    9   57 o   89.232   9.5880   62.802   10.654  ?    57.975   14.485   68.491   15.725   85.194   13.751   93.270   13.366 -0.000000 0.000000     ? 
1 1 1    0   10    0 o  2107.25   33.350 29875.00  942.078  360.000 29875.00  942.078   0.0000   0.0000  2107.25   33.350  2107.25   33.350 -0.000000 0.000000  1.00 
1 1 1    0   10    1 o  226.635   7.5021  350.280   19.518   0.0000  340.246   38.999  353.633   22.545  224.020   13.081  229.251   7.3490 -0.000000 0.000000  0.17 
1 1 1    0   10    2 o  1093.20   13.224  8034.48  193.781  180.000  8080.03  274.589  7989.30  273.510  1096.30   18.686  1090.11   18.718 0.000000 0.000000  1.00 
1 1 1    0   10    3 o   76.518   6.5229   40.962   6.4365   0.0000   40.923   9.0737   41.001   9.1317   76.490   9.1961   76.546   9.2533 0.000000 0.000000  0.34 
1 1 1    0   10    4 o  760.544   10.101  3887.32  102.956   0.0000  3874.72  145.427  3899.98  145.777  759.307   14.291  761.781   14.278 -0.000000 0.000000  1.00 
1 1 1    0   10    5 o  559.379   10.373  2115.82   73.259  360.000  2137.18   89.984  2073.84  126.158  563.907   11.909  554.850   16.988 -0.000000 0.000000  1.00 
1 1 1    0   10    6 o  694.751   11.778  3276.51  103.418  180.000  3335.55  127.397  3162.43  177.097  704.440   13.494  685.061   19.308 -0.000000 0.000000  1.00 
1 1 1    0   10    7 o  1579.08   22.351 16946.77  446.436  180.000 16602.12  766.471 17123.73  549.214  1564.64   36.567  1593.52   25.711 -0.000000 0.000000  1.00 
1 1 1    0   10    8 o  370.936   7.1426  925.399   35.459   0.0000  885.837   49.761  966.214   50.543  362.849   10.243  379.022   9.9574 0.000000 0.000000  1.00 
1 1 1    0   10    9 o  532.310   11.677  1910.53   83.186   0.0000  1913.79  118.003  1907.31  117.287  532.755   16.550  531.864   16.477 0.000000 0.000000  1.00 
1 1 1    0   10   10 f  115.984   7.7934   91.456   11.163   0.0000   88.961   13.614   96.577   19.502  114.067   9.0283  117.900   12.706 -0.000000 0.000000  0.29 
1 1 1    0   10   11 o  652.801   11.287  2871.50   93.074  180.000  2871.65  114.064  2871.22  161.002  653.337   13.028  652.265   18.436 -0.000000 0.000000  1.00 
1 1 1    0   10   12 o  175.985   7.9823  214.269   17.363   0.0000  221.289   21.246  200.150   30.130  180.927   8.8024  171.043   13.319 0.000000 0.000000  0.41 
1 1 1    0   10   13 o  748.067   12.345  3778.57  116.535   0.0000  3755.69  201.701  3790.04  142.776  745.693   20.200  750.440   14.196 -0.000000 0.000000  1.00 
1 1 1    0   10   14 o  651.922   11.368  2878.85   93.498  360.000  2824.61  161.329  2906.29  114.731  646.679   18.634  657.164   13.028 -0.000000 0.000000  1.00 
1 1 1    0   10   15 o  318.801   8.5458  691.494   34.185  360.000  702.607   41.893  669.350   59.138  323.037   9.6883  314.566   14.080 0.000000 0.000000  0.55 
1 1 1    0   10   16 o  213.991   6.4584  309.121   18.452   0.0000  298.097   26.037  320.246   26.155  210.115   9.2798  217.868   8.9851 0.000000 0.000000  0.09 
1 1 1    0   10   17 f  679.757   9.4570  3108.63   86.145  360.000  3152.58  122.316  3065.37  121.345  684.536   13.333  674.978   13.415 -0.000000 0.000000  1.00 
1 1 1    0   10   18 o  885.788   11.295  5281.68  134.101  180.000  5304.26  189.942  5259.24  189.353  887.679   15.965  883.896   15.983 0.000000 0.000000  1.00 
1 1 1    0   10   19 o  245.012   6.6183  404.665   21.677  180.000  408.668   30.699  400.685   30.614  246.230   9.3256  243.794   9.3937 0.000000 0.000000  0.98 
1 1 1    0   10   20 o  110.973   6.6028   84.400   9.6651   0.0000   82.272   13.665   86.530   13.672  109.511   9.4659  112.435   9.2078 -0.000000 0.000000  0.42 
1 1 1    0   10   21 o  521.397   8.2154  1827.80   57.389  180.000  1834.35   81.311  1821.29   81.011  522.329   11.619  520.464   11.618 0.000000 0.000000  1.00 
1 1 1    0   10   22 o   34.865   10.623   11.653   5.0652  360.000   11.021   8.3695   12.018   6.3628   33.412   16.102   36.317   13.861 0.000000 0.000000  0.21 
1 1 1    0   10   23 o  460.688   7.8145  1427.08   48.224  180.000  1433.69   68.378  1420.55   68.021  461.750   11.055  459.626   11.048 0.000000 0.000000  1.00 
1 1 1    0   10   24 o  341.093   8.5457  772.919   36.958  180.000  818.662   64.119  750.161   45.226  348.324   13.773  333.861   10.121 -0.000000 0.000000  1.00 
1 1 1    0   10   25 o  722.141   12.046  3482.93  109.552   0.0000  3428.60  133.331  3595.82  192.203  714.019   13.934  730.263   19.655 -0.000000 0.000000  1.00 
1 1 1    0   10   26 o  320.722   8.7101  697.049   34.951  180.000  684.782   61.034  703.034   42.633  318.268   14.364  323.176   9.8560 0.000000 0.000000  0.56 
1 1 1    0   10   27 o  359.834   10.353  874.456   49.779   0.0000  877.189   70.643  871.761   70.155  360.390   14.669  359.277   14.613 0.000000 0.000000  1.00 
1 1 1    0   10   28 o  456.927   11.197  1408.87   68.436  180.000  1412.77   96.876  1404.98   96.691  457.562   15.828  456.291   15.842 0.000000 0.000000  1.00 
1 1 1    0   10   29 o  171.712   8.3093  194.490   17.760   0.0000  183.426   21.398  218.986   31.839  164.416   9.7822  179.008   13.435 -0.000000 0.000000  0.97 
1 1 1    0   10   30 o  534.416   8.4154  1921.74   60.255  180.000  1915.62   85.323  1927.83   85.102  533.561   11.936  535.271   11.867 0.000000 0.000000  1.00 
1 1 1    0   10   31 o  142.357   6.9207  138.023   13.070   0.0000  135.891   18.425  140.182   18.543  141.224   9.8366  143.489   9.7378 -0.000000 0.000000  0.55 
1 1 1    0   10   32 f   12.970   6.5286  -9.9614   4.5762  180.000  -4.0974   6.9893 -14.3613   6.0543   15.784   10.751   10.155   7.4104 0.000000 0.000000  0.58 
1 1 1    0   10   33 o  325.888   7.1480  715.977   31.167  180.000  734.211   43.994  697.605   44.160  330.091   9.9571  321.686   10.258 -0.000000 0.000000  1.00 
1 1 1    0   10   34 o  181.359   6.9269  223.402   16.703  360.000  235.898   23.408  210.439   23.840  186.657   9.4039  176.061   10.173 -0.000000 0.000000  0.65 
1 1 1    0   10   35 o  323.167   8.8054  708.089   35.674  ?   710.956   43.553  702.243   62.188  324.667   10.023  321.668   14.480 -0.000000 0.000000     ? 
1 1 1    0   10   36 f   33.979   11.948   10.819   6.6670  ?    15.230   10.336   7.6775   8.7243   39.350   17.985   28.609   15.733 0.000000 0.000000     ? 
1 1 1    0   10   37 o  522.673   10.221  1847.93   67.765  ?   1860.30  116.264  1841.57   83.396  523.149   16.607  522.196   11.921 -0.000000 0.000000     ? 
1 1 1    0   10   38 o   25.007   10.952   3.2462   6.8027  ?    3.4684   8.1124   2.7198   12.486   23.259   14.086   26.755   16.775 -0.000000 0.000000     ? 
1 1 1    0   10   39 o  348.226   9.0759  827.393   39.499  ?   834.197   48.137  813.368   69.108  351.246   10.237  345.207   14.990 -0.000000 0.000000     ? 
1 1 1    0   10   40 o  122.329   9.0203   99.854   13.873  ?    88.843   17.036  121.535   23.905  112.929   11.522  131.730   13.882 0.000000 0.000000     ? 
1 1 1    0   10   41 o  157.900   7.0040  170.540   14.682  ?   176.314   20.539  164.505   20.996  160.755   9.6041  155.045   10.197 -0.000000 0.000000     ? 
1 1 1    0   10   42 o  130.845   7.2520  117.741   12.536  ?   113.902   17.282  122.005   18.212  128.587   10.166  133.102   10.345 -0.000000 0.000000     ? 
1 1 1    0   10   43 o  113.842   7.5008   90.305   11.195  ?    93.830   15.541   86.504   16.141  116.392   10.132  111.292   11.063 -0.000000 0.000000     ? 
1 1 1    0   10   44 o   59.200   10.847   29.464   8.1794  ?    13.284   11.081   48.836   12.124   36.005   18.308   82.395   11.640 -0.000000 0.000000     ? 
1 1 1    0   10   45 o  220.957   6.9862  333.181   20.599  ?   320.453   28.610  346.883   29.684  216.547   9.8970  225.366   9.8630 -0.000000 0.000000     ? 
1 1 1    0   10   46 o   53.830   11.875   24.760   7.5729  ?    20.621   10.166   29.918   11.351   47.279   17.352   60.381   16.218 -0.000000 0.000000     ? 
1 1 1    0   10   47 o   76.415   11.780   42.382   10.091  ?    56.699   17.924   35.737   12.211   85.453   17.725   67.377   15.522 0.000000 0.000000     ? 
1 1 1    0   10   48 o   67.780   10.872   36.552   8.5305  ?    28.019   11.758   46.035   12.395   56.664   17.650   78.896   12.700 -0.000000 0.000000     ? 
1 1 1    0   10   49 o   27.090   11.141   4.9307   7.0197  ?   -0.4356   9.4388   11.572   10.500   20.971   13.693   33.210   17.579 0.000000 0.000000     ? 
1 1 1    0   10   50 o   35.730   13.218   13.608   7.9613  ?    14.029   9.2951   12.451   15.425   36.573   17.038   34.887   20.214 -0.000000 0.000000     ? 
1 1 1    0   10   51 o   35.517   12.600   13.625   7.4018  ?    12.454   11.299   14.505   9.7966   34.003   18.164   37.031   17.468 0.000000 0.000000     ? 
1 1 1    0   10   52 f   68.832   13.531   43.559   10.463  ?    47.140   12.830   36.446   18.082   78.781   13.273   58.882   23.583 0.000000 0.000000     ? 
1 1 1    0   10   53 o   15.131   7.4618 -10.8137   5.7260  ?    0.0096   7.8144 -23.3629   8.4144   19.182   12.502   11.080   8.1498 -0.000000 0.000000     ? 
1 1 1    0   10   54 o   24.366   10.480   4.0134   6.6015  ?    8.7238   9.6772  -0.0865   9.0284   28.518   16.227   20.214   13.266 0.000000 0.000000     ? 
1 1 1    0   10   55 f   22.907   10.080   3.3280   6.4685  ?    6.4203   8.6360  -0.6241   9.7631   25.365   14.931   20.448   13.546 -0.000000 0.000000     ? 
1 1 1    0   10   56 o   24.180   10.607   4.4206   7.0981  ?    7.7764   9.5738   0.3241   10.578   26.836   15.756   21.524   14.205 -0.000000 0.000000     ? 
1 1 1    0   10   57 o   20.859   9.0566  -1.6150   6.2759  ?    9.6876   8.0550 -19.0755   10.012   28.334   15.272   13.385   9.7395 -0.000000 0.000000     ? 
1 1 1    0   11    1 o  128.504   7.2963  112.819   10.627  270.000  112.686   12.249  113.222   21.363  129.014   7.1285  127.995   12.733 0.000000 0.000000  0.24 
1 1 1    0   11    2 o  699.705   9.5877  3291.64   89.906   90.000  3284.88  127.101  3298.42  127.190  698.983   13.568  700.426   13.550 -0.000000 0.000000  1.00 
1 1 1    0   11    3 o  616.559   8.8982  2555.63   73.513   90.000  2515.00  103.522  2596.95  104.411  611.605   12.632  621.513   12.536 -0.000000 0.000000  0.81 
1 1 1    0   11    4 o  959.068   16.945  6208.17  217.634  270.000  6047.88  305.281  6373.81  310.344  946.429   24.084  971.707   23.844 -0.000000 0.000000  1.00 
1 1 1    0   11    5 o  451.986   10.844  1377.58   65.568  270.000  1387.61   93.065  1367.70   92.393  453.624   15.335  450.348   15.336 -0.000000 0.000000  0.99 
1 1 1    0   11    6 o  282.951   8.5472  559.396   29.995   90.000  487.170   51.295  596.925   36.976  268.115   14.358  297.787   9.2777 -0.000000 0.000000  0.47 
1 1 1    0   11    7 o   25.552   11.628   6.3660   4.3191  270.000   0.0000   0.0000   6.3660   4.3191   25.552   11.628   25.552   11.628 -0.000000 0.000000  0.41 
1 1 1    0   11    8 o  345.474   13.976  806.099   64.521   90.000  806.099   64.521   0.0000   0.0000  345.474   13.976  345.474   13.976 -0.000000 0.000000  0.99 
1 1 1    0   11    9 o  544.531   10.195  1983.80   70.028  270.000  2038.51  122.234  1957.07   85.439  549.689   16.613  539.372   11.823 0.000000 0.000000  1.00 
1 1 1    0   11   10 f  420.117   7.4628  1187.40   41.987  270.000  1161.34   59.129  1213.91   59.633  415.450   10.627  424.784   10.481 -0.000000 0.000000  0.95 
1 1 1    0   11   11 o  521.077   10.112  1843.14   66.374   90.000  1789.00  114.451  1870.57   81.474  514.827   16.613  527.327   11.531 -0.000000 0.000000  1.00 
1 1 1    0   11   12 o  933.229   14.383  5861.05  169.288   90.000  5821.62  206.766  5941.22  294.844  929.551   16.596  936.906   23.496 0.000000 0.000000  1.00 
1 1 1    0   11   13 o  583.578   8.6621  2291.66   67.734   90.000  2274.29   95.632  2309.14   95.950  581.352   12.277  585.804   12.224 0.000000 0.000000  0.90 
1 1 1    0   11   14 o  313.464   6.8679  661.614   28.813  270.000  657.719   40.715  665.522   40.780  312.534   9.7339  314.394   9.6914 -0.000000 0.000000  1.00 
1 1 1    0   11   15 o  759.002   10.136  3876.38  103.106  270.000  3840.28  145.382  3912.92  146.251  755.438   14.360  762.565   14.310 -0.000000 0.000000  1.00 
1 1 1    0   11   16 o  954.985   11.935  6142.11  152.772  270.000  6144.26  216.058  6139.96  216.047  955.153   16.876  954.817   16.881 -0.000000 0.000000  1.00 
1 1 1    0   11   17 o  551.911   8.4386  2048.58   62.403  270.000  2040.99   88.195  2056.19   88.307  550.884   11.949  552.938   11.919 0.000000 0.000000  0.90 
1 1 1    0   11   18 o  256.326   6.6645  442.746   22.843  270.000  443.530   32.336  441.965   32.273  256.553   9.4259  256.098   9.4243 0.000000 0.000000  0.89 
1 1 1    0   11   19 o  516.770   8.1763  1795.35   56.604  270.000  1831.98   80.446  1759.44   79.659  522.004   11.502  511.536   11.624 0.000000 0.000000  0.99 
1 1 1    0   11   20 o  195.555   8.1797  264.596   19.789   90.000  244.881   34.309  274.425   24.225  189.489   13.662  201.622   8.9986 0.000000 0.000000  0.20 
1 1 1    0   11   21 o  342.795   10.053  790.717   46.134  270.000   0.0000   0.0000  790.717   46.134  342.795   10.053  342.795   10.053 0.000000 0.000000  1.00 
1 1 1    0   11   22 o  273.004   8.2574  494.511   28.384   90.000  528.548   49.899  478.230   34.510  279.591   13.376  266.416   9.6866 0.000000 0.000000  0.27 
1 1 1    0   11   23 o  315.913   8.7567  692.060   34.644  270.000  732.565   42.924  616.360   58.680  329.957   9.7178  301.869   14.570 0.000000 0.000000  1.00 
1 1 1    0   11   24 o  657.847   9.3071  2909.95   82.045  270.000  2947.78  116.342  2872.53  115.720  662.112   13.112  653.582   13.212 -0.000000 0.000000  1.00 
1 1 1    0   11   25 o  460.946   9.8418  1461.46   56.891  270.000  1342.69   97.367  1523.03   70.102  445.996   16.326  475.897   10.996 0.000000 0.000000  1.00 
1 1 1    0   11   26 o  574.219   8.6535  2217.51   66.580   90.000  2228.04   94.415  2207.09   93.903  575.577   12.242  572.861   12.234 0.000000 0.000000  1.00 
1 1 1    0   11   27 o  130.743   8.7325  117.505   13.961  270.000  118.809   24.537  116.880   16.978  130.624   14.457  130.863   9.7987 -0.000000 0.000000  0.98 
1 1 1    0   11   28 o  572.622   8.6654  2205.97   66.484   90.000  2231.50   94.423  2180.86   93.626  575.915   12.236  569.328   12.273 0.000000 0.000000  1.00 
1 1 1    0   11   29 o  512.138   8.2477  1764.86   56.587  270.000  1745.65   79.943  1784.15   80.110  509.333   11.716  514.943   11.612 0.000000 0.000000  1.00 
1 1 1    0   11   30 o  390.282   7.4594  1025.42   38.984   90.000  1029.96   55.317  1020.94   54.948  391.141   10.561  389.424   10.537 0.000000 0.000000  1.00 
1 1 1    0   11   31 o   93.620   7.6777   61.239   9.2969  270.000   59.318   13.145   63.161   13.150   92.018   11.076   95.223   10.636 -0.000000 0.000000  0.18 
1 1 1    0   11   32 o  425.354   7.6852  1218.53   43.780  270.000  1224.40   61.807  1212.61   62.023  426.392   10.823  424.315   10.914 -0.000000 0.000000  1.00 
1 1 1    0   11   33 o  201.398   6.8156  274.379   18.313  270.000  270.749   25.633  278.164   26.172  200.035   9.6040  202.762   9.6734 -0.000000 0.000000  0.00 
1 1 1    0   11   34 o  161.600   8.2739  175.339   16.749  ?   188.110   29.243  169.104   20.432  165.499   13.374  157.701   9.7446 0.000000 0.000000     ? 
1 1 1    0   11   35 o  346.441   7.2690  809.796   33.704  ?   812.589   47.279  806.909   48.061  347.071   10.176  345.811   10.383 -0.000000 0.000000     ? 
1 1 1    0   11   36 o   28.207   9.6871   1.8099   6.5912  ?    16.133   8.6956 -17.5328   10.105   41.789   16.269   14.625   10.521 0.000000 0.000000     ? 
1 1 1    0   11   37 o  100.166   7.9526   70.773   10.191  ?    78.414   14.096   62.404   14.752  106.492   10.076   93.841   12.307 -0.000000 0.000000     ? 
1 1 1    0   11   38 o   89.917   10.612   52.603   10.930  ?    78.653   20.572   42.356   12.902  104.348   15.761   75.486   14.215 0.000000 0.000000     ? 
1 1 1    0   11   39 o  172.364   7.0406  203.561   16.042  ?   225.142   22.419  180.914   22.966  182.061   9.2349  162.667   10.630 -0.000000 0.000000     ? 
1 1 1    0   11   40 o   88.252   10.915   55.506   11.277  ?    64.439   19.270   50.854   13.907   92.905   17.197   83.600   13.445 -0.000000 0.000000     ? 
1 1 1    0   11   41 o  305.918   7.2143  635.741   29.471  ?   592.287   41.712  679.055   41.645  295.307   10.562  316.530   9.8304 0.000000 0.000000     ? 
1 1 1    0   11   42 o   40.833   10.875   13.926   6.9475  ?    3.7981   9.3046   26.687   10.444   24.574   14.979   57.092   15.770 -0.000000 0.000000     ? 
1 1 1    0   11   43 o  100.914   8.0402   72.196   10.430  ?    66.433   15.193   77.333   14.344   96.548   12.273  105.281   10.390 0.000000 0.000000     ? 
1 1 1    0   11   44 o   23.095   10.043   2.8105   6.1668  ?    5.2068   8.2342  -0.2502   9.3061   25.015   14.648   21.175   13.742 -0.000000 0.000000     ? 
1 1 1    0   11   45 o   17.954   8.4158  -1.7020   5.3222  ?   -0.5008   6.9235  -3.4371   8.3210   18.047   11.764   17.860   12.038 -0.000000 0.000000     ? 
1 1 1    0   11   46 o  151.374   7.2993  157.516   14.604  ?   177.305   21.373  140.185   20.002  160.498   10.018  142.250   10.619 0.000000 0.000000     ? 
1 1 1    0   11   47 f  163.986   8.7680  184.934   17.866  ?   198.280   31.534  178.624   21.682  167.187   14.303  160.786   10.146 0.000000 0.000000     ? 
1 1 1    0   11   48 o   54.064   13.145   26.167   8.7908  ?    34.754   13.456   19.773   11.611   63.965   18.108   44.162   19.058 -0.000000 0.000000     ? 
1 1 1    0   11   49 o   33.584   11.598   11.724   6.8440  ?    16.193   8.9841   5.5444   10.565   40.516   16.692   26.652   16.107 -0.000000 0.000000     ? 
1 1 1    0   11   50 o   47.120   14.521   20.868   8.7534  ?    30.191   16.691   17.331   10.281   53.263   22.838   40.977   17.941 0.000000 0.000000     ? 
1 1 1    0   11   51 o   30.592   11.435   8.3218   6.8499  ?    15.730   10.214   2.2671   9.2342   38.580   17.866   22.603   14.277 0.000000 0.000000     ? 
1 1 1    0   11   52 o   36.428   13.450   13.746   8.2106  ?    19.536   14.244   10.865   10.048   41.253   20.806   31.604   17.050 -0.000000 0.000000     ? 
1 1 1    0   11   53 o  ?   ?  -29.4188   4.3123  ?  -23.7191   4.5924 -71.9136   12.540  ?   ?   ?   ?  0.000000 0.000000     ? 
1 1 1    0   11   54 o   73.610   10.586   43.927   9.2362  ?    43.139   12.699   44.811   13.458   73.176   14.572   74.044   15.360 -0.000000 0.000000     ? 
1 1 1    0   11   55 o   47.004   13.554   23.921   8.4055  ?    22.266   11.563   25.775   12.240   44.880   18.988   49.127   19.346 -0.000000 0.000000     ? 
1 1 1    0   11   56 o   44.899   11.524   20.089   8.4654  ?    36.493   12.295   5.3016   11.673   64.273   16.499   25.525   16.093 0.000000 0.000000     ? 
1 1 1    0   12    0 o  805.606   21.090  4371.81  227.531  180.000   0.0000   0.0000  4371.81  227.531  805.606   21.090  805.606   21.090 0.000000 0.000000  1.00 
1 1 1    0   12    1 f   86.007   9.8528   53.499   10.444  360.000   50.936   14.828   56.022   14.714   83.531   14.559   88.483   13.280 -0.000000 0.000000  0.54 
1 1 1    0   12    2 o  376.012   9.1402  988.417   42.785   0.0000  1061.16   52.927  851.243   72.679  397.194   9.9487  354.829   15.336 0.000000 0.000000  1.00 
1 1 1    0   12    3 o  417.042   9.0863  1170.90   47.855   0.0000  1168.90   58.661  1174.87   82.743  416.832   10.507  417.252   14.827 -0.000000 0.000000  1.00 
1 1 1    0   12    4 o  239.374   8.0443  391.936   24.140  180.000  401.093   29.685  374.055   41.480  243.931   9.1015  234.817   13.267 -0.000000 0.000000  0.01 
1 1 1    0   12    5 o  776.213   12.510  4009.40  122.261  180.000  4214.38  215.509  3912.12  148.465  790.019   20.368  762.406   14.530 0.000000 0.000000  1.00 
1 1 1    0   12    6 o  697.288   13.612  3279.49  126.974  180.000  3087.48  176.915  3483.46  182.346  676.140   19.545  718.436   18.952 0.000000 0.000000  1.00 
1 1 1    0   12    7 o   67.747   11.376   36.791   8.9899  180.000   55.536   13.237   20.743   12.248   88.707   11.689   46.788   19.519 0.000000 0.000000  0.42 
1 1 1    0   12    8 o  360.722   10.058  878.980   48.485  360.000  893.372   68.359  864.411   68.780  363.737   14.059  357.707   14.388 -0.000000 0.000000  0.13 
1 1 1    0   12    9 o  355.710   7.0643  851.655   33.644  180.000  842.743   47.502  860.625   47.657  353.834   10.027  357.587   9.9536 0.000000 0.000000  0.92 
1 1 1    0   12   10 o  521.539   11.563  1830.23   80.795   0.0000   0.0000   0.0000  1830.23   80.795  521.539   11.563  521.539   11.563 -0.000000 0.000000  0.82 
1 1 1    0   12   11 o  123.110   8.2514  107.275   12.210  360.000   97.198   21.293  112.211   14.903  117.820   13.994  128.401   8.7464 -0.000000 0.000000  0.99 
1 1 1    0   12   12 o  425.755   9.4478  1249.23   50.445  360.000  1306.08   62.238  1140.35   86.128  440.639   10.544  410.871   15.680 -0.000000 0.000000  0.91 
1 1 1    0   12   13 f  504.730   9.8999  1711.07   62.967  180.000  1701.14   76.906  1731.27  109.671  502.888   11.415  506.572   16.178 -0.000000 0.000000  0.87 
1 1 1    0   12   14 o  423.253   9.3183  1218.98   49.557  180.000  1172.92   85.580  1242.22   60.786  416.792   15.356  429.714   10.561 0.000000 0.000000  1.00 
1 1 1    0   12   15 o   92.248   12.241   76.990   10.615   0.0000   37.671   18.344   96.782   13.015   65.252   23.058  119.244   8.2273 0.000000 0.000000  0.58 
1 1 1    0   12   16 o   54.198   9.0287   22.704   5.7001  360.000   21.690   7.9909   23.754   8.1334   52.608   13.087   55.788   12.442 -0.000000 0.000000  0.32 
1 1 1    0   12   17 o  150.460   6.4351  153.581   12.878  180.000  153.158   18.202  154.005   18.222  150.249   9.1088  150.671   9.0925 -0.000000 0.000000  0.31 
1 1 1    0   12   18 o  565.347   8.5449  2148.70   64.724  180.000  2114.93   91.135  2183.07   91.938  560.854   12.127  569.840   12.041 -0.000000 0.000000  1.00 
1 1 1    0   12   19 o  1046.86   12.815  7375.17  179.817  360.000  7334.77  253.842  7415.88  254.760  1043.98   18.140  1049.74   18.106 0.000000 0.000000  1.00 
1 1 1    0   12   20 o  114.983   7.9348   89.071   11.475  180.000   98.794   19.577   83.982   14.163  119.365   12.545  110.602   9.7199 0.000000 0.000000  0.85 
1 1 1    0   12   21 f  945.422   14.435  5949.56  171.974  180.000  6231.88  302.494  5814.73  209.045  961.129   23.496  929.715   16.776 0.000000 0.000000  1.00 
1 1 1    0   12   22 o  298.539   8.5182  601.404   33.943  180.000  639.037   48.310  564.716   47.701  307.854   11.738  289.224   12.347 -0.000000 0.000000  0.92 
1 1 1    0   12   23 o  363.191   8.9841  907.367   41.047  360.000  833.431   69.696  946.632   50.791  351.253   14.854  375.129   10.111 -0.000000 0.000000  0.99 
1 1 1    0   12   24 o  239.639   6.6870  387.259   21.417  180.000  390.849   30.305  383.676   30.273  240.759   9.4170  238.519   9.4967 -0.000000 0.000000  0.52 
1 1 1    0   12   25 o  114.912   8.3518   82.240   11.808  180.000  122.660   21.535   64.866   14.119  133.480   12.267   96.343   11.338 0.000000 0.000000  0.04 
1 1 1    0   12   26 o  943.532   11.864  5993.40  150.032  360.000  6045.95  212.690  5941.36  211.667  947.659   16.745  939.405   16.811 -0.000000 0.000000  1.00 
1 1 1    0   12   27 o  435.620   9.6114  1297.28   52.599  180.000  1225.80   90.406  1333.86   64.671  425.986   15.873  445.254   10.843 -0.000000 0.000000  0.98 
1 1 1    0   12   28 o  286.253   6.9096  552.173   26.456  360.000  541.183   37.388  563.193   37.440  283.378   9.8637  289.129   9.6788 0.000000 0.000000  0.84 
1 1 1    0   12   29 o   23.067   8.1373  -1.7571   4.6408  180.000 -14.7610   6.5054   11.718   6.6222   10.703   7.7955   35.432   14.286 0.000000 0.000000  0.74 
1 1 1    0   12   30 o  269.228   6.9146  488.816   24.895  360.000  485.711   35.189  491.927   35.224  268.365   9.8057  270.092   9.7518 0.000000 0.000000  0.51 
1 1 1    0   12   31 o  441.032   10.605  1323.79   59.073  180.000  1343.72   72.793  1285.35  101.097  446.512   12.175  435.551   17.368 0.000000 0.000000  0.93 
1 1 1    0   12   32 o   43.446   11.941   17.369   6.6242  180.000   17.887   9.5870   16.896   9.1635   44.109   17.060   42.784   16.712 0.000000 0.000000  0.96 
1 1 1    0   12   33 o  186.760   6.7485  236.269   16.803  ?   233.412   23.692  239.160   23.836  185.609   9.5748  187.911   9.5126 -0.000000 0.000000     ? 
1 1 1    0   12   34 o   99.570   9.1619   69.199   11.080  ?    67.152   13.701   73.068   18.838   98.183   10.729  100.957   14.854 -0.000000 0.000000     ? 
1 1 1    0   12   35 o  272.601   6.9257  502.057   25.243  ?   513.781   35.652  490.272   35.745  275.831   9.6633  269.371   9.9238 -0.000000 0.000000     ? 
1 1 1    0   12   36 o   30.334   11.602   8.5900   6.5329  ?    7.1099   8.5602   10.655   10.110   27.768   15.471   32.901   17.294 0.000000 0.000000     ? 
1 1 1    0   12   37 o  191.724   6.9085  249.624   17.651  ?   251.089   24.604  248.069   25.336  192.352   9.5907  191.097   9.9463 -0.000000 0.000000     ? 
1 1 1    0   12   38 o   21.582   10.065  -3.4878   6.1511  ?   -6.2226   7.0691   5.0385   12.482   14.685   10.202   28.479   17.355 -0.000000 0.000000     ? 
1 1 1    0   12   39 o   21.223   9.5160   0.6128   5.7778  ?    3.5642   9.0389  -1.4263   7.5132   24.202   14.758   18.244   12.018 0.000000 0.000000     ? 
1 1 1    0   12   40 o  297.530   8.6597  588.708   32.625  ?   649.651   57.089  559.154   39.756  308.049   13.881  287.012   10.358 -0.000000 0.000000     ? 
1 1 1    0   12   41 o   22.677   9.9020   1.8732   5.8255  ?   -0.6453   7.4538   5.8258   9.3379   18.715   12.202   26.639   15.598 -0.000000 0.000000     ? 
1 1 1    0   12   42 f  222.035   7.0238  337.371   20.706  ?   299.760   29.405  374.366   29.163  209.418   10.529  234.652   9.2990 0.000000 0.000000     ? 
1 1 1    0   12   43 o   62.177   13.505   37.555   9.9489  ?    42.680   11.727   24.392   18.794   76.311   12.453   48.044   23.968 -0.000000 0.000000     ? 
1 1 1    0   12   44 o  201.407   7.2634  281.452   19.121  ?   222.001   27.128  340.145   26.955  179.354   11.382  223.460   9.0266 0.000000 0.000000     ? 
1 1 1    0   12   45 o  155.003   7.2025  165.205   14.781  ?   183.290   21.548  149.133   20.313  163.195   9.9285  146.812   10.437 0.000000 0.000000     ? 
1 1 1    0   12   46 o  175.253   8.7419  209.516   18.972  ?   201.759   22.891  226.536   33.906  171.218   10.047  179.288   14.309 -0.000000 0.000000     ? 
1 1 1    0   12   47 o   19.648   9.0472  -0.3649   5.7959  ?   -2.4367   8.8764   1.1749   7.6525   19.052   12.715   20.244   12.874 0.000000 0.000000     ? 
1 1 1    0   12   48 o   54.109   13.165   28.333   9.2469  ?    19.670   14.172   34.755   12.202   42.673   20.893   65.544   16.023 -0.000000 0.000000     ? 
1 1 1    0   12   49 o   39.259   11.725   14.034   7.3658  ?    5.1058   9.8397   25.414   11.109   25.612   15.512   52.905   17.585 -0.000000 0.000000     ? 
1 1 1    0   12   50 o   47.943   11.552   25.397   9.2374  ?    1.7101   17.047   35.245   10.991   28.556   18.557   67.330   13.764 0.000000 0.000000     ? 
1 1 1    0   12   51 o   15.187   7.5773  -8.8694   5.2151  ?  -12.4095   6.3973  -1.8566   9.0040   11.071   8.0205   19.302   12.858 -0.000000 0.000000     ? 
1 1 1    0   12   52 o   81.982   34.220   83.320   37.642  ?    83.320   37.642   0.0000   0.0000   81.982   34.220   81.982   34.220 0.000000 0.000000     ? 
1 1 1    0   12   53 o   27.068   10.995   6.7873   6.4811  ?    11.333   9.8452   3.3110   8.6098   31.658   16.941   22.477   14.020 0.000000 0.000000     ? 
1 1 1    0   12   54 o   18.547   8.5824  -4.8756   5.9740  ?    5.6659   8.2269 -16.6348   8.6891   24.347   14.459   12.748   9.2501 -0.000000 0.000000     ? 
1 1 1    0   12   55 o   63.608   12.392   38.563   9.5416  ?    50.732   13.411   26.090   13.578   79.796   13.757   47.420   20.616 -0.000000 0.000000     ? 
1 1 1    0   12   56 o   25.726   11.082   6.3290   7.4678  ?    10.886   10.488   1.6428   10.636   29.531   16.857   21.922   14.391 -0.000000 0.000000     ? 
1 1 1    0   13    1 o  147.470   9.0492  149.491   17.559  270.000  158.946   24.912  140.155   24.754  152.323   12.381  142.617   13.201 -0.000000 0.000000  0.07 
1 1 1    0   13    2 o   26.831   9.2897   7.1148   3.9271  270.000   6.1083   6.8255   7.6129   4.8014   25.524   13.960   28.137   12.260 -0.000000 0.000000  0.93 
1 1 1    0   13    3 o  241.031   8.1318  398.907   24.469   90.000  410.781   30.029  375.445   42.210  246.865   9.0971  235.197   13.481 -0.000000 0.000000  0.28 
1 1 1    0   13    4 f  106.415   9.4250   79.621   12.776   90.000   70.757   17.803   89.033   18.345   99.732   14.126  113.098   12.481 -0.000000 0.000000  0.14 
1 1 1    0   13    5 o  346.230   9.9389  809.797   45.976  270.000  829.371   65.520  790.809   64.531  350.382   13.992  342.077   14.119 0.000000 0.000000  0.67 
1 1 1    0   13    6 o  241.264   7.8694  383.712   23.991   90.000  364.553   29.196  423.546   42.099  232.441   9.3995  250.087   12.624 -0.000000 0.000000  0.66 
1 1 1    0   13    7 o  557.195   10.364  2088.21   72.787   90.000  2079.60   88.940  2105.69  126.658  555.925   11.940  558.466   16.944 -0.000000 0.000000  1.00 
1 1 1    0   13    8 o  312.040   8.3261  653.678   32.820  270.000  646.982   40.209  667.045   56.810  309.952   9.6931  314.127   13.540 -0.000000 0.000000  0.87 
1 1 1    0   13    9 o  438.173   10.747  1291.72   63.078  270.000   0.0000   0.0000  1291.72   63.078  438.173   10.747  438.173   10.747 -0.000000 0.000000  1.00 
1 1 1    0   13   10 o   37.639   11.220   12.889   6.0820  270.000   18.796   9.1378   8.1916   8.1492   46.161   16.258   29.117   15.466 -0.000000 0.000000  0.07 
1 1 1    0   13   11 o  601.346   10.735  2423.71   81.539  270.000  2399.06   99.677  2473.58  141.763  597.182   12.456  605.510   17.488 -0.000000 0.000000  0.48 
1 1 1    0   13   12 f  1067.24   16.018  7727.74  216.132  270.000  7590.31  371.648  7797.98  265.678  1058.73   26.207  1075.75   18.425 0.000000 0.000000  1.00 
1 1 1    0   13   13 o  921.010   14.164  5671.27  164.518  270.000  5865.08  288.007  5577.41  200.438  931.777   23.076  910.243   16.429 0.000000 0.000000  0.92 
1 1 1    0   13   14 o  560.274   8.4896  2110.49   63.725   90.000  2064.75   89.573  2157.37   90.679  554.112   12.065  566.436   11.947 -0.000000 0.000000  1.00 
1 1 1    0   13   15 o   41.723   9.0351   14.894   4.7174  270.000   20.499   6.7594   9.5716   6.5868   52.151   10.977   31.295   14.354 -0.000000 0.000000  0.74 
1 1 1    0   13   16 o  516.413   8.1702  1792.98   56.526  270.000  1774.01   79.708  1812.16   80.174  513.659   11.583  519.167   11.526 -0.000000 0.000000  1.00 
1 1 1    0   13   17 o  595.677   8.7920  2385.55   70.174  270.000  2352.70   98.914  2418.84   99.572  591.538   12.479  599.817   12.388 0.000000 0.000000  1.00 
1 1 1    0   13   18 f  238.294   6.5978  382.829   21.014   90.000  382.062   29.769  383.591   29.668  238.052   9.3562  238.536   9.3050 0.000000 0.000000  0.75 
1 1 1    0   13   19 f  985.965   12.232  6540.37  161.655  270.000  6524.16  228.361  6556.64  228.870  984.739   17.301  987.190   17.297 -0.000000 0.000000  1.00 
1 1 1    0   13   20 o   55.916   11.125   26.445   7.1145   90.000   29.032   8.9727   22.065   11.676   62.641   11.938   49.191   18.776 -0.000000 0.000000  0.81 
1 1 1    0   13   21 o  738.633   9.9828  3668.70   98.819  270.000  3643.71  139.433  3693.93  140.072  736.100   14.134  741.165   14.101 -0.000000 0.000000  1.00 
1 1 1    0   13   22 o  161.791   7.9637  178.266   16.177   90.000  178.342   27.677  178.226   19.938  161.408   12.977  162.174   9.2343 -0.000000 0.000000  0.26 
1 1 1    0   13   23 o  236.941   6.7069  378.629   21.228   90.000  363.868   29.861  393.709   30.183  232.230   9.6242  241.651   9.3438 -0.000000 0.000000  0.78 
1 1 1    0   13   24 o  418.866   9.3320  1184.39   49.139   90.000  1175.61   85.475  1188.73   60.055  417.362   15.316  420.370   10.667 0.000000 0.000000  0.99 
1 1 1    0   13   25 o  821.634   13.053  4446.72  134.620   90.000  4265.20  162.403  4845.37  240.671  796.076   15.222  847.193   21.210 -0.000000 0.000000  0.99 
1 1 1    0   13   26 o  185.288   6.7286  232.408   16.606   90.000  244.460   23.554  220.497   23.415  190.143   9.2861  180.433   9.7399 -0.000000 0.000000  0.11 
1 1 1    0   13   27 f  593.390   11.006  2407.30   82.307   90.000  2271.86  140.752  2477.68  101.464  579.953   18.134  606.827   12.478 -0.000000 0.000000  1.00 
1 1 1    0   13   28 o  228.847   6.7448  353.562   20.619  270.000  348.609   29.237  358.462   29.083  227.230   9.6321  230.464   9.4443 0.000000 0.000000  0.34 
1 1 1    0   13   29 o  615.483   9.0103  2550.75   74.312   90.000  2555.41  105.324  2546.13  104.862  616.040   12.759  614.926   12.726 0.000000 0.000000  1.00 
1 1 1    0   13   30 o   75.677   9.5876   42.095   8.7636  270.000   45.136   12.379   39.039   12.409   79.084   12.637   72.270   14.422 -0.000000 0.000000  0.99 
1 1 1    0   13   31 o  582.363   8.7636  2285.28   68.382  270.000  2259.57   96.577  2311.13   96.836  579.061   12.447  585.664   12.340 0.000000 0.000000  1.00 
1 1 1    0   13   32 f  156.709   6.8497  167.092   14.258  ?   160.892   20.299  173.129   20.031  153.749   9.9387  159.669   9.4286 0.000000 0.000000     ? 
1 1 1    0   13   33 o  253.481   8.5907  445.956   27.178  ?   405.772   46.409  466.930   33.529  243.980   14.294  262.982   9.5337 0.000000 0.000000     ? 
1 1 1    0   13   34 o   53.654   11.009   24.620   7.1833  ?    16.688   10.290   32.160   10.032   41.593   17.940   65.715   12.765 0.000000 0.000000     ? 
1 1 1    0   13   35 o  287.728   8.5096  562.681   31.010  ?   557.234   52.868  565.538   38.288  286.146   13.849  289.310   9.8929 -0.000000 0.000000     ? 
1 1 1    0   13   36 o  168.732   6.8975  193.710   15.491  ?   192.341   21.910  195.078   21.904  168.120   9.7921  169.343   9.7167 0.000000 0.000000     ? 
1 1 1    0   13   37 o  123.995   7.2437  106.043   11.811  ?    96.636   16.729  115.393   16.678  118.228   10.754  129.762   9.7073 0.000000 0.000000     ? 
1 1 1    0   13   38 o   23.150   10.202  -0.6379   5.4106  ?    9.0475   11.404  -3.4515   6.1464   31.439   17.724   14.862   10.110 0.000000 0.000000     ? 
1 1 1    0   13   39 f   59.057   11.344   28.373   7.9638  ?    39.249   11.891   19.527   10.725   72.599   13.611   45.514   18.151 0.000000 0.000000     ? 
1 1 1    0   13   40 o   60.341   14.168   30.940   9.7876  ?    28.844   11.982   35.142   16.967   58.556   17.516   62.126   22.273 0.000000 0.000000     ? 
1 1 1    0   13   41 f   48.220   12.132   21.410   7.3286  ?    17.801   11.084   24.213   9.7686   42.425   18.630   54.016   15.547 0.000000 0.000000     ? 
1 1 1    0   13   42 o   69.055   30.432   47.553   57.035  ?    58.779   70.108   25.586   98.077   71.383   42.295   66.728   43.769 0.000000 0.000000     ? 
1 1 1    0   13   43 o  116.133   8.1799   97.609   11.752  ?   122.039   16.241   70.760   17.026  133.245   9.1876   99.021   13.536 -0.000000 0.000000     ? 
1 1 1    0   13   44 o  120.902   7.6044  101.441   12.067  ?   112.202   17.830   92.345   16.392  126.965   10.642  114.839   10.865 0.000000 0.000000     ? 
1 1 1    0   13   45 o  202.893   7.1880  284.522   19.233  ?   328.083   27.063  240.068   27.338  219.211   9.2415  186.576   11.012 -0.000000 0.000000     ? 
1 1 1    0   13   46 o   26.401   11.410   4.7248   6.8635  ?    4.4528   7.9494   5.5213   13.604   23.779   14.170   29.022   17.888 -0.000000 0.000000     ? 
1 1 1    0   13   47 o   44.773   13.664   20.268   8.4093  ?    19.356   11.337   21.384   12.539   43.749   18.827   45.797   19.808 0.000000 0.000000     ? 
1 1 1    0   13   48 o   49.626   12.639   22.953   7.7035  ?    25.149   11.349   21.077   10.491   52.323   17.981   46.929   17.766 0.000000 0.000000     ? 
1 1 1    0   13   49 o   22.732   9.7991  -1.3038   6.2571  ?    10.088   9.6088  -9.6909   8.2447   30.902   16.672   14.563   10.301 0.000000 0.000000     ? 
1 1 1    0   13   50 o   26.455   11.189  -5.4328   6.4798  ?  -12.0613   7.3295   18.288   13.865   12.498   8.9857   40.412   20.495 -0.000000 0.000000     ? 
1 1 1    0   13   51 o  102.410   8.3086   76.397   10.989  ?    76.110   15.002   76.730   16.141  102.523   11.255  102.296   12.225 -0.000000 0.000000     ? 
1 1 1    0   13   52 o   32.813   11.771   4.8652   7.8985  ?   -6.6155   9.9731   24.184   12.937   17.798   12.305   47.827   20.070 0.000000 0.000000     ? 
1 1 1    0   13   53 o   20.021   9.3176  -0.2513   6.3034  ?   -1.3023   8.4152   1.0923   9.5145   18.661   12.431   21.381   13.883 -0.000000 0.000000     ? 
1 1 1    0   13   54 o   36.935   10.018   11.191   7.4975  ?   -8.3966   11.045   27.927   10.210   17.812   12.458   56.057   15.691 0.000000 0.000000     ? 
1 1 1    0   13   55 o   95.189   9.3582   70.689   11.274  ?    72.633   16.435   68.961   15.493   96.218   13.497   94.160   12.967 0.000000 0.000000     ? 
1 1 1    0   14    0 o  835.752   15.280  4696.27  171.162  180.000   0.0000   0.0000  4696.27  171.162  835.752   15.280  835.752   15.280 0.000000 0.000000  1.00 
1 1 1    0   14    1 o  660.613   13.113  2936.84  116.086  180.000   0.0000   0.0000  2936.84  116.086  660.613   13.113  660.613   13.113 -0.000000 0.000000  1.00 
1 1 1    0   14    2 o  208.705   7.3564  293.409   20.535   0.0000   0.0000   0.0000  293.409   20.535  208.705   7.3564  208.705   7.3564 -0.000000 0.000000  1.00 
1 1 1    0   14    3 o  538.395   10.073  1927.03   68.495   0.0000  2030.59  119.978  1876.96   83.426  548.613   16.337  528.176   11.789 -0.000000 0.000000  1.00 
1 1 1    0   14    4 o  892.150   13.859  5346.22  156.020  180.000  5441.88  271.777  5299.19  190.547  897.193   22.617  887.107   16.026 -0.000000 0.000000  1.00 
1 1 1    0   14    5 o  387.500   7.2574  1010.33   37.660  360.000  1000.39   53.124  1020.37   53.396  385.577   10.289  389.423   10.239 0.000000 0.000000  0.94 
1 1 1    0   14    6 o  962.300   14.847  6308.27  180.669   0.0000  6069.94  308.844  6432.25  222.760  947.286   24.343  977.314   17.005 -0.000000 0.000000  1.00 
1 1 1    0   14    7 o  984.722   14.845  6424.90  183.658   0.0000  6211.86  222.109  6885.47  326.578  960.349   17.256  1009.09   24.160 0.000000 0.000000  1.00 
1 1 1    0   14    8 o  114.843   8.1918   91.841   11.419   0.0000   92.948   13.935   89.577   19.922  116.635   9.0322  113.052   13.669 0.000000 0.000000  0.12 
1 1 1    0   14    9 o  295.610   9.6361  588.531   38.115  360.000  588.531   38.115   0.0000   0.0000  295.610   9.6361  295.610   9.6361 0.000000 0.000000  0.80 
1 1 1    0   14   10 f  116.303   6.4148   92.463   9.8593  360.000   96.468   13.974   88.493   13.912  118.903   8.8760  113.702   9.2636 -0.000000 0.000000  0.13 
1 1 1    0   14   11 o  382.149   7.2442  982.456   37.071  180.000  988.247   52.479  976.689   52.374  383.278   10.225  381.021   10.265 -0.000000 0.000000  1.00 
1 1 1    0   14   12 o  155.324   6.3591  163.547   13.144  180.000  167.269   18.596  159.831   18.581  157.127   8.8884  153.522   9.0966 -0.000000 0.000000  0.29 
1 1 1    0   14   13 o  406.000   7.3918  1108.60   40.192  360.000  1120.19   56.954  1097.11   56.726  408.120   10.420  403.879   10.487 -0.000000 0.000000  0.99 
1 1 1    0   14   14 o   80.552   6.9647   45.526   7.1920   0.0000   42.078   10.155   48.995   10.187   77.183   10.328   83.922   9.3464 0.000000 0.000000  0.21 
1 1 1    0   14   15 o  545.325   8.3887  1999.39   61.293   0.0000  1996.29   86.621  2002.51   86.743  544.901   11.864  545.750   11.863 -0.000000 0.000000  1.00 
1 1 1    0   14   16 o  152.962   6.4471  158.724   13.109  360.000  150.995   18.474  166.562   18.603  149.132   9.3190  156.791   8.9118 0.000000 0.000000  0.49 
1 1 1    0   14   17 f  616.759   10.874  2533.46   84.722  180.000  2641.16  148.020  2480.98  103.319  626.064   17.659  607.454   12.693 0.000000 0.000000  0.95 
1 1 1    0   14   18 o  1302.80   19.012 11597.92  313.865  360.000 11018.92  532.523 11906.13  388.521  1276.07   31.155  1329.52   21.800 0.000000 0.000000  1.00 
1 1 1    0   14   19 o  405.369   9.0831  1103.39   46.538  180.000  1096.57   57.039  1116.96   80.491  403.777   10.548  406.960   14.790 -0.000000 0.000000  0.91 
1 1 1    0   14   20 o  837.351   13.241  4686.72  139.914  180.000  4615.94  170.622  4832.01  244.460  828.369   15.368  846.333   21.567 -0.000000 0.000000  1.00 
1 1 1    0   14   21 o  1193.01   20.236  9634.51  323.385  180.000  9665.64  458.035  9603.57  456.638  1194.94   28.615  1191.08   28.620 0.000000 0.000000  1.00 
1 1 1    0   14   22 o  510.440   9.8506  1715.33   63.599  360.000  1640.23   77.295  1872.74  111.909  493.802   11.685  527.078   15.862 -0.000000 0.000000  1.00 
1 1 1    0   14   23 f  136.246   6.7553  126.491   12.199  360.000  123.413   17.368  129.488   17.138  134.544   9.7416  137.949   9.3615 0.000000 0.000000  0.88 
1 1 1    0   14   24 o  111.056   9.8291   90.123   12.233  180.000   78.705   22.119   95.154   14.683  104.169   17.255  117.944   9.4194 0.000000 0.000000  0.92 
1 1 1    0   14   25 o   34.531   10.175   11.240   5.4111  360.000   16.415   7.4028   5.3015   7.9292   43.842   14.233   25.221   14.546 -0.000000 0.000000  0.33 
1 1 1    0   14   26 o   83.499   11.019   48.501   10.250  180.000   44.186   12.154   59.127   19.072   78.259   12.545   88.739   18.119 0.000000 0.000000  0.50 
1 1 1    0   14   27 o  472.049   9.8915  1522.17   58.718  180.000  1561.53   72.202  1445.30  100.905  481.678   11.189  462.420   16.315 0.000000 0.000000  1.00 
1 1 1    0   14   28 o  414.667   7.6309  1157.75   42.377  180.000  1162.30   60.072  1153.24   59.790  415.480   10.796  413.855   10.788 0.000000 0.000000  1.00 
1 1 1    0   14   29 o   45.670   11.733   18.680   6.7953  180.000   22.850   9.7700   14.772   9.4576   52.278   15.951   39.062   17.210 0.000000 0.000000  0.05 
1 1 1    0   14   30 o  343.554   7.2063  795.543   33.137  180.000  809.048   46.822  781.992   46.903  346.499   10.094  340.609   10.288 -0.000000 0.000000  0.29 
1 1 1    0   14   31 o  386.674   7.4434  1007.26   38.524  ?   1048.47   55.078  967.782   53.905  394.450   10.427  378.899   10.626 0.000000 0.000000     ? 
1 1 1    0   14   32 o  209.918   6.7792  298.394   18.971  ?   316.666   26.889  280.284   26.770  216.415   9.3022  203.420   9.8641 -0.000000 0.000000     ? 
1 1 1    0   14   33 o   75.648   12.270   48.515   9.9736  ?    56.902   12.475   33.656   16.604   90.087   10.725   61.210   22.072 -0.000000 0.000000     ? 
1 1 1    0   14   34 o  175.258   6.8342  208.947   15.910  ?   191.870   22.474  226.105   22.527  167.911   10.061  182.606   9.2517 0.000000 0.000000     ? 
1 1 1    0   14   35 o  119.879   8.5497   97.722   12.992  ?   108.689   21.603   91.508   16.261  124.735   13.292  115.023   10.756 -0.000000 0.000000     ? 
1 1 1    0   14   36 o  196.367   6.8451  262.032   17.908  ?   248.990   25.395  274.933   25.256  191.398   9.9536  201.335   9.3992 0.000000 0.000000     ? 
1 1 1    0   14   37 o   15.209   7.3800  -4.9707   4.7565  ?   -7.1143   6.3277  -2.1860   7.2121   13.125   9.2321   17.294   11.516 -0.000000 0.000000     ? 
1 1 1    0   14   38 o  246.264   8.6233  410.721   26.447  ?   404.828   32.032  423.342   46.876  244.258   9.8132  248.270   14.183 -0.000000 0.000000     ? 
1 1 1    0   14   39 o  338.159   7.2928  775.622   33.005  ?   786.497   47.050  765.086   46.312  340.495   10.324  335.823   10.303 0.000000 0.000000     ? 
1 1 1    0   14   40 o  136.809   8.9914  127.344   15.313  ?   141.058   26.781  120.682   18.666  141.477   14.459  132.141   10.692 -0.000000 0.000000     ? 
1 1 1    0   14   41 o  152.174   7.2215  160.074   14.482  ?   177.400   20.257  141.963   20.711  161.019   9.4540  143.329   10.919 -0.000000 0.000000     ? 
1 1 1    0   14   42 o   99.017   8.5928   71.010   10.587  ?    82.027   14.556   58.637   15.426  108.483   10.212   89.551   13.823 -0.000000 0.000000     ? 
1 1 1    0   14   43 o   26.101   10.647   5.4560   6.3696  ?    0.7251   9.6790   9.0698   8.4595   22.247   14.277   29.956   15.799 0.000000 0.000000     ? 
1 1 1    0   14   44 o  205.996   7.2138  293.104   19.646  ?   329.185   27.449  255.212   28.130  219.539   9.3603  192.453   10.979 -0.000000 0.000000     ? 
1 1 1    0   14   45 o   21.953   10.011   0.8756   6.4996  ?   -2.7685   12.095   2.3555   7.7071   22.460   14.943   21.446   13.327 0.000000 0.000000     ? 
1 1 1    0   14   46 o   29.424   11.173   8.4958   6.6275  ?    2.4895   10.635   12.309   8.4743   24.296   15.336   34.552   16.253 0.000000 0.000000     ? 
1 1 1    0   14   47 o  129.590   9.1112  119.027   14.989  ?   125.515   24.502  115.148   18.948  131.497   14.323  127.684   11.265 -0.000000 0.000000     ? 
1 1 1    0   14   48 o  122.991   8.0719  108.898   12.829  ?   123.222   17.790   93.375   18.519  132.450   10.151  113.533   12.553 -0.000000 0.000000     ? 
1 1 1    0   14   49 o   38.510   12.455   14.856   7.2389  ?    10.388   9.5810   20.799   11.050   31.310   16.726   45.709   18.459 -0.000000 0.000000     ? 
1 1 1    0   14   50 o   25.560   11.473  -1.5385   7.0764  ?    13.677   14.999  -5.8947   8.0257   35.268   20.149   15.853   10.978 0.000000 0.000000     ? 
1 1 1    0   14   51 o   66.043   17.430   48.549   15.498  ?    55.218   19.396   36.773   25.773   79.017   21.178   53.069   27.690 0.000000 0.000000     ? 
1 1 1    0   14   52 o   47.937   14.098   21.907   9.5622  ?    12.655   11.816   39.464   16.277   32.987   18.249   62.888   21.494 0.000000 0.000000     ? 
1 1 1    0   14   53 o   26.218   11.100   6.2453   7.2020  ?    9.8694   9.9487   2.2550   10.439   29.533   16.593   22.904   14.749 -0.000000 0.000000     ? 
1 1 1    0   14   54 o   28.824   11.766   9.3360   7.5173  ?    6.3318   11.106   11.876   10.212   26.148   16.138   31.500   17.126 0.000000 0.000000     ? 
1 1 1    0   14   55 o   13.710   6.9450 -10.9313   5.8718  ?   -9.7796   7.6779 -12.5540   9.1136   13.326   9.5177   14.095   10.117 -0.000000 0.000000     ? 
1 1 1    0   15    1 o  173.414   9.0092  205.317   20.691   90.000  200.799   29.236  209.851   29.288  171.438   12.881  175.390   12.599 -0.000000 0.000000  0.65 
1 1 1    0   15    2 o  352.275   8.7484  845.618   38.664   90.000  810.960   66.811  863.070   47.410  346.425   14.436  358.126   9.8869 -0.000000 0.000000  1.00 
1 1 1    0   15    3 o  177.255   7.7382  210.175   17.222   90.000  223.121   30.084  203.865   21.005  180.949   12.533  173.561   9.0795 -0.000000 0.000000  0.90 
1 1 1    0   15    4 o  275.167   8.1866  509.952   28.305   90.000  507.439   34.570  515.062   49.300  274.451   9.4161  275.883   13.395 0.000000 0.000000  1.00 
1 1 1    0   15    5 o  678.312   11.571  3097.31   99.000   90.000  3108.15  171.906  3091.94  121.098  678.672   18.918  677.952   13.329 -0.000000 0.000000  1.00 
1 1 1    0   15    6 o  103.660   8.5026   76.597   10.375   90.000   70.825   18.182   79.383   12.633   99.652   14.498  107.668   8.8869 -0.000000 0.000000  0.26 
1 1 1    0   15    7 f  430.033   7.5870  1243.26   43.673  270.000  1183.44   61.087  1305.81   62.463  419.419   10.875  440.647   10.582 0.000000 0.000000  1.00 
1 1 1    0   15    8 o  775.721   10.298  4047.32  107.062  270.000  4020.27  151.108  4074.59  151.709  773.113   14.584  778.330   14.543 -0.000000 0.000000  1.00 
1 1 1    0   15    9 o   86.733   6.8952   52.427   7.7533   90.000   55.106   10.935   49.718   10.995   89.165   9.3809   84.301   10.108 -0.000000 0.000000  0.90 
1 1 1    0   15   10 o  1237.79   17.937 10276.10  280.033   90.000 10151.86  341.537 10530.96  489.162  1227.72   20.754  1247.86   29.262 0.000000 0.000000  1.00 
1 1 1    0   15   11 o  507.646   9.9554  1747.17   63.859  270.000  1772.81   78.620  1697.45  109.477  513.502   11.428  501.789   16.305 0.000000 0.000000  1.00 
1 1 1    0   15   12 o  306.399   8.6704  633.340   35.502  270.000  639.206   50.351  627.540   50.065  307.820   12.239  304.978   12.284 0.000000 0.000000  0.05 
1 1 1    0   15   13 o  870.075   13.645  5102.08  150.053   90.000  5107.75  184.007  5090.83  259.253  871.432   15.754  868.719   22.283 0.000000 0.000000  1.00 
1 1 1    0   15   14 f  190.773   6.4755  245.925   16.480  270.000  251.584   23.359  240.318   23.253  192.986   9.0697  188.559   9.2448 -0.000000 0.000000  1.00 
1 1 1    0   15   15 o   62.012   8.0698   28.290   6.0390  270.000   28.567   8.4680   28.003   8.6147   62.465   11.171   61.559   11.649 0.000000 0.000000  0.54 
1 1 1    0   15   16 o  471.203   7.8529  1492.88   49.570  270.000  1485.20   69.994  1500.61   70.211  469.983   11.117  472.422   11.094 -0.000000 0.000000  1.00 
1 1 1    0   15   17 o  666.924   9.4112  2990.25   84.105   90.000  2936.89  118.324  3044.75  119.570  660.897   13.360  672.952   13.258 0.000000 0.000000  1.00 
1 1 1    0   15   18 o  181.000   7.8725  220.355   18.014   90.000  229.042   30.877  215.872   22.181  183.377   12.693  178.623   9.3158 0.000000 0.000000  0.79 
1 1 1    0   15   19 o  101.938   6.9566   71.696   9.3040  270.000   69.655   13.169   73.730   13.147  100.400   10.007  103.476   9.6663 0.000000 0.000000  0.30 
1 1 1    0   15   20 o  371.899   8.9009  936.641   41.822  270.000  946.014   51.471  918.430   71.744  374.969   10.251  368.829   14.554 0.000000 0.000000  0.55 
1 1 1    0   15   21 f  544.159   10.174  1951.74   70.051   90.000  1870.23   85.195  2121.86  123.085  527.290   12.060  561.029   16.388 0.000000 0.000000  0.98 
1 1 1    0   15   22 o  121.264   7.6828  104.415   11.240  270.000  147.562   16.145   63.835   15.657  147.601   8.2131   94.926   12.986 0.000000 0.000000  0.03 
1 1 1    0   15   23 o   89.734   7.5035   56.385   8.6598   90.000   52.027   12.237   60.758   12.257   85.929   11.132   93.539   10.064 0.000000 0.000000  0.99 
1 1 1    0   15   24 o  153.673   9.4785  160.361   19.367   90.000  160.361   19.367   0.0000   0.0000  153.673   9.4785  153.673   9.4785 -0.000000 0.000000  0.95 
1 1 1    0   15   25 o   58.136   26.510   2.7393   45.285   90.000   1.5586   55.500   5.0909   78.329   52.898   34.043   63.374   40.648 -0.000000 0.000000  0.09 
1 1 1    0   15   26 o  122.570   8.4315   96.630   12.868   90.000   82.907   15.504  127.023   23.072  109.519   10.795  135.622   12.955 0.000000 0.000000  0.11 
1 1 1    0   15   27 o   97.520   12.450   69.901   13.932   90.000   69.957   23.366   69.869   17.355   95.879   20.715   99.160   13.815 -0.000000 0.000000  0.99 
1 1 1    0   15   28 o  183.878   6.9262  229.174   16.948   90.000  244.151   24.115  214.557   23.824  189.919   9.5213  177.838   10.061 0.000000 0.000000  0.99 
1 1 1    0   15   29 o  160.236   8.4677  176.536   17.019  270.000  178.645   21.074  172.582   28.857  162.165   9.7699  158.307   13.833 -0.000000 0.000000  0.51 
1 1 1    0   15   30 o  476.310   9.7127  1518.17   58.464  ?   1489.54   71.404  1576.41  101.834  470.096   11.339  482.525   15.772 -0.000000 0.000000     ? 
1 1 1    0   15   31 o   96.328   11.065   71.183   11.714  ?    79.594   14.661   56.338   19.479  107.280   10.414   85.376   19.526 -0.000000 0.000000     ? 
1 1 1    0   15   32 o  193.115   8.0664  248.542   19.773  ?   236.996   24.294  271.200   34.032  186.925   9.7504  199.306   12.853 -0.000000 0.000000     ? 
1 1 1    0   15   33 o  439.164   9.5489  1308.60   52.931  ?   1300.62   91.337  1312.64   64.949  437.404   15.613  440.923   10.998 0.000000 0.000000     ? 
1 1 1    0   15   34 o  202.281   8.3166  281.640   21.258  ?   287.895   26.440  270.206   35.750  206.070   9.6134  198.492   13.574 0.000000 0.000000     ? 
1 1 1    0   15   35 o  309.871   7.1233  649.355   29.527  ?   628.087   41.398  671.377   42.126  304.670   10.156  315.072   9.9910 -0.000000 0.000000     ? 
1 1 1    0   15   36 o  313.895   7.1494  667.033   30.028  ?   668.540   42.245  665.494   42.691  314.274   10.045  313.517   10.176 -0.000000 0.000000     ? 
1 1 1    0   15   37 o  132.066   7.2245  120.324   12.544  ?   106.660   17.749  133.957   17.729  124.213   10.844  139.918   9.5491 0.000000 0.000000     ? 
1 1 1    0   15   38 o  150.337   8.8019  155.258   16.187  ?   159.908   28.966  153.146   19.519  151.094   14.606  149.581   9.8263 0.000000 0.000000     ? 
1 1 1    0   15   39 o   68.627   10.693   37.753   8.3120  ?    54.947   12.080   22.293   11.455   88.215   10.617   49.040   18.564 0.000000 0.000000     ? 
1 1 1    0   15   40 o  143.613   9.9896  154.893   16.566  ?   120.230   28.604  172.386   20.320  128.564   17.505  158.662   9.6297 -0.000000 0.000000     ? 
1 1 1    0   15   41 o   20.258   9.2654   0.0101   5.8573  ?   -0.0935   7.7598   0.1473   8.9299   19.474   12.605   21.042   13.583 -0.000000 0.000000     ? 
1 1 1    0   15   42 o   44.009   12.511   18.668   7.2337  ?    19.766   9.6994   17.291   10.858   46.481   16.911   41.537   18.443 -0.000000 0.000000     ? 
1 1 1    0   15   43 o   41.354   11.981   17.110   7.1834  ?    21.581   9.4102   10.867   11.120   49.845   15.962   32.864   17.871 -0.000000 0.000000     ? 
1 1 1    0   15   44 f   80.835   10.536   51.294   9.6335  ?    61.456   12.959   38.743   14.402   93.087   10.753   68.582   18.122 -0.000000 0.000000     ? 
1 1 1    0   15   45 o   74.354   12.387   63.288   11.566  ?    85.274   13.885   13.437   20.907  110.521   9.5291   38.187   22.868 -0.000000 0.000000     ? 
1 1 1    0   15   46 o   53.726   13.871   27.685   9.4216  ?    31.253   12.825   23.502   13.886   59.795   18.298   47.657   20.851 0.000000 0.000000     ? 
1 1 1    0   15   47 o  108.006   8.4663   84.722   11.718  ?    74.765   16.876   93.991   16.282  100.933   13.070  115.079   10.765 0.000000 0.000000     ? 
1 1 1    0   15   48 o  103.365   10.496   84.043   11.844  ?    51.082   17.074  114.616   16.444   78.765   18.611  127.966   9.7088 0.000000 0.000000     ? 
1 1 1    0   15   49 o   52.498   12.114   26.459   8.0190  ?    32.155   10.631   18.940   12.214   63.344   14.349   41.653   19.521 -0.000000 0.000000     ? 
1 1 1    0   15   50 o  127.361   10.077  115.970   14.976  ?   131.212   28.422  110.112   17.620  130.511   17.040  124.211   10.762 0.000000 0.000000     ? 
1 1 1    0   15   51 o   20.903   9.6062   0.6554   6.4535  ?    1.8484   8.4657  -0.9996   9.9713   21.166   13.492   20.640   13.678 -0.000000 0.000000     ? 
1 1 1    0   15   52 o   33.535   12.552   12.802   8.7913  ?    18.967   10.980   1.7921   14.674   41.297   18.550   25.774   16.914 0.000000 0.000000     ? 
1 1 1    0   15   53 o   95.069   9.1503   69.860   11.045  ?    69.231   15.281   70.548   15.983   94.879   12.634   95.258   13.240 -0.000000 0.000000     ? 
1 1 1    0   15   54 o   19.402   9.0848  -3.7955   6.5405  ?    5.9713   9.5106 -12.5593   9.0090   24.724   15.105   14.080   10.098 0.000000 0.000000     ? 
1 1 1    0   16    0 o  463.633   10.976  1444.75   68.170  180.000   0.0000   0.0000  1444.75   68.170  463.633   10.976  463.633   10.976 0.000000 0.000000  0.23 
1 1 1    0   16    1 o  348.817   7.0424  818.603   32.878  180.000  846.730   46.756  791.091   46.242  354.772   9.8428  342.863   10.075 -0.000000 0.000000  0.99 
1 1 1    0   16    2 o   47.952   10.295   17.422   5.5895  180.000   13.452   6.7683   25.934   9.9119   38.802   14.129   57.102   14.978 0.000000 0.000000  0.61 
1 1 1    0   16    3 o   30.756   9.8607   8.8221   4.0083   0.0000   8.8826   8.5925   8.8053   4.5316   30.252   15.932   31.261   11.624 -0.000000 0.000000  0.81 
1 1 1    0   16    4 o  333.214   8.8466  773.541   36.756  360.000  825.192   45.461  676.048   62.458  350.242   9.6940  316.187   14.801 0.000000 0.000000  0.23 
1 1 1    0   16    5 o  371.837   7.1799  930.119   35.744  180.000  950.024   50.643  910.358   50.457  375.820   10.063  367.853   10.244 0.000000 0.000000  0.94 
1 1 1    0   16    6 o  329.745   6.9411  731.695   30.638  180.000  733.885   43.311  729.502   43.345  330.242   9.7973  329.248   9.8350 0.000000 0.000000  0.99 
1 1 1    0   16    7 o  336.543   6.9761  762.114   31.429  180.000  766.200   44.473  758.037   44.422  337.449   9.8446  335.637   9.8867 0.000000 0.000000  1.00 
1 1 1    0   16    8 o  712.417   9.7588  3412.66   93.172  180.000  3413.88  131.774  3411.44  131.757  712.545   13.799  712.290   13.803 -0.000000 0.000000  1.00 
1 1 1    0   16    9 o  428.596   9.2149  1235.85   49.923   0.0000  1240.45   86.183  1233.53   61.244  428.910   15.023  428.283   10.676 0.000000 0.000000  0.37 
1 1 1    0   16   10 o  1519.57   17.553 15572.60  357.552  180.000 15471.48  504.284 15674.82  507.038  1514.60   24.838  1524.54   24.811 0.000000 0.000000  1.00 
1 1 1    0   16   11 o  692.925   9.5675  3228.26   88.844   0.0000  3256.07  125.946  3200.72  125.344  695.901   13.505  689.948   13.556 -0.000000 0.000000  1.00 
1 1 1    0   16   12 o  1319.39   15.590 11726.15  275.700  360.000 11560.75  387.468 11895.76  392.374  1309.95   22.067  1328.82   22.028 -0.000000 0.000000  1.00 
1 1 1    0   16   13 o  396.474   9.0280  1063.39   45.178   0.0000  1044.74   77.743  1072.89   55.513  393.541   14.775  399.408   10.378 0.000000 0.000000  1.00 
1 1 1    0   16   14 o  137.440   6.5891  128.675   11.964  180.000  143.184   17.063  114.643   16.781  145.275   8.8314  129.604   9.7813 0.000000 0.000000  0.25 
1 1 1    0   16   15 o  310.578   6.9521  649.330   28.892  180.000  637.163   40.761  661.615   40.959  307.637   9.9015  313.519   9.7614 0.000000 0.000000  0.31 
1 1 1    0   16   16 o  911.913   11.576  5595.07  141.492  360.000  5575.62  199.923  5614.58  200.276  910.322   16.386  913.505   16.357 -0.000000 0.000000  1.00 
1 1 1    0   16   17 o  105.157   8.0448   71.877   10.604   0.0000  100.558   17.895   56.357   13.163  120.832   11.266   89.481   11.487 0.000000 0.000000  0.48 
1 1 1    0   16   18 f  1012.53   12.518  6899.43  169.838  180.000  6693.82  237.448  7114.82  243.024  997.061   17.768  1027.99   17.637 -0.000000 0.000000  1.00 
1 1 1    0   16   19 o  311.240   8.7104  670.038   33.970  180.000  604.524   57.693  704.805   42.028  298.884   14.469  323.596   9.7028 -0.000000 0.000000  0.47 
1 1 1    0   16   20 o  237.725   8.2459  386.205   24.697  180.000  369.973   42.032  394.764   30.520  233.493   13.525  241.957   9.4369 -0.000000 0.000000  0.72 
1 1 1    0   16   21 o  625.458   10.957  2581.97   86.627  180.000  2480.03  105.273  2795.77  152.457  607.120   12.941  643.796   17.685 0.000000 0.000000  1.00 
1 1 1    0   16   22 o  174.628   7.8374  198.770   17.492  180.000  238.072   30.046  178.619   21.514  187.074   12.090  162.181   9.9765 -0.000000 0.000000  0.55 
1 1 1    0   16   23 o   31.004   12.059   6.3306   7.5955   0.0000   0.5017   9.7166   15.489   12.179   22.472   14.375   39.537   19.367 -0.000000 0.000000  0.83 
1 1 1    0   16   24 o  249.520   6.8271  419.948   22.757  180.000  440.095   32.408  400.352   31.962  255.474   9.4872  243.565   9.8198 0.000000 0.000000  1.00 
1 1 1    0   16   25 o  382.013   9.1218  982.658   43.796  180.000  978.565   53.429  991.040   76.459  381.203   10.467  382.823   14.942 0.000000 0.000000  1.00 
1 1 1    0   16   26 o  185.758   9.7089  235.064   23.706  360.000  274.635   34.652  200.250   32.503  200.823   12.989  170.693   14.434 -0.000000 0.000000  0.95 
1 1 1    0   16   27 o  736.962   10.031  3661.97   99.069   0.0000  3672.14  140.109  3651.79  140.101  737.993   14.166  735.931   14.205 -0.000000 0.000000  0.99 
1 1 1    0   16   28 o  324.867   7.1191  711.472   30.953   0.0000  714.280   43.660  708.634   43.888  325.521   10.021  324.213   10.115 -0.000000 0.000000  1.00 
1 1 1    0   16   29 o  408.269   7.5632  1123.61   41.352  ?   1129.06   58.702  1118.24   58.262  409.251   10.711  407.287   10.682 0.000000 0.000000     ? 
1 1 1    0   16   30 o  690.897   9.6744  3222.26   89.543  ?   3340.38  128.192  3109.71  125.129  703.298   13.601  678.496   13.762 0.000000 0.000000     ? 
1 1 1    0   16   31 o  165.374   6.9389  186.157   15.243  ?   175.327   21.601  196.899   21.514  160.453   10.130  170.294   9.4862 0.000000 0.000000     ? 
1 1 1    0   16   32 o  358.848   8.8609  864.831   40.212  ?   849.429   49.217  895.760   69.744  354.639   10.367  363.056   14.373 -0.000000 0.000000     ? 
1 1 1    0   16   33 o   25.767   10.282   4.9797   5.7407  ?    9.4767   8.3331   0.9176   7.9199   30.885   15.838   20.649   13.117 -0.000000 0.000000     ? 
1 1 1    0   16   34 o  269.232   8.6705  505.762   29.314  ?   453.579   49.276  534.344   36.469  257.423   14.374  281.041   9.7007 -0.000000 0.000000     ? 
1 1 1    0   16   35 o   42.657   11.605   16.557   6.4567  ?    12.747   8.7173   21.186   9.6102   35.873   16.510   49.441   16.314 -0.000000 0.000000     ? 
1 1 1    0   16   36 o  167.127   6.8908  190.458   15.325  ?   191.944   21.871  189.025   21.480  167.759   9.7963  166.495   9.6936 0.000000 0.000000     ? 
1 1 1    0   16   37 o   26.982   11.340   5.0352   6.2895  ?    7.8686   12.655   4.1057   7.2481   30.906   18.130   23.059   13.629 0.000000 0.000000     ? 
1 1 1    0   16   38 o   25.621   10.488   5.0075   6.4265  ?    8.9051   7.1954 -10.3608   14.288   29.737   14.831   21.504   14.832 -0.000000 0.000000     ? 
1 1 1    0   16   39 f   44.060   14.746   19.489   9.7144  ?    22.055   15.440   17.807   12.498   46.313   21.921   41.806   19.729 -0.000000 0.000000     ? 
1 1 1    0   16   40 o  162.261   10.119  185.600   21.550  ?   194.430   29.854  175.993   31.141  166.774   13.552  157.748   15.031 0.000000 0.000000     ? 
1 1 1    0   16   41 o   16.366   7.9398  -5.8542   4.9669  ?    0.3196   8.6461  -8.8951   6.0680   20.828   13.416   11.904   8.4955 0.000000 0.000000     ? 
1 1 1    0   16   42 o   41.388   12.465   17.924   7.7172  ?    10.062   14.191   21.225   9.1959   33.266   19.339   49.510   15.731 0.000000 0.000000     ? 
1 1 1    0   16   43 o   66.700   10.039   50.837   10.451  ?    79.053   12.802  -5.5591   18.098  106.748   9.0926   26.653   17.902 -0.000000 0.000000     ? 
1 1 1    0   16   44 o  120.091   14.589  135.791   15.824  ?   172.411   19.444   63.975   27.229  158.164   9.2376   82.019   27.677 -0.000000 0.000000     ? 
1 1 1    0   16   45 o   18.177   8.6996  -4.4866   5.9306  ?    0.3213   9.6728  -7.3825   7.5071   21.752   14.077   14.603   10.226 0.000000 0.000000     ? 
1 1 1    0   16   46 o  139.313   8.9625  134.492   16.071  ?   118.560   20.313  161.156   26.278  128.873   11.990  149.753   13.325 0.000000 0.000000     ? 
1 1 1    0   16   47 o  107.622   9.0387   86.629   11.742  ?    63.394   16.966  107.991   16.267   91.247   15.108  123.998   9.9273 0.000000 0.000000     ? 
1 1 1    0   16   48 o   31.113   11.432   9.8140   7.0438  ?    2.1639   11.032   15.079   9.1521   24.070   15.366   38.155   16.932 0.000000 0.000000     ? 
1 1 1    0   16   49 o   12.228   6.2047  -9.4986   4.5937  ?  -19.4218   8.9505  -5.9498   5.3525   12.511   9.1157   11.945   8.4201 0.000000 0.000000     ? 
1 1 1    0   16   50 o  122.609   10.250  109.843   14.616  ?   105.667   17.312  120.209   27.276  121.341   10.836  123.877   17.402 -0.000000 0.000000     ? 
1 1 1    0   16   51 o   41.708   13.193   19.231   7.9044  ?    16.899   10.863   21.854   11.523   38.424   18.364   44.992   18.948 -0.000000 0.000000     ? 
1 1 1    0   16   52 f   58.382   15.631   35.774   11.069  ?    42.189   18.983   32.468   13.625   60.216   24.172   56.549   19.824 -0.000000 0.000000     ? 
1 1 1    0   16   53 o   22.085   10.004   1.6299   6.9876  ?   -3.9102   10.353   6.2658   9.4701   18.963   12.960   25.208   15.242 0.000000 0.000000     ? 
1 1 1    0   17    1 o  204.762   6.4998  283.378   17.706  270.000  254.637   24.848  313.027   25.237  194.078   9.5990  215.447   8.7663 0.000000 0.000000  0.99 
1 1 1    0   17    2 o  1075.70   16.097  7830.51  218.769   90.000  7716.44  377.128  7888.36  268.577  1068.79   26.343  1082.62   18.508 -0.000000 0.000000  1.00 
1 1 1    0   17    3 o  661.878   10.969  3013.26   84.100   90.000  2818.59  165.485  3081.04   97.650  646.520   19.121  677.237   10.756 -0.000000 0.000000  1.00 
1 1 1    0   17    4 o  1051.28   15.757  7456.13  209.249  270.000  7467.08  256.456  7434.34  361.927  1053.35   18.164  1049.20   25.753 0.000000 0.000000  1.00 
1 1 1    0   17    5 o   95.407   6.8210   63.015   8.4987   90.000   60.523   12.140   65.409   11.902   93.399   9.9773   97.415   9.3037 -0.000000 0.000000  1.00 
1 1 1    0   17    6 o  862.868   11.076  5007.72  128.098  270.000  5015.50  181.314  4999.97  181.001  863.537   15.666  862.198   15.663 -0.000000 0.000000  1.00 
1 1 1    0   17    7 o  720.124   11.952  3474.48  108.700  270.000  3441.40  132.858  3541.47  189.049  715.409   13.857  724.839   19.477 -0.000000 0.000000  1.00 
1 1 1    0   17    8 o  199.215   6.4914  268.074   17.248  270.000  280.911   24.488  255.434   24.299  204.008   8.9889  194.422   9.3675 0.000000 0.000000  0.08 
1 1 1    0   17    9 o  1596.30   22.575 17298.07  455.638   90.000 17415.55  559.763 17067.38  784.384  1606.74   25.989  1585.85   36.921 -0.000000 0.000000  1.00 
1 1 1    0   17   10 o  320.716   8.3921  685.165   34.130  270.000  719.012   59.035  668.174   41.828  326.371   13.539  315.061   9.9203 -0.000000 0.000000  0.67 
1 1 1    0   17   11 o  276.664   12.804  521.259   47.027   90.000  538.121   66.554  504.445   66.458  281.259   17.805  272.069   18.405 -0.000000 0.000000  0.34 
1 1 1    0   17   12 o  735.396   9.9760  3636.52   98.319   90.000  3623.43  138.809  3649.71  139.282  734.066   14.110  736.726   14.107 -0.000000 0.000000  1.00 
1 1 1    0   17   13 o  844.208   10.916  4793.60  123.510  270.000  4848.89  175.409  4739.23  173.941  849.045   15.414  839.372   15.462 0.000000 0.000000  1.00 
1 1 1    0   17   14 f  644.218   9.1739  2790.81   79.197   90.000  2813.10  112.234  2768.72  111.769  646.786   12.949  641.651   12.999 -0.000000 0.000000  1.00 
1 1 1    0   17   15 o  177.567   6.5823  213.362   15.578  270.000  215.807   22.078  210.938   21.984  178.594   9.2737  176.540   9.3438 -0.000000 0.000000  0.99 
1 1 1    0   17   16 o  533.569   10.685  1987.57   71.739   90.000  1698.08  119.284  2151.61   89.793  501.480   17.785  565.657   11.847 0.000000 0.000000  1.00 
1 1 1    0   17   17 o  842.971   13.207  4672.87  140.053   90.000  4465.83  169.181  5123.73  249.660  814.620   15.496  871.322   21.391 -0.000000 0.000000  1.00 
1 1 1    0   17   18 o  1092.73   13.335  8037.19  195.221  270.000  8369.65  280.650  7725.51  271.732  1114.65   18.784  1070.82   18.932 -0.000000 0.000000  1.00 
1 1 1    0   17   19 o  184.373   8.2358  234.353   18.967  270.000  221.015   32.383  241.318   23.401  179.827   13.605  188.919   9.2860 -0.000000 0.000000  0.79 
1 1 1    0   17   20 o  335.075   7.1361  756.010   32.006   90.000  750.713   45.223  761.325   45.303  333.893   10.119  336.258   10.065 0.000000 0.000000  0.43 
1 1 1    0   17   21 o  263.641   6.8625  468.694   24.178  270.000  448.408   34.082  489.245   34.304  257.848   9.8876  269.434   9.5191 0.000000 0.000000  0.48 
1 1 1    0   17   22 o  102.174   10.250   72.200   13.723  270.000   0.0000   0.0000   72.200   13.723  102.174   10.250  102.174   10.250 0.000000 0.000000  0.62 
1 1 1    0   17   23 o  464.383   9.6907  1447.07   56.644   90.000  1432.77   69.057  1476.47   99.025  461.329   11.175  467.437   15.835 -0.000000 0.000000  1.00 
1 1 1    0   17   24 f   51.458   11.300   22.432   6.9575   90.000   26.817   9.9291   18.202   9.7520   58.387   14.658   44.529   17.202 0.000000 0.000000  0.41 
1 1 1    0   17   25 o   73.492   12.112   56.010   10.518   90.000   78.016   13.050   15.203   17.771  106.572   9.2918   40.412   22.371 0.000000 0.000000  0.70 
1 1 1    0   17   26 o  122.667   7.2740  103.464   11.740   90.000   95.935   16.675  110.865   16.532  118.015   10.739  127.320   9.8146 0.000000 0.000000  0.49 
1 1 1    0   17   27 o  421.399   7.7138  1196.72   43.534  ?   1195.89   61.601  1197.55   61.531  421.250   10.919  421.548   10.899 0.000000 0.000000     ? 
1 1 1    0   17   28 o   21.482   9.3180   1.9683   5.2306  ?   -0.4454   7.0994   4.8340   7.7358   18.501   12.006   24.462   14.254 -0.000000 0.000000     ? 
1 1 1    0   17   29 o   68.980   10.931   35.251   8.6589  ?    30.480   10.974   43.122   14.095   62.465   15.110   75.494   15.799 -0.000000 0.000000     ? 
1 1 1    0   17   30 o   19.978   9.1147  -0.2226   5.5356  ?   -1.3199   7.1333   1.4385   8.7766   17.847   11.741   22.108   13.945 0.000000 0.000000     ? 
1 1 1    0   17   31 o  221.625   9.4718  335.596   27.920  ?   336.238   39.331  334.944   39.639  221.862   13.327  221.389   13.463 -0.000000 0.000000     ? 
1 1 1    0   17   32 o   20.103   9.0118   0.8842   5.1329  ?    0.1212   6.6067   2.0462   8.1528   18.285   11.758   21.921   13.660 0.000000 0.000000     ? 
1 1 1    0   17   33 o  284.533   8.3098  536.635   30.172  ?   507.220   37.054  594.520   51.980  273.654   10.127  295.411   13.178 0.000000 0.000000     ? 
1 1 1    0   17   34 o  206.187   8.1301  286.934   21.331  ?   279.593   26.382  300.792   36.249  202.885   9.7461  209.488   13.016 0.000000 0.000000     ? 
1 1 1    0   17   35 o   82.699   8.2777   48.938   8.6499  ?    49.918   12.360   47.997   12.110   83.566   11.681   81.832   11.732 0.000000 0.000000     ? 
1 1 1    0   17   36 o   35.181   10.642   10.952   6.1193  ?    19.275   8.8740   3.4069   8.4497   46.924   15.782   23.438   14.281 -0.000000 0.000000     ? 
1 1 1    0   17   37 o  108.498   10.342   83.737   12.707  ?    86.438   23.696   82.647   15.054  108.041   17.805  108.954   10.527 0.000000 0.000000     ? 
1 1 1    0   17   38 o  104.815   8.2567   77.796   10.930  ?    95.231   15.732   61.526   15.197  117.218   10.183   92.412   13.000 0.000000 0.000000     ? 
1 1 1    0   17   39 o  103.245   11.655   82.546   12.769  ?    69.666   22.971   88.306   15.361   93.882   20.874  112.607   10.372 -0.000000 0.000000     ? 
1 1 1    0   17   40 o  157.041   7.0939  169.812   14.777  ?   159.485   20.915  180.107   20.882  152.081   10.363  162.002   9.6897 0.000000 0.000000     ? 
1 1 1    0   17   41 o   23.739   9.7931   3.4858   5.5341  ?    8.4347   7.9837  -1.0915   7.6781   28.916   15.322   18.562   12.200 0.000000 0.000000     ? 
1 1 1    0   17   42 o   20.210   9.1642  -0.4940   5.7347  ?   -4.2051   7.7954   3.8835   8.4664   16.695   11.366   23.725   14.379 -0.000000 0.000000     ? 
1 1 1    0   17   43 o  113.810   7.7632   91.577   11.552  ?    85.632   16.588   97.176   16.096  109.823   11.554  117.798   10.372 0.000000 0.000000     ? 
1 1 1    0   17   44 o   24.367   10.459   4.0237   6.5293  ?    6.8205   7.8548  -2.2300   11.745   26.455   14.791   22.279   14.791 -0.000000 0.000000     ? 
1 1 1    0   17   45 o   15.821   7.7633  -6.0333   5.5210  ?   -6.4825   7.0688  -5.3308   8.8409   14.361   10.027   17.281   11.855 -0.000000 0.000000     ? 
1 1 1    0   17   46 o   19.039   8.7495  -0.9323   5.6376  ?    3.0198   7.3705  -6.5046   8.7518   21.514   13.216   16.565   11.470 -0.000000 0.000000     ? 
1 1 1    0   17   47 o   15.531   7.6454  -6.4075   5.5868  ?   -3.7434   6.8361 -11.7652   9.6945   15.466   10.560   15.596   11.059 -0.000000 0.000000     ? 
1 1 1    0   17   48 f   21.928   9.9073   1.6964   6.1366  ?    1.0813   7.5221   2.9204   10.611   19.730   12.632   24.126   15.266 -0.000000 0.000000     ? 
1 1 1    0   17   49 o   31.607   11.277   10.509   7.0993  ?    16.077   8.8033   0.1509   12.006   39.823   16.542   23.391   15.333 -0.000000 0.000000     ? 
1 1 1    0   17   50 o   54.005   14.294   32.872   10.181  ?    35.330   11.729   25.358   20.508   64.824   15.553   43.187   23.987 -0.000000 0.000000     ? 
1 1 1    0   17   51 o   57.667   13.419   32.048   13.012  ?    65.284   19.451   5.1263   17.505   86.483   19.182   28.851   18.770 -0.000000 0.000000     ? 
1 1 1    0   17   52 o   21.443   10.278  -2.5480   7.7850  ?    2.3205   14.259  -4.6157   9.2922   25.307   16.631   17.578   12.083 0.000000 0.000000     ? 
1 1 1    0   17   53 o   35.481   13.787   17.058   9.1438  ?    16.368   11.002   18.600   16.441   35.584   18.210   35.379   20.707 -0.000000 0.000000     ? 
1 1 1    0   18    0 o  137.419   9.1775  128.371   16.743  360.000   0.0000   0.0000  128.371   16.743  137.419   9.1775  137.419   9.1775 0.000000 0.000000  1.00 
1 1 1    0   18    1 o  179.778   7.7066  212.927   17.589   0.0000  199.166   21.547  240.414   30.452  171.499   9.4321  188.057   12.190 -0.000000 0.000000  0.75 
1 1 1    0   18    2 o  275.789   6.8831  512.882   25.073  180.000  413.182   34.662  622.293   36.311  247.447   10.486  304.132   8.9187 0.000000 0.000000  0.99 
1 1 1    0   18    3 o  1162.04   16.317  9249.33  220.556  180.000  8805.54  433.471  9404.35  256.199  1141.38   28.354  1182.69   16.157 -0.000000 0.000000  1.00 
1 1 1    0   18    4 o  195.100   7.4505  256.495   19.432   0.0000  256.495   19.432   0.0000   0.0000  195.100   7.4505  195.100   7.4505 0.000000 0.000000  0.02 
1 1 1    0   18    5 f   96.038   6.8622   63.767   8.6320  180.000   64.733   12.262   62.817   12.154   96.792   9.6657   95.283   9.7434 -0.000000 0.000000  0.93 
1 1 1    0   18    6 o  931.753   11.706  5839.79  146.189  180.000  5838.20  206.821  5841.37  206.665  931.625   16.563  931.881   16.546 -0.000000 0.000000  1.00 
1 1 1    0   18    7 o  567.173   8.5890  2162.76   65.272   0.0000  2145.72   92.196  2179.88   92.420  564.926   12.180  569.420   12.113 -0.000000 0.000000  1.00 
1 1 1    0   18    8 o  119.481   6.9208   97.777   10.900  180.000   91.270   15.342  104.411   15.489  115.305   10.098  123.656   9.4665 0.000000 0.000000  0.36 
1 1 1    0   18    9 o  275.197   6.7403  510.098   24.808  360.000  497.958   34.965  522.406   35.204  271.877   9.6154  278.516   9.4484 -0.000000 0.000000  1.00 
1 1 1    0   18   10 o  594.790   8.7675  2378.81   69.877  180.000  2366.03   98.681  2391.66   98.961  593.184   12.415  596.396   12.383 -0.000000 0.000000  1.00 
1 1 1    0   18   11 o  110.590   6.8155   83.926   9.9083  180.000   77.051   13.845   91.146   14.187  105.756   9.9633  115.424   9.3024 -0.000000 0.000000  1.00 
1 1 1    0   18   12 o  335.936   7.0828  759.574   31.848  180.000  748.141   44.937  771.113   45.144  333.383   10.070  338.490   9.9628 -0.000000 0.000000  0.34 
1 1 1    0   18   13 o  296.060   8.3916  594.797   31.393  360.000  601.928   38.712  581.101   53.649  298.984   9.6763  293.137   13.713 0.000000 0.000000  0.28 
1 1 1    0   18   14 o  539.109   8.4756  1954.78   61.218  180.000  1939.68   86.472  1969.96   86.680  537.013   12.019  541.204   11.954 0.000000 0.000000  1.00 
1 1 1    0   18   15 o  216.796   7.9500  313.822   21.841  180.000  331.919   37.632  304.629   26.820  221.189   12.782  212.403   9.4568 0.000000 0.000000  0.97 
1 1 1    0   18   16 o  809.312   13.066  4444.11  133.757   0.0000  4327.10  229.223  4504.52  164.706  800.463   21.384  818.162   15.020 0.000000 0.000000  1.00 
1 1 1    0   18   17 o  198.729   6.6430  266.908   17.615  360.000  271.912   24.967  261.949   24.856  200.608   9.3249  196.851   9.4638 0.000000 0.000000  0.16 
1 1 1    0   18   18 o  196.621   9.0704  283.682   21.409   0.0000  207.071   35.813  326.287   26.707  173.349   15.699  219.893   9.0903 -0.000000 0.000000  0.95 
1 1 1    0   18   19 o  242.236   6.8246  395.880   22.093  180.000  393.533   31.322  398.205   31.166  241.510   9.7049  242.962   9.5976 0.000000 0.000000  0.91 
1 1 1    0   18   20 o  269.919   6.9784  491.220   25.188  360.000  492.455   35.629  489.985   35.614  270.261   9.8584  269.577   9.8796 -0.000000 0.000000  0.95 
1 1 1    0   18   21 o  542.592   8.4647  1981.88   61.535  360.000  2000.97   87.310  1963.04   86.740  545.195   11.953  539.990   11.989 0.000000 0.000000  1.00 
1 1 1    0   18   22 f  126.270   8.8714  109.394   13.703  360.000  107.670   16.669  112.989   24.069  125.408   10.058  127.132   14.616 -0.000000 0.000000  0.73 
1 1 1    0   18   23 o   46.663   8.7399   18.146   6.5968   0.0000   36.450   9.4012   0.3920   9.2590   71.468   10.464   21.858   14.002 -0.000000 0.000000  0.09 
1 1 1    0   18   24 o  309.024   9.9869  647.800   41.153  180.000  676.247   57.915  618.785   58.488  316.016   13.722  302.031   14.514 0.000000 0.000000  0.95 
1 1 1    0   18   25 o   56.427   11.842   22.347   8.2194   0.0000   45.888   14.889   12.029   9.8575   78.045   16.110   34.810   17.360 -0.000000 0.000000  0.60 
1 1 1    0   18   26 o  222.392   6.7663  334.384   20.095  ?   328.446   28.447  340.298   28.391  220.393   9.6655  224.392   9.4714 0.000000 0.000000     ? 
1 1 1    0   18   27 o  296.118   6.9986  591.836   27.726  ?   589.686   39.274  593.973   39.148  295.573   9.9319  296.663   9.8630 0.000000 0.000000     ? 
1 1 1    0   18   28 o  566.598   8.6764  2167.04   65.867  ?   2182.46   93.477  2151.84   92.828  568.603   12.270  564.593   12.271 0.000000 0.000000     ? 
1 1 1    0   18   29 f  181.497   6.7333  223.485   16.287  ?   225.311   23.225  221.717   22.846  182.224   9.5625  180.770   9.4821 0.000000 0.000000     ? 
1 1 1    0   18   30 o   30.330   11.129   8.8195   6.3198  ?    12.318   8.2485   3.8467   9.8342   35.404   16.072   25.257   15.397 -0.000000 0.000000     ? 
1 1 1    0   18   31 o   95.275   7.9264   64.330   9.5928  ?    55.770   13.829   72.269   13.318   88.411   12.352  102.139   9.9375 0.000000 0.000000     ? 
1 1 1    0   18   32 o  155.193   9.5445  166.848   19.520  ?   167.259   27.838  166.451   27.378  155.347   13.600  155.038   13.395 0.000000 0.000000     ? 
1 1 1    0   18   33 o  189.189   6.8272  243.313   17.221  ?   245.829   24.513  240.862   24.197  190.158   9.6678  188.220   9.6423 0.000000 0.000000     ? 
1 1 1    0   18   34 o  310.764   7.1109  654.627   29.569  ?   650.656   41.919  658.559   41.714  309.805   10.112  311.724   10.000 0.000000 0.000000     ? 
1 1 1    0   18   35 o   73.711   9.4182   40.271   8.3897  ?    37.820   11.779   42.794   11.952   70.931   13.908   76.491   12.703 0.000000 0.000000     ? 
1 1 1    0   18   36 o  119.731   7.3591   99.300   11.612  ?    98.381   16.333  100.240   16.513  119.161   10.401  120.301   10.413 -0.000000 0.000000     ? 
1 1 1    0   18   37 o  117.446   9.1781   93.255   13.079  ?   109.306   23.754   86.272   15.668  123.674   14.892  111.218   10.733 0.000000 0.000000     ? 
1 1 1    0   18   38 o  100.538   7.7674   71.175   10.159  ?    68.298   14.300   74.108   14.436   98.317   11.221  102.759   10.743 -0.000000 0.000000     ? 
1 1 1    0   18   39 o  100.632   13.332   87.164   13.207  ?   101.928   16.063   56.358   23.202  121.248   10.035   80.017   24.703 0.000000 0.000000     ? 
1 1 1    0   18   40 o   21.498   9.3572   1.9130   5.2733  ?   -0.6722   6.9581   5.4016   8.0829   17.943   11.730   25.053   14.582 -0.000000 0.000000     ? 
1 1 1    0   18   41 o   42.339   12.285   17.388   6.8970  ?    16.861   9.8669   17.891   9.6445   41.401   17.542   43.278   17.205 0.000000 0.000000     ? 
1 1 1    0   18   42 o  134.330   8.7971  127.943   14.845  ?   126.887   24.606  128.547   18.614  132.804   14.226  135.856   10.353 -0.000000 0.000000     ? 
1 1 1    0   18   43 o  112.157   10.672   92.495   15.209  ?    87.015   21.014   98.522   22.039  108.363   15.346  115.950   14.835 -0.000000 0.000000     ? 
1 1 1    0   18   44 o  125.111   9.5389  116.211   14.608  ?   124.823   18.584  102.283   23.633  133.279   10.548  116.942   15.897 0.000000 0.000000     ? 
1 1 1    0   18   45 o   38.330   12.649   15.337   8.3515  ?    22.578   11.230   6.3757   12.492   48.221   18.416   28.438   17.345 0.000000 0.000000     ? 
1 1 1    0   18   46 o   38.205   13.286   15.596   8.2176  ?    19.193   12.085   12.502   11.207   42.419   19.444   33.992   18.112 -0.000000 0.000000     ? 
1 1 1    0   18   47 o   34.280   12.993   12.748   8.4828  ?    16.745   11.879   8.5884   12.117   38.759   19.103   29.800   17.618 0.000000 0.000000     ? 
1 1 1    0   18   48 o   25.767   12.167  -1.2654   11.119  ?    3.7939   12.676 -18.1509   23.157   26.279   16.652   25.256   17.744 -0.000000 0.000000     ? 
1 1 1    0   18   49 o   45.532   15.180   22.750   9.4562  ?    28.029   20.214   21.271   10.699   45.763   24.344   45.301   18.140 0.000000 0.000000     ? 
1 1 1    0   18   50 o   24.913   10.899   5.0804   7.1327  ?    4.8302   11.165   5.2530   9.2709   25.320   15.870   24.505   14.944 0.000000 0.000000     ? 
1 1 1    0   18   51 o   30.683   12.994   8.8496   8.9458  ?    17.852   15.919   4.6946   10.815   36.674   20.834   24.692   15.535 -0.000000 0.000000     ? 
1 1 1    0   18   52 o   20.569   9.6311  -0.2951   7.1471  ?    3.8096   9.7707  -5.0191   10.482   22.839   14.533   18.299   12.642 -0.000000 0.000000     ? 
1 1 1    0   19    1 o  123.103   6.6975  103.812   10.841   90.000   91.559   15.286  116.213   15.378  115.505   10.041  130.701   8.8655 -0.000000 0.000000  0.27 
1 1 1    0   19    2 o  523.342   8.2419  1839.07   57.701  270.000  1988.17   83.178  1700.77   80.111  543.819   11.415  502.866   11.892 -0.000000 0.000000  0.98 
1 1 1    0   19    3 o  805.764   12.841  4289.75  130.109  270.000  4139.80  157.420  4613.02  231.134  784.492   14.973  827.036   20.866 0.000000 0.000000  1.00 
1 1 1    0   19    4 o  446.623   8.8461  1340.24   52.946   90.000   0.0000   0.0000  1340.24   52.946  446.623   8.8461  446.623   8.8461 -0.000000 0.000000  1.00 
1 1 1    0   19    5 o   88.016   7.3196   54.395   8.2095  270.000   46.692   11.585   62.166   11.635   81.147   11.264   94.885   9.3507 -0.000000 0.000000  0.60 
1 1 1    0   19    6 o   69.799   11.766   43.560   8.7676  270.000   52.912   10.832   25.796   14.929   87.258   9.5458   52.341   21.510 0.000000 0.000000  0.99 
1 1 1    0   19    7 o   37.767   10.644   13.198   5.4446   90.000   9.7797   7.6038   16.795   7.7996   31.458   15.321   44.076   14.781 0.000000 0.000000  0.08 
1 1 1    0   19    8 o  319.033   6.9544  685.175   29.695  270.000  684.729   41.984  685.622   42.007  318.929   9.8355  319.138   9.8345 -0.000000 0.000000  0.99 
1 1 1    0   19    9 o  308.132   6.9175  639.264   28.524  270.000  637.244   40.343  641.283   40.337  307.642   9.7993  308.622   9.7664 0.000000 0.000000  0.73 
1 1 1    0   19   10 o  235.397   7.9263  366.686   23.694   90.000  350.017   29.028  399.963   41.015  227.756   9.5403  243.038   12.660 -0.000000 0.000000  0.17 
1 1 1    0   19   11 o  153.798   6.6160  160.521   13.530  270.000  164.340   19.197  156.752   19.072  155.652   9.2705  151.943   9.4416 0.000000 0.000000  0.91 
1 1 1    0   19   12 o  466.272   7.8410  1462.33   48.974  270.000  1478.32   69.371  1446.45   69.149  468.823   11.046  463.721   11.132 -0.000000 0.000000  1.00 
1 1 1    0   19   13 o  629.024   9.0697  2661.32   76.446   90.000  2625.01  107.646  2698.26  108.583  624.686   12.860  633.362   12.793 -0.000000 0.000000  1.00 
1 1 1    0   19   14 o  456.457   9.3952  1380.01   54.264   90.000  1475.60   94.932  1333.61   66.133  467.713   15.169  445.201   11.090 0.000000 0.000000  1.00 
1 1 1    0   19   15 o  1062.08   13.038  7603.65  185.588   90.000  7735.64  264.286  7475.25  260.674  1071.19   18.407  1052.97   18.470 0.000000 0.000000  1.00 
1 1 1    0   19   16 o  506.994   10.022  1747.39   64.247   90.000  1779.26   79.237  1686.22  109.769  514.246   11.501  499.743   16.416 0.000000 0.000000  0.36 
1 1 1    0   19   17 o  857.227   13.434  4877.29  145.175  270.000  4725.86  176.235  5196.98  256.067  837.668   15.698  876.787   21.804 0.000000 0.000000  1.00 
1 1 1    0   19   18 o  512.763   8.3026  1769.38   57.029  270.000  1734.97   80.165  1804.63   81.147  507.701   11.786  517.824   11.697 -0.000000 0.000000  0.96 
1 1 1    0   19   19 o  241.469   6.7633  393.511   21.825   90.000  399.041   30.810  387.941   30.919  243.194   9.4780  239.745   9.6507 -0.000000 0.000000  0.97 
1 1 1    0   19   20 o  345.709   7.1638  804.963   33.154  270.000  803.973   46.836  805.958   46.936  345.496   10.127  345.922   10.136 -0.000000 0.000000  0.37 
1 1 1    0   19   21 o   43.092   10.685   6.0350   7.0746   90.000  -4.3096   8.1484   37.708   14.258   17.305   11.736   68.879   17.858 -0.000000 0.000000  0.67 
1 1 1    0   19   22 o   84.110   12.839   60.492   10.808  270.000   41.227   19.607   68.902   12.954   68.405   23.693   99.814   9.8995 0.000000 0.000000  0.69 
1 1 1    0   19   23 o   55.048   11.107   19.999   7.9235  270.000   8.2511   9.4520   47.768   14.532   29.729   16.367   80.367   15.019 0.000000 0.000000  0.49 
1 1 1    0   19   24 o  344.625   9.0260  815.560   38.955  ?   840.477   47.846  766.567   67.091  353.112   10.121  336.138   14.948 0.000000 0.000000     ? 
1 1 1    0   19   25 o  351.249   7.2458  832.187   34.070  ?   838.190   48.124  826.155   48.241  352.532   10.197  349.966   10.297 -0.000000 0.000000     ? 
1 1 1    0   19   26 o  414.609   9.3572  1174.35   48.957  ?   1128.28   83.735  1198.28   60.346  407.722   15.361  421.497   10.690 0.000000 0.000000     ? 
1 1 1    0   19   27 o  218.189   6.7895  322.346   19.772  ?   313.223   28.104  331.287   27.821  215.074   9.7884  221.303   9.4115 0.000000 0.000000     ? 
1 1 1    0   19   28 o  246.260   8.4031  416.753   26.026  ?   426.858   32.129  397.469   44.384  251.242   9.5655  241.278   13.818 -0.000000 0.000000     ? 
1 1 1    0   19   29 o  167.828   8.1319  191.539   17.194  ?   196.533   29.423  188.949   21.188  168.981   13.165  166.674   9.5494 0.000000 0.000000     ? 
1 1 1    0   19   30 o   73.534   11.482   43.677   9.1752  ?    48.061   11.423   35.705   15.403   82.343   10.870   64.725   20.228 -0.000000 0.000000     ? 
1 1 1    0   19   31 o  384.887   7.4842  1002.44   38.568  ?   1020.28   54.868  985.005   54.223  388.291   10.553  381.483   10.616 0.000000 0.000000     ? 
1 1 1    0   19   32 o   56.458   12.212   27.166   7.9728  ?    27.950   10.143   25.897   12.897   59.543   14.669   53.373   19.528 0.000000 0.000000     ? 
1 1 1    0   19   33 o   44.639   11.411   18.184   6.3990  ?    15.336   9.3436   20.700   8.7817   39.720   17.092   49.558   15.124 0.000000 0.000000     ? 
1 1 1    0   19   34 o   71.873   11.976   44.362   9.3262  ?    31.137   15.528   51.825   11.665   58.125   21.483   85.620   10.593 0.000000 0.000000     ? 
1 1 1    0   19   35 o   94.367   10.299   65.680   11.256  ?    67.464   13.992   62.408   18.949   97.922   11.011   90.811   17.409 -0.000000 0.000000     ? 
1 1 1    0   19   36 o   31.134   10.075   6.7754   6.0700  ?    17.747   8.7582  -3.3654   8.4202   44.190   16.066   18.078   12.162 0.000000 0.000000     ? 
1 1 1    0   19   37 o  234.063   9.0713  393.381   25.868  ?   338.117   44.987  420.680   31.619  219.656   15.445  248.469   9.5191 0.000000 0.000000     ? 
1 1 1    0   19   38 o   19.251   9.2468  -4.0903   5.9979  ?   -0.3870   11.735  -5.3998   6.9782   23.603   15.360   14.900   10.299 -0.000000 0.000000     ? 
1 1 1    0   19   39 o   94.383   12.881   73.433   12.503  ?    81.375   15.165   56.583   22.091  107.681   10.745   81.085   23.414 0.000000 0.000000     ? 
1 1 1    0   19   40 o   82.284   8.8608   49.712   8.9991  ?    46.317   13.163   52.692   12.331   78.845   13.681   85.723   11.264 0.000000 0.000000     ? 
1 1 1    0   19   41 o   23.263   9.2276   2.4390   5.3201  ?   -6.3456   7.8730   9.8211   7.2172   15.611   10.826   30.915   14.947 0.000000 0.000000     ? 
1 1 1    0   19   42 o   31.328   11.947   9.4940   6.8405  ?    7.1879   8.6984   13.232   11.074   27.328   15.450   35.328   18.227 -0.000000 0.000000     ? 
1 1 1    0   19   43 o   13.971   6.9693  -9.3093   4.8615  ?  -14.7000   6.4098  -2.0088   7.4593   10.479   7.6443   17.464   11.655 -0.000000 0.000000     ? 
1 1 1    0   19   44 o   24.800   10.593   4.2866   6.7116  ?    7.7255   9.0591   0.1023   9.9927   27.864   15.762   21.737   14.157 0.000000 0.000000     ? 
1 1 1    0   19   45 o  117.232   7.9945   97.844   12.125  ?   116.216   17.658   81.453   16.679  128.406   10.410  106.058   12.136 0.000000 0.000000     ? 
1 1 1    0   19   46 o   27.058   10.829   3.7088   6.5448  ?    14.534   10.605  -2.9500   8.3176   36.309   18.023   17.806   12.012 0.000000 0.000000     ? 
1 1 1    0   19   47 o   46.139   19.149   26.693   21.854  ?    5.9763   36.103   38.673   27.455   38.422   25.643   53.855   28.447 -0.000000 0.000000     ? 
1 1 1    0   19   48 o   55.013   13.037   28.713   8.5206  ?    27.601   11.249   30.209   13.051   54.544   17.442   55.481   19.381 -0.000000 0.000000     ? 
1 1 1    0   19   49 o   26.023   11.720   4.8923   7.9664  ?   -1.2558   18.581   6.2770   8.8179   26.746   18.016   25.300   14.995 0.000000 0.000000     ? 
1 1 1    0   19   50 o   37.495   13.224   17.088   8.1003  ?    17.433   10.811   16.645   12.231   38.474   18.327   36.517   19.069 -0.000000 0.000000     ? 
1 1 1    0   19   51 o   21.437   10.360  -3.3071   8.3865  ?   -6.1385   10.171   2.7074   14.824   17.586   12.221   25.288   16.731 0.000000 0.000000     ? 
1 1 1    0   20    0 o  462.034   11.019  1434.96   68.200  180.000  1434.96   68.200   0.0000   0.0000  462.034   11.019  462.034   11.019 -0.000000 0.000000  1.00 
1 1 1    0   20    1 o   71.759   8.6168   37.819   7.3611  180.000   44.810   10.413   30.834   10.408   79.822   10.177   63.696   13.908 0.000000 0.000000  0.96 
1 1 1    0   20    2 o  375.597   8.9719  961.737   42.398  360.000  918.107   72.805  984.125   52.153  368.723   14.775  382.471   10.182 -0.000000 0.000000  1.00 
1 1 1    0   20    3 o  293.471   8.0613  589.198   27.135  180.000  564.800   54.274  597.329   31.333  288.900   14.082  298.042   7.8501 -0.000000 0.000000  1.00 
1 1 1    0   20    4 o  251.257   7.6971  424.818   25.885   0.0000   0.0000   0.0000  424.818   25.885  251.257   7.6971  251.257   7.6971 -0.000000 0.000000  0.92 
1 1 1    0   20    5 o  222.637   8.0054  323.680   22.492   0.0000  301.333   27.267  371.261   39.787  211.212   9.6711  234.061   12.760 0.000000 0.000000  0.94 
1 1 1    0   20    6 o   63.567   11.664   34.966   8.2457  360.000   24.997   13.939   40.331   10.227   51.831   20.698   75.302   10.762 -0.000000 0.000000  0.99 
1 1 1    0   20    7 o  447.292   7.7122  1345.78   46.207  360.000  1342.73   65.360  1348.82   65.333  446.784   10.921  447.801   10.892 -0.000000 0.000000  0.03 
1 1 1    0   20    8 o  175.997   6.5947  209.788   15.451  180.000  220.758   21.873  198.862   21.830  180.674   9.0783  171.321   9.5679 -0.000000 0.000000  1.00 
1 1 1    0   20    9 o   46.625   11.343   17.230   6.4899   0.0000   11.652   8.0094   27.895   11.074   34.514   15.828   58.736   16.253 -0.000000 0.000000  0.20 
1 1 1    0   20   10 o   17.867   7.6753  -2.6583   4.2948  180.000 -12.6965   6.3333   5.8879   5.8437   11.045   7.9991   24.689   13.102 0.000000 0.000000  0.33 
1 1 1    0   20   11 o   49.021   12.216   20.810   7.2134  180.000   23.893   11.282   18.678   9.3816   52.342   17.897   45.700   16.633 -0.000000 0.000000  0.67 
1 1 1    0   20   12 o  867.281   13.863  5152.77  152.289  180.000  4839.69  257.643  5320.88  188.801  845.721   22.750  888.841   15.848 0.000000 0.000000  1.00 
1 1 1    0   20   13 o  616.292   11.082  2586.21   86.350  180.000  2480.36  147.427  2641.49  106.538  606.035   18.174  626.549   12.689 0.000000 0.000000  0.17 
1 1 1    0   20   14 o  392.696   8.8966  1020.73   44.379   0.0000  982.112   54.289  1098.52   77.052  381.957   10.615  403.435   14.280 0.000000 0.000000  1.00 
1 1 1    0   20   15 o  892.734   13.938  5371.71  157.270  360.000  5414.19  272.329  5350.45  192.641  894.357   22.735  891.111   16.129 -0.000000 0.000000  1.00 
1 1 1    0   20   16 o  620.770   11.143  2631.56   87.509   0.0000  2500.76  148.818  2700.69  108.191  608.176   18.281  633.364   12.747 -0.000000 0.000000  0.99 
1 1 1    0   20   17 f   99.655   7.5725   69.229   9.7768   0.0000   63.509   13.951   74.751   13.706   95.246   11.345  104.064   10.033 0.000000 0.000000  0.92 
1 1 1    0   20   18 o  314.876   7.0516  668.071   29.708   0.0000  685.448   42.132  650.886   41.897  318.976   9.8689  310.776   10.075 -0.000000 0.000000  0.92 
1 1 1    0   20   19 o   79.074   8.6896   45.078   8.5039  180.000   42.016   12.128   48.039   11.927   75.897   13.079   82.251   11.445 0.000000 0.000000  0.13 
1 1 1    0   20   20 o  121.253   10.246  110.009   13.712  180.000  119.981   16.509   87.827   24.622  132.643   9.3870  109.863   18.214 -0.000000 0.000000  0.18 
1 1 1    0   20   21 o  117.637   11.025  107.909   13.575  360.000   77.097   24.235  121.996   16.387  101.474   20.023  133.800   9.2319 0.000000 0.000000  0.47 
1 1 1    0   20   22 o  294.641   6.9564  585.597   27.422  ?   581.697   38.687  589.535   38.875  293.651   9.8473  295.632   9.8284 -0.000000 0.000000     ? 
1 1 1    0   20   23 o  258.692   8.4285  450.745   27.365  ?   445.335   33.362  461.868   47.839  256.775   9.7182  260.608   13.774 0.000000 0.000000     ? 
1 1 1    0   20   24 o  217.515   6.7583  320.107   19.629  ?   324.241   27.717  315.947   27.802  218.947   9.4784  216.082   9.6362 -0.000000 0.000000     ? 
1 1 1    0   20   25 o   52.248   11.379   23.447   7.3644  ?    31.377   10.540   15.882   10.295   64.159   13.979   40.337   17.958 0.000000 0.000000     ? 
1 1 1    0   20   26 o   76.451   8.6076   42.366   8.1009  ?    45.863   11.436   38.844   11.477   80.240   11.262   72.662   13.021 -0.000000 0.000000     ? 
1 1 1    0   20   27 o  414.278   7.6070  1159.42   42.197  ?   1127.54   59.253  1192.23   60.106  408.468   10.832  420.088   10.683 -0.000000 0.000000     ? 
1 1 1    0   20   28 o  166.145   7.9675  180.800   16.834  ?   216.766   29.177  162.855   20.609  177.823   12.370  154.467   10.045 0.000000 0.000000     ? 
1 1 1    0   20   29 o  366.204   8.9485  907.834   41.408  ?   901.143   50.771  921.126   71.561  364.957   10.391  367.451   14.572 -0.000000 0.000000     ? 
1 1 1    0   20   30 o   79.731   8.9652   46.615   8.5157  ?    56.989   12.132   36.539   11.956   90.146   10.392   69.316   14.612 0.000000 0.000000     ? 
1 1 1    0   20   31 o   22.205   9.7187   2.2554   5.8428  ?   -0.8635   9.1735   4.3843   7.5788   20.714   13.516   23.696   13.969 -0.000000 0.000000     ? 
1 1 1    0   20   32 o  149.234   6.8479  152.390   13.571  ?   150.335   19.319  154.391   19.068  148.188   9.8187  150.281   9.5482 0.000000 0.000000     ? 
1 1 1    0   20   33 o   37.494   11.519   13.758   6.0096  ?    13.124   8.7358   14.328   8.2801   36.329   16.537   38.660   16.041 0.000000 0.000000     ? 
1 1 1    0   20   34 o  201.882   6.8316  277.867   18.400  ?   276.357   25.788  279.432   26.262  201.342   9.5986  202.423   9.7237 -0.000000 0.000000     ? 
1 1 1    0   20   35 o  141.091   6.9640  136.987   13.028  ?   136.648   18.636  137.312   18.219  140.870   9.9778  141.312   9.7176 0.000000 0.000000     ? 
1 1 1    0   20   36 o  119.027   9.2742   93.734   13.283  ?    83.973   15.700  118.309   24.913  109.487   10.942  128.568   14.977 -0.000000 0.000000     ? 
1 1 1    0   20   37 o   16.379   7.6682  -3.1048   4.7229  ?    1.8691   6.3678  -9.1866   7.0414   19.519   12.123   13.238   9.3935 -0.000000 0.000000     ? 
1 1 1    0   20   38 o   50.589   13.810   20.450   10.639  ?    43.393   17.292   6.4774   13.495   71.271   20.829   29.906   18.139 -0.000000 0.000000     ? 
1 1 1    0   20   39 o  110.613   7.5732   86.034   10.898  ?    96.709   15.535   75.690   15.292  117.876   9.9910  103.350   11.384 0.000000 0.000000     ? 
1 1 1    0   20   40 o   45.129   12.463   19.649   7.3019  ?    21.821   10.153   17.322   10.509   48.923   17.096   41.335   18.140 -0.000000 0.000000     ? 
1 1 1    0   20   41 o  115.669   7.5039   94.269   11.398  ?    97.350   15.906   91.017   16.342  117.846   10.241  113.493   10.971 -0.000000 0.000000     ? 
1 1 1    0   20   42 o   24.571   9.9588   3.9107   6.1648  ?   -6.1166   10.033   9.9925   7.8137   18.316   12.581   30.826   15.441 0.000000 0.000000     ? 
1 1 1    0   20   43 o   19.936   9.0018  -0.6522   5.7149  ?    4.9051   7.9746  -6.5194   8.1940   24.027   14.251   15.846   11.002 0.000000 0.000000     ? 
1 1 1    0   20   44 o   61.424   12.635   35.767   9.4532  ?    43.866   12.247   23.830   14.869   76.116   13.181   46.731   21.560 0.000000 0.000000     ? 
1 1 1    0   20   45 o   50.083   12.605   23.803   7.7182  ?    23.378   10.854   24.237   10.978   49.487   17.845   50.680   17.806 -0.000000 0.000000     ? 
1 1 1    0   20   46 o   48.606   12.105   23.232   7.7518  ?    15.991   11.409   29.440   10.565   37.882   18.712   59.329   15.362 0.000000 0.000000     ? 
1 1 1    0   20   47 o   46.915   13.389   22.853   8.2832  ?    26.722   12.276   19.618   11.223   51.557   19.118   42.272   18.750 0.000000 0.000000     ? 
1 1 1    0   20   48 o   26.871   11.265   7.2125   6.9785  ?    8.2597   10.623   6.4175   9.2557   28.076   16.544   25.667   15.293 0.000000 0.000000     ? 
1 1 1    0   20   49 o   82.620   14.150   63.139   12.289  ?    59.885   22.522   64.518   14.665   73.778   25.318   91.461   12.643 0.000000 0.000000     ? 
1 1 1    0   20   50 o   63.634   13.072   39.093   9.7463  ?    42.623   13.288   34.982   14.339   69.857   16.313   57.412   20.429 -0.000000 0.000000     ? 
1 1 1    0   21    1 o  390.766   7.3695  1027.06   38.515   90.000  1099.18   55.128  958.281   53.833  404.220   10.182  377.312   10.656 -0.000000 0.000000  0.85 
1 1 1    0   21    2 o  132.911   9.1696  105.423   13.173   90.000   52.765   15.867  222.227   23.631   84.678   15.507  181.145   9.7914 0.000000 0.000000  0.68 
1 1 1    0   21    3 o  378.512   7.3024  963.694   36.968   90.000  901.224   51.652  1029.30   52.933  365.886   10.545  391.138   10.105 0.000000 0.000000  0.59 
1 1 1    0   21    4 o  947.221   13.691  6034.75  173.859   90.000  6034.75  173.859   0.0000   0.0000  947.221   13.691  947.221   13.691 0.000000 0.000000  1.00 
1 1 1    0   21    5 o  330.020   8.6603  776.797   32.300   90.000  818.784   37.475  655.469   63.703  348.996   8.0151  311.044   15.354 0.000000 0.000000  0.78 
1 1 1    0   21    6 o   89.603   7.5688   56.359   8.6622  270.000   49.320   12.186   63.548   12.316   83.400   11.520   95.805   9.8204 -0.000000 0.000000  0.88 
1 1 1    0   21    7 o  225.169   6.6534  342.257   20.010   90.000  350.846   28.291  333.660   28.305  228.030   9.2848  222.309   9.5323 0.000000 0.000000  0.12 
1 1 1    0   21    8 o   18.008   6.7449  -4.0495   3.4742  270.000   7.5186   4.6886 -18.1347   5.1736   27.997   12.113   8.0194   5.9369 -0.000000 0.000000  0.37 
1 1 1    0   21    9 o   85.786   7.9525   52.242   8.5989   90.000   57.430   11.974   46.718   12.357   90.820   10.155   80.752   12.241 -0.000000 0.000000  0.12 
1 1 1    0   21   10 o  199.530   67.260  442.389  213.999  270.000  329.473  370.184  499.065  262.262  175.285  100.115  223.774   89.849 -0.000000 0.000000  0.94 
1 1 1    0   21   11 o   88.884   9.8570   56.777   10.191   90.000   57.039   17.405   56.641   12.572   87.839   16.466   89.930   10.840 0.000000 0.000000  0.45 
1 1 1    0   21   12 o  470.899   11.116  1497.79   70.035   90.000  1496.36   98.926  1499.23   99.163  470.674   15.710  471.123   15.732 -0.000000 0.000000  1.00 
1 1 1    0   21   13 o  574.333   8.6601  2220.76   66.644   90.000  2212.63   94.173  2228.91   94.326  573.278   12.260  575.389   12.235 0.000000 0.000000  1.00 
1 1 1    0   21   14 o  353.561   9.0393  866.042   40.171  270.000  914.976   49.885  775.778   67.752  368.636   10.106  338.487   14.990 0.000000 0.000000  0.29 
1 1 1    0   21   15 o  379.768   8.7672  940.019   42.378  270.000  1077.87   74.176  873.219   51.635  399.525   13.880  360.010   10.715 -0.000000 0.000000  1.00 
1 1 1    0   21   16 o  384.979   7.4715  998.301   38.514  270.000  999.317   54.336  997.275   54.600  385.181   10.535  384.776   10.598 -0.000000 0.000000  0.99 
1 1 1    0   21   17 o  238.983   6.7586  385.525   21.581   90.000  397.097   30.739  374.277   30.306  242.548   9.4814  235.417   9.6343 0.000000 0.000000  0.38 
1 1 1    0   21   18 o  471.608   7.9653  1498.37   50.321   90.000  1504.35   71.168  1492.39   71.160  472.555   11.243  470.661   11.287 -0.000000 0.000000  1.00 
1 1 1    0   21   19 o  444.711   10.961  1332.52   65.290  ?    0.0000   0.0000  1332.52   65.290  444.711   10.961  444.711   10.961 0.000000 0.000000     ? 
1 1 1    0   21   20 o   17.077   8.4287  -5.7410   5.5139  ?   -5.2635   6.2408  -7.4400   11.772   13.956   9.6685   20.199   13.809 -0.000000 0.000000     ? 
1 1 1    0   21   21 o  402.309   7.5127  1091.49   40.476  ?   1091.61   57.239  1091.38   57.244  402.331   10.624  402.287   10.626 0.000000 0.000000     ? 
1 1 1    0   21   22 o  130.364   8.7647  116.536   14.052  ?   120.646   24.588  114.543   17.125  131.397   14.390  129.332   10.010 -0.000000 0.000000     ? 
1 1 1    0   21   23 o  272.596   8.7640  517.236   29.687  ?   466.688   51.043  543.076   36.494  261.582   14.653  283.610   9.6186 -0.000000 0.000000     ? 
1 1 1    0   21   24 o   90.131   7.8724   57.184   9.1249  ?    58.192   12.926   56.183   12.883   91.000   11.020   89.262   11.245 0.000000 0.000000     ? 
1 1 1    0   21   25 o  216.000   6.7958  316.076   19.595  ?   325.437   27.860  306.911   27.567  219.205   9.5164  212.796   9.7041 0.000000 0.000000     ? 
1 1 1    0   21   26 f   26.865   10.180   6.7164   5.2152  ?    4.0629   7.4654   9.2456   7.2885   23.279   13.798   30.451   14.971 0.000000 0.000000     ? 
1 1 1    0   21   27 o   14.029   6.8004  -3.8441   4.0762  ?   -3.8335   6.0455  -3.8529   5.5196   14.464   9.8901   13.594   9.3363 -0.000000 0.000000     ? 
1 1 1    0   21   28 o  198.109   8.6308  278.542   21.143  ?   238.988   35.683  299.940   26.246  185.922   14.512  210.295   9.3468 0.000000 0.000000     ? 
1 1 1    0   21   29 o  100.252   7.7619   70.422   10.106  ?    73.089   14.119   67.620   14.473  102.433   10.531   98.071   11.405 -0.000000 0.000000     ? 
1 1 1    0   21   30 o   27.949   10.745   7.4187   5.9204  ?    3.7099   9.6155   9.6831   7.5134   24.833   15.179   31.065   15.212 -0.000000 0.000000     ? 
1 1 1    0   21   31 o  111.025   7.2509   85.759   10.537  ?    78.330   15.005   92.989   14.801  105.940   10.818  116.110   9.6576 0.000000 0.000000     ? 
1 1 1    0   21   32 o   19.829   8.6864   0.5397   4.8976  ?   -3.9786   6.9022   5.1214   6.9505   15.635   10.659   24.022   13.719 -0.000000 0.000000     ? 
1 1 1    0   21   33 o  147.845   8.4268  150.512   15.637  ?   147.944   19.284  155.442   26.721  146.754   9.9003  148.936   13.639 -0.000000 0.000000     ? 
1 1 1    0   21   34 o   37.440   11.462   13.766   6.2670  ?    9.7792   8.9952   17.526   8.7362   31.118   16.325   43.762   16.094 0.000000 0.000000     ? 
1 1 1    0   21   35 o   81.475   8.5300   48.101   8.6814  ?    44.290   12.132   52.100   12.428   77.684   12.650   85.265   11.446 -0.000000 0.000000     ? 
1 1 1    0   21   36 o   26.137   10.077   5.2376   6.3508  ?  -12.4980   12.734   11.109   7.3270   18.978   13.295   33.297   15.146 0.000000 0.000000     ? 
1 1 1    0   21   37 o   60.861   10.955   30.246   7.7815  ?    22.740   10.807   38.329   11.214   50.045   17.704   71.677   12.909 -0.000000 0.000000     ? 
1 1 1    0   21   38 o   40.842   12.094   17.518   8.2256  ?    24.143   10.079   4.3036   14.234   53.019   16.219   28.665   17.945 0.000000 0.000000     ? 
1 1 1    0   21   39 o   57.679   11.069   28.562   7.6286  ?    37.821   10.810   19.377   10.767   71.088   12.490   44.270   18.279 -0.000000 0.000000     ? 
1 1 1    0   21   40 o   24.422   10.109   4.2498   5.8798  ?   -0.1620   8.3673   8.5536   8.2643   19.952   12.979   28.892   15.502 0.000000 0.000000     ? 
1 1 1    0   21   41 o   20.482   9.3569   0.0605   6.1757  ?    3.1249   7.8986  -4.7593   9.9059   22.146   13.641   18.818   12.812 -0.000000 0.000000     ? 
1 1 1    0   21   42 o   22.096   9.7836   1.8839   6.2843  ?   -3.9262   10.197   5.4423   7.9799   19.554   13.223   24.638   14.423 0.000000 0.000000     ? 
1 1 1    0   21   43 f   33.932   11.304   7.6953   7.0951  ?    22.920   11.391  -1.9554   9.0691   48.475   18.557   19.388   12.912 -0.000000 0.000000     ? 
1 1 1    0   21   44 o   22.417   9.6041   2.4312   5.8284  ?   -3.6119   8.5741   7.6223   7.9467   17.731   12.028   27.104   14.976 0.000000 0.000000     ? 
1 1 1    0   21   45 o   52.920   10.942   25.325   7.6968  ?    12.680   10.539   39.777   11.267   33.800   17.687   72.041   12.888 -0.000000 0.000000     ? 
1 1 1    0   21   46 o   30.562   10.894   7.4917   6.7579  ?   -1.9596   9.2037   18.549   9.9548   19.159   12.837   41.964   17.605 -0.000000 0.000000     ? 
1 1 1    0   21   47 o   33.196   10.557   9.7643   7.0224  ?    21.522   9.5445  -4.1127   10.369   47.265   16.602   19.127   13.045 -0.000000 0.000000     ? 
1 1 1    0   21   48 o   20.926   9.5108   0.3185   6.5712  ?   -7.1151   9.9796   6.0084   8.7312   17.190   11.982   24.662   14.773 0.000000 0.000000     ? 
1 1 1    0   21   49 o   35.398   14.083   11.632   8.7870  ?    30.007   18.520   6.2938   9.9820   45.577   23.557   25.219   15.439 0.000000 0.000000     ? 
1 1 1    0   22    0 o  1260.72   21.083 10699.40  356.282  180.000   0.0000   0.0000 10699.40  356.282  1260.72   21.083  1260.72   21.083 0.000000 0.000000  1.00 
1 1 1    0   22    1 o  515.497   9.8823  1751.48   64.398  180.000  1908.10  113.398  1676.93   78.237  531.805   15.930  499.189   11.699 0.000000 0.000000  0.17 
1 1 1    0   22    2 o  276.866   6.9298  516.865   25.413  180.000  427.695   35.187  614.096   36.743  251.703   10.464  302.028   9.0886 0.000000 0.000000  1.00 
1 1 1    0   22    3 o  112.849   7.1287   87.879   10.530  360.000   96.854   14.826   78.742   14.958  118.999   9.4245  106.700   10.698 0.000000 0.000000  0.78 
1 1 1    0   22    4 o  511.936   9.4407  1761.56   64.776  180.000   0.0000   0.0000  1761.56   64.776  511.936   9.4407  511.936   9.4407 -0.000000 0.000000  1.00 
1 1 1    0   22    5 o   59.537   12.122   31.696   7.5348  360.000   33.929   8.5950   24.284   15.661   69.064   9.8604   50.010   22.148 0.000000 0.000000  1.00 
1 1 1    0   22    6 o  486.380   10.070  1629.46   61.487  360.000  1700.24   75.863  1493.95  104.971  502.651   11.265  470.109   16.695 0.000000 0.000000  1.00 
1 1 1    0   22    7 o  246.244   6.7239  409.079   22.132  180.000  413.115   31.255  405.020   31.343  247.477   9.4471  245.011   9.5705 0.000000 0.000000  0.19 
1 1 1    0   22    8 o   23.615   9.7494   1.4203   5.4127  180.000  -3.5134   6.8534   9.5998   8.8243   15.946   10.799   31.284   16.235 -0.000000 0.000000  0.71 
1 1 1    0   22    9 o  334.419   8.7943  768.891   36.973  180.000  713.211   62.970  798.187   45.676  324.562   14.531  344.276   9.9099 0.000000 0.000000  1.00 
1 1 1    0   22   10 o  182.947   8.4877  234.997   19.169   0.0000  207.357   32.699  249.469   23.660  173.823   14.245  192.070   9.2328 0.000000 0.000000  0.89 
1 1 1    0   22   11 o  724.289   9.9053  3532.94   96.131  360.000  3443.46  134.812  3625.50  137.115  714.936   14.071  733.642   13.945 -0.000000 0.000000  1.00 
1 1 1    0   22   12 o  431.786   7.6648  1254.88   44.288  180.000  1183.31   61.973  1329.58   63.314  419.153   11.040  444.420   10.635 -0.000000 0.000000  0.01 
1 1 1    0   22   13 o  108.324   8.9947   82.547   11.923   0.0000   83.569   14.874   80.711   19.944  110.099   10.278  106.550   14.764 0.000000 0.000000  0.99 
1 1 1    0   22   14 o  135.006   8.9291  131.208   14.569   0.0000  142.871   18.137  109.998   24.459  144.908   9.4228  125.104   15.170 0.000000 0.000000  0.16 
1 1 1    0   22   15 o  102.495   7.6304   73.083   10.176   0.0000   69.543   14.597   76.430   14.193   99.838   11.270  105.152   10.289 0.000000 0.000000  0.95 
1 1 1    0   22   16 o  327.926   7.1027  724.839   31.172  ?   711.749   43.843  738.220   44.328  324.918   10.082  330.934   10.007 -0.000000 0.000000     ? 
1 1 1    0   22   17 o   34.723   11.755   11.915   6.2767  ?    11.561   8.4897   12.342   9.3216   34.179   16.246   35.267   16.994 -0.000000 0.000000     ? 
1 1 1    0   22   18 o  380.207   9.0602  966.703   43.284  ?   1008.90   76.223  946.621   52.585  385.766   14.780  374.648   10.483 0.000000 0.000000     ? 
1 1 1    0   22   19 o  212.885   8.6038  314.834   22.483  ?   290.951   39.548  326.238   27.328  206.106   14.469  219.664   9.3134 0.000000 0.000000     ? 
1 1 1    0   22   20 o   78.696   8.2534   44.503   8.0842  ?    40.936   11.543   47.936   11.326   75.029   12.518   82.363   10.760 0.000000 0.000000     ? 
1 1 1    0   22   21 o  386.439   9.0431  987.233   44.045  ?   943.353   53.387  1080.75   77.940  373.808   10.668  399.069   14.605 0.000000 0.000000     ? 
1 1 1    0   22   22 o  316.244   8.7583  678.772   34.711  ?   676.473   60.596  679.895   42.347  315.231   14.400  317.258   9.9737 -0.000000 0.000000     ? 
1 1 1    0   22   23 o  388.928   7.4410  1021.94   38.749  ?   1041.85   55.044  1002.37   54.559  392.707   10.467  385.148   10.579 0.000000 0.000000     ? 
1 1 1    0   22   24 o  202.964   6.7444  279.308   18.264  ?   287.257   26.007  271.572   25.656  205.849   9.4649  200.079   9.6106 0.000000 0.000000     ? 
1 1 1    0   22   25 o   55.465   11.071   25.332   7.2346  ?    19.918   9.9829   31.320   10.499   46.929   17.185   64.000   13.962 -0.000000 0.000000     ? 
1 1 1    0   22   26 o  416.072   7.6755  1171.81   42.769  ?   1172.69   60.574  1170.95   60.396  416.222   10.867  415.921   10.843 0.000000 0.000000     ? 
1 1 1    0   22   27 o  208.764   8.2268  297.254   21.648  ?   296.454   26.648  298.806   37.122  208.960   9.5532  208.569   13.396 -0.000000 0.000000     ? 
1 1 1    0   22   28 o  265.081   6.9037  476.540   24.468  ?   486.344   34.777  466.929   34.432  267.808   9.7104  262.355   9.8160 0.000000 0.000000     ? 
1 1 1    0   22   29 o   22.502   9.8739   0.6784   5.8613  ?   -2.8732   7.3587   6.8421   9.6942   17.005   11.419   27.998   16.111 0.000000 0.000000     ? 
1 1 1    0   22   30 o  110.043   7.3371   84.166   10.608  ?    84.747   15.104   83.601   14.901  110.414   10.412  109.673   10.341 0.000000 0.000000     ? 
1 1 1    0   22   31 o   11.684   5.8654  -7.3670   3.7592  ?   -4.2753   5.5923  -9.9159   5.0776   13.418   9.2613   9.9502   7.2001 -0.000000 0.000000     ? 
1 1 1    0   22   32 o   19.842   8.7056  -0.1872   4.9470  ?    5.7293   7.3248  -5.1491   6.7080   25.029   14.167   14.654   10.122 0.000000 0.000000     ? 
1 1 1    0   22   33 o  103.551   9.8651   79.410   11.904  ?    84.191   14.817   70.710   19.990  109.921   10.255   97.181   16.856 -0.000000 0.000000     ? 
1 1 1    0   22   34 o   78.159   8.8441   44.984   8.4350  ?    50.437   11.904   39.485   11.953   83.933   11.119   72.384   13.757 -0.000000 0.000000     ? 
1 1 1    0   22   35 o   79.552   11.951   47.384   10.249  ?    44.925   12.149   53.454   19.088   78.225   12.546   80.878   20.344 -0.000000 0.000000     ? 
1 1 1    0   22   36 o   27.558   10.930   7.1223   6.2166  ?    4.7151   9.4120   8.9851   8.2796   25.353   15.262   29.763   15.649 0.000000 0.000000     ? 
1 1 1    0   22   37 o  138.128   9.4036  136.814   15.813  ?   139.099   19.362  132.237   27.404  141.467   10.331  134.789   15.716 0.000000 0.000000     ? 
1 1 1    0   22   38 o   53.326   13.552   27.813   8.9376  ?    23.022   16.464   29.814   10.642   45.909   22.512   60.743   15.094 -0.000000 0.000000     ? 
1 1 1    0   22   39 o  111.729   7.6461   88.346   11.211  ?    88.187   15.743   88.508   15.969  111.665   10.739  111.794   10.887 -0.000000 0.000000     ? 
1 1 1    0   22   40 o   26.922   10.872   6.2970   6.8211  ?   -1.4897   11.351   10.698   8.5337   22.112   14.634   31.732   16.082 0.000000 0.000000     ? 
1 1 1    0   22   41 o   39.026   12.960   15.987   7.4787  ?    16.864   12.239   15.464   9.4476   39.320   19.388   38.732   17.203 0.000000 0.000000     ? 
1 1 1    0   22   42 o   59.182   12.553   29.616   8.6935  ?    22.728   11.084   40.625   14.013   48.420   18.239   69.944   17.253 0.000000 0.000000     ? 
1 1 1    0   22   43 o   29.772   10.719   7.0144   6.4344  ?   -1.3272   8.7952   16.620   9.4379   19.367   12.838   40.178   17.168 -0.000000 0.000000     ? 
1 1 1    0   22   44 o   21.373   8.9193  -5.2643   5.5422  ?  -18.1613   7.4230   10.981   8.3311   10.936   8.0049   31.810   15.942 -0.000000 0.000000     ? 
1 1 1    0   22   45 o   25.774   10.848   6.3899   6.5545  ?    6.9728   9.6859   5.8974   8.9025   26.516   15.716   25.031   14.956 0.000000 0.000000     ? 
1 1 1    0   22   46 o   33.285   12.517   10.120   7.8893  ?    21.918   13.100   3.4067   9.8824   43.221   20.222   23.348   14.757 0.000000 0.000000     ? 
1 1 1    0   22   47 f   29.267   12.169   9.1020   7.5858  ?    12.553   13.567   7.5323   9.1498   32.106   18.801   26.427   15.457 0.000000 0.000000     ? 
1 1 1    0   22   48 o   19.952   9.4892  -1.6482   7.3266  ?    2.5320   8.5497 -13.2047   14.216   21.086   13.487   18.819   13.353 -0.000000 0.000000     ? 
1 1 1    0   23    1 o  334.671   8.5015  736.886   36.065   90.000  814.681   63.167  699.263   43.929  347.201   13.611  322.141   10.190 -0.000000 0.000000  1.00 
1 1 1    0   23    2 o  638.404   9.2298  2730.96   78.602   90.000  3123.44  115.296  2390.14  107.439  681.184   12.629  595.624   13.464 0.000000 0.000000  1.00 
1 1 1    0   23    3 o  250.769   6.7666  424.495   22.657  270.000  448.991   32.098  400.170   31.986  258.056   9.3009  243.482   9.8305 0.000000 0.000000  0.25 
1 1 1    0   23    4 o  954.556   11.982  6140.18  153.212   90.000  6434.79  220.482  5865.08  213.058  976.730   16.841  932.382   17.049 -0.000000 0.000000  1.00 
1 1 1    0   23    5 o  283.495   7.9676  537.564   25.993  270.000  552.935   52.669  532.615   29.885  285.667   13.819  281.322   7.9344 -0.000000 0.000000  1.00 
1 1 1    0   23    6 o  108.943   9.7083   89.149   10.659   90.000   94.046   12.243   73.816   21.662  117.577   7.8436  100.309   17.762 0.000000 0.000000  0.43 
1 1 1    0   23    7 o  363.866   9.0946  917.419   41.532  270.000  967.946   51.470  823.128   70.312  379.129   10.138  348.604   15.102 -0.000000 0.000000  0.16 
1 1 1    0   23    8 o  793.086   12.907  4271.71  129.441   90.000  4198.74  222.405  4309.09  159.178  786.818   21.108  799.355   14.858 0.000000 0.000000  1.00 
1 1 1    0   23    9 o  680.785   11.663  3133.42  100.402   90.000  3126.87  173.172  3136.74  123.228  679.396   19.037  682.173   13.479 0.000000 0.000000  0.99 
1 1 1    0   23   10 o   62.257   10.230   29.874   7.4241  270.000   31.403   10.771   28.489   10.247   64.037   14.365   60.478   14.569 0.000000 0.000000  0.99 
1 1 1    0   23   11 o  248.368   8.1211  409.882   25.634  270.000  442.363   44.224  393.447   31.458  255.367   12.988  241.368   9.7531 -0.000000 0.000000  0.00 
1 1 1    0   23   12 o  268.748   8.2173  482.538   28.030  ?   507.936   48.286  469.629   34.423  273.702   13.223  263.794   9.7592 -0.000000 0.000000     ? 
1 1 1    0   23   13 o   87.413   8.0006   53.883   8.9245  ?    57.618   12.797   50.347   12.452   90.637   10.951   84.189   11.667 0.000000 0.000000     ? 
1 1 1    0   23   14 o   72.091   8.9368   38.035   7.8472  ?    38.243   11.114   37.829   11.081   72.318   12.605   71.864   12.672 0.000000 0.000000     ? 
1 1 1    0   23   15 o  232.612   8.4634  377.265   24.612  ?   399.046   30.545  336.943   41.559  243.061   9.4011  222.164   14.076 0.000000 0.000000     ? 
1 1 1    0   23   16 o   26.989   11.400   5.0364   6.4686  ?    4.6720   7.4486   6.1543   13.047   24.021   13.991   29.957   18.002 -0.000000 0.000000     ? 
1 1 1    0   23   17 o  219.125   8.4217  323.326   22.889  ?   318.071   27.636  334.805   40.847  216.819   9.5448  221.431   13.878 -0.000000 0.000000     ? 
1 1 1    0   23   18 o  261.620   8.4632  459.412   27.688  ?   478.141   48.934  450.592   33.581  265.023   13.852  258.217   9.7270 0.000000 0.000000     ? 
1 1 1    0   23   19 o  274.603   6.8831  509.536   25.280  ?   510.732   35.832  508.350   35.670  274.922   9.7449  274.283   9.7234 0.000000 0.000000     ? 
1 1 1    0   23   20 o  223.055   8.3176  333.524   23.311  ?   323.855   28.388  353.544   40.849  218.633   9.7241  227.476   13.497 0.000000 0.000000     ? 
1 1 1    0   23   21 o  299.583   8.6630  605.638   32.569  ?   598.731   39.670  619.922   57.048  297.579   9.9640  301.587   14.174 0.000000 0.000000     ? 
1 1 1    0   23   22 o   74.093   8.7461   40.209   7.8693  ?    35.922   11.224   44.354   11.036   69.308   13.557   78.878   11.054 0.000000 0.000000     ? 
1 1 1    0   23   23 o   64.465   9.8623   31.777   7.4658  ?    29.752   10.578   33.786   10.539   61.715   14.727   67.216   13.121 0.000000 0.000000     ? 
1 1 1    0   23   24 o  174.276   6.8162  206.717   15.821  ?   207.045   22.462  206.393   22.289  174.407   9.6700  174.146   9.6091 0.000000 0.000000     ? 
1 1 1    0   23   25 o  264.899   6.8949  475.435   24.410  ?   496.731   34.808  454.828   34.241  270.797   9.6108  259.001   9.8891 0.000000 0.000000     ? 
1 1 1    0   23   26 o  116.518   8.6539   94.711   12.585  ?    93.963   15.737   96.039   20.961  116.589   10.245  116.446   13.950 -0.000000 0.000000     ? 
1 1 1    0   23   27 o  153.000   6.8698  160.022   13.962  ?   154.086   19.534  166.224   19.965  150.040   9.8022  155.961   9.6279 -0.000000 0.000000     ? 
1 1 1    0   23   28 o  133.214   9.2410  130.827   14.632  ?   144.997   18.225  105.131   24.541  145.530   9.4274  120.897   15.897 0.000000 0.000000     ? 
1 1 1    0   23   29 o  204.488   8.4285  293.918   21.557  ?   308.540   26.777  266.988   36.339  212.885   9.4196  196.092   13.980 0.000000 0.000000     ? 
1 1 1    0   23   30 o  120.102   7.2235  100.160   11.411  ?    93.634   16.259  106.494   16.019  115.987   10.658  124.217   9.7529 0.000000 0.000000     ? 
1 1 1    0   23   31 o   97.194   8.0126   67.106   9.9246  ?    57.095   13.917   77.464   14.157   89.055   12.325  105.334   10.242 0.000000 0.000000     ? 
1 1 1    0   23   32 o   73.005   9.7065   40.073   8.5115  ?    38.530   12.073   41.598   12.001   71.179   14.256   74.831   13.177 0.000000 0.000000     ? 
1 1 1    0   23   33 o   45.049   11.809   18.838   6.7081  ?    16.446   9.5281   21.188   9.4457   40.991   17.226   49.108   16.157 0.000000 0.000000     ? 
1 1 1    0   23   34 o   26.163   9.8163   4.5500   5.5992  ?   -3.2652   7.9851   12.110   7.8536   17.519   11.803   34.808   15.688 0.000000 0.000000     ? 
1 1 1    0   23   35 o   31.698   11.151   9.8885   7.4353  ?  -10.6140   15.572   15.943   8.4622   22.405   15.461   40.992   16.072 0.000000 0.000000     ? 
1 1 1    0   23   36 o   33.510   11.421   11.303   7.2152  ?    0.8075   11.892   17.417   9.0766   24.277   15.673   42.742   16.617 0.000000 0.000000     ? 
1 1 1    0   23   37 o   90.844   11.332   61.499   11.465  ?    59.475   13.763   66.089   20.722   90.656   11.884   91.032   19.298 0.000000 0.000000     ? 
1 1 1    0   23   38 o   26.097   10.005   4.0436   6.0406  ?   -5.3022   8.7051   12.723   8.3889   17.133   11.756   35.061   16.193 -0.000000 0.000000     ? 
1 1 1    0   23   39 o   50.033   12.363   23.236   7.5109  ?    22.820   10.708   23.639   10.538   49.256   17.709   50.810   17.256 0.000000 0.000000     ? 
1 1 1    0   23   40 o   78.950   12.331   52.301   10.699  ?    43.666   17.568   57.391   13.490   69.325   21.562   88.574   11.970 0.000000 0.000000     ? 
1 1 1    0   23   41 o   44.050   12.364   19.105   7.1338  ?    22.692   10.523   16.055   9.7045   48.956   17.536   39.145   17.436 0.000000 0.000000     ? 
1 1 1    0   23   42 f   25.624   10.850   4.5702   7.2651  ?    9.7803   9.4009  -3.1555   11.448   30.164   16.422   21.084   14.184 0.000000 0.000000     ? 
1 1 1    0   23   43 o   83.347   9.0718   52.539   9.3968  ?    51.884   13.674   53.125   12.935   82.392   13.450   84.302   12.178 0.000000 0.000000     ? 
1 1 1    0   23   44 f   52.577   12.563   26.490   7.9266  ?    26.842   10.887   26.092   11.563   53.739   17.144   51.416   18.367 -0.000000 0.000000     ? 
1 1 1    0   23   45 o   26.909   10.249   3.1743   6.4209  ?    16.163   9.5714  -7.4537   8.6582   38.148   17.313   15.669   10.975 0.000000 0.000000     ? 
1 1 1    0   23   46 o   17.735   8.4712  -2.7768   5.9793  ?    0.1519   8.1688  -6.1570   8.7759   19.185   12.601   16.286   11.326 -0.000000 0.000000     ? 
1 1 1    0   23   47 o   23.978   10.572   5.1247   6.8887  ?    6.0498   10.186   4.3451   9.3516   24.915   15.411   23.041   14.476 -0.000000 0.000000     ? 
1 1 1    0   24    0 o  248.615   9.5525  416.775   31.747  180.000   0.0000   0.0000  416.775   31.747  248.615   9.5525  248.615   9.5525 0.000000 0.000000  1.00 
1 1 1    0   24    1 o  273.995   6.9273  507.287   25.197  360.000  431.935   35.146  586.980   36.144  252.842   10.403  295.147   9.1500 -0.000000 0.000000  0.51 
1 1 1    0   24    2 o  758.736   10.191  3882.65  103.628  180.000  3916.90  147.050  3848.86  146.058  762.068   14.398  755.405   14.427 -0.000000 0.000000  1.00 
1 1 1    0   24    3 o  378.023   9.0773  979.487   43.247  360.000  921.358   73.677  1010.04   53.418  368.833   14.949  387.212   10.302 0.000000 0.000000  1.00 
1 1 1    0   24    4 o  325.688   7.0971  715.348   30.809  180.000  801.324   44.135  633.639   43.026  344.915   9.5566  306.462   10.495 0.000000 0.000000  0.94 
1 1 1    0   24    5 o  195.635   9.6349  260.621   24.799  180.000  305.958   36.205  220.551   34.037  212.041   12.838  179.229   14.371 -0.000000 0.000000  0.46 
1 1 1    0   24    6 o  322.129   8.4123  668.006   34.171  ?   799.922   61.371  608.733   41.138  343.872   13.352  300.386   10.237 -0.000000 0.000000     ? 
1 1 1    0   24    7 o  383.222   9.0421  988.645   43.536  ?   1002.31   76.154  982.011   53.063  384.712   14.808  381.731   10.381 -0.000000 0.000000     ? 
1 1 1    0   24    8 o  367.147   7.3134  908.671   35.948  ?   922.747   50.928  894.694   50.748  369.999   10.280  364.296   10.405 0.000000 0.000000     ? 
1 1 1    0   24    9 o  119.309   7.1933   98.424   11.213  ?   110.794   15.735   85.660   15.983  127.368   9.3254  111.251   10.955 0.000000 0.000000     ? 
1 1 1    0   24   10 o  134.626   8.3278  123.716   14.040  ?   128.276   24.005  121.345   17.309  135.994   13.463  133.258   9.8058 -0.000000 0.000000     ? 
1 1 1    0   24   11 o   86.608   9.7009   52.745   10.079  ?    59.744   16.873   48.862   12.568   90.552   15.173   82.664   12.092 -0.000000 0.000000     ? 
1 1 1    0   24   12 o   33.943   12.294   11.442   7.1179  ?    12.728   8.8214   9.0437   12.050   35.945   16.605   31.942   18.134 -0.000000 0.000000     ? 
1 1 1    0   24   13 o  508.697   8.1966  1745.98   55.861  ?   1742.26   78.986  1749.70   79.012  508.151   11.602  509.243   11.581 -0.000000 0.000000     ? 
1 1 1    0   24   14 o  201.345   8.2737  270.170   20.836  ?   259.682   25.240  292.607   36.918  195.747   9.6670  206.943   13.430 -0.000000 0.000000     ? 
1 1 1    0   24   15 o  111.860   14.037   88.373   20.161  ?    0.0000   0.0000   88.373   20.161  111.860   14.037  111.860   14.037 0.000000 0.000000     ? 
1 1 1    0   24   16 o   26.948   11.256   5.5880   6.3241  ?    4.6496   12.758   5.8936   7.2817   28.474   17.442   25.422   14.231 0.000000 0.000000     ? 
1 1 1    0   24   17 o  364.961   7.3176  899.868   35.750  ?   879.289   50.459  920.610   50.658  360.735   10.448  369.186   10.248 0.000000 0.000000     ? 
1 1 1    0   24   18 o  405.097   9.3312  1113.49   47.501  ?   1113.95   58.016  1112.57   82.735  406.023   10.670  404.171   15.311 0.000000 0.000000     ? 
1 1 1    0   24   19 o   27.199   11.276   2.3747   7.1464  ?   -3.5317   8.9837   12.553   11.793   18.806   12.625   35.593   18.687 0.000000 0.000000     ? 
1 1 1    0   24   20 o  172.020   8.2882  196.263   17.929  ?   222.747   31.535  183.612   21.795  179.937   13.231  164.104   9.9864 -0.000000 0.000000     ? 
1 1 1    0   24   21 o   43.637   10.449   17.112   6.4598  ?    7.8666   9.1507   26.296   9.1204   28.956   16.045   58.318   13.390 0.000000 0.000000     ? 
1 1 1    0   24   22 o  245.612   6.8634  408.977   22.525  ?   401.478   31.963  416.376   31.749  243.331   9.8298  247.893   9.5812 0.000000 0.000000     ? 
1 1 1    0   24   23 o  342.786   7.2491  795.954   33.260  ?   809.326   47.266  782.838   46.811  345.658   10.215  339.915   10.289 0.000000 0.000000     ? 
1 1 1    0   24   24 o   34.202   11.358   11.679   5.8509  ?    11.882   8.3146   11.480   8.2348   34.518   16.113   33.885   16.012 0.000000 0.000000     ? 
1 1 1    0   24   25 o  162.019   9.1280  193.469   17.759  ?   219.051   22.202  148.036   29.588  179.367   9.2854  144.671   15.718 -0.000000 0.000000     ? 
1 1 1    0   24   26 o  200.047   8.3669  277.621   21.006  ?   265.696   35.735  283.917   25.967  195.883   13.757  204.212   9.5273 0.000000 0.000000     ? 
1 1 1    0   24   27 o  148.548   8.3652  153.311   15.587  ?   151.541   26.365  154.262   19.327  147.090   13.632  150.006   9.6985 -0.000000 0.000000     ? 
1 1 1    0   24   28 o   26.245   10.592   5.0963   5.9160  ?    1.8560   7.6417   9.9430   9.3461   21.033   13.159   31.457   16.603 0.000000 0.000000     ? 
1 1 1    0   24   29 o  201.427   6.8895  277.439   18.499  ?   289.481   26.132  265.342   26.190  205.930   9.5068  196.923   9.9740 -0.000000 0.000000     ? 
1 1 1    0   24   30 o  114.743   7.4289   91.839   11.164  ?   101.377   15.921   82.613   15.658  120.965   9.9680  108.521   11.018 0.000000 0.000000     ? 
1 1 1    0   24   31 o  211.790   6.8682  306.985   19.408  ?   319.636   27.654  294.705   27.246  216.174   9.5802  207.407   9.8443 0.000000 0.000000     ? 
1 1 1    0   24   32 o  108.573   7.4571   82.523   10.621  ?    84.876   15.103   80.220   14.940  110.194   10.433  106.952   10.657 -0.000000 0.000000     ? 
1 1 1    0   24   33 o   90.552   8.1202   58.811   9.3744  ?    63.116   13.173   54.394   13.343   94.399   10.766   86.705   12.159 -0.000000 0.000000     ? 
1 1 1    0   24   34 o  223.853   8.8392  349.204   24.406  ?   350.272   43.448  348.712   29.500  222.449   14.709  225.257   9.8062 0.000000 0.000000     ? 
1 1 1    0   24   35 o   49.639   12.044   22.323   7.2068  ?    22.383   10.434   22.267   9.9656   49.429   17.357   49.849   16.702 0.000000 0.000000     ? 
1 1 1    0   24   36 o  114.037   10.774   99.909   13.731  ?   107.131   16.758   85.160   23.949  123.624   10.270  104.449   18.942 0.000000 0.000000     ? 
1 1 1    0   24   37 o   24.207   10.418   3.6444   6.7963  ?   -7.5224   13.219   7.6566   7.9237   21.029   14.444   27.385   15.018 -0.000000 0.000000     ? 
1 1 1    0   24   38 o   89.150   10.192   57.895   10.860  ?    68.627   18.339   52.098   13.478   94.716   15.743   83.583   12.947 0.000000 0.000000     ? 
1 1 1    0   24   39 o   35.291   12.641   13.617   7.6600  ?    10.376   12.342   15.647   9.7694   31.881   18.252   38.701   17.495 0.000000 0.000000     ? 
1 1 1    0   24   40 o   60.223   11.915   31.280   8.3363  ?    32.974   11.861   29.627   11.718   62.548   16.363   57.898   17.324 0.000000 0.000000     ? 
1 1 1    0   24   41 o   49.207   12.277   25.726   9.8644  ?    38.384   12.678   6.3029   15.704   68.554   15.844   29.860   18.759 0.000000 0.000000     ? 
1 1 1    0   24   42 o   72.931   12.915   46.497   10.483  ?    43.828   17.517   47.986   13.084   67.193   21.944   78.668   13.626 0.000000 0.000000     ? 
1 1 1    0   24   43 o   99.192   8.7904   73.795   10.954  ?    88.312   15.949   60.831   15.072  109.752   11.094   88.633   13.638 0.000000 0.000000     ? 
1 1 1    0   24   44 o   18.582   8.7919  -1.6340   6.1099  ?   -3.6729   8.8870   0.1935   8.4137   17.656   12.051   19.509   12.805 0.000000 0.000000     ? 
1 1 1    0   24   45 o   73.421   11.449   46.619   9.5733  ?    64.363   13.957   30.854   13.156   92.043   11.844   54.799   19.598 0.000000 0.000000     ? 
1 1 1    0   24   46 o   22.862   10.043   4.2675   6.3877  ?    0.5843   9.4392   7.3794   8.6762   20.246   13.381   25.479   14.981 -0.000000 0.000000     ? 
1 1 1    0   25    1 o   85.238   12.400   62.653   10.790  ?    76.568   13.458   37.610   18.054  105.383   9.7106   65.093   22.820 -0.000000 0.000000     ? 
1 1 1    0   25    2 o   22.694   13.521   3.7070   7.2343  ?    0.0000   0.0000   3.7070   7.2343   22.694   13.521   22.694   13.521 -0.000000 0.000000     ? 
1 1 1    0   25    3 o   33.145   11.615   6.7764   6.3891  ?    1.4351   7.5828   19.849   11.863   20.744   13.034   45.545   19.229 0.000000 0.000000     ? 
1 1 1    0   25    4 o  213.535   8.2094  305.504   21.955  ?   297.496   26.679  322.307   38.645  209.672   9.5314  217.399   13.369 0.000000 0.000000     ? 
1 1 1    0   25    5 o   51.249   8.7938   11.715   7.1224  ?    51.243   13.467  -3.6341   8.3920   84.486   12.740   18.011   12.125 -0.000000 0.000000     ? 
1 1 1    0   25    6 o  147.998   7.5909  137.199   13.046  ?   125.276   14.904  176.290   26.985  135.779   8.2532  160.218   12.743 0.000000 0.000000     ? 
1 1 1    0   25    7 o  229.640   8.4664  380.729   21.471  ?   401.445   24.740  317.510   43.218  244.077   7.5735  215.203   15.145 0.000000 0.000000     ? 
1 1 1    0   25    8 o  268.436   8.2686  482.667   28.078  ?   471.224   34.388  505.557   48.634  264.111   9.7372  272.761   13.367 0.000000 0.000000     ? 
1 1 1    0   25    9 o  162.036   8.1136  175.712   16.637  ?   167.331   20.453  192.098   28.599  156.783   9.8143  167.288   12.923 0.000000 0.000000     ? 
1 1 1    0   25   10 o  385.702   9.2432  1029.21   44.868  ?   1077.04   55.604  939.949   75.965  399.551   10.391  371.853   15.289 -0.000000 0.000000     ? 
1 1 1    0   25   11 o  160.447   8.5667  176.856   16.937  ?   175.652   29.815  177.430   20.580  159.368   14.208  161.526   9.5759 0.000000 0.000000     ? 
1 1 1    0   25   12 o   86.161   13.581   61.622   13.036  ?    39.402   19.500   79.580   17.529   65.961   23.970  106.360   12.775 0.000000 0.000000     ? 
1 1 1    0   25   13 o   33.271   12.558   8.6469   6.9961  ?    5.6422   8.1937   16.731   13.440   25.733   14.810   40.810   20.284 -0.000000 0.000000     ? 
1 1 1    0   25   14 o   60.443   13.374   29.336   8.8281  ?    35.096   16.577   27.056   10.430   62.912   21.784   57.975   15.522 0.000000 0.000000     ? 
1 1 1    0   25   15 o  166.503   6.9418  188.942   15.349  ?   175.932   21.689  201.996   21.725  160.607   10.161  172.399   9.4603 0.000000 0.000000     ? 
1 1 1    0   25   16 o  238.116   8.5016  396.040   25.239  ?   356.106   42.939  417.121   31.198  227.945   14.170  248.288   9.3984 0.000000 0.000000     ? 
1 1 1    0   25   17 o  341.407   9.0859  806.576   38.678  ?   751.773   66.936  834.048   47.391  331.620   15.120  351.195   10.079 -0.000000 0.000000     ? 
1 1 1    0   25   18 o  190.198   8.4379  245.557   19.972  ?   253.190   35.188  241.930   24.257  191.727   13.849  188.668   9.6430 -0.000000 0.000000     ? 
1 1 1    0   25   19 o  358.891   7.3150  871.838   35.145  ?   881.198   49.729  862.498   49.676  360.837   10.294  356.946   10.396 -0.000000 0.000000     ? 
1 1 1    0   25   20 o  111.933   8.7818   88.499   12.090  ?    89.955   15.093   85.890   20.199  114.132   10.038  109.735   14.413 -0.000000 0.000000     ? 
1 1 1    0   25   21 o  268.854   6.9090  490.080   24.837  ?   479.156   34.894  501.298   35.359  265.792   9.8183  271.917   9.7231 -0.000000 0.000000     ? 
1 1 1    0   25   22 o  188.133   6.8323  240.920   17.131  ?   232.340   23.982  249.859   24.479  184.664   9.7443  191.602   9.5797 -0.000000 0.000000     ? 
1 1 1    0   25   23 o   91.412   7.8515   59.134   9.2157  ?    55.518   13.091   62.688   12.976   88.308   11.609   94.516   10.575 0.000000 0.000000     ? 
1 1 1    0   25   24 o  278.316   8.4988  531.537   29.871  ?   524.339   51.090  535.276   36.820  275.967   13.883  280.666   9.8079 0.000000 0.000000     ? 
1 1 1    0   25   25 o   20.144   9.1002   0.6224   5.3744  ?   -0.1301   6.9691   1.7264   8.4418   18.470   11.952   21.818   13.726 -0.000000 0.000000     ? 
1 1 1    0   25   26 o   86.697   8.2066   54.118   8.9001  ?    61.247   12.514   46.820   12.661   93.354   10.316   80.040   12.766 0.000000 0.000000     ? 
1 1 1    0   25   27 o   62.144   11.793   31.683   8.2905  ?    31.999   10.501   31.161   13.508   64.529   13.815   59.760   19.117 0.000000 0.000000     ? 
1 1 1    0   25   28 o  152.070   6.8729  158.745   13.876  ?   167.689   19.941  150.350   19.320  156.314   9.5939  147.826   9.8441 0.000000 0.000000     ? 
1 1 1    0   25   29 o   25.462   9.5835   4.7449   5.2705  ?   -2.2384   7.6609   11.020   7.2622   17.742   11.832   33.181   15.079 0.000000 0.000000     ? 
1 1 1    0   25   30 o   24.671   10.074   4.8975   5.6215  ?    7.8653   7.6977   1.5060   8.2288   28.044   14.989   21.298   13.463 -0.000000 0.000000     ? 
1 1 1    0   25   31 o   17.424   8.0424  -1.5341   4.7006  ?   -4.9052   6.4610   2.2566   6.8514   14.385   9.9350   20.463   12.650 0.000000 0.000000     ? 
1 1 1    0   25   32 o  131.126   7.2830  119.674   12.624  ?   116.463   17.681  123.013   18.032  129.278   10.349  132.974   10.250 -0.000000 0.000000     ? 
1 1 1    0   25   33 o   67.713   10.211   35.901   8.0917  ?    40.541   11.453   31.278   11.433   73.631   12.741   61.796   15.960 0.000000 0.000000     ? 
1 1 1    0   25   34 o  137.076   10.074  138.807   15.786  ?   143.536   18.771  127.380   29.177  143.752   9.8413  130.399   17.581 -0.000000 0.000000     ? 
1 1 1    0   25   35 o   71.237   10.568   39.858   8.8559  ?    44.324   12.681   35.607   12.373   76.361   13.691   66.114   16.103 0.000000 0.000000     ? 
1 1 1    0   25   36 o   33.862   13.042   10.965   7.9992  ?    7.8347   9.7607   17.367   13.960   28.286   16.215   39.438   20.433 0.000000 0.000000     ? 
1 1 1    0   25   37 o   59.850   11.749   30.677   8.2173  ?    26.079   11.669   35.200   11.573   53.170   18.213   66.531   14.847 -0.000000 0.000000     ? 
1 1 1    0   25   38 o   28.285   11.405   5.9044   7.0331  ?    13.967   11.153   0.5810   9.0622   35.545   18.301   21.025   13.614 0.000000 0.000000     ? 
1 1 1    0   25   39 o   38.900   12.709   16.260   7.2934  ?    16.357   10.829   16.179   9.8671   38.712   18.354   39.088   17.585 0.000000 0.000000     ? 
1 1 1    0   25   40 o   64.477   13.127   34.326   10.031  ?    22.838   12.477   55.316   16.866   46.515   19.728   82.439   17.322 0.000000 0.000000     ? 
1 1 1    0   25   41 o   79.417   13.161   57.928   11.453  ?    66.472   14.519   43.858   18.633   94.243   12.020   64.591   23.417 -0.000000 0.000000     ? 
1 1 1    0   25   42 o   45.623   14.044   22.077   8.7065  ?    28.805   14.399   18.199   10.931   51.083   21.146   40.163   18.488 0.000000 0.000000     ? 
1 1 1    0   25   43 o   31.648   11.822   10.981   7.4210  ?    4.1731   10.540   17.673   10.450   24.117   15.241   39.179   18.075 0.000000 0.000000     ? 
1 1 1    0   25   44 o   27.829   11.117   8.2054   6.7254  ?    3.5033   9.4913   12.947   9.5311   22.770   14.421   32.888   16.922 -0.000000 0.000000     ? 
1 1 1    0   25   45 o   30.739   11.887   10.573   7.2617  ?    5.1068   9.4168   18.591   11.406   23.486   14.655   37.992   18.719 0.000000 0.000000     ? 
1 1 1    0   26    0 o  230.515   13.734  361.436   42.119  ?   361.436   42.119   0.0000   0.0000  230.515   13.734  230.515   13.734 -0.000000 0.000000     ? 
1 1 1    0   26    1 o  688.158   19.434  3230.34  179.055  ?   3230.34  179.055   0.0000   0.0000  688.158   19.434  688.158   19.434 0.000000 0.000000     ? 
1 1 1    0   26    2 o  359.656   10.404  878.947   49.959  ?   925.792   71.331  833.844   69.992  369.189   14.455  350.124   14.966 -0.000000 0.000000     ? 
1 1 1    0   26    3 o  742.357   12.310  3684.92  115.015  ?   3570.41  139.469  3928.33  203.339  726.231   14.331  758.482   20.019 -0.000000 0.000000     ? 
1 1 1    0   26    4 o   79.285   11.403   46.215   10.053  ?    44.197   12.178   50.531   17.811   78.092   12.614   80.478   18.999 -0.000000 0.000000     ? 
1 1 1    0   26    5 o  150.405   9.8809  156.660   19.525  ?   149.934   27.136  163.881   28.116  146.946   14.063  153.864   13.883 -0.000000 0.000000     ? 
1 1 1    0   26    6 o   81.025   19.346   51.418   18.243  ?    51.418   18.243   0.0000   0.0000   81.025   19.346   81.025   19.346 0.000000 0.000000     ? 
1 1 1    0   26    7 o  579.393   12.379  2270.29   96.103  ?    0.0000   0.0000  2270.29   96.103  579.393   12.379  579.393   12.379 -0.000000 0.000000     ? 
1 1 1    0   26    8 o  102.567   11.497   76.418   14.439  ?    87.387   20.830   66.272   20.033  110.811   14.744   94.323   17.644 -0.000000 0.000000     ? 
1 1 1    0   26    9 o   75.916   12.809   49.524   10.043  ?    36.549   18.388   55.039   11.989   63.262   23.377   88.569   10.477 0.000000 0.000000     ? 
1 1 1    0   26   10 o   49.772   13.491   22.349   8.0967  ?    23.498   14.972   21.874   9.6256   48.892   21.655   50.651   16.095 0.000000 0.000000     ? 
1 1 1    0   26   11 o  278.239   8.5323  523.402   29.737  ?   518.622   36.196  533.328   52.157  276.898   9.7735  279.580   13.988 -0.000000 0.000000     ? 
1 1 1    0   26   12 o   68.482   14.340   38.069   11.597  ?    51.968   18.182   28.538   15.057   81.543   19.131   55.421   21.366 0.000000 0.000000     ? 
1 1 1    0   26   13 o  122.256   9.0060  107.503   13.314  ?    94.633   22.333  114.599   16.583  115.211   15.186  129.302   9.6864 -0.000000 0.000000     ? 
1 1 1    0   26   14 o  164.918   6.7846  185.238   14.891  ?   182.900   20.958  187.621   21.161  163.852   9.6119  165.983   9.5777 0.000000 0.000000     ? 
1 1 1    0   26   15 o  423.152   9.4099  1201.93   50.015  ?   1263.17   88.292  1173.00   60.692  430.045   15.351  416.259   10.887 -0.000000 0.000000     ? 
1 1 1    0   26   16 o  316.485   8.7431  676.990   34.716  ?   694.610   60.904  668.509   42.252  318.761   14.310  314.210   10.049 -0.000000 0.000000     ? 
1 1 1    0   26   17 o   57.438   13.294   26.540   8.7464  ?    21.597   10.661   36.718   15.297   48.905   17.707   65.971   19.834 0.000000 0.000000     ? 
1 1 1    0   26   18 o  188.692   6.7159  242.261   16.896  ?   237.891   23.951  246.590   23.838  186.954   9.6095  190.431   9.3846 0.000000 0.000000     ? 
1 1 1    0   26   19 o   36.025   11.207   12.573   5.7771  ?    15.233   8.3766   10.160   7.9780   40.257   16.039   31.792   15.657 0.000000 0.000000     ? 
1 1 1    0   26   20 o  119.429   7.0911   98.492   11.170  ?    98.971   15.602   97.987   16.000  119.789   9.8641  119.069   10.190 -0.000000 0.000000     ? 
1 1 1    0   26   21 o   22.338   9.2210   2.6023   4.9779  ?   -1.9796   6.8751   7.6513   7.2170   16.919   11.260   27.757   14.606 -0.000000 0.000000     ? 
1 1 1    0   26   22 o  190.928   6.8099  248.740   17.331  ?   256.813   24.527  240.689   24.493  194.098   9.4723  187.757   9.7865 -0.000000 0.000000     ? 
1 1 1    0   26   23 o  100.950   9.0264   71.804   11.129  ?    75.651   18.824   69.737   13.799  102.170   14.600   99.731   10.618 0.000000 0.000000     ? 
1 1 1    0   26   24 o   64.403   9.9586   32.001   7.5107  ?    28.426   10.408   35.885   10.849   59.598   15.056   69.208   13.039 -0.000000 0.000000     ? 
1 1 1    0   26   25 o   51.029   10.678   22.124   6.7202  ?    31.158   9.8926   14.382   9.1577   64.056   13.008   38.002   16.938 0.000000 0.000000     ? 
1 1 1    0   26   26 o  120.803   8.7727  103.440   13.194  ?   104.984   16.556  100.754   21.840  123.031   10.194  118.576   14.280 0.000000 0.000000     ? 
1 1 1    0   26   27 o   29.998   11.089   9.1268   5.8490  ?    9.6975   8.4672   8.6059   8.0893   30.809   15.927   29.187   15.435 0.000000 0.000000     ? 
1 1 1    0   26   28 f  102.312   7.4632   73.537   9.9909  ?    73.124   14.203   73.941   14.057  101.977   10.649  102.646   10.459 0.000000 0.000000     ? 
1 1 1    0   26   29 o  107.507   7.3731   80.941   10.399  ?    83.340   14.815   78.611   14.601  109.161   10.331  105.854   10.522 0.000000 0.000000     ? 
1 1 1    0   26   30 o   30.547   10.970   9.3885   5.7993  ?    12.239   8.2489   6.6028   8.1549   34.659   16.055   26.435   14.954 0.000000 0.000000     ? 
1 1 1    0   26   31 o   18.502   8.4181   0.2312   4.8493  ?   -1.5647   7.1444   1.7654   6.6035   17.429   11.559   19.576   12.241 -0.000000 0.000000     ? 
1 1 1    0   26   32 o   49.540   11.979   22.252   7.2318  ?    19.181   10.086   25.502   10.375   44.566   17.564   54.514   16.293 -0.000000 0.000000     ? 
1 1 1    0   26   33 o   17.479   8.4054  -4.3336   6.0324  ?    0.6321   6.6941 -25.7905   13.915   18.538   11.887   16.419   11.886 -0.000000 0.000000     ? 
1 1 1    0   26   34 f   66.299   10.970   35.546   8.4711  ?    37.180   11.866   33.847   12.098   68.669   14.664   63.930   16.320 -0.000000 0.000000     ? 
1 1 1    0   26   35 o  213.384   8.9262  322.305   23.715  ?   322.265   41.314  322.324   28.961  211.336   14.739  215.432   10.073 -0.000000 0.000000     ? 
1 1 1    0   26   36 o  249.048   7.1646  431.487   23.840  ?   439.702   34.000  423.543   33.437  251.400   10.120  246.696   10.144 0.000000 0.000000     ? 
1 1 1    0   26   37 o   16.047   7.8978  -6.8990   6.0457  ?   -5.4693   7.9789  -8.8265   9.2641   15.996   11.046   16.097   11.291 -0.000000 0.000000     ? 
1 1 1    0   26   38 o   15.214   7.5439  -8.2705   5.8452  ?   -5.0547   8.2562 -11.5022   8.2765   16.550   11.380   13.877   9.9069 -0.000000 0.000000     ? 
1 1 1    0   26   39 o   28.615   11.926   4.9723   7.7361  ?   -0.6623   9.5181   15.940   13.279   20.406   13.470   36.824   19.685 0.000000 0.000000     ? 
1 1 1    0   26   40 o   37.388   13.292   14.952   8.2140  ?    23.278   13.481   10.036   10.359   44.871   20.537   29.905   16.879 -0.000000 0.000000     ? 
1 1 1    0   26   41 o   25.833   10.155   2.8269   6.6441  ?   -9.6849   9.5541   14.544   9.2458   15.813   11.167   35.853   16.964 0.000000 0.000000     ? 
1 1 1    0   26   42 o   15.785   7.7204  -5.7386   5.6209  ?   -9.9820   7.9688  -1.5368   7.9296   13.784   9.8190   17.787   11.917 0.000000 0.000000     ? 
1 1 1    0   26   43 o   93.158   9.4869   69.023   11.139  ?    68.147   15.623   69.929   15.886   92.551   13.403   93.765   13.430 0.000000 0.000000     ? 
1 1 1    0   27    1 o  250.500   6.8059  424.692   22.791  ?   427.057   32.338  422.359   32.124  251.194   9.6302  249.805   9.6199 -0.000000 0.000000     ? 
1 1 1    0   27    2 o   95.842   10.062   67.937   11.042  ?    71.959   13.711   60.514   18.627  101.791   10.283   89.893   17.298 0.000000 0.000000     ? 
1 1 1    0   27    3 o  120.024   10.762  102.139   16.287  ?   120.630   23.670   85.509   22.446  131.374   13.780  108.674   16.534 0.000000 0.000000     ? 
1 1 1    0   27    4 o  341.231   10.254  794.419   46.658  ?   738.693   65.696  851.134   66.276  328.905   14.962  353.557   14.026 0.000000 0.000000     ? 
1 1 1    0   27    5 o  319.655   10.116  697.468   43.100  ?   648.835   60.667  747.028   61.242  308.160   14.754  331.150   13.843 0.000000 0.000000     ? 
1 1 1    0   27    6 o  434.681   9.6046  1290.36   52.475  ?   1302.64   64.251  1265.76   90.937  438.824   10.931  430.538   15.796 0.000000 0.000000     ? 
1 1 1    0   27    7 o  106.714   10.990   88.292   12.573  ?    66.580   21.693   99.276   15.429   93.245   19.715  120.182   9.7172 -0.000000 0.000000     ? 
1 1 1    0   27    8 o   23.782   10.253   3.7252   5.6144  ?    0.3746   11.811   4.7033   6.3815   24.439   15.718   23.126   13.170 -0.000000 0.000000     ? 
1 1 1    0   27    9 o  131.986   6.9590  119.891   12.057  ?   102.887   16.955  137.286   17.150  122.118   10.532  141.855   9.0992 0.000000 0.000000     ? 
1 1 1    0   27   10 o  111.665   7.1916   86.299   10.545  ?    91.596   14.907   80.992   14.920  115.302   9.8017  108.029   10.526 -0.000000 0.000000     ? 
1 1 1    0   27   11 o  163.249   6.7876  181.638   14.743  ?   184.354   20.831  178.912   20.869  164.507   9.5136  161.991   9.6839 0.000000 0.000000     ? 
1 1 1    0   27   12 o  172.799   8.3344  200.532   17.933  ?   192.684   21.704  217.418   31.837  168.145   9.6971  177.453   13.558 0.000000 0.000000     ? 
1 1 1    0   27   13 o   62.822   13.005   33.341   9.0057  ?    31.773   16.410   34.017   10.773   58.430   22.248   67.214   13.472 -0.000000 0.000000     ? 
1 1 1    0   27   14 o  209.991   8.2322  286.288   21.769  ?   348.060   38.959  258.248   26.248  225.280   12.992  194.703   10.113 -0.000000 0.000000     ? 
1 1 1    0   27   15 o   35.928   13.062   11.635   7.3722  ?    17.164   13.902   9.4720   8.6955   41.031   20.587   30.824   16.083 -0.000000 0.000000     ? 
1 1 1    0   27   16 f  262.489   8.2403  463.754   27.521  ?   490.717   47.164  449.833   33.888  267.595   13.214  257.384   9.8490 -0.000000 0.000000     ? 
1 1 1    0   27   17 o  338.573   7.2038  777.983   32.644  ?   793.539   46.447  762.799   45.889  341.942   10.147  335.205   10.228 0.000000 0.000000     ? 
1 1 1    0   27   18 o   71.855   9.1274   38.146   7.8996  ?    43.051   11.531   33.809   10.844   76.987   12.047   66.723   13.715 0.000000 0.000000     ? 
1 1 1    0   27   19 o  224.317   6.8221  342.352   20.422  ?   323.294   28.493  362.483   29.285  217.815   9.7979  230.819   9.4956 -0.000000 0.000000     ? 
1 1 1    0   27   20 o   22.221   9.1848   3.4277   4.8812  ?    6.5772   6.5114  -0.6128   7.3753   25.839   13.793   18.604   12.132 -0.000000 0.000000     ? 
1 1 1    0   27   21 o  102.455   7.4027   73.348   9.8972  ?    68.321   13.712   78.815   14.300   98.600   10.686  106.309   10.247 -0.000000 0.000000     ? 
1 1 1    0   27   22 o   16.941   7.6787  -2.2231   4.5862  ?    3.6563   5.7578 -12.4262   7.5851   21.032   12.279   12.850   9.2240 -0.000000 0.000000     ? 
1 1 1    0   27   23 f  192.657   8.4189  260.891   20.269  ?   242.064   34.351  270.948   25.106  186.139   13.938  199.175   9.4460 0.000000 0.000000     ? 
1 1 1    0   27   24 o  196.980   8.2916  269.222   20.650  ?   264.452   34.838  271.806   25.640  194.676   13.491  199.284   9.6438 -0.000000 0.000000     ? 
1 1 1    0   27   25 o  191.302   8.2793  254.158   20.042  ?   256.127   24.913  250.544   33.744  193.319   9.6630  189.286   13.447 0.000000 0.000000     ? 
1 1 1    0   27   26 o   92.483   7.9144   60.884   9.4134  ?    62.110   13.041   59.551   13.602   93.700   10.742   91.267   11.626 -0.000000 0.000000     ? 
1 1 1    0   27   27 o   53.013   11.017   23.747   6.8074  ?    23.046   9.8741   24.383   9.3979   51.591   16.243   54.434   14.888 0.000000 0.000000     ? 
1 1 1    0   27   28 o   63.592   10.476   32.001   7.7649  ?    34.513   11.193   29.671   10.781   66.686   14.245   60.499   15.365 0.000000 0.000000     ? 
1 1 1    0   27   29 o  164.131   6.9976  186.283   15.182  ?   161.307   21.044  213.395   21.925  152.276   10.415  175.986   9.3487 -0.000000 0.000000     ? 
1 1 1    0   27   30 o   25.728   10.276   6.2998   5.4451  ?    7.0012   7.7384   5.6121   7.6631   26.634   14.756   24.821   14.306 -0.000000 0.000000     ? 
1 1 1    0   27   31 o   24.731   10.301   5.2228   5.8393  ?    6.3716   8.3217   4.1085   8.1959   26.020   14.947   23.441   14.177 0.000000 0.000000     ? 
1 1 1    0   27   32 o   88.000   12.528   64.384   11.420  ?    54.481   20.528   68.823   13.744   77.985   22.614   98.014   10.787 0.000000 0.000000     ? 
1 1 1    0   27   33 o  185.153   8.9664  241.011   20.369  ?   236.698   24.517  250.623   36.598  184.454   9.9762  185.851   14.902 -0.000000 0.000000     ? 
1 1 1    0   27   34 o  121.892   10.423  112.331   14.617  ?   102.720   25.810  116.869   17.736  115.073   18.048  128.711   10.431 -0.000000 0.000000     ? 
1 1 1    0   27   35 f   44.516   14.503   19.818   9.0668  ?    28.891   16.066   15.578   10.983   51.426   22.426   37.606   18.396 -0.000000 0.000000     ? 
1 1 1    0   27   36 o   23.332   10.222   3.1023   6.5084  ?   -0.1182   9.2740   6.2279   9.1362   20.682   13.528   25.982   15.327 0.000000 0.000000     ? 
1 1 1    0   27   37 o   24.176   10.394   3.1272   7.0066  ?    8.9624   9.0112  -5.7943   11.142   28.939   15.963   19.414   13.316 -0.000000 0.000000     ? 
1 1 1    0   27   38 o   66.206   11.775   37.674   9.0439  ?    36.398   12.833   38.933   12.747   64.441   17.183   67.971   16.105 -0.000000 0.000000     ? 
1 1 1    0   27   39 o  132.745   9.4390  132.052   15.605  ?   134.696   26.098  130.580   19.468  131.526   15.338  133.965   11.005 -0.000000 0.000000     ? 
1 1 1    0   27   40 o   30.002   11.719   10.140   7.1517  ?    6.0959   10.049   14.291   10.180   25.417   15.528   34.588   17.557 -0.000000 0.000000     ? 
1 1 1    0   27   41 o   27.307   10.456   4.7304   6.6388  ?    16.272   9.6116  -5.7990   9.1805   37.754   17.338   16.860   11.691 0.000000 0.000000     ? 
1 1 1    0   27   42 o   42.513   13.059   21.144   7.9578  ?    16.428   10.839   26.658   11.720   35.727   18.121   49.300   18.810 0.000000 0.000000     ? 
1 1 1    0   28    0 o  478.127   15.944  1551.01  101.995  ?    0.0000   0.0000  1551.01  101.995  478.127   15.944  478.127   15.944 0.000000 0.000000     ? 
1 1 1    0   28    1 o  129.471   10.151  118.312   16.796  ?    98.912   23.452  138.740   24.065  117.602   15.641  141.340   12.943 0.000000 0.000000     ? 
1 1 1    0   28    2 o   55.942   13.781   28.183   9.7293  ?    21.335   13.733   35.084   13.786   46.416   20.743   65.467   18.150 -0.000000 0.000000     ? 
1 1 1    0   28    3 o  550.658   12.146  2078.52   89.476  ?   1998.23  125.110  2162.58  128.016  539.643   17.325  561.673   17.028 0.000000 0.000000     ? 
1 1 1    0   28    4 o  119.507   8.4197   96.573   12.762  ?    88.756   15.883  110.810   21.435  113.133   10.686  125.880   13.014 -0.000000 0.000000     ? 
1 1 1    0   28    5 o  333.517   8.5316  736.041   36.202  ?   693.562   44.235  822.212   63.002  319.899   10.334  347.136   13.578 -0.000000 0.000000     ? 
1 1 1    0   28    6 o  117.642   8.6240   96.077   12.652  ?    94.539   15.744   98.882   21.257  116.991   10.212  118.293   13.900 -0.000000 0.000000     ? 
1 1 1    0   28    7 o  134.178   9.0067  128.783   14.416  ?   134.720   17.518  116.327   25.374  140.350   9.4026  128.005   15.365 0.000000 0.000000     ? 
1 1 1    0   28    8 o   20.357   9.4036  -0.2026   5.7247  ?    0.5246   6.6924  -2.1857   11.052   18.725   11.959   21.989   14.515 0.000000 0.000000     ? 
1 1 1    0   28    9 o   80.537   13.031   50.039   12.201  ?    42.945   16.293   59.096   18.410   72.713   19.334   88.361   17.475 0.000000 0.000000     ? 
1 1 1    0   28   10 o  188.265   8.8945  255.902   20.197  ?   277.647   24.717  212.205   35.038  202.176   9.1575  174.355   15.251 0.000000 0.000000     ? 
1 1 1    0   28   11 o   77.815   11.366   44.231   9.8546  ?    51.480   17.601   40.921   11.893   81.160   18.561   74.470   13.124 -0.000000 0.000000     ? 
1 1 1    0   28   12 o   33.146   12.191   5.2134   8.3036  ?   -5.2982   10.671   21.346   13.220   19.820   13.438   46.472   20.345 0.000000 0.000000     ? 
1 1 1    0   28   13 o  262.617   6.8899  468.554   24.193  ?   471.130   34.196  465.972   34.234  263.354   9.7107  261.880   9.7769 0.000000 0.000000     ? 
1 1 1    0   28   14 o   76.367   8.7902   42.568   8.2705  ?    45.251   11.882   40.046   11.519   79.054   12.032   73.681   12.818 0.000000 0.000000     ? 
1 1 1    0   28   15 o   24.837   9.7384   3.8689   5.3050  ?   -1.5142   7.1798   10.341   7.8727   17.672   11.677   32.001   15.589 -0.000000 0.000000     ? 
1 1 1    0   28   16 o  141.219   9.5696  149.734   15.846  ?   111.857   26.369  171.145   19.826  124.275   16.659  158.163   9.4220 -0.000000 0.000000     ? 
1 1 1    0   28   17 o  154.151   6.9331  162.953   14.194  ?   170.306   20.303  155.922   19.852  157.633   9.6864  150.670   9.9220 0.000000 0.000000     ? 
1 1 1    0   28   18 o  193.118   6.7966  254.802   17.505  ?   252.119   24.612  257.548   24.902  192.084   9.6077  194.152   9.6161 -0.000000 0.000000     ? 
1 1 1    0   28   19 o   66.672   9.8111   33.934   7.7157  ?    37.383   11.164   30.779   10.676   70.709   13.090   62.634   14.617 0.000000 0.000000     ? 
1 1 1    0   28   20 o   93.822   7.7825   62.795   9.2871  ?    54.252   13.284   70.962   12.989   86.794   12.080  100.850   9.8155 0.000000 0.000000     ? 
1 1 1    0   28   21 o   57.012   12.069   29.002   8.1326  ?    22.910   13.000   32.919   10.424   48.272   20.106   65.751   13.354 0.000000 0.000000     ? 
1 1 1    0   28   22 o  176.388   8.9965  217.883   19.084  ?   219.165   22.780  214.866   34.946  178.756   9.5637  174.020   15.241 -0.000000 0.000000     ? 
1 1 1    0   28   23 o  218.257   8.1336  321.893   22.712  ?   351.304   38.528  306.229   28.116  225.070   12.858  211.444   9.9642 -0.000000 0.000000     ? 
1 1 1    0   28   24 o   32.300   10.991   7.6279   7.0428  ?   -3.2989   9.8501   19.057   10.074   19.793   13.267   44.807   17.528 -0.000000 0.000000     ? 
1 1 1    0   28   25 o   33.730   9.9453   9.9105   5.9380  ?    0.0017   8.5418   19.177   8.2605   20.376   13.202   47.083   14.878 0.000000 0.000000     ? 
1 1 1    0   28   26 o   86.727   8.2182   54.281   9.0258  ?    59.931   13.054   49.105   12.493   91.531   11.062   81.924   12.157 0.000000 0.000000     ? 
1 1 1    0   28   27 o  199.194   6.9017  273.490   18.336  ?   267.882   25.705  279.300   26.164  197.092   9.7784  201.297   9.7426 -0.000000 0.000000     ? 
1 1 1    0   28   28 o   37.853   11.539   14.114   6.5596  ?    8.6265   9.1781   19.844   9.3785   29.241   16.117   46.465   16.517 -0.000000 0.000000     ? 
1 1 1    0   28   29 o   83.666   9.1795   52.773   9.1582  ?    41.953   13.065   63.224   12.841   73.251   15.052   94.081   10.512 0.000000 0.000000     ? 
1 1 1    0   28   30 o   55.176   12.822   26.075   8.2002  ?    34.745   13.878   21.424   10.165   62.644   18.935   47.708   17.295 0.000000 0.000000     ? 
1 1 1    0   28   31 o   25.114   11.029   1.1589   6.6078  ?    10.953   12.874  -2.3440   7.6993   32.706   18.674   17.522   11.740 0.000000 0.000000     ? 
1 1 1    0   28   32 o   89.535   13.353   68.639   12.208  ?    56.161   22.175   74.066   14.624   77.493   24.304  101.578   11.066 0.000000 0.000000     ? 
1 1 1    0   28   33 o   89.947   9.2651   60.985   10.190  ?    50.995   14.474   70.801   14.347   81.028   14.771   98.867   11.189 -0.000000 0.000000     ? 
1 1 1    0   28   34 o   53.816   10.981   32.960   9.8176  ?    47.028   11.773   0.8338   17.790   79.498   11.807   28.133   18.520 0.000000 0.000000     ? 
1 1 1    0   28   35 f   85.181   9.1587   54.712   9.7455  ?    55.752   13.868   53.698   13.698   86.088   12.854   84.275   13.050 -0.000000 0.000000     ? 
1 1 1    0   28   36 o  114.472   10.093  101.563   13.733  ?   105.865   17.165   93.910   22.892  120.859   10.786  108.085   17.062 -0.000000 0.000000     ? 
1 1 1    0   28   37 o   32.544   11.060   9.4912   7.0764  ?    20.509   10.067  -1.2699   9.9491   44.821   17.519   20.267   13.506 0.000000 0.000000     ? 
1 1 1    0   28   38 o   71.337   13.409   47.027   10.779  ?    44.843   17.741   48.305   13.570   65.548   22.458   77.125   14.658 -0.000000 0.000000     ? 
1 1 1    0   28   39 o   82.408   10.687   55.216   10.214  ?    41.699   13.965   70.768   14.979   68.351   17.624   96.464   12.092 -0.000000 0.000000     ? 
1 1 1    0   28   40 f   25.421   10.025   1.8643   6.6001  ?  -11.4682   9.2731   15.552   9.3959   14.652   10.465   36.190   17.103 -0.000000 0.000000     ? 
1 1 1    0   29    1 o  151.636   7.8991  146.600   15.225  ?   206.164   26.386  116.866   18.642  173.244   11.470  130.028   10.863 -0.000000 0.000000     ? 
1 1 1    0   29    2 o   30.325   10.882   9.2033   5.5547  ?    8.1666   7.8244   10.257   7.8871   28.721   15.182   31.930   15.594 -0.000000 0.000000     ? 
1 1 1    0   29    3 o  136.560   9.9109  143.415   15.222  ?   167.439   18.906   99.146   25.665  156.671   9.0664  116.449   17.627 0.000000 0.000000     ? 
1 1 1    0   29    4 o   90.425   10.702   63.385   10.630  ?    70.751   13.335   50.547   17.604  100.788   10.096   80.062   18.874 -0.000000 0.000000     ? 
1 1 1    0   29    5 o  114.653   10.100  100.714   12.959  ?    73.715   21.492  116.136   16.244   99.241   17.868  130.066   9.4248 0.000000 0.000000     ? 
1 1 1    0   29    6 o   70.451   11.019   36.367   8.8466  ?    23.546   11.185   57.788   14.457   51.289   17.953   89.612   12.781 -0.000000 0.000000     ? 
1 1 1    0   29    7 o  180.817   9.6875  226.264   23.145  ?   210.888   31.802  243.580   33.749  174.148   13.815  187.486   13.584 0.000000 0.000000     ? 
1 1 1    0   29    8 o  199.440   8.0372  273.933   18.119  ?   270.439   36.890  275.045   20.802  197.409   14.097  201.472   7.7234 -0.000000 0.000000     ? 
1 1 1    0   29    9 o  383.573   8.7038  1002.73   38.295  ?   1000.46   44.039  1009.78   77.549  384.503   8.5487  382.643   15.164 0.000000 0.000000     ? 
1 1 1    0   29   10 o  104.480   8.5279   71.290   9.9706  ?    89.061   20.742   65.949   11.370  111.367   14.578   97.592   8.8539 -0.000000 0.000000     ? 
1 1 1    0   29   11 o  152.631   6.7970  159.634   13.787  ?   163.050   19.557  156.259   19.438  154.300   9.5327  150.962   9.6915 -0.000000 0.000000     ? 
1 1 1    0   29   12 o   64.692   9.7373   32.150   7.3925  ?    28.617   10.392   35.769   10.518   59.960   14.933   69.423   12.501 -0.000000 0.000000     ? 
1 1 1    0   29   13 o   30.605   11.456   9.3444   6.5920  ?    5.0114   10.958   11.802   8.2522   26.981   16.355   34.228   16.045 0.000000 0.000000     ? 
1 1 1    0   29   14 o  210.515   6.8490  302.694   19.230  ?   288.636   27.144  316.858   27.247  205.492   9.9006  215.538   9.4664 -0.000000 0.000000     ? 
1 1 1    0   29   15 o  126.053   8.7360  112.915   13.623  ?   116.141   16.998  107.121   22.778  129.681   9.9053  122.425   14.393 -0.000000 0.000000     ? 
1 1 1    0   29   16 o   50.233   12.833   22.972   7.8333  ?    23.332   12.530   22.741   10.036   49.372   19.607   51.094   16.563 -0.000000 0.000000     ? 
1 1 1    0   29   17 o   24.963   10.153   5.4563   5.4224  ?    6.3051   8.0556   4.7530   7.3323   26.167   14.838   23.760   13.863 0.000000 0.000000     ? 
1 1 1    0   29   18 o   22.326   9.3636   2.7189   5.1162  ?    7.2034   7.5341  -1.1190   6.9698   27.041   14.708   17.611   11.593 0.000000 0.000000     ? 
1 1 1    0   29   19 o   70.086   11.547   39.401   8.9936  ?    37.160   15.046   40.646   11.218   65.877   19.570   74.296   12.261 0.000000 0.000000     ? 
1 1 1    0   29   20 o   88.664   9.3961   56.122   10.088  ?    62.184   16.774   52.687   12.626   91.706   14.791   85.623   11.593 0.000000 0.000000     ? 
1 1 1    0   29   21 o  180.878   6.9041  224.537   16.637  ?   228.478   23.634  220.665   23.424  182.484   9.7189  179.273   9.8086 0.000000 0.000000     ? 
1 1 1    0   29   22 o   47.529   13.022   21.864   8.6238  ?    29.332   12.071   14.080   12.324   58.413   17.662   36.645   19.140 0.000000 0.000000     ? 
1 1 1    0   29   23 o  141.670   8.1823  135.564   14.864  ?   120.416   18.530  162.899   24.892  131.250   10.689  152.091   12.391 0.000000 0.000000     ? 
1 1 1    0   29   24 o   39.825   10.767   15.455   6.6073  ?    6.1114   9.8305   23.153   8.9235   26.821   15.863   52.828   14.562 0.000000 0.000000     ? 
1 1 1    0   29   25 o   29.786   11.253   9.1216   6.1269  ?    9.2509   8.9270   9.0066   8.4244   30.004   16.107   29.568   15.720 0.000000 0.000000     ? 
1 1 1    0   29   26 o   71.830   9.3839   39.250   8.1045  ?    37.064   11.552   41.369   11.373   69.196   14.064   74.463   12.427 0.000000 0.000000     ? 
1 1 1    0   29   27 o  150.787   7.0364  158.630   14.084  ?   153.133   19.700  164.376   20.142  148.040   10.027  153.535   9.8746 -0.000000 0.000000     ? 
1 1 1    0   29   28 o   37.331   11.867   14.376   6.3532  ?    13.489   8.7155   15.382   9.2807   35.988   16.511   38.675   17.048 -0.000000 0.000000     ? 
1 1 1    0   29   29 o  215.827   6.9696  322.915   20.075  ?   313.375   28.155  332.781   28.633  212.516   9.9267  219.138   9.7859 -0.000000 0.000000     ? 
1 1 1    0   29   30 o   24.669   10.510   4.7945   6.3446  ?    3.4625   8.8788   6.1844   9.0695   23.260   14.388   26.079   15.324 -0.000000 0.000000     ? 
1 1 1    0   29   31 o   97.550   13.990   87.714   13.189  ?   100.725   15.813   57.969   23.910  119.216   10.054   75.883   26.110 -0.000000 0.000000     ? 
1 1 1    0   29   32 o   50.671   12.252   27.384   9.1850  ?    11.772   15.095   36.562   11.574   33.585   19.754   67.758   14.500 0.000000 0.000000     ? 
1 1 1    0   29   33 o   91.109   12.471   67.537   12.129  ?    68.907   14.603   64.490   21.778   96.975   11.675   85.242   22.040 0.000000 0.000000     ? 
1 1 1    0   29   34 o   18.197   8.5860  -1.5746   5.6879  ?   -0.6792   8.4170  -2.3272   7.7163   19.138   12.644   17.256   11.619 0.000000 0.000000     ? 
1 1 1    0   29   35 o   51.876   13.001   25.045   8.6424  ?    16.494   10.954   39.140   14.065   37.802   18.393   65.950   18.378 -0.000000 0.000000     ? 
1 1 1    0   29   36 o   95.232   13.215   80.998   13.193  ?    88.946   16.272   65.748   22.540  109.419   11.369   81.045   23.859 0.000000 0.000000     ? 
1 1 1    0   29   37 o   19.900   13.005   0.6354   8.5415  ?    0.6354   8.5415   0.0000   0.0000   19.900   13.005   19.900   13.005 0.000000 0.000000     ? 
1 1 1    0   29   38 o   61.098   12.536   45.299   10.979  ?    18.978   19.525   57.469   13.277   36.209   21.890   85.988   12.226 -0.000000 0.000000     ? 
1 1 1    0   30    0 o  375.075   10.421  951.446   52.336  ?   951.446   52.336   0.0000   0.0000  375.075   10.421  375.075   10.421 -0.000000 0.000000     ? 
1 1 1    0   30    1 o  133.554   8.3750  123.433   14.057  ?   121.497   17.437  127.026   23.757  132.782   9.9177  134.326   13.498 -0.000000 0.000000     ? 
1 1 1    0   30    2 o   52.695   11.219   23.442   6.9105  ?    23.675   9.9224   23.223   9.6299   52.875   16.032   52.516   15.698 -0.000000 0.000000     ? 
1 1 1    0   30    3 f   72.468   10.725   38.088   8.9347  ?    53.201   14.748   29.325   11.230   84.984   14.107   59.952   16.159 0.000000 0.000000     ? 
1 1 1    0   30    4 o  122.849   7.4600  106.814   11.602  ?   135.382   16.383   78.074   16.432  140.651   8.7620  105.048   12.076 0.000000 0.000000     ? 
1 1 1    0   30    5 o  234.982   6.8092  376.176   21.376  ?   366.943   30.005  385.693   30.460  232.021   9.6796  237.943   9.5794 0.000000 0.000000     ? 
1 1 1    0   30    6 o  302.020   7.0465  620.797   28.443  ?   581.769   39.735  661.812   40.733  292.165   10.167  311.874   9.7590 0.000000 0.000000     ? 
1 1 1    0   30    7 o   32.032   10.567   9.0245   5.8222  ?    2.7547   7.9246   16.378   8.5822   22.171   13.659   41.893   16.125 0.000000 0.000000     ? 
1 1 1    0   30    8 o  212.312   8.3701  323.545   19.801  ?   335.968   22.821  285.712   39.826  222.598   7.6641  202.026   14.883 0.000000 0.000000     ? 
1 1 1    0   30    9 o   40.386   11.715   16.723   6.5601  ?    9.9854   13.790   18.694   7.4580   33.172   19.160   47.601   13.486 -0.000000 0.000000     ? 
1 1 1    0   30   10 o  199.336   8.1087  276.675   18.250  ?   279.617   20.988  267.551   36.960  202.967   7.7347  195.705   14.254 0.000000 0.000000     ? 
1 1 1    0   30   11 o  252.039   6.8755  433.211   23.165  ?   433.409   32.811  433.014   32.708  252.091   9.7368  251.987   9.7101 -0.000000 0.000000     ? 
1 1 1    0   30   12 o  235.168   6.8313  377.418   21.456  ?   362.378   30.113  392.927   30.578  230.333   9.7873  240.003   9.5329 0.000000 0.000000     ? 
1 1 1    0   30   13 o  190.593   6.7876  248.834   17.243  ?   256.485   24.331  241.114   24.440  193.632   9.4190  187.554   9.7759 0.000000 0.000000     ? 
1 1 1    0   30   14 o  195.126   6.8183  260.884   17.745  ?   259.260   25.171  262.488   25.019  194.492   9.7039  195.760   9.5808 -0.000000 0.000000     ? 
1 1 1    0   30   15 o  104.058   7.6334   76.222   10.365  ?    78.921   14.611   73.488   14.707  106.096   10.503  102.019   11.079 0.000000 0.000000     ? 
1 1 1    0   30   16 o  168.367   9.5733  198.812   21.297  ?   196.810   30.083  200.823   30.155  167.470   13.599  169.265   13.479 0.000000 0.000000     ? 
1 1 1    0   30   17 o  234.245   6.9184  375.321   21.643  ?   387.132   30.627  363.541   30.587  238.016   9.6293  230.474   9.9365 -0.000000 0.000000     ? 
1 1 1    0   30   18 o   20.375   9.1838   0.9033   5.5105  ?    0.0856   7.3984   1.9221   8.2584   19.100   12.342   21.651   13.603 -0.000000 0.000000     ? 
1 1 1    0   30   19 o  249.007   8.3513  426.183   26.375  ?   440.137   45.108  418.935   32.512  250.895   13.493  247.118   9.8442 0.000000 0.000000     ? 
1 1 1    0   30   20 o   49.447   11.492   22.519   7.1423  ?    27.901   9.7227   16.210   10.527   59.231   14.102   39.663   18.148 -0.000000 0.000000     ? 
1 1 1    0   30   21 o   98.174   9.0892   66.854   11.051  ?    53.324   14.017   89.075   17.963   84.854   13.288  111.494   12.405 0.000000 0.000000     ? 
1 1 1    0   30   22 o   37.421   13.074   14.845   7.8726  ?    14.882   11.379   14.811   10.904   37.412   18.652   37.430   18.326 -0.000000 0.000000     ? 
1 1 1    0   30   23 o   88.688   8.1037   57.002   9.1588  ?    54.314   13.160   59.527   12.755   86.239   12.050   91.137   10.838 0.000000 0.000000     ? 
1 1 1    0   30   24 o   24.343   10.166   4.9350   5.7913  ?    2.7955   8.5082   6.7821   7.9053   22.423   13.965   26.264   14.777 0.000000 0.000000     ? 
1 1 1    0   30   25 o   83.547   8.7919   51.610   9.1704  ?    56.250   13.256   47.352   12.700   87.650   11.893   79.443   12.952 0.000000 0.000000     ? 
1 1 1    0   30   26 o   73.186   9.6706   40.901   8.3933  ?    34.042   11.473   48.797   12.310   65.092   15.108   81.279   12.076 -0.000000 0.000000     ? 
1 1 1    0   30   27 o   86.605   9.7380   53.786   10.100  ?    66.458   17.221   47.142   12.469   93.764   14.795   79.447   12.666 0.000000 0.000000     ? 
1 1 1    0   30   28 o   36.649   12.028   14.240   6.5510  ?    14.573   9.2971   13.912   9.2323   37.147   17.053   36.150   16.969 0.000000 0.000000     ? 
1 1 1    0   30   29 o  106.063   7.8500   81.009   10.836  ?    88.123   15.634   74.432   15.034  110.892   10.743  101.234   11.449 0.000000 0.000000     ? 
1 1 1    0   30   30 f  102.429   14.859   90.285   17.060  ?   118.261   24.014   61.783   24.239  125.637   14.787   79.221   25.777 -0.000000 0.000000     ? 
1 1 1    0   30   31 o   25.892   10.641   2.4008   7.9227  ?  -19.5240   13.905   12.939   9.6406   17.596   12.608   34.188   17.146 -0.000000 0.000000     ? 
1 1 1    0   30   32 o   36.640   13.787   15.202   8.8192  ?    12.541   10.917   20.201   14.964   32.876   17.760   40.404   21.094 0.000000 0.000000     ? 
1 1 1    0   30   33 o   47.750   14.416   23.020   9.0359  ?    33.853   15.940   17.891   10.969   55.756   22.108   39.745   18.509 -0.000000 0.000000     ? 
1 1 1    0   30   34 o   65.572   13.165   41.665   9.8281  ?    44.843   12.130   35.591   16.769   75.392   13.207   55.752   22.777 -0.000000 0.000000     ? 
1 1 1    0   30   35 o  122.797   7.7662  110.921   12.538  ?   104.535   17.224  118.117   18.286  118.946   11.013  126.648   10.953 -0.000000 0.000000     ? 
1 1 1    0   30   36 o   51.050   14.574   29.564   9.7226  ?    29.596   15.413   29.542   12.530   48.761   21.978   53.340   19.148 -0.000000 0.000000     ? 
1 1 1    0   30   37 o   26.168   11.122   7.3722   7.3205  ?    11.227   10.075   3.0608   10.655   29.665   16.685   22.671   14.710 0.000000 0.000000     ? 
1 1 1    0   31    1 o   34.983   11.426   12.276   5.9566  ?    10.672   8.3376   13.949   8.5130   32.338   15.992   37.628   16.323 0.000000 0.000000     ? 
1 1 1    0   31    2 o  288.857   7.0830  569.042   27.140  ?   669.113   39.278  477.613   37.543  313.547   9.3582  264.167   10.635 -0.000000 0.000000     ? 
1 1 1    0   31    3 o   35.329   11.474   12.559   5.9533  ?    12.254   8.4074   12.866   8.4311   34.827   16.205   35.831   16.250 0.000000 0.000000     ? 
1 1 1    0   31    4 o  258.957   6.9366  458.377   23.920  ?   509.099   34.111  409.308   33.551  273.346   9.3284  244.568   10.269 0.000000 0.000000     ? 
1 1 1    0   31    5 o   76.939   8.8503   43.777   8.2786  ?    48.586   11.566   38.724   11.855   82.328   11.029   71.551   13.844 0.000000 0.000000     ? 
1 1 1    0   31    6 o   24.908   10.147   4.2657   5.6540  ?    0.4542   7.4998   9.2844   8.6059   19.556   12.557   30.260   15.942 -0.000000 0.000000     ? 
1 1 1    0   31    7 o   18.338   8.3357   0.2408   4.6674  ?   -0.5253   6.3044   1.1701   6.9433   17.168   11.203   19.508   12.346 0.000000 0.000000     ? 
1 1 1    0   31    8 o   99.650   8.0061   71.206   9.7968  ?    51.373   13.615   92.498   14.107   83.693   13.082  115.606   9.2334 0.000000 0.000000     ? 
1 1 1    0   31    9 f   24.689   9.8870   5.1731   5.5811  ?   -5.6524   11.583   8.4461   6.3692   20.520   13.937   28.857   14.027 -0.000000 0.000000     ? 
1 1 1    0   31   10 o   73.131   10.591   37.165   7.9383  ?    33.807   9.0279   48.614   16.669   68.157   10.651   78.106   18.309 0.000000 0.000000     ? 
1 1 1    0   31   11 o  181.905   8.4139  225.485   18.927  ?   218.931   22.812  239.965   33.906  178.717   9.5794  185.093   13.835 0.000000 0.000000     ? 
1 1 1    0   31   12 o   49.509   10.219   21.834   6.9280  ?    9.3153   9.7494   34.603   9.8467   30.600   16.703   68.418   11.777 0.000000 0.000000     ? 
1 1 1    0   31   13 o  207.334   6.8139  294.466   18.854  ?   292.810   26.444  296.177   26.889  206.762   9.5820  207.906   9.6902 0.000000 0.000000     ? 
1 1 1    0   31   14 o   44.398   10.604   18.182   6.7638  ?    8.0463   9.6396   28.012   9.4929   28.946   16.305   59.850   13.561 -0.000000 0.000000     ? 
1 1 1    0   31   15 o   62.552   10.645   31.700   7.7209  ?    39.157   11.018   24.505   10.823   72.578   12.406   52.527   17.302 -0.000000 0.000000     ? 
1 1 1    0   31   16 o   18.530   8.3738  -1.8837   5.0224  ?   -8.0512   6.9810   4.7334   7.2310   13.574   9.5779   23.486   13.739 -0.000000 0.000000     ? 
1 1 1    0   31   17 o   33.892   11.171   11.939   6.6715  ?    16.797   8.3228   3.2084   11.159   42.489   15.737   25.294   15.859 -0.000000 0.000000     ? 
1 1 1    0   31   18 o   22.969   9.7824   2.4954   5.6970  ?   -1.7007   7.6387   7.7549   8.5520   17.975   11.932   27.963   15.505 -0.000000 0.000000     ? 
1 1 1    0   31   19 o   22.079   9.5224   2.8404   5.5066  ?    5.5926   7.4891  -0.3988   8.1248   24.666   14.175   19.491   12.719 -0.000000 0.000000     ? 
1 1 1    0   31   20 o  122.876   8.8963  108.096   13.756  ?   107.444   17.373  109.192   22.522  123.476   10.673  122.276   14.236 0.000000 0.000000     ? 
1 1 1    0   31   21 o  111.384   7.4849   87.732   10.908  ?    97.748   15.864   78.750   15.023  117.748   10.222  105.020   10.936 0.000000 0.000000     ? 
1 1 1    0   31   22 o   24.456   10.077   5.3638   5.4686  ?    6.3593   7.9706   4.4783   7.5169   25.710   14.688   23.202   13.801 0.000000 0.000000     ? 
1 1 1    0   31   23 o   90.202   10.390   62.483   10.774  ?    64.992   13.526   58.128   17.821   95.059   10.991   85.345   17.637 -0.000000 0.000000     ? 
1 1 1    0   31   24 o   53.239   12.644   30.100   9.2696  ?    36.632   11.127   15.286   16.757   68.902   13.528   37.577   21.364 0.000000 0.000000     ? 
1 1 1    0   31   25 o   27.269   9.3438   2.0344   6.9583  ?  -40.5845   14.097   15.763   8.0009   14.035   10.343   40.503   15.565 -0.000000 0.000000     ? 
1 1 1    0   31   26 o   28.116   11.208   7.1162   7.5832  ?    12.660   8.8596  -8.0720   14.665   34.295   16.563   21.937   15.104 0.000000 0.000000     ? 
1 1 1    0   31   27 o   15.160   7.4310  -6.0621   5.1932  ?   -2.6078   7.5913  -9.1007   7.1199   17.102   11.518   13.218   9.3918 0.000000 0.000000     ? 
1 1 1    0   31   28 o  141.269   7.5409  141.184   13.844  ?   176.273   20.345  110.926   18.893  158.512   9.6512  124.026   11.589 0.000000 0.000000     ? 
1 1 1    0   31   29 o   15.817   10.759  -3.1834   6.9578  ?   -3.1834   6.9578   0.0000   0.0000   15.817   10.759   15.817   10.759 -0.000000 0.000000     ? 
1 1 1    0   31   30 o   20.870   9.2756   1.1363   5.8884  ?   -5.3344   8.8964   6.1812   7.8553   16.965   11.702   24.775   14.395 0.000000 0.000000     ? 
1 1 1    0   31   31 o   35.920   10.836   12.429   8.4091  ?  -13.2540   14.554   25.298   10.303   19.599   13.830   52.241   16.685 -0.000000 0.000000     ? 
1 1 1    0   31   32 o   32.604   12.741   12.919   8.1480  ?    10.535   14.300   14.065   9.9149   30.698   18.645   34.510   17.369 -0.000000 0.000000     ? 
1 1 1    0   31   33 o   39.925   13.041   19.220   8.2770  ?    22.309   10.390   13.855   13.694   46.534   17.699   33.316   19.158 -0.000000 0.000000     ? 
1 1 1    0   31   34 o   36.623   13.712   17.567   9.0801  ?    18.768   10.148   12.747   20.332   40.623   17.826   32.623   20.839 -0.000000 0.000000     ? 
1 1 1    0   31   35 o   39.479   15.557   23.943   12.104  ?    23.311   15.118   25.072   20.204   40.190   21.142   38.769   22.829 -0.000000 0.000000     ? 
1 1 1    0   32    0 f  133.615   13.953  125.321   24.381  ?   125.321   24.381   0.0000   0.0000  133.615   13.953  133.615   13.953 -0.000000 0.000000     ? 
1 1 1    0   32    1 o  403.547   9.2835  1117.53   47.402  ?   1147.10   81.855  1102.61   58.144  405.675   15.091  401.420   10.817 0.000000 0.000000     ? 
1 1 1    0   32    2 o  255.350   8.3332  441.727   26.963  ?   474.246   46.685  425.450   33.029  261.309   13.400  249.391   9.9095 -0.000000 0.000000     ? 
1 1 1    0   32    3 o  261.107   6.9713  466.649   24.211  ?   526.650   34.639  409.339   33.853  277.869   9.3178  244.345   10.372 0.000000 0.000000     ? 
1 1 1    0   32    4 o   28.598   10.785   7.5612   5.8930  ?    3.8603   8.0984   11.726   8.5913   23.363   14.111   33.833   16.313 0.000000 0.000000     ? 
1 1 1    0   32    5 o   14.440   7.0585  -5.1877   4.5255  ?   -6.9906   6.0036  -2.8152   6.8870   12.604   8.8916   16.277   10.965 0.000000 0.000000     ? 
1 1 1    0   32    6 o   20.486   8.6440   0.1892   4.9826  ?   -8.0998   7.3342   7.2940   6.7901   14.089   9.9163   26.883   14.161 -0.000000 0.000000     ? 
1 1 1    0   32    7 o  153.059   7.0791  163.183   14.161  ?   132.138   19.951  194.706   20.104  137.637   10.967  168.481   8.9541 -0.000000 0.000000     ? 
1 1 1    0   32    8 o   23.492   9.3848   1.9742   5.2580  ?    10.326   7.8423  -4.8460   7.0869   31.672   15.536   15.312   10.532 -0.000000 0.000000     ? 
1 1 1    0   32    9 o  202.410   8.0298  281.359   18.491  ?   278.676   21.226  289.803   37.657  202.171   7.8545  202.650   14.008 0.000000 0.000000     ? 
1 1 1    0   32   10 o   66.412   12.486   40.288   8.3128  ?    30.848   17.140   43.191   9.5055   54.904   23.107   77.921   9.4674 -0.000000 0.000000     ? 
1 1 1    0   32   11 o   97.094   12.390   82.508   10.555  ?    55.865   21.755   90.710   12.071   79.458   23.477  114.729   7.9313 -0.000000 0.000000     ? 
1 1 1    0   32   12 o   78.388   12.631   50.520   10.241  ?    46.491   19.179   52.126   12.113   71.760   22.666   85.017   11.155 -0.000000 0.000000     ? 
1 1 1    0   32   13 o   51.190   11.837   23.347   7.2304  ?    24.934   10.081   21.665   10.377   54.052   15.989   48.328   17.458 -0.000000 0.000000     ? 
1 1 1    0   32   14 o   26.361   10.459   6.4512   5.7563  ?    9.0274   7.9911   3.6728   8.2987   29.534   15.416   23.189   14.140 -0.000000 0.000000     ? 
1 1 1    0   32   15 o   53.741   12.862   27.286   8.4692  ?    22.670   13.708   30.136   10.771   46.572   20.723   60.910   15.240 0.000000 0.000000     ? 
1 1 1    0   32   16 o   29.470   11.673   8.5494   6.8063  ?    7.5950   8.7498   10.012   10.831   27.697   15.561   31.243   17.404 -0.000000 0.000000     ? 
1 1 1    0   32   17 o   42.674   13.756   17.656   8.1338  ?    25.043   14.407   14.200   9.8547   48.773   21.236   36.575   17.490 -0.000000 0.000000     ? 
1 1 1    0   32   18 o  144.618   14.193  152.308   26.923  ?    0.0000   0.0000  152.308   26.923  144.618   14.193  144.618   14.193 -0.000000 0.000000     ? 
1 1 1    0   32   19 o   34.290   16.746   12.514   9.0941  ?    12.514   9.0941   0.0000   0.0000   34.290   16.746   34.290   16.746 0.000000 0.000000     ? 
1 1 1    0   32   20 o   16.739   7.9853  -4.0944   5.2101  ?   -8.1528   7.0344   0.8377   7.7546   13.547   9.5700   19.930   12.786 -0.000000 0.000000     ? 
1 1 1    0   32   21 o   59.232   11.310   30.611   7.9083  ?    38.139   10.921   22.312   11.466   70.929   12.689   47.535   18.726 -0.000000 0.000000     ? 
1 1 1    0   32   22 o   25.833   10.373   5.1516   5.8713  ?    10.975   8.9124   0.6865   7.8042   31.898   16.375   19.767   12.738 0.000000 0.000000     ? 
1 1 1    0   32   23 o   22.748   9.8678   2.4767   6.3761  ?    7.2717   7.9611  -6.1018   10.648   26.653   14.895   18.843   12.948 -0.000000 0.000000     ? 
1 1 1    0   32   24 o   94.062   8.5589   65.401   10.220  ?    69.161   14.114   61.256   14.818   97.636   11.154   90.488   12.985 -0.000000 0.000000     ? 
1 1 1    0   32   25 o  148.531   7.3057  155.971   14.386  ?   154.956   20.612  156.935   20.088  147.921   10.511  149.140   10.150 0.000000 0.000000     ? 
1 1 1    0   32   26 o   71.802   10.481   42.175   8.6275  ?    33.549   12.620   49.743   11.821   61.701   17.597   81.903   11.390 0.000000 0.000000     ? 
1 1 1    0   32   27 o   31.823   12.593   11.407   7.6906  ?    3.3801   19.352   12.912   8.3808   29.348   19.318   34.297   16.159 0.000000 0.000000     ? 
1 1 1    0   32   28 o  128.117   13.704  146.280   16.551  ?   106.797   31.500  161.338   19.453  105.746   25.623  150.488   9.7305 0.000000 0.000000     ? 
1 1 1    0   32   29 o   17.148   8.8138  -8.3171   6.1739  ?   -7.2984   6.5986 -15.4760   17.493   13.078   9.2441   21.219   15.009 -0.000000 0.000000     ? 
1 1 1    0   32   30 o   45.944   22.787   27.856   16.947  ?    27.856   16.947   0.0000   0.0000   45.944   22.787   45.944   22.787 -0.000000 0.000000     ? 
1 1 1    0   32   31 o   19.630   9.5404  -4.2699   7.2573  ?   -0.6814   13.085  -5.8642   8.7216   22.919   15.340   16.341   11.347 -0.000000 0.000000     ? 
1 1 1    0   32   32 o   30.551   11.709   9.3079   7.1650  ?    2.8750   9.2194   19.119   11.386   21.795   13.966   39.306   18.799 -0.000000 0.000000     ? 
1 1 1    0   33    1 o   79.370   9.1338   46.966   8.7615  ?    54.681   12.507   39.532   12.277   87.132   11.212   71.609   14.422 -0.000000 0.000000     ? 
1 1 1    0   33    2 o  146.608   7.0893  149.355   13.771  ?   140.366   19.392  158.502   19.561  141.952   10.310  151.264   9.7335 -0.000000 0.000000     ? 
1 1 1    0   33    3 o  196.558   6.8798  266.607   17.985  ?   290.616   25.587  243.159   25.286  205.593   9.3222  187.523   10.120 -0.000000 0.000000     ? 
1 1 1    0   33    4 o   86.727   8.1831   54.428   9.0346  ?    52.298   12.724   56.594   12.831   84.788   11.851   88.667   11.288 0.000000 0.000000     ? 
1 1 1    0   33    5 o   77.518   8.9649   44.610   8.5705  ?    43.758   12.032   45.488   12.211   76.669   12.764   78.367   12.592 0.000000 0.000000     ? 
1 1 1    0   33    6 o  157.007   6.9455  170.812   14.483  ?   179.333   20.575  162.443   20.390  161.042   9.6034  152.972   10.037 -0.000000 0.000000     ? 
1 1 1    0   33    7 o   99.104   7.9364   70.291   10.063  ?    59.949   14.058   81.158   14.411   90.851   12.145  107.356   10.220 0.000000 0.000000     ? 
1 1 1    0   33    8 o   83.744   8.4971   51.245   8.9553  ?    54.354   12.840   48.301   12.496   86.538   11.657   80.949   12.366 -0.000000 0.000000     ? 
1 1 1    0   33    9 o   28.938   11.150   8.2499   6.2277  ?    5.8132   8.5398   11.018   9.1015   25.553   14.938   32.323   16.557 0.000000 0.000000     ? 
1 1 1    0   33   10 o  147.228   9.0374  154.084   16.113  ?   156.010   28.978  153.221   19.386  146.111   15.160  148.344   9.8422 -0.000000 0.000000     ? 
1 1 1    0   33   11 o  142.183   8.8587  145.344   13.641  ?   142.114   28.389  146.314   15.555  138.589   15.803  145.777   8.0104 -0.000000 0.000000     ? 
1 1 1    0   33   12 o   89.758   10.152   54.628   9.4779  ?    49.801   10.681   72.512   20.558   83.375   9.9214   96.140   17.715 0.000000 0.000000     ? 
1 1 1    0   33   13 o   37.647   11.199   12.093   8.9074  ?  -13.3750   14.702   26.862   11.196   20.311   14.242   54.982   17.286 -0.000000 0.000000     ? 
1 1 1    0   33   14 o   60.247   12.985   33.236   9.1250  ?    35.728   11.473   28.947   15.053   67.288   14.486   53.205   21.554 -0.000000 0.000000     ? 
1 1 1    0   33   15 o   32.039   11.865   10.952   6.7028  ?    10.822   9.8453   11.064   9.1510   31.881   16.979   32.198   16.578 0.000000 0.000000     ? 
1 1 1    0   33   16 o   53.992   11.790   25.998   7.7419  ?    19.403   10.792   32.990   11.112   43.813   18.326   64.172   14.837 -0.000000 0.000000     ? 
1 1 1    0   33   17 o   57.075   13.208   29.263   8.8400  ?    31.947   13.931   27.453   11.438   58.637   19.801   55.513   17.484 -0.000000 0.000000     ? 
1 1 1    0   33   18 o   27.866   11.290   7.0323   6.8827  ?    11.135   10.015   3.3606   9.4745   32.095   17.115   23.637   14.728 -0.000000 0.000000     ? 
1 1 1    0   33   19 o  105.466   9.9535   83.538   12.500  ?    81.713   21.058   84.531   15.532  102.463   16.638  108.470   10.930 0.000000 0.000000     ? 
1 1 1    0   33   20 o   19.264   11.164  -6.8922   3.4569  ?    3.3254   4.7065 -18.8616   5.0940   19.264   11.164   19.264   11.164 -0.000000 0.000000     ? 
1 1 1    0   33   21 o  127.069   7.8145  116.210   12.977  ?   105.348   18.804  126.088   17.931  120.632   11.886  133.506   10.148 0.000000 0.000000     ? 
1 1 1    0   33   22 f   36.717   13.158   15.275   8.1259  ?    7.4483   18.990   17.029   8.9905   32.166   20.383   41.269   16.647 0.000000 0.000000     ? 
1 1 1    0   33   23 o   98.817   13.725   84.318   13.226  ?    72.452   25.570   88.653   15.454   86.721   25.316  110.913   10.611 0.000000 0.000000     ? 
1 1 1    0   33   24 o   91.988   9.1423   65.016   10.359  ?    57.528   15.240   71.446   14.123   85.417   14.577   98.559   11.039 0.000000 0.000000     ? 
1 1 1    0   33   25 o  168.398   7.3591  203.564   16.431  ?   210.296   22.718  196.179   23.793  171.829   9.9330  164.966   10.861 -0.000000 0.000000     ? 
1 1 1    0   33   26 o   23.439   14.328   4.6189   8.5689  ?    0.0000   0.0000   4.6189   8.5689   23.439   14.328   23.439   14.328 0.000000 0.000000     ? 
1 1 1    0   33   27 o   75.186   14.980   54.579   11.491  ?    54.335   13.092   55.396   23.986   83.868   12.443   66.505   27.253 -0.000000 0.000000     ? 
1 1 1    0   33   28 o   48.829   12.949   25.090   8.1087  ?    21.813   12.133   27.735   10.901   43.336   19.500   54.321   17.043 0.000000 0.000000     ? 
1 1 1    0   33   29 o   22.539   10.467   1.0755   7.4696  ?   -0.9073   9.2046   4.8993   12.783   19.382   12.939   25.695   16.457 0.000000 0.000000     ? 
1 1 1    0   33   30 o   23.175   10.819  -0.0339   8.0064  ?   -4.8722   9.7814   9.7891   13.937   17.603   12.174   28.747   17.890 0.000000 0.000000     ? 
1 1 1    0   34    0 o  135.236   10.095  126.491   18.077  ?    0.0000   0.0000  126.491   18.077  135.236   10.095  135.236   10.095 0.000000 0.000000     ? 
1 1 1    0   34    1 o   21.870   9.3221   2.5058   5.3449  ?    6.8845   7.4000  -2.2699   7.7283   26.140   14.449   17.600   11.783 0.000000 0.000000     ? 
1 1 1    0   34    2 o   32.061   10.042   7.5681   6.2971  ?   -4.2290   8.8631   19.593   8.9483   17.851   12.143   46.272   15.997 -0.000000 0.000000     ? 
1 1 1    0   34    3 o  108.307   7.8322   84.461   10.819  ?   101.230   15.378   68.025   15.225  120.098   9.6914   96.516   12.306 0.000000 0.000000     ? 
1 1 1    0   34    4 o   22.210   9.1940   0.2269   5.5829  ?   -9.5500   7.9782   9.6083   7.8152   14.267   10.100   30.154   15.366 -0.000000 0.000000     ? 
1 1 1    0   34    5 o  263.798   7.0736  482.490   24.885  ?   439.993   34.775  527.091   35.625  251.546   10.347  276.052   9.6483 0.000000 0.000000     ? 
1 1 1    0   34    6 o   74.478   11.907   45.208   10.020  ?    43.257   16.194   46.419   12.754   70.550   19.774   78.406   13.269 0.000000 0.000000     ? 
1 1 1    0   34    7 o  220.347   6.9568  336.757   20.465  ?   329.303   28.715  344.451   29.173  217.829   9.8741  222.865   9.8025 0.000000 0.000000     ? 
1 1 1    0   34    8 o  152.657   7.1333  162.939   14.454  ?   160.141   20.595  165.654   20.290  151.243   10.261  154.071   9.9126 -0.000000 0.000000     ? 
1 1 1    0   34    9 o  125.592   7.4087  111.588   12.226  ?   103.348   17.545  119.366   17.046  120.636   11.057  130.547   9.8642 -0.000000 0.000000     ? 
1 1 1    0   34   10 o   36.159   10.892   12.556   6.8140  ?    21.414   9.2957   2.2694   10.018   48.962   15.983   23.356   14.802 0.000000 0.000000     ? 
1 1 1    0   34   11 o  190.755   8.6739  247.120   20.463  ?   287.472   37.365  229.831   24.457  199.916   14.095  181.594   10.113 -0.000000 0.000000     ? 
1 1 1    0   34   12 o  111.056   10.546   87.706   15.384  ?    87.706   15.384   0.0000   0.0000  111.056   10.546  111.056   10.546 0.000000 0.000000     ? 
1 1 1    0   34   13 o  218.471   9.3239  351.515   24.540  ?   316.537   43.687  367.639   29.661  206.984   15.954  229.958   9.6551 -0.000000 0.000000     ? 
1 1 1    0   34   14 o   49.806   12.430   27.749   9.2503  ?    10.608   17.496   34.399   10.898   33.673   20.533   65.939   14.016 0.000000 0.000000     ? 
1 1 1    0   34   15 o   78.185   14.538   63.464   14.460  ?    86.838   18.774   29.368   22.674  108.125   13.516   48.246   25.744 -0.000000 0.000000     ? 
1 1 1    0   34   16 o   31.725   12.634   10.056   9.2335  ?    15.788   11.110  -2.7442   16.602   37.779   18.499   25.671   17.213 -0.000000 0.000000     ? 
1 1 1    0   34   17 o   64.143   10.955   39.751   9.3525  ?    12.460   13.576   64.401   12.903   33.796   19.224   94.490   10.513 0.000000 0.000000     ? 
1 1 1    0   34   18 o   78.644   10.759   51.353   9.2877  ?    33.547   13.563   67.077   12.745   60.580   19.012   96.709   10.076 0.000000 0.000000     ? 
1 1 1    0   34   19 o   36.124   10.858   13.569   6.5354  ?    20.391   8.6817   4.6488   9.9282   47.431   15.423   24.817   15.289 -0.000000 0.000000     ? 
1 1 1    0   34   20 o  106.854   9.7803   86.874   12.593  ?    87.143   15.716   86.391   21.048  109.326   10.971  104.383   16.194 -0.000000 0.000000     ? 
1 1 1    0   34   21 o   65.042   11.532   36.498   8.6972  ?    40.017   12.116   32.757   12.492   70.256   14.574   59.829   17.876 -0.000000 0.000000     ? 
1 1 1    0   34   22 o  125.113   8.9929  115.004   14.080  ?   123.666   23.720  110.291   17.495  127.021   14.400  123.204   10.776 0.000000 0.000000     ? 
1 1 1    0   34   23 o   21.499   9.6384   1.8166   6.3198  ?   -3.5582   9.7760   5.6755   8.2834   18.726   12.743   24.272   14.465 0.000000 0.000000     ? 
1 1 1    0   34   24 o   24.164   10.346   5.4124   6.2644  ?    3.1582   9.7797   6.9809   8.1577   22.820   14.528   25.507   14.735 0.000000 0.000000     ? 
1 1 1    0   34   25 o   81.368   15.133   61.028   12.338  ?    59.408   14.103   66.312   25.471   87.514   12.820   75.222   27.417 -0.000000 0.000000     ? 
1 1 1    0   34   26 o   69.224   15.481   47.077   11.304  ?    55.047   23.913   44.783   12.828   64.794   27.295   73.654   14.616 0.000000 0.000000     ? 
1 1 1    0   34   27 o   30.888   12.441   12.358   8.0267  ?    12.933   10.102   11.374   13.219   31.842   17.122   29.934   18.054 -0.000000 0.000000     ? 
1 1 1    0   35    1 o   89.737   10.004   58.330   10.838  ?    72.852   18.124   50.247   13.522   98.065   14.768   81.409   13.500 -0.000000 0.000000     ? 
1 1 1    0   35    2 o   97.870   8.2594   69.922   10.273  ?    59.895   14.451   80.167   14.607   89.801   12.738  105.939   10.518 -0.000000 0.000000     ? 
1 1 1    0   35    3 o   20.560   9.2038  -1.7130   5.6606  ?    7.1775   8.9412  -7.6601   7.3128   27.017   15.505   14.103   9.9209 0.000000 0.000000     ? 
1 1 1    0   35    4 o   17.480   8.3613  -3.4411   5.8078  ?   -5.4556   8.2849  -1.4947   8.1437   16.419   11.317   18.540   12.311 0.000000 0.000000     ? 
1 1 1    0   35    5 o  143.530   9.6178  158.033   16.339  ?   126.599   27.404  175.372   20.353  128.778   16.629  158.282   9.6693 0.000000 0.000000     ? 
1 1 1    0   35    6 o  126.995   10.556  114.601   17.696  ?   114.601   17.696   0.0000   0.0000  126.995   10.556  126.995   10.556 -0.000000 0.000000     ? 
1 1 1    0   35    7 o   22.577   14.071   3.0519   8.6559  ?    3.0519   8.6559   0.0000   0.0000   22.577   14.071   22.577   14.071 -0.000000 0.000000     ? 
1 1 1    0   35    8 o   58.200   18.109   30.538   12.388  ?    30.538   12.388   0.0000   0.0000   58.200   18.109   58.200   18.109 -0.000000 0.000000     ? 
1 1 1    0   35    9 o   27.007   11.820   5.0967   8.6727  ?    8.5971   10.417  -2.8078   15.654   29.087   16.717   24.926   16.714 -0.000000 0.000000     ? 
1 1 1    0   35   10 o   72.913   14.455   40.672   11.130  ?    64.897   22.236   32.573   12.857   85.435   22.459   60.390   18.203 -0.000000 0.000000     ? 
1 1 1    0   35   11 o   22.680   11.011  -6.7701   7.3480  ?   -9.8788   8.1334   7.0331   17.139   14.274   10.123   31.085   19.557 0.000000 0.000000     ? 
1 1 1    0   35   12 o  119.990   8.7190  100.792   13.862  ?   100.792   13.862   0.0000   0.0000  119.990   8.7190  119.990   8.7190 0.000000 0.000000     ? 
1 1 1    0   35   13 o   42.045   15.851   17.037   8.3684  ?    17.037   8.3684   0.0000   0.0000   42.045   15.851   42.045   15.851 0.000000 0.000000     ? 
1 1 1    0   35   14 o   33.004   15.755   11.734   7.9936  ?    11.734   7.9936   0.0000   0.0000   33.004   15.755   33.004   15.755 0.000000 0.000000     ? 
1 1 1    0   35   15 o   48.530   12.294   23.176   7.8066  ?    30.438   11.218   16.357   10.871   59.065   16.371   37.996   18.347 0.000000 0.000000     ? 
1 1 1    0   35   16 o  143.376   7.4419  147.944   14.130  ?   144.183   19.954  151.728   20.013  141.396   10.660  145.355   10.387 0.000000 0.000000     ? 
1 1 1    0   35   17 o   51.079   12.495   25.564   7.8531  ?    28.453   10.760   22.271   11.488   56.488   16.366   45.669   18.885 -0.000000 0.000000     ? 
1 1 1    0   35   18 o   44.833   12.979   21.238   7.6822  ?    21.220   10.295   21.262   11.539   45.619   17.688   44.047   18.998 -0.000000 0.000000     ? 
1 1 1    0   35   19 o  193.370   7.2201  268.236   18.568  ?   250.249   26.270  286.191   26.248  186.376   10.587  200.364   9.8205 0.000000 0.000000     ? 
1 1 1    0   35   20 o   63.598   11.118   34.771   8.1779  ?    35.827   12.185   33.906   11.031   63.881   16.453   63.314   14.959 0.000000 0.000000     ? 
1 1 1    0   35   21 o  128.611   7.7440  121.597   13.041  ?   138.999   18.837  105.581   18.071  138.256   10.289  118.965   11.577 0.000000 0.000000     ? 
1 1 1    0   35   22 o   36.728   12.009   15.506   7.2389  ?    9.2258   10.688   20.829   9.8395   28.543   16.700   44.914   17.261 0.000000 0.000000     ? 
1 1 1    0   35   23 o  188.552   10.129  258.968   25.449  ?    0.0000   0.0000  258.968   25.449  188.552   10.129  188.552   10.129 0.000000 0.000000     ? 
1 1 1    0   35   24 o   26.742   12.220   5.4290   7.8633  ?    3.9364   8.6298   12.730   19.086   22.070   13.882   31.414   20.116 -0.000000 0.000000     ? 
1 1 1    0   36    0 o   95.220   12.338   65.464   15.029  ?    65.464   15.029   0.0000   0.0000   95.220   12.338   95.220   12.338 -0.000000 0.000000     ? 
1 1 1    0   36    1 o   90.449   14.407   92.779   13.760  ?   118.022   16.492   34.936   24.964  129.322   9.6303   51.577   27.158 0.000000 0.000000     ? 
1 1 1    0   36    2 o   15.379   10.614  -4.9721   7.3430  ?   -4.9721   7.3430   0.0000   0.0000   15.379   10.614   15.379   10.614 0.000000 0.000000     ? 
1 1 1    0   36    3 o   25.919   14.900   6.6619   8.2789  ?    0.0000   0.0000   6.6619   8.2789   25.919   14.900   25.919   14.900 -0.000000 0.000000     ? 
1 1 1    0   36    4 o   97.428   11.613   69.606   14.607  ?    69.606   14.607   0.0000   0.0000   97.428   11.613   97.428   11.613 0.000000 0.000000     ? 
1 1 1    0   36    5 o   23.956   14.753   4.2383   9.2353  ?    4.2383   9.2353   0.0000   0.0000   23.956   14.753   23.956   14.753 0.000000 0.000000     ? 
1 1 1    0   36    6 o   45.829   12.115   19.119   8.4618  ?    35.852   13.097   7.1300   11.086   64.000   17.643   27.658   16.607 0.000000 0.000000     ? 
1 1 1    0   36    7 o   20.607   9.9327  -2.5378   6.8494  ?   -2.6845   7.7540  -2.0166   14.612   17.124   11.565   24.091   16.152 0.000000 0.000000     ? 
1 1 1    0   36    8 o  101.433   11.608   80.037   12.859  ?    77.908   15.224   85.338   24.019  102.924   11.383   99.941   20.234 0.000000 0.000000     ? 
1 1 1    0   36    9 o   73.339   15.520   52.469   13.327  ?    55.752   17.454   47.878   20.637   80.525   18.566   66.152   24.876 0.000000 0.000000     ? 
1 1 1    0   36   10 o   58.283   12.344   30.866   8.3875  ?    29.534   11.408   32.433   12.374   56.985   17.125   59.581   17.783 0.000000 0.000000     ? 
1 1 1    0   36   11 o   29.752   10.896   8.2536   7.5687  ?  -10.0421   13.431   16.768   9.1621   19.668   13.752   39.836   16.906 -0.000000 0.000000     ? 
1 1 1    0   36   12 o   38.003   16.612   15.444   8.8142  ?    0.0000   0.0000   15.444   8.8142   38.003   16.612   38.003   16.612 -0.000000 0.000000     ? 
1 1 1    0   36   13 o   29.350   15.625   9.7181   8.3334  ?    0.0000   0.0000   9.7181   8.3334   29.350   15.625   29.350   15.625 -0.000000 0.000000     ? 
1 1 1    0   36   14 o   23.038   10.624   2.3661   6.8330  ?   -0.2080   15.269   3.0107   7.6408   24.935   16.652   21.140   13.196 -0.000000 0.000000     ? 
1 1 1    0   36   15 o   85.298   14.682   77.774   12.978  ?    89.850   15.449   48.823   23.921  110.506   10.650   60.091   27.365 0.000000 0.000000     ? 
1 1 1    0   36   16 o  139.139   7.6793  141.986   14.129  ?   139.277   19.878  144.753   20.087  137.713   10.920  140.565   10.800 -0.000000 0.000000     ? 
1 1 1    0   36   17 o   57.010   12.358   31.298   8.4094  ?    35.290   11.333   26.407   12.545   64.636   15.031   49.385   19.620 -0.000000 0.000000     ? 
1 1 1    0   36   18 o  178.709   7.2306  231.287   17.200  ?   232.614   24.553  230.008   24.101  179.124   10.297  178.294   10.153 0.000000 0.000000     ? 
1 1 1    0   36   19 o   17.799   8.4899  -1.8407   5.7691  ?   -1.0670   8.9259  -2.3957   7.5604   18.929   12.670   16.670   11.305 0.000000 0.000000     ? 
1 1 1    0   36   20 o   77.311   10.405   50.166   9.6222  ?    49.402   13.102   51.060   14.178   77.322   13.993   77.299   15.402 -0.000000 0.000000     ? 
1 1 1    0   37    1 o   41.963   13.320   19.767   8.0086  ?    19.801   11.531   19.736   11.131   41.804   19.001   42.122   18.672 0.000000 0.000000     ? 
1 1 1    0   37    2 o   25.615   10.573   4.3128   7.0446  ?   -5.7165   10.568   12.333   9.4506   18.556   12.788   32.674   16.842 0.000000 0.000000     ? 
1 1 1    0   37    3 o  151.733   8.8367  168.981   17.052  ?   178.070   28.288  163.793   21.371  153.039   14.053  150.428   10.717 0.000000 0.000000     ? 
1 1 1    0   37    4 o   24.482   11.498  -6.4229   8.7460  ?    13.572   16.468 -14.2789   10.322   33.777   20.261   15.186   10.878 -0.000000 0.000000     ? 
1 1 1    0   37    5 o   27.828   12.094   7.4047   8.6079  ?    0.4734   17.262   9.6986   9.9306   26.455   17.680   29.201   16.509 -0.000000 0.000000     ? 
1 1 1    0   37    6 o  130.083   10.296  125.283   15.766  ?   147.372   29.702  116.618   18.603  134.385   17.259  125.781   11.232 -0.000000 0.000000     ? 
1 1 1    0   37    7 o   58.246   15.819   33.624   10.589  ?    29.005   12.264   47.155   20.990   53.850   18.777   62.642   25.464 0.000000 0.000000     ? 
1 1 1    0   37    8 o   12.688   6.4860 -13.2439   5.0735  ?   -4.4196   7.6210 -20.2675   6.7991   15.751   10.856   9.6250   7.1006 -0.000000 0.000000     ? 
1 1 1    0   37    9 o   67.000   13.380   43.847   10.253  ?    47.341   12.777   37.527   17.185   77.015   13.647   56.986   23.020 0.000000 0.000000     ? 
1 1 1    0   37   10 o   76.393   12.818   51.043   10.869  ?    52.982   18.448   50.012   13.451   73.795   21.470   78.992   14.010 -0.000000 0.000000     ? 
1 1 1    0   37   11 o   21.156   9.8291   0.4797   7.0806  ?    3.2490   8.6882  -4.9970   12.218   22.071   13.902   20.242   13.899 0.000000 0.000000     ? 
1 1 1    0   37   12 o   27.116   11.377   7.3939   7.2077  ?    11.111   10.911   4.5162   9.6007   30.496   17.279   23.735   14.805 -0.000000 0.000000     ? 
1 1 1    0   37   13 o  106.880   11.548   86.184   16.066  ?    86.184   16.066   0.0000   0.0000  106.880   11.548  106.880   11.548 0.000000 0.000000     ? 
1 1 1    0   37   14 f   23.147   13.841   5.4345   7.6363  ?    5.4345   7.6363   0.0000   0.0000   23.147   13.841   23.147   13.841 0.000000 0.000000     ? 
1 1 1    0   37   15 o   46.508   16.463   21.917   9.3416  ?    21.917   9.3416   0.0000   0.0000   46.508   16.463   46.508   16.463 0.000000 0.000000     ? 
1 1 1    0   38    0 o  118.084   16.377  107.121   24.514  ?    0.0000   0.0000  107.121   24.514  118.084   16.377  118.084   16.377 0.000000 0.000000     ? 
1 1 1    0   38    1 o   73.859   14.300   69.967   13.857  ?    83.096   16.141   33.185   27.017  104.330   11.939   43.388   25.989 0.000000 0.000000     ? 
1 1 1    0   38    2 o   38.004   15.364   14.365   10.316  ?    36.945   22.598   8.4206   11.595   48.356   25.734   27.653   16.793 -0.000000 0.000000     ? 
1 1 1    0   38    3 o   23.556   11.599  -3.8179   7.8256  ?   -6.1558   8.4439   10.415   20.834   15.753   10.990   31.359   20.430 0.000000 0.000000     ? 
1 1 1    0   38    4 o   49.799   16.630   28.372   10.882  ?    46.550   23.276   23.288   12.310   55.553   26.844   44.046   19.638 -0.000000 0.000000     ? 
1 1 1    0   38    5 o   30.881   12.412   12.147   8.0783  ?    13.934   11.128   10.156   11.745   32.838   17.871   28.924   17.230 0.000000 0.000000     ? 
1 1 1    0   38    6 f   20.659   9.3852   0.1799   6.4159  ?    7.0701   8.8621  -7.4095   9.3008   25.235   14.997   16.082   11.288 0.000000 0.000000     ? 
1 1 1    0   38    7 o   32.917   13.011   13.400   9.1791  ?    6.0456   12.631   21.630   13.362   25.780   16.451   40.054   20.163 0.000000 0.000000     ? 
1 1 1    0   38    8 o   29.507   12.228   11.161   8.1739  ?    12.365   10.272   9.0825   13.497   30.942   17.052   28.072   17.530 0.000000 0.000000     ? 
1 1 1    1    0    2 o  2053.95   32.693 28217.62  896.865  360.000 25643.80  1217.73 31268.88  1325.87  1951.99   46.570  2155.91   45.898 -0.000000 0.000000  0.59 
1 1 1    1    0    3 o  757.294   10.048  3849.95  101.963  270.000  3962.88  145.477  3740.91  142.950  768.223   14.129  746.365   14.291 -0.000000 0.000000  1.00 
1 1 1    1    0    4 o  271.232   6.5353  495.195   23.710  360.000  486.164   33.468  504.296   33.596  268.733   9.3102  273.731   9.1738 0.000000 0.000000  0.98 
1 1 1    1    0    5 o  1962.39   22.086 25929.46  580.879   90.000 25261.48  812.400 26628.19  830.887  1936.51   31.296  1988.27   31.173 -0.000000 0.000000  1.00 
1 1 1    1    0    6 o  437.280   7.5063  1285.21   43.967  180.000  1290.16   62.238  1280.28   62.120  438.123   10.605  436.438   10.626 0.000000 0.000000  0.75 
1 1 1    1    0    7 o  445.681   7.5655  1334.93   45.167  270.000  1334.45   63.870  1335.42   63.882  445.599   10.700  445.763   10.698 -0.000000 0.000000  1.00 
1 1 1    1    0    8 o  1033.05   12.611  7169.72  174.619  180.000  7216.02  247.512  7123.84  246.389  1036.38   17.817  1029.72   17.851 0.000000 0.000000  1.00 
1 1 1    1    0    9 o  324.236   6.8311  707.098   29.642   90.000  727.107   42.066  687.364   41.775  328.814   9.5562  319.658   9.7640 -0.000000 0.000000  0.92 
1 1 1    1    0   10 o  983.268   12.141  6493.91  160.002   0.0000  6405.63  225.193  6583.90  227.375  976.511   17.205  990.024   17.134 0.000000 0.000000  1.00 
1 1 1    1    0   11 o  776.601   10.241  4050.49  106.589  270.000  4002.16  150.145  4099.60  151.340  771.923   14.513  781.279   14.453 -0.000000 0.000000  1.00 
1 1 1    1    0   12 o  2349.41   36.976 37157.08  1164.54  180.000   0.0000   0.0000 37157.08  1164.54  2349.41   36.976  2349.41   36.976 0.000000 0.000000  1.00 
1 1 1    1    0   13 o  1185.23   17.263  9413.13  258.153   90.000  9549.75  449.663  9345.97  315.288  1191.07   28.182  1179.38   19.944 0.000000 0.000000  1.00 
1 1 1    1    0   14 o  1400.66   23.022 13189.09  432.250  360.000 13189.09  432.250   0.0000   0.0000  1400.66   23.022  1400.66   23.022 0.000000 0.000000  1.00 
1 1 1    1    0   15 o  877.339   13.619  5127.07  150.691  270.000  5324.55  264.136  5031.78  183.480  889.346   22.174  865.331   15.820 -0.000000 0.000000  1.00 
1 1 1    1    0   16 o   93.603   6.3833   60.421   7.8376  180.000   58.044   11.056   62.822   11.113   91.650   9.2065   95.557   8.8445 -0.000000 0.000000  0.12 
1 1 1    1    0   17 o   38.035   8.8173   12.436   4.0100   90.000   11.336   5.7307   13.492   5.6131   35.592   13.016   40.477   11.899 0.000000 0.000000  0.30 
1 1 1    1    0   18 o  506.306   8.0731  1723.96   54.762  180.000  1720.03   77.304  1727.92   77.587  505.728   11.409  506.885   11.425 -0.000000 0.000000  0.97 
1 1 1    1    0   19 o  847.046   10.929  4829.89  124.071   90.000  4862.60  175.954  4797.54  174.975  849.903   15.446  844.189   15.465 0.000000 0.000000  1.00 
1 1 1    1    0   20 o  343.421   7.0125  793.843   32.241   0.0000  796.607   45.690  791.102   45.501  344.017   9.9205  342.824   9.9139 0.000000 0.000000  0.93 
1 1 1    1    0   21 o  178.260   6.3802  214.966   15.163  270.000  220.062   21.538  209.958   21.351  180.382   8.9524  176.137   9.0929 0.000000 0.000000  0.91 
1 1 1    1    0   22 o   26.339   8.9512   6.6144   3.6945  360.000   8.5955   5.5906   5.0786   4.9225   29.796   13.234   22.883   12.057 0.000000 0.000000  0.40 
1 1 1    1    0   23 o  495.036   8.0112  1648.50   53.130  270.000  1645.29   75.020  1651.74   75.256  494.552   11.323  495.521   11.336 -0.000000 0.000000  1.00 
1 1 1    1    0   24 o   22.697   7.9797   4.2748   3.4980  360.000   8.2126   4.8143  -0.1291   5.0913   29.512   12.229   15.883   10.254 -0.000000 0.000000  0.06 
1 1 1    1    0   25 o   81.873   11.093   55.333   9.2081  270.000   37.611   15.990   64.125   11.263   67.195   20.335   96.551   8.8691 0.000000 0.000000  0.38 
1 1 1    1    0   26 o  138.435   8.1069  131.066   13.858  180.000  131.874   24.257  130.675   16.884  138.229   13.370  138.641   9.1716 0.000000 0.000000  0.34 
1 1 1    1    0   27 o  826.373   13.161  4565.13  137.171  270.000  4699.38  239.836  4499.86  167.222  834.781   21.452  817.965   15.254 -0.000000 0.000000  1.00 
1 1 1    1    0   28 o  547.422   10.367  2025.38   71.718  180.000  1992.58  123.373  2042.12   88.141  543.709   16.955  551.135   11.936 -0.000000 0.000000  1.00 
1 1 1    1    0   29 o  232.137   6.6539  363.280   20.619  270.000  341.259   28.839  386.306   29.490  224.882   9.6009  239.392   9.2153 -0.000000 0.000000  0.98 
1 1 1    1    0   30 o  125.447   6.8098  107.364   11.281  180.000   99.046   15.685  116.278   16.237  120.273   9.8758  130.622   9.3789 -0.000000 0.000000  0.61 
1 1 1    1    0   31 o   49.793   10.060   21.318   6.2502  270.000   29.909   8.7725   12.462   8.9074   63.987   11.264   35.599   16.672 -0.000000 0.000000  0.72 
1 1 1    1    0   32 o  164.745   6.8379  184.097   14.861  180.000  215.740   21.466  154.971   20.594  178.602   9.0129  150.887   10.286 0.000000 0.000000  0.29 
1 1 1    1    0   33 o  323.234   7.0636  703.644   30.556   90.000  707.421   43.027  699.801   43.401  324.121   9.9181  322.347   10.060 -0.000000 0.000000  0.32 
1 1 1    1    0   34 o  201.164   9.2888  269.336   23.357  180.000  258.040   28.317  293.379   41.312  195.095   10.899  207.232   15.045 -0.000000 0.000000  0.99 
1 1 1    1    0   35 o  676.975   9.5345  3086.54   86.489   90.000  3025.47  121.921  3148.41  122.711  670.206   13.575  683.743   13.392 0.000000 0.000000  1.00 
1 1 1    1    0   36 o  236.063   6.9712  377.291   21.852  360.000  328.511   30.693  427.433   31.119  220.371   10.437  251.756   9.2439 0.000000 0.000000  0.01 
1 1 1    1    0   37 o  246.370   6.8600  409.954   22.581  270.000  402.382   32.179  417.300   31.694  244.090   9.8653  248.651   9.5350 0.000000 0.000000  0.59 
1 1 1    1    0   38 o  135.740   9.8061  125.804   17.640  ?   125.804   17.640   0.0000   0.0000  135.740   9.8061  135.740   9.8061 -0.000000 0.000000     ? 
1 1 1    1    0   39 o  372.596   7.4043  936.440   36.935  ?   946.589   52.617  926.581   51.859  374.586   10.491  370.605   10.451 0.000000 0.000000     ? 
1 1 1    1    0   40 o   41.400   17.552   16.429   9.8778  ?    16.429   9.8778   0.0000   0.0000   41.400   17.552   41.400   17.552 0.000000 0.000000     ? 
1 1 1    1    0   41 o   23.248   9.7745   2.2467   5.5610  ?   -2.0104   7.3338   8.0054   8.5298   17.606   11.688   28.890   15.670 -0.000000 0.000000     ? 
1 1 1    1    0   42 o   59.084   10.913   28.482   7.4490  ?    24.543   11.138   31.669   10.019   53.194   17.569   64.973   12.950 0.000000 0.000000     ? 
1 1 1    1    0   43 o  128.494   7.3219  114.526   12.279  ?   131.353   17.238   97.191   17.496  138.633   9.3686  118.355   11.255 -0.000000 0.000000     ? 
1 1 1    1    0   44 o   94.868   8.1413   64.087   9.8042  ?    69.022   13.349   58.308   14.446   99.521   10.249   90.214   12.652 -0.000000 0.000000     ? 
1 1 1    1    0   45 o  164.251   6.9868  184.173   15.250  ?   178.292   21.004  190.731   22.178  161.485   9.7791  167.017   9.9816 -0.000000 0.000000     ? 
1 1 1    1    0   46 o  121.227   7.6429  103.945   11.855  ?    82.621   17.101  123.677   16.450  108.195   12.181  134.258   9.2350 0.000000 0.000000     ? 
1 1 1    1    0   47 o   65.807   10.465   34.255   7.9593  ?    29.519   11.729   38.298   10.836   59.529   16.953   72.086   12.276 0.000000 0.000000     ? 
1 1 1    1    0   48 o   38.746   12.119   14.990   6.6399  ?    14.286   10.085   15.529   8.8218   37.397   17.714   40.094   16.544 0.000000 0.000000     ? 
1 1 1    1    0   49 o   93.613   8.8283   64.425   10.086  ?    73.341   13.610   53.566   15.020  102.357   10.142   84.870   14.453 -0.000000 0.000000     ? 
1 1 1    1    0   50 o  ?   ?  -23.6882   3.1773  ?  -23.6882   3.1773   0.0000   0.0000  ?   ?   ?   ?  -0.000000 0.000000     ? 
1 1 1    1    0   51 o   20.088   9.4948  -4.0874   6.9436  ?   -8.4242   9.1230   1.8840   10.705   16.276   11.371   23.899   15.209 0.000000 0.000000     ? 
1 1 1    1    0   52 o   21.909   9.8517  -1.3603   6.2686  ?    7.4718   10.373  -6.4417   7.8678   28.331   16.506   15.486   10.759 0.000000 0.000000     ? 
1 1 1    1    0   53 o   19.642   9.2182  -1.2155   6.1494  ?   -0.2543   7.4920  -3.2002   10.765   18.733   12.220   20.552   13.805 -0.000000 0.000000     ? 
1 1 1    1    0   54 o   30.671   11.924   9.9344   7.1695  ?    7.7642   11.228   11.429   9.3162   28.806   16.992   32.536   16.733 0.000000 0.000000     ? 
1 1 1    1    0   55 o   34.355   9.2269   3.2748   6.9214  ?  -17.8815   9.6143   26.036   9.9723   13.642   9.8763   55.068   15.589 0.000000 0.000000     ? 
1 1 1    1    0   56 o   16.187   7.8753  -8.4934   5.8790  ?    1.2416   8.1704 -18.9447   8.4657   20.377   13.093   11.996   8.7551 -0.000000 0.000000     ? 
1 1 1    1    0   57 o   24.171   10.248  -0.6567   6.7165  ?  -10.2872   8.7438   13.204   10.490   14.721   10.450   33.622   17.631 -0.000000 0.000000     ? 
1 1 1    1    0   58 o   28.356   11.437   7.7247   7.1142  ?    2.5124   9.4350   14.593   10.831   22.059   14.132   34.653   17.986 -0.000000 0.000000     ? 
1 1 1    1    0   59 o   15.268   7.6242  -8.5453   6.3211  ?   -4.3641   7.7390 -16.9250   10.956   15.702   10.852   14.834   10.712 -0.000000 0.000000     ? 
1 1 1    1    1    0 o  360.386   14.035  875.118   67.611  270.000   0.0000   0.0000  875.118   67.611  360.386   14.035  360.386   14.035 -0.000000 0.000000  0.98 
1 1 1    1    1    1 o  2288.42   29.798 35774.21  868.583  ?  37083.82  1082.70 33409.41  1454.90  2349.22   34.361  2227.62   48.693 121.5991 59.59595     ? 
1 1 1    1    1    2 o  1670.05   13.499 18713.29  302.320  338.000 18253.83  423.857 19189.10  431.330  1649.18   19.161  1690.91   19.018 -41.73071 26.99708  1.00 
1 1 1    1    1    3 o  1206.95   10.099  9775.13  163.481  222.100  9732.60  230.812  9817.95  231.585  1204.31   14.289  1209.58   14.274 -5.270020 20.19701  0.99 
1 1 1    1    1    4 o  686.899   6.6620  3165.70   61.377  222.600  3201.04   87.084  3130.81   86.520  690.710   9.3998  683.089   9.4431 7.620911 13.32395  0.98 
1 1 1    1    1    5 o  921.835   8.1577  5704.85  100.866  131.600  5700.96  142.623  5708.75  142.669  921.520   11.539  922.150   11.535 -0.6299438 16.31537  0.98 
1 1 1    1    1    6 o  236.268   4.4926  374.491   14.237  202.400  375.289   20.141  373.695   20.128  236.520   6.3489  236.017   6.3581 0.5026093 8.985184  0.82 
1 1 1    1    1    7 o  570.342   5.9955  2182.55   45.866  123.100  2180.13   64.838  2184.98   64.890  570.025   8.4803  570.659   8.4776 -0.6337891 11.99106  0.90 
1 1 1    1    1    8 f  1566.62   12.675 16488.86  266.342   0.9000 16453.44  376.326 16524.41  377.005  1564.94   17.928  1568.31   17.922 -3.372192 25.35026  0.99 
1 1 1    1    1    9 o  781.276   7.2576  4095.78   76.053  267.600  4064.70  107.310  4127.16  107.803  778.297   10.279  784.256   10.248 -5.958923 14.51523  0.96 
1 1 1    1    1   10 o  1171.30   9.8599  9208.82  154.899  133.900  9301.27  219.898  9117.77  218.233  1177.13   13.927  1165.46   13.960 11.67188 19.71971  0.99 
1 1 1    1    1   11 o  645.372   6.4538  2794.25   55.866   55.100  2795.60   79.020  2792.91   78.993  645.527   9.1264  645.217   9.1276 0.3103638 12.90753  0.97 
1 1 1    1    1   12 o  699.512   8.7022  3271.53   79.976  128.200  3224.16  102.835  3344.05  127.225  693.172   11.061  705.851   13.438 -12.67853 17.40444  0.96 
1 1 1    1    1   13 o  654.522   7.0254  2878.44   61.048   80.600  2846.76   92.961  2902.45   80.949  651.326   10.641  657.717   9.1759 -6.390686 14.05085  0.95 
1 1 1    1    1   14 o  656.543   8.4616  2915.01   73.005  211.500  2780.31  113.964  3008.76   95.073  643.520   13.203  669.567   10.586 -26.04688 16.92315  0.94 
1 1 1    1    1   15 o  529.013   6.2571  1876.58   43.942  211.400  1868.00   58.063  1888.08   67.227  527.622   8.2045  530.404   9.4496 -2.782043 12.51428  0.93 
1 1 1    1    1   16 o  575.891   6.0533  2226.03   46.758  162.800  2233.81   66.181  2218.28   66.071  576.896   8.5528  574.887   8.5685 2.009644 12.10661  0.98 
1 1 1    1    1   17 o  533.892   5.8330  1913.59   41.770  112.900  1896.57   58.943  1930.76   59.200  531.506   8.2680  536.278   8.2301 -4.771667 11.66596  0.92 
1 1 1    1    1   18 o  680.460   6.6662  3110.71   60.842  172.200  3096.48   85.919  3125.02   86.169  678.898   9.4354  682.021   9.4195 -3.123291 13.33244  0.97 
1 1 1    1    1   19 f  336.714   4.9244  761.222   22.240  128.400  767.104   31.473  755.356   31.431  338.014   6.9419  335.413   6.9864 2.600739 9.848859  0.94 
1 1 1    1    1   20 o  270.677   4.6822  491.873   16.999  338.300  491.328   24.031  492.418   24.049  270.526   6.6228  270.827   6.6205 -0.3000488 9.364368  0.97 
1 1 1    1    1   21 o  500.159   5.6731  1680.64   38.057  271.300  1702.62   53.956  1658.88   53.686  503.418   7.9907  496.901   8.0550 6.516235 11.34612  0.96 
1 1 1    1    1   22 o  606.633   6.2512  2472.51   50.864  342.000  2471.60   71.910  2473.41   71.956  606.523   8.8393  606.744   8.8417 -0.2219238 12.50236  0.96 
1 1 1    1    1   23 o  293.643   4.8048  578.892   18.924  320.500  585.102   26.802  572.719   26.722  295.215   6.7688  292.072   6.8211 3.143066 9.609597  0.76 
1 1 1    1    1   24 o  412.491   5.2604  1142.31   29.104  282.200  1153.62   41.227  1131.08   41.090  414.527   7.4150  410.454   7.4636 4.072662 10.52077  0.74 
1 1 1    1    1   25 o  470.033   7.1685  1488.24   44.266   10.600  1505.04   57.278  1463.31   69.750  473.417   9.0203  466.648   11.144 6.768890 14.33698  0.88 
1 1 1    1    1   26 o  575.728   6.6118  2234.05   50.544  278.400  2165.91   76.492  2286.86   67.340  567.847   10.043  583.609   8.6025 -15.76257 13.22362  0.97 
1 1 1    1    1   27 o  348.406   6.4840  814.000   29.689   7.4000  820.826   47.033  809.478   38.279  349.574   10.031  347.238   8.2188 2.335846 12.96791  0.95 
1 1 1    1    1   28 o  420.446   5.7466  1184.25   32.081  278.400  1169.79   42.343  1203.74   49.155  417.467   7.5620  423.424   8.6551 -5.957611 11.49319  0.93 
1 1 1    1    1   29 o  598.928   6.2451  2408.41   50.163   52.900  2354.98   70.520  2463.12   71.370  592.202   8.8780  605.654   8.7855 -13.45239 12.49019  0.94 
1 1 1    1    1   30 o  410.332   5.3024  1130.33   29.182  246.400  1145.81   41.388  1115.04   41.152  413.126   7.4690  407.539   7.5282 5.587738 10.60475  0.95 
1 1 1    1    1   31 o  380.072   5.1740  969.793   26.376  200.700  975.560   37.352  964.055   37.252  381.200   7.3052  378.944   7.3291 2.255768 10.34805  0.91 
1 1 1    1    1   32 o  302.232   31.631  657.956  115.841  124.900  680.775  141.913  612.390  200.536  314.854   33.604  289.610   53.598 25.24448 63.26152  0.93 
1 1 1    1    1   33 o   52.385   6.7621   19.324   4.5403  128.200   25.761   6.4018   12.808   6.4403   61.929   7.7069   42.840   11.113 19.08918 13.52412  0.65 
1 1 1    1    1   34 o  224.600   4.8114  338.741   14.480  150.200  359.317   20.625  318.742   20.333  231.333   6.6470  217.868   6.9580 13.46472 9.622715  0.90 
1 1 1    1    1   35 o  206.472   4.7567  286.355   13.170   27.300  294.086   18.672  278.700   18.580  209.249   6.6527  203.695   6.8003 5.554230 9.513341  0.31 
1 1 1    1    1   36 o  163.525   4.7868  179.633   10.499   12.700  181.763   14.877  177.519   14.819  164.492   6.7427  162.558   6.7964 1.934128 9.573657  0.80 
1 1 1    1    1   37 o  156.358   4.8134  164.404   10.079  100.700  153.043   14.197  175.948   14.311  150.898   7.0143  161.818   6.5935 -10.91916 9.626796  0.32 
1 1 1    1    1   38 o  182.832   6.7022  225.308   16.433  ?   229.057   23.179  221.519   23.302  184.372   9.3728  181.293   9.5826 3.078506 13.40431     ? 
1 1 1    1    1   39 o  227.937   5.2210  348.730   15.809  ?   343.024   20.877  356.401   24.205  225.809   6.8928  230.065   7.8437 -4.256012 10.44196     ? 
1 1 1    1    1   40 o   77.887   7.6189   41.441   7.6604  ?    39.529   12.524   42.585   9.6830   76.339   12.231   79.436   9.0880 -3.097130 15.23787     ? 
1 1 1    1    1   41 o   90.433   5.3360   55.198   6.4659  ?    52.845   9.2021   57.493   9.0873   88.514   7.7509   92.353   7.3360 -3.838326 10.67207     ? 
1 1 1    1    1   42 o  141.760   4.8751  135.493   9.2660  ?   140.542   13.159  130.528   13.050  144.390   6.7947  139.130   6.9928 5.260223 9.750212     ? 
1 1 1    1    1   43 o  135.487   4.9233  123.867   8.9469  ?   124.302   12.693  123.437   12.613  135.722   6.9726  135.252   6.9526 0.4702759 9.846622     ? 
1 1 1    1    1   44 o  320.372   5.0742  693.789   21.804  ?   692.216   30.807  695.367   30.865  320.007   7.1773  320.736   7.1746 -0.7286682 10.14833     ? 
1 1 1    1    1   45 o   81.613   5.7195   45.292   6.2146  ?    52.404   8.8988   38.520   8.6827   87.943   7.5441   75.282   8.5988 12.66025 11.43908     ? 
1 1 1    1    1   46 o  113.282   5.1442   87.247   7.7903  ?    79.280   11.034   95.166   11.000  108.053   7.6134  118.512   6.9202 -10.45889 10.28850     ? 
1 1 1    1    1   47 o   69.326   6.2238   33.018   5.7558  ?    29.478   8.2098   36.440   8.0717   65.571   9.3346   73.081   8.2344 -7.510284 12.44752     ? 
1 1 1    1    1   48 o  128.201   5.0787  111.895   8.7282  ?   107.785   12.353  115.992   12.334  125.813   7.3204  130.589   7.0415 -4.775589 10.15733     ? 
1 1 1    1    1   49 o   47.519   8.1607   15.983   5.1786  ?    20.692   7.8128   12.294   6.9162   53.626   11.222   41.411   11.851 12.21446 16.32130     ? 
1 1 1    1    1   50 o   45.532   9.1529   14.733   5.9035  ?    11.137   7.8562   19.397   8.9476   39.829   12.889   51.235   12.999 -11.40580 18.30589     ? 
1 1 1    1    1   51 o  100.922   7.4135   69.842   9.7423  ?    79.105   16.180   64.573   12.202  105.602   11.423   96.242   9.4525 9.360260 14.82701     ? 
1 1 1    1    1   52 o   37.443   8.1873   9.4196   5.3966  ?    16.962   7.1028  -0.8799   8.3002   47.807   11.262   27.078   11.887 20.72874 16.37460     ? 
1 1 1    1    1   53 o  102.289   5.8393   73.208   7.8721  ?    56.964   10.906   90.877   11.374   90.014   9.0332  114.564   7.4021 -24.55009 11.67855     ? 
1 1 1    1    1   54 o   46.333   8.6761   16.329   5.5051  ?    14.038   7.6552   18.782   7.9226   42.959   12.519   49.708   12.016 -6.749317 17.35230     ? 
1 1 1    1    1   55 f   18.092   5.9728  -4.2871   3.5826  ?   -3.0148   4.7698  -5.9340   5.4265   18.382   8.4484   17.803   8.4453 0.5796833 11.94566     ? 
1 1 1    1    1   56 f   53.956   8.7070   22.838   6.1431  ?    21.805   8.3053   24.086   9.1282   52.771   12.004   55.142   12.615 -2.370564 17.41406     ? 
1 1 1    1    1   57 o   47.391   8.6746   18.181   5.6252  ?    21.634   7.9709   14.756   7.9397   52.264   11.666   42.517   12.841 9.746307 17.34918     ? 
1 1 1    1    1   58 o   24.347   7.4854   0.6939   4.5823  ?    2.0877   6.5011  -0.6823   6.4599   25.618   10.874   23.075   10.289 2.542936 14.97070     ? 
1 1 1    1    1   59 o   25.935   7.9441   1.1358   5.2973  ?    5.7819   7.5565  -3.3539   7.4281   29.676   12.080   22.195   10.320 7.480938 15.88829     ? 
1 1 1    1    2    0 o  646.843   11.086  2789.43   90.494  270.000  2878.18  158.102  2746.18  110.360  654.231   18.048  639.454   12.879 -0.000000 0.000000  1.00 
1 1 1    1    2    1 o  323.097   7.7930  699.028   29.271   14.600  697.726   33.797  702.933   58.551  322.522   7.8126  323.672   13.487 -1.149048 15.58605  0.99 
1 1 1    1    2    2 f  1215.49   13.138  9938.80  209.983   1.3000  9826.55  330.450 10014.83  271.948  1209.57   20.368  1221.41   16.600 -11.83667 26.27564  0.99 
1 1 1    1    2    3 o  986.661   8.5843  6533.84  113.604   42.100  6572.48  161.009  6495.54  160.314  989.566   12.131  983.756   12.150 5.810364 17.16862  0.97 
1 1 1    1    2    4 o  319.298   4.7754  683.973   20.451  301.100  676.892   28.889  691.087   28.957  317.641   6.7806  320.956   6.7263 -3.314270 9.550898  0.90 
1 1 1    1    2    5 o  432.859   5.2733  1257.10   30.615   72.000  1239.54   43.183  1274.84   43.409  429.819   7.4904  435.899   7.4244 -6.079987 10.54650  0.94 
1 1 1    1    2    6 f  831.795   7.5695  4643.84   84.450   68.400  4669.47  119.646  4618.39  119.217  834.083   10.695  829.507   10.715 4.576294 15.13891  0.96 
1 1 1    1    2    7 o  1181.20   9.9277  9368.01  157.288   76.500  9383.73  222.602  9352.34  222.277  1182.19   14.038  1180.21   14.041 1.979248 19.85537  0.98 
1 1 1    1    2    8 o  790.301   7.3154  4191.10   77.545  232.300  4200.36  109.747  4181.88  109.585  791.173   10.342  789.430   10.349 1.742371 14.63082  0.97 
1 1 1    1    2    9 o  895.676   7.9928  5383.72   96.023  173.100  5385.51  135.804  5381.94  135.790  895.825   11.302  895.527   11.305 0.2978516 15.98562  0.98 
1 1 1    1    2   10 o  990.802   8.6314  6588.01  114.707  203.900  6605.24  162.382  6570.85  162.059  992.095   12.203  989.509   12.210 2.586182 17.26273  0.98 
1 1 1    1    2   11 o  1617.71   13.048 17575.66  283.122  183.000 17656.39  401.088 17495.49  399.706  1621.42   18.443  1614.01   18.463 7.406982 26.09638  0.99 
1 1 1    1    2   12 o  886.232   10.279  5294.90  119.799  219.000  5390.26  155.608  5156.13  187.718  896.162   12.946  876.303   15.971 19.85907 20.55857  0.97 
1 1 1    1    2   13 o  688.959   7.2339  3181.33   66.154  342.300  3211.33  101.337  3159.05   87.329  691.758   10.922  686.159   9.4888 5.599609 14.46786  0.95 
1 1 1    1    2   14 o  466.446   7.1003  1468.22   43.494  170.300  1419.07   68.292  1501.76   56.415  459.808   11.073  473.084   8.8905 -13.27600 14.20051  0.96 
1 1 1    1    2   15 o  429.813   5.7262  1237.82   32.677  126.000  1226.93   43.151  1252.46   50.034  427.617   7.5234  432.009   8.6346 -4.392365 11.45245  0.88 
1 1 1    1    2   16 o  387.959   5.1150  1010.05   26.617   88.300  1015.81   37.673  1004.30   37.611  389.064   7.2191  386.853   7.2483 2.211304 10.23003  0.24 
1 1 1    1    2   17 o  801.652   7.4113  4317.48   79.688  268.900  4358.81  113.032  4276.65  112.362  805.468   10.462  797.835   10.500 7.632446 14.82254  0.99 
1 1 1    1    2   18 o  364.257   5.0269  890.706   24.555   74.800  916.404   34.885  865.474   34.568  369.467   7.0395  359.046   7.1779 10.42090 10.05374  0.85 
1 1 1    1    2   19 o  735.852   7.0116  3639.34   69.197  268.400  3712.16   98.452  3568.25   97.277  743.132   9.8772  728.572   9.9544 14.55994 14.02317  0.98 
1 1 1    1    2   20 o  552.760   5.9524  2052.68   44.132  244.700  2043.99   62.360  2061.40   62.463  551.587   8.4289  553.933   8.4070 -2.345581 11.90479  0.92 
1 1 1    1    2   21 o  382.385   5.1139  982.028   26.228  236.500  973.898   37.054  990.190   37.130  380.798   7.2546  383.973   7.2095 -3.175293 10.22773  0.88 
1 1 1    1    2   22 o  535.867   5.8675  1928.81   42.173  141.800  1927.40   59.640  1930.22   59.644  535.671   8.3007  536.063   8.2952 -0.3920898 11.73507  0.96 
1 1 1    1    2   23 o  587.162   6.1525  2316.17   48.454  229.200  2313.66   68.504  2318.69   68.545  586.843   8.7031  587.480   8.6988 -0.6376953 12.30494  0.98 
1 1 1    1    2   24 f  412.805   5.2676  1144.01   29.166  351.500  1149.59   41.278  1138.44   41.216  413.812   7.4368  411.797   7.4620 2.014557 10.53511  0.88 
1 1 1    1    2   25 o  235.143   5.9628  370.306   18.445   96.900  366.553   23.803  375.947   29.181  233.681   7.5941  236.606   9.1950 -2.925156 11.92558  0.84 
1 1 1    1    2   26 o  113.170   5.3271   85.996   8.0786  246.600   90.758   11.470   81.308   11.380  116.282   7.3539  110.057   7.7093 6.224792 10.65429  0.88 
1 1 1    1    2   27 o  408.974   6.8166  1122.60   36.627  248.000  1126.95   58.014  1119.71   47.230  409.574   10.560  408.373   8.6225 1.200500 13.63327  0.95 
1 1 1    1    2   28 o  410.237   5.7152  1131.35   31.116   22.100  1140.95   41.216  1118.62   47.448  412.294   7.4531  408.180   8.6664 4.113800 11.43047  0.92 
1 1 1    1    2   29 o  209.149   4.6592  293.572   13.070   73.900  290.217   18.451  296.949   18.516  207.949   6.6153  210.349   6.5627 -2.399231 9.318316  0.81 
1 1 1    1    2   30 o  391.542   5.2188  1029.20   27.408  145.500  1037.25   38.795  1021.17   38.725  393.073   7.3583  390.012   7.4027 3.061432 10.43768  0.95 
1 1 1    1    2   31 o  277.614   4.8221  517.341   17.956  226.500  515.204   25.389  519.478   25.397  277.040   6.8325  278.188   6.8064 -1.147644 9.644207  0.89 
1 1 1    1    2   32 o  116.185   4.8737   90.706   7.5819  268.700   97.144   10.748   84.329   10.697  120.296   6.6610  112.074   7.1162 8.222641 9.747314  0.92 
1 1 1    1    2   33 o  148.652   4.7366  148.351   9.4434  186.100  150.458   13.441  146.297   13.271  149.694   6.6942  147.609   6.7028 2.084549 9.473128  0.90 
1 1 1    1    2   34 o  370.008   5.8949  921.929   28.917  107.600  906.086   44.198  933.785   38.237  367.167   8.9746  372.848   7.6458 -5.681366 11.78989  0.95 
1 1 1    1    2   35 o  181.258   4.7564  220.668   11.563   39.600  224.471   16.406  216.914   16.299  182.812   6.6909  179.705   6.7619 3.106857 9.512708  0.86 
1 1 1    1    2   36 o  136.272   14.768  125.499   25.905  235.400  164.126   39.697   96.849   34.188  155.377   19.048  117.166   22.573 38.21066 29.53586  0.92 
1 1 1    1    2   37 o  335.894   5.4537  757.053   24.328  350.600  770.001   37.250  747.422   32.126  338.334   8.2083  333.454   7.1829 4.880341 10.90735  0.96 
1 1 1    1    2   38 o  152.403   6.2042  156.414   12.484  ?   156.300   16.279  156.576   19.452  152.393   7.9643  152.413   9.5150 -0.1980591E-01 12.40831     ? 
1 1 1    1    2   39 o  318.577   6.5116  687.589   27.244  ?   668.552   42.828  700.529   35.309  314.666   10.147  322.488   8.1630 -7.821533 13.02328     ? 
1 1 1    1    2   40 o  115.469   5.9104   89.847   9.1461  ?    95.187   13.101   84.770   12.774  118.824   8.2201  112.114   8.4947 6.710358 11.82073     ? 
1 1 1    1    2   41 o   63.798   6.0663   27.489   5.1898  ?    27.542   7.4237   27.437   7.2582   63.854   8.6678   63.742   8.4894 0.1124954 12.13261     ? 
1 1 1    1    2   42 o  173.550   4.7978  203.061   11.168  ?   202.402   15.851  203.710   15.738  173.265   6.8204  173.834   6.7497 -0.5684052 9.595625     ? 
1 1 1    1    2   43 o  147.643   4.8704  147.060   9.6442  ?   149.646   13.734  144.544   13.546  148.925   6.8754  146.361   6.9003 2.563950 9.740893     ? 
1 1 1    1    2   44 o  114.578   5.0849   88.748   7.8139  ?    89.094   11.138   88.413   10.965  114.793   7.2341  114.364   7.1479 0.4290848 10.16977     ? 
1 1 1    1    2   45 o   74.168   5.8294   37.395   5.7925  ?    35.601   8.2318   39.155   8.1524   72.377   8.4795   75.958   8.0018 -3.581184 11.65887     ? 
1 1 1    1    2   46 o  123.932   5.0485  104.138   8.3908  ?   106.645   11.932  101.685   11.802  125.416   7.0932  122.447   7.1856 2.968727 10.09690     ? 
1 1 1    1    2   47 o   29.924   7.2727   4.0515   4.0612  ?    10.257   5.8033  -1.9040   5.6852   38.040   10.845   21.808   9.6929 16.23236 14.54547     ? 
1 1 1    1    2   48 o   59.208   6.8245   24.598   5.2339  ?    20.251   7.3265   29.129   7.4796   53.206   10.638   65.210   8.5515 -12.00368 13.64906     ? 
1 1 1    1    2   49 o   20.554   6.5491  -4.7464   4.0778  ?    0.8275   5.7924 -10.2233   5.7418   24.644   10.352   16.464   8.0252 8.180513 13.09816     ? 
1 1 1    1    2   50 o   76.073   6.9118   40.299   7.0131  ?    45.454   9.9855   35.280   9.8519   81.040   9.1863   71.106   10.330 9.934502 13.82359     ? 
1 1 1    1    2   51 o   76.860   8.3868   40.319   8.3854  ?    49.564   14.105   35.266   10.428   83.073   12.659   70.647   11.005 12.42654 16.77369     ? 
1 1 1    1    2   52 o   39.058   8.9324   11.101   5.3211  ?    11.878   6.9196   9.9751   8.3237   40.109   11.960   38.007   13.271 2.102066 17.86478     ? 
1 1 1    1    2   53 o   55.600   7.8693   22.883   5.7519  ?    14.410   7.9742   32.074   8.3047   43.695   12.790   67.505   9.1719 -23.81062 15.73859     ? 
1 1 1    1    2   54 o   55.431   8.0345   23.023   5.7728  ?    24.654   8.2704   21.473   8.0616   57.503   11.125   53.360   11.595 4.143398 16.06902     ? 
1 1 1    1    2   55 o  ?   ?  -21.2546   1.9241  ?  -19.6964   2.4089 -24.0004   3.1978  ?   ?   ?   ?       ?      ?     ? 
1 1 1    1    2   56 o   35.920   8.7802   9.0788   5.5018  ?    3.7283   7.8635   14.210   7.7005   29.570   12.212   42.270   12.619 -12.70023 17.56048     ? 
1 1 1    1    2   57 o   36.497   8.9605   10.343   5.3894  ?    11.432   7.3578   9.0811   7.9164   37.956   12.484   35.038   12.857 2.918030 17.92109     ? 
1 1 1    1    2   58 o   53.436   8.0375   23.265   5.8055  ?    13.737   8.1655   33.004   8.2556   40.343   13.146   66.529   9.2515 -26.18546 16.07503     ? 
1 1 1    1    2   59 o   67.656   7.5726   36.793   6.8646  ?    36.927   9.9276   36.671   9.5024   67.504   10.965   67.809   10.448 -0.3054733 15.14517     ? 
1 1 1    1    3    0 o  1603.88   22.657 17505.81  460.420   90.000 16780.58  783.592 17888.21  569.004  1576.99   37.092  1630.77   26.028 -0.000000 0.000000  1.00 
1 1 1    1    3    1 f  491.635   6.4232  1621.91   42.356  330.200  1630.81   59.974  1613.05   59.827  492.981   9.0700  490.289   9.0974 2.692413 12.84630  0.44 
1 1 1    1    3    2 o  606.216   7.1445  2466.51   58.093  314.600  2458.21   82.093  2474.83   82.218  605.194   10.113  607.237   10.095 -2.043396 14.28899  0.85 
1 1 1    1    3    3 o  438.406   5.2961  1289.55   31.143  349.600  1296.90   44.090  1282.23   43.995  439.654   7.4766  437.159   7.5031 2.494659 10.59227  0.84 
1 1 1    1    3    4 o  366.307   4.9745  900.222   24.438  143.100  882.644   34.468  917.993   34.656  362.710   7.0848  369.904   6.9849 -7.193817 9.949026  0.93 
1 1 1    1    3    5 o  319.255   4.7803  683.772   20.470  241.600  685.173   28.951  682.372   28.948  319.582   6.7539  318.928   6.7670 0.6539307 9.560671  0.90 
1 1 1    1    3    6 o  552.156   6.3766  2050.80   46.734   32.800  2082.96   62.053  2008.64   71.037  557.191   8.3030  547.120   9.6800 10.07104 12.75314  0.96 
1 1 1    1    3    7 o  281.186   4.6457  530.377   17.521  162.600  533.094   24.791  527.665   24.768  281.906   6.5563  280.466   6.5838 1.439392 9.291490  0.86 
1 1 1    1    3    8 o  349.253   4.9114  818.249   23.007  246.400  811.930   32.507  824.591   32.567  347.902   6.9662  350.604   6.9253 -2.702606 9.822822  0.94 
1 1 1    1    3    9 o  280.051   4.6568  526.086   17.492   67.500  526.586   24.756  525.588   24.720  280.184   6.5874  279.918   6.5841 0.2657166 9.313655  0.73 
1 1 1    1    3   10 o  591.702   6.1303  2348.68   48.652  308.200  2370.96   68.992  2326.64   68.618  594.493   8.6522  588.910   8.6869 5.583252 12.26064  0.96 
1 1 1    1    3   11 o  752.727   7.6769  3814.99   76.744  354.000  3901.68  102.277  3703.29  116.096  762.576   9.9994  742.878   11.651 19.69843 15.35383  0.97 
1 1 1    1    3   12 o  917.967   9.4129  5655.23  115.883  299.100  5779.47  165.118  5534.64  162.676  927.903   13.267  908.031   13.357 19.87244 18.82580  0.99 
1 1 1    1    3   13 o  770.805   8.8827  4021.37   86.647  342.200  3887.35  148.538  4090.50  106.677  760.867   14.555  780.743   10.187 -19.87592 17.76546  0.97 
1 1 1    1    3   14 o  462.362   6.3069  1434.48   39.110  352.400  1410.15   55.118  1459.17   55.504  458.411   8.9642  466.314   8.8741 -7.902588 12.61377  0.94 
1 1 1    1    3   15 o  846.606   8.3073  4809.04   93.345  348.700  4784.14  123.251  4842.52  142.949  844.119   10.886  849.093   12.552 -4.973389 16.61461  0.98 
1 1 1    1    3   16 o  719.471   6.8942  3475.98   66.530   36.700  3490.79   94.214  3461.25   93.962  721.000   9.7422  717.942   9.7575 3.057800 13.78834  0.98 
1 1 1    1    3   17 o  303.653   4.7785  618.865   19.461   64.700  629.988   27.591  607.853   27.453  306.369   6.7142  300.936   6.8013 5.433411 9.557089  0.87 
1 1 1    1    3   18 o  452.151   5.4180  1372.81   32.857  173.900  1388.87   46.587  1356.91   46.348  454.784   7.6372  449.516   7.6870 5.267975 10.83591  0.89 
1 1 1    1    3   19 f  332.241   4.8954  741.120   21.815   27.600  749.343   30.907  732.958   30.794  334.079   6.8974  330.403   6.9486 3.675629 9.790705  0.95 
1 1 1    1    3   20 o  747.374   7.0843  3755.69   71.017   23.000  3747.26  100.368  3764.14  100.498  746.533   10.024  748.214   10.014 -1.681091 14.16865  0.97 
1 1 1    1    3   21 o  207.731   4.5229  289.717   12.602  147.300  288.276   17.821  291.158   17.823  207.214   6.4119  208.249   6.3809 -1.034622 9.045887  0.93 
1 1 1    1    3   22 o  121.650   4.4714   99.339   7.2951  265.200  101.298   10.337   97.395   10.297  122.846   6.2735  120.455   6.3732 2.391357 8.942824  0.60 
1 1 1    1    3   23 o  618.087   6.3249  2566.68   52.435  203.200  2580.38   74.248  2553.04   74.061  619.734   8.9322  616.440   8.9573 3.294434 12.64976  0.97 
1 1 1    1    3   24 o  710.687   6.8689  3392.93   65.478   15.100  3392.31   92.596  3393.54   92.602  710.622   9.7147  710.751   9.7136 -0.1291504 13.73789  0.98 
1 1 1    1    3   25 o  455.184   7.0355  1387.07   42.109  130.400  1368.82   54.253  1414.73   66.784  451.496   8.9586  458.872   10.851 -7.376007 14.07100  0.93 
1 1 1    1    3   26 o  481.379   6.4691  1556.10   41.769  255.900  1547.79   59.018  1564.44   59.122  480.090   9.1651  482.668   9.1323 -2.578308 12.93823  0.97 
1 1 1    1    3   27 o  771.302   9.3756  3998.83   95.002   41.400  4008.65  150.438  3992.31  122.524  771.882   14.531  770.723   11.852 1.158936 18.75127  0.98 
1 1 1    1    3   28 f  640.979   7.4862  2759.67   64.355  127.300  2702.02   90.509  2818.62   91.522  634.204   10.640  647.754   10.534 -13.54956 14.97237  0.97 
1 1 1    1    3   29 o  346.213   5.0278  804.518   23.344  205.600  823.324   33.138  785.991   32.891  350.232   7.0543  342.194   7.1659 8.037140 10.05552  0.94 
1 1 1    1    3   30 o  606.349   6.2865  2469.38   51.127  313.900  2446.71   72.130  2492.26   72.479  603.551   8.9100  609.148   8.8708 -5.596741 12.57299  0.97 
1 1 1    1    3   31 o  156.904   4.6625  165.287   9.8087  155.500  159.998   13.866  170.583   13.877  154.389   6.6959  159.419   6.4899 -5.029541 9.324902  0.89 
1 1 1    1    3   32 o  299.925   4.9098  603.930   19.752   35.200  606.871   27.965  601.003   27.901  300.654   6.9347  299.196   6.9524 1.457886 9.819657  0.81 
1 1 1    1    3   33 o  296.400   4.8999  589.927   19.477   30.800  602.982   27.627  577.025   27.464  299.664   6.8734  293.137   6.9851 6.526794 9.799760  0.87 
1 1 1    1    3   34 o  397.737   5.2764  1062.61   28.148  132.300  1052.87   39.748  1072.42   39.866  395.905   7.4852  399.569   7.4386 -3.663269 10.55274  0.94 
1 1 1    1    3   35 o  300.155   4.9469  605.205   19.916   69.200  606.751   28.168  603.660   28.164  300.539   6.9875  299.772   7.0045 0.7678528 9.893887  0.96 
1 1 1    1    3   36 o  275.928   4.8937  511.677   18.092  213.000  481.110   25.432  542.995   25.743  267.570   7.0862  284.285   6.7511 -16.71478 9.787333  0.84 
1 1 1    1    3   37 o  229.624   5.5230  354.594   17.010  233.200  354.349   24.120  354.836   23.993  229.543   7.8340  229.705   7.7872 -0.1614990 11.04590  0.89 
1 1 1    1    3   38 o  136.780   5.2424  124.626   9.5543  ?   115.622   12.656  136.558   14.569  131.105   7.1968  142.456   7.6248 -11.35022 10.48479     ? 
1 1 1    1    3   39 o  134.327   6.4647  123.672   11.315  ?   112.540   17.824  131.186   14.643  129.081   10.295  139.574   7.8219 -10.49234 12.92931     ? 
1 1 1    1    3   40 o  195.089   5.5642  256.523   14.560  ?   256.183   20.606  256.863   20.576  194.958   7.8799  195.219   7.8579 -0.2612610 11.12833     ? 
1 1 1    1    3   41 o   97.324   5.8736   65.717   7.4369  ?    73.994   9.8265   54.621   11.378  104.790   6.9913   89.858   9.4402 14.93163 11.74713     ? 
1 1 1    1    3   42 o   65.502   6.0759   29.027   5.3288  ?    31.301   7.6012   26.830   7.4726   68.041   8.3288   62.962   8.8484 5.079201 12.15171     ? 
1 1 1    1    3   43 o  150.260   4.8520  152.311   9.7760  ?   157.718   13.948  147.092   13.706  152.888   6.8018  147.632   6.9213 5.256088 9.704077     ? 
1 1 1    1    3   44 o   92.332   5.4129   57.790   6.6934  ?    55.011   9.5603   60.462   9.3741   90.123   7.9089   94.541   7.3924 -4.418159 10.82580     ? 
1 1 1    1    3   45 o  204.094   4.8610  281.882   13.307  ?   282.437   18.851  281.331   18.787  204.293   6.8795  203.895   6.8696 0.3977814 9.722023     ? 
1 1 1    1    3   46 o  102.604   5.2855   71.474   7.2730  ?    73.179   10.337   69.803   10.235  103.825   7.4228  101.384   7.5264 2.440544 10.57091     ? 
1 1 1    1    3   47 o   57.524   7.0453   23.256   5.2567  ?    27.544   7.4774   19.066   7.3917   63.455   8.7854   51.593   11.016 11.86135 14.09054     ? 
1 1 1    1    3   48 o  128.895   5.0562  113.214   8.7350  ?   108.618   12.382  117.767   12.324  126.244   7.3123  131.545   6.9850 -5.301369 10.11237     ? 
1 1 1    1    3   49 o   63.575   7.5691   28.558   6.2371  ?    33.927   8.9203   23.422   8.7241   70.189   9.4751   56.962   11.806 13.22699 15.13829     ? 
1 1 1    1    3   50 o   35.610   8.4348   7.7837   5.0656  ?    13.186   7.3161   2.8088   7.0207   42.532   12.194   28.689   11.657 13.84233 16.86961     ? 
1 1 1    1    3   51 o   26.051   7.8480  -1.3123   5.1283  ?   -6.7300   7.1170   4.5388   7.3962   21.117   9.9109   30.984   12.171 -9.867182 15.69599     ? 
1 1 1    1    3   52 o   29.214   8.3303   3.2599   4.9918  ?    1.8894   6.5716   5.1294   7.6752   26.727   11.111   31.701   12.415 -4.974474 16.66065     ? 
1 1 1    1    3   53 o  110.971   5.6291   85.950   8.3326  ?    95.325   11.732   76.406   11.837  117.344   7.4539  104.598   8.4372 12.74690 11.25817     ? 
1 1 1    1    3   54 o   58.049   8.5855   25.698   6.5572  ?    29.196   8.9178   21.582   9.6748   63.615   10.451   52.484   13.624 11.13101 17.17108     ? 
1 1 1    1    3   55 o   16.407   5.7458 -14.5931   4.7350  ?  -13.0295   6.6574 -16.1938   6.7359   16.900   8.3200   15.913   7.9267 0.9867630 11.49156     ? 
1 1 1    1    3   56 o   57.873   8.9666   26.859   7.0708  ?    16.520   9.8825   37.703   10.121   44.637   14.457   71.109   10.611 -26.47228 17.93328     ? 
1 1 1    1    3   57 o   39.042   7.4991   9.7403   5.3658  ?    23.634   7.6272  -3.8739   7.5501   55.274   10.674   22.810   10.536 32.46390 14.99812     ? 
1 1 1    1    3   58 o   29.284   8.2937   5.0494   4.9422  ?    5.3135   7.1764   4.8111   6.8161   29.725   11.888   28.842   11.568 0.8832645 16.58745     ? 
1 1 1    1    3   59 o   25.415   7.9098   0.8156   5.4008  ?   -3.3570   7.9740   4.3521   7.3411   22.881   10.657   27.948   11.691 -5.067928 15.81960     ? 
1 1 1    1    4    0 o  1190.43   14.146  9526.79  225.731   90.000  9496.72  318.816  9557.02  319.649  1188.55   20.011  1192.32   20.000 -0.000000 0.000000  1.00 
1 1 1    1    4    1 f  293.638   5.0649  580.765   19.721  261.000  562.592   29.998  594.598   26.173  289.567   7.7235  297.709   6.5544 -8.142120 10.12973  0.93 
1 1 1    1    4    2 o  592.980   6.1171  2359.48   48.653  346.300  2370.55   68.908  2348.47   68.702  594.367   8.6435  591.593   8.6581 2.774048 12.23413  0.96 
1 1 1    1    4    3 f  404.203   5.1378  1096.11   27.855   92.700  1095.74   39.388  1096.48   39.398  404.135   7.2662  404.271   7.2657 -0.1357422 10.27563  0.94 
1 1 1    1    4    4 f  550.545   5.8788  2033.61   43.412   25.500  2032.18   61.375  2035.04   61.412  550.352   8.3143  550.739   8.3135 -0.3873291 11.75763  0.92 
1 1 1    1    4    5 o  238.888   4.8552  381.815   15.411   43.100  390.048   23.572  375.669   20.368  241.128   7.2883  236.649   6.4167 4.478546 9.710442  0.60 
1 1 1    1    4    6 o  589.333   6.1017  2330.18   48.232  335.400  2326.26   68.195  2334.09   68.225  588.837   8.6344  589.828   8.6237 -0.9911499 12.20331  0.93 
1 1 1    1    4    7 o  434.841   5.2972  1268.45   30.894   38.700  1250.11   43.586  1286.97   43.796  431.681   7.5277  438.001   7.4548 -6.319183 10.59439  0.94 
1 1 1    1    4    8 o  1083.69   9.2529  7882.29  134.495   56.200  7879.50  190.173  7885.08  190.237  1083.49   13.086  1083.88   13.086 -0.3839111 18.50583  0.98 
1 1 1    1    4    9 o  708.471   6.8071  3367.51   64.686   9.0000  3367.23   91.478  3367.79   91.481  708.442   9.6269  708.500   9.6264 -0.5853271E-01 13.61417  0.96 
1 1 1    1    4   10 o  1018.24   9.5244  6966.72  128.781   67.300  7016.00  170.814  6901.83  196.026  1022.47   12.455  1014.01   14.413 8.467285 19.04885  0.98 
1 1 1    1    4   11 o  974.588   9.8392  6375.70  128.616   74.500  6310.17  181.266  6442.14  182.521  969.543   13.939  979.632   13.891 -10.08923 19.67848  0.98 
1 1 1    1    4   12 o  2136.06   18.233 30687.66  516.846   88.700 30535.83  682.259 30892.14  791.765  2130.43   23.876  2141.69   27.562 -11.26172 36.46553  1.00 
1 1 1    1    4   13 o  519.760   7.3938  1803.46   50.524   35.200  1860.89   80.380  1765.94   64.961  526.529   11.382  512.992   9.4410 13.53772 14.78758  0.94 
1 1 1    1    4   14 o  548.762   6.3622  2009.06   46.329  160.200  2100.15   71.582  1943.40   60.774  559.378   9.5405  538.146   8.4197 21.23260 12.72447  0.96 
1 1 1    1    4   15 o  710.466   7.3968  3393.34   69.761  114.200  3416.42   92.441  3362.81  106.325  713.343   9.6614  707.589   11.203 5.753418 14.79350  0.98 
1 1 1    1    4   16 o  853.864   7.7445  4898.86   88.696  177.800  4884.58  125.320  4913.20  125.551  852.616   10.958  855.112   10.946 -2.495728 15.48894  0.98 
1 1 1    1    4   17 o  329.326   4.8783  728.044   21.549  160.800  730.458   30.497  725.638   30.452  329.872   6.8927  328.781   6.9053 1.090668 9.756681  0.94 
1 1 1    1    4   18 o  530.383   5.8203  1889.42   41.402  198.200  1852.13   58.288  1927.38   58.818  525.098   8.2759  535.669   8.1863 -10.57013 11.64069  0.99 
1 1 1    1    4   19 o  338.996   4.9231  771.588   22.384  155.200  761.736   31.598  781.511   31.714  336.823   6.9942  341.170   6.9303 -4.347534 9.846208  0.85 
1 1 1    1    4   20 o  320.038   4.8592  687.800   20.859  185.100  686.346   29.489  689.256   29.508  319.699   6.8770  320.377   6.8669 -0.6778564 9.718388  0.70 
1 1 1    1    4   21 o  523.964   5.7958  1844.16   40.732   79.700  1857.86   57.711  1830.57   57.496  525.905   8.1814  522.024   8.2115 3.880859 11.59159  0.98 
1 1 1    1    4   22 o  403.375   5.2149  1092.56   28.214  331.700  1078.17   39.817  1107.09   39.984  400.703   7.4083  406.046   7.3415 -5.343262 10.42977  0.91 
1 1 1    1    4   23 o  799.677   7.4203  4298.19   79.586  165.900  4241.65  112.084  4355.67  113.026  794.370   10.519  804.984   10.468 -10.61469 14.84051  0.98 
1 1 1    1    4   24 o  157.664   5.1803  166.858   10.955  333.700  166.496   15.510  167.218   15.475  157.493   7.3424  157.835   7.3097 -0.3419495 10.36063  0.65 
1 1 1    1    4   25 o  614.952   7.2897  2540.34   60.128  287.100  2534.05   84.965  2546.65   85.102  614.190   10.314  615.715   10.305 -1.525879 14.57938  0.95 
1 1 1    1    4   26 o  562.506   8.5249  2126.22   64.301  246.700  2055.10   90.165  2199.82   91.725  552.926   12.158  572.085   11.954 -19.15918 17.04985  0.96 
1 1 1    1    4   27 f  459.605   6.0038  1428.76   36.574   82.300  1340.94   55.172  1497.61   48.851  446.868   9.2048  472.342   7.7106 -25.47333 12.00757  0.91 
1 1 1    1    4   28 o  543.878   6.8670  1986.62   50.094  150.100  1968.00   70.673  2005.42   71.014  541.315   9.7337  546.440   9.6890 -5.125244 13.73394  0.95 
1 1 1    1    4   29 o  402.734   5.2602  1088.82   28.415  232.200  1089.44   40.195  1088.20   40.174  402.848   7.4389  402.619   7.4392 0.2290649 10.52044  0.95 
1 1 1    1    4   30 o  248.377   4.7419  414.091   15.797  287.300  414.904   22.355  413.280   22.327  248.620   6.7037  248.133   6.7085 0.4870148 9.483809  0.80 
1 1 1    1    4   31 o  485.786   5.6664  1584.69   36.921  203.000  1570.40   52.120  1599.08   52.309  483.587   8.0353  487.985   7.9917 -4.398438 11.33288  0.96 
1 1 1    1    4   32 o  226.331   4.7350  343.935   14.373  130.100  337.560   20.312  350.327   20.341  224.228   6.7535  228.434   6.6387 -4.205078 9.470028  0.92 
1 1 1    1    4   33 o  376.172   5.1899  950.332   26.186  134.900  944.097   37.007  956.584   37.058  374.935   7.3587  377.409   7.3206 -2.474060 10.37985  0.93 
1 1 1    1    4   34 o  612.876   6.3581  2525.40   52.266  259.100  2510.37   73.803  2540.51   74.030  611.045   9.0048  614.707   8.9787 -3.662109 12.71627  0.99 
1 1 1    1    4   35 o  377.478   5.2042  957.338   26.349  274.700  949.384   37.203  965.343   37.323  375.903   7.3787  379.053   7.3409 -3.149811 10.40831  0.94 
1 1 1    1    4   36 o  266.379   4.8592  476.827   17.361   92.000  479.844   24.561  473.814   24.544  267.222   6.8525  265.535   6.8913 1.687256 9.718355  0.92 
1 1 1    1    4   37 o   69.689   6.7376   32.770   6.2534   88.500   37.857   8.9583   27.936   8.7334   74.992   8.9060   64.387   10.113 10.60560 13.47521  0.78 
1 1 1    1    4   38 o  325.299   5.4419  710.724   23.510  ?   701.753   31.045  722.785   35.997  322.975   7.1664  327.624   8.1916 -4.648315 10.88389     ? 
1 1 1    1    4   39 o  184.529   6.1967  230.256   15.025  ?   226.110   23.647  233.063   19.459  183.031   9.6322  186.028   7.7984 -2.997345 12.39335     ? 
1 1 1    1    4   40 o  212.111   5.2061  302.756   14.648  ?   305.740   22.496  300.559   19.300  212.946   7.8761  211.276   6.8105 1.669968 10.41227     ? 
1 1 1    1    4   41 o  133.567   5.3747  120.143   9.5324  ?   118.992   12.592  121.689   14.589  132.871   7.0654  134.263   8.1013 -1.392349 10.74944     ? 
1 1 1    1    4   42 o  159.249   4.8377  171.040   10.333  ?   168.613   14.589  173.482   14.637  158.111   6.8791  160.387   6.8037 -2.276077 9.675331     ? 
1 1 1    1    4   43 o  151.884   4.8729  155.720   9.9260  ?   158.598   14.064  152.864   14.012  153.290   6.8401  150.478   6.9421 2.811249 9.745719     ? 
1 1 1    1    4   44 o  146.356   4.9477  144.834   9.7003  ?   154.296   13.800  135.591   13.638  151.113   6.8084  141.598   7.1809 9.514923 9.895404     ? 
1 1 1    1    4   45 o  222.719   4.8884  335.848   14.602  ?   342.213   20.663  329.499   20.637  224.846   6.8513  220.593   6.9747 4.253281 9.776896     ? 
1 1 1    1    4   46 o  110.033   5.2962   82.247   7.8159  ?    82.478   10.992   82.010   11.116  110.200   7.4364  109.867   7.5432 0.3333893 10.59242     ? 
1 1 1    1    4   47 o  114.152   5.2841   88.885   8.0413  ?    77.145   11.295  100.952   11.451  106.389   7.9153  121.915   7.0026 -15.52630 10.56826     ? 
1 1 1    1    4   48 o  132.779   5.5351  121.520   9.7009  ?   127.135   12.823  114.006   14.834  136.646   6.9963  128.911   8.5791 7.734863 11.07015     ? 
1 1 1    1    4   49 o   47.222   9.3956   15.989   6.1269  ?    14.703   7.9686   17.848   9.5825   45.053   12.661   49.392   13.886 -4.339100 18.79127     ? 
1 1 1    1    4   50 o   53.418   8.7603   19.410   6.0106  ?    14.527   7.4330   28.635   10.216   44.465   12.128   62.372   12.645 -17.90670 17.52068     ? 
1 1 1    1    4   51 o   99.610   6.2924   70.289   8.1851  ?    61.449   12.591   76.760   10.772   93.612   10.027  105.609   7.6045 -11.99699 12.58484     ? 
1 1 1    1    4   52 o   47.430   9.5128   17.201   6.3528  ?    15.557   9.0430   18.803   8.9264   45.255   13.713   49.605   13.189 -4.350388 19.02560     ? 
1 1 1    1    4   53 o   82.600   6.2203   47.750   6.8861  ?    50.451   9.8911   45.210   9.5926   84.908   8.6850   80.291   8.9073 4.617485 12.44059     ? 
1 1 1    1    4   54 o   50.895   8.3552   19.688   5.5843  ?    20.689   8.1995   18.822   7.6263   52.042   11.993   49.749   11.636 2.292538 16.71031     ? 
1 1 1    1    4   55 o   96.989   11.127   71.408   12.177  ?    83.550   24.590   67.463   14.017   97.882   19.415   96.097   10.875 1.784569 22.25356     ? 
1 1 1    1    4   56 o   57.041   8.1051   24.488   6.1664  ?    40.320   9.4607   12.794   8.1307   74.116   9.5167   39.966   13.123 34.14980 16.21017     ? 
1 1 1    1    4   57 f   33.029   7.7928   3.8289   5.1955  ?    17.447   7.8121  -6.9721   6.9572   46.142   12.370   19.917   9.4814 26.22412 15.58563     ? 
1 1 1    1    4   58 o   33.126   8.2630   7.5399   5.0001  ?    1.8390   7.0284   13.382   7.1149   26.064   11.191   40.188   12.160 -14.12409 16.52591     ? 
1 1 1    1    4   59 o   30.556   8.5957   5.8892   5.9153  ?   -2.7992   9.4028   11.580   7.6097   24.943   11.603   36.169   12.686 -11.22596 17.19138     ? 
1 1 1    1    5    0 o  924.302   13.338  5716.20  142.881   90.000  5690.12  164.734  5795.40  287.081  920.585   13.347  928.018   23.096 0.000000 0.000000  0.97 
1 1 1    1    5    1 o  361.743   5.3631  881.294   25.735   78.900  902.342   34.187  853.770   39.094  366.757   6.9496  356.730   8.1705 10.02652 10.72628  0.90 
1 1 1    1    5    2 o  395.136   6.2196  1044.96   31.102  159.600  1039.76   38.075  1055.38   53.918  393.691   7.2104  396.581   10.136 -2.890198 12.43915  0.30 
1 1 1    1    5    3 o  680.945   7.6524  3111.69   69.893   28.800  3104.34   98.780  3119.05   98.906  680.140   10.828  681.749   10.816 -1.609436 15.30470  0.96 
1 1 1    1    5    4 o  565.290   5.9650  2143.88   45.228  204.300  2153.99   64.018  2133.81   63.906  566.620   8.4233  563.959   8.4483 2.660400 11.93003  0.93 
1 1 1    1    5    5 o  1046.55   8.9949  7351.60  126.264  109.000  7334.94  178.413  7368.31  178.717  1045.36   12.724  1047.74   12.717 -2.375977 17.98985  0.99 
1 1 1    1    5    6 o  410.672   5.1851  1131.36   28.561  174.600  1134.90   40.414  1127.83   40.369  411.314   7.3255  410.029   7.3401 1.284637 10.37018  0.90 
1 1 1    1    5    7 o  275.297   5.3460  508.405   19.740  268.100  509.203   27.924  507.608   27.910  275.513   7.5564  275.082   7.5645 0.4318542 10.69206  0.73 
1 1 1    1    5    8 o  996.063   8.6627  6657.76  115.733  267.100  6604.44  163.227  6711.66  164.120  992.052   12.267  1000.07   12.235 -8.021484 17.32543  0.98 
1 1 1    1    5    9 o  682.050   6.6486  3120.95   60.822   58.700  3095.28   85.836  3146.83   86.197  679.234   9.4216  684.867   9.3834 -5.633179 13.29720  0.96 
1 1 1    1    5   10 o  614.691   6.7627  2534.74   55.195  140.700  2532.29   73.040  2538.00   84.276  614.364   8.8637  615.018   10.216 -0.6539917 13.52539  0.97 
1 1 1    1    5   11 o  866.870   9.0268  5044.13  104.956  111.900  5010.89  148.117  5077.66  148.745  864.001   12.781  869.740   12.751 -5.738770 18.05353  0.98 
1 1 1    1    5   12 o  499.817   6.5059  1676.31   43.616  133.500  1667.88   61.580  1684.81   61.783  498.555   9.2089  501.079   9.1927 -2.524384 13.01184  0.96 
1 1 1    1    5   13 o  1276.62   12.269 10954.09  210.047  194.000 11193.55  299.685 10722.86  294.487  1290.33   17.316  1262.90   17.385 27.43347 24.53700  0.99 
1 1 1    1    5   14 o  221.066   4.8818  327.502   14.329  181.500  330.799   21.926  325.044   18.932  222.028   7.3624  220.104   6.4127 1.924225 9.763560  0.80 
1 1 1    1    5   15 o  493.223   6.0871  1635.23   39.843  355.800  1647.29   52.754  1619.21   60.788  495.382   7.9394  491.064   9.2290 4.317963 12.17413  0.94 
1 1 1    1    5   16 o  491.464   5.6143  1621.74   37.009  238.200  1626.88   52.375  1616.62   52.304  492.242   7.9326  490.687   7.9470 1.555023 11.22862  0.97 
1 1 1    1    5   17 o  227.882   4.5445  348.608   13.888  169.100  357.003   19.681  340.280   19.601  230.617   6.3625  225.147   6.4906 5.470154 9.089013  0.71 
1 1 1    1    5   18 o  247.665   4.6033  411.778   15.292   37.200  409.010   21.620  414.548   21.631  246.832   6.5301  248.499   6.4899 -1.667068 9.206573  0.86 
1 1 1    1    5   19 o  497.502   5.6625  1662.61   37.785   25.900  1678.03   53.539  1647.31   53.333  499.802   7.9863  495.202   8.0295 4.600006 11.32492  0.96 
1 1 1    1    5   20 o  136.573   4.4229  125.224   8.1019  160.800  124.477   11.462  125.969   11.454  136.165   6.2759  136.980   6.2339 -0.8150330 8.845764  0.90 
1 1 1    1    5   21 o  611.744   6.2830  2514.23   51.554  214.200  2512.07   72.904  2516.38   72.913  611.481   8.8888  612.007   8.8823 -0.5259399 12.56609  0.95 
1 1 1    1    5   22 o  750.227   7.1159  3783.45   71.605   72.000  3773.87  101.184  3793.07  101.347  749.274   10.068  751.180   10.059 -1.905273 14.23177  0.99 
1 1 1    1    5   23 o  214.426   4.5755  308.594   13.159  325.100  305.509   18.599  311.686   18.620  213.352   6.4993  215.500   6.4420 -2.147522 9.150948  0.90 
1 1 1    1    5   24 f  399.924   6.0187  1073.85   32.285  255.100  1075.78   45.728  1071.94   45.588  400.281   8.5172  399.567   8.5062 0.7136536 12.03737  0.94 
1 1 1    1    5   25 o  476.213   6.0235  1522.99   38.079  142.500  1525.22   50.387  1520.02   58.144  476.659   7.8812  475.768   9.1114 0.8914185 12.04699  0.95 
1 1 1    1    5   26 o  760.482   9.2725  3884.80   92.682  271.900  3909.36  146.699  3868.49  119.568  762.281   14.348  758.683   11.750 3.598267 18.54500  0.98 
1 1 1    1    5   27 o  564.069   6.5192  2127.72   48.794  156.000  2195.22   75.208  2078.65   64.120  571.717   9.8075  556.422   8.5914 15.29431 13.03841  0.96 
1 1 1    1    5   28 o  239.524   5.1009  385.684   16.208   24.500  389.214   21.448  380.983   24.748  240.820   6.6400  238.229   7.7451 2.590836 10.20178  0.89 
1 1 1    1    5   29 o  397.456   5.2396  1060.45   27.931  317.600  1043.36   39.356  1077.80   39.645  394.227   7.4428  400.684   7.3767 -6.456726 10.47910  0.95 
1 1 1    1    5   30 o  589.335   6.2011  2332.77   49.018  131.800  2341.71   69.373  2323.85   69.271  590.464   8.7593  588.206   8.7801 2.258850 12.40220  0.98 
1 1 1    1    5   31 o  306.848   9.0417  662.039   34.397  334.700  554.142   58.762  718.280   42.425  286.751   15.278  326.945   9.6743 -40.19424 18.08347  0.86 
1 1 1    1    5   32 o  402.930   5.2928  1090.38   28.605   6.0000  1095.12   40.467  1085.65   40.439  403.805   7.4715  402.054   7.4988 1.751190 10.58558  0.97 
1 1 1    1    5   33 o  354.513   5.1273  843.818   24.367   67.600  883.807   34.752  805.145   34.176  362.780   7.1418  346.245   7.3588 16.53473 10.25465  0.94 
1 1 1    1    5   34 o  216.650   4.7711  315.264   13.864   32.700  316.201   19.585  314.322   19.630  216.974   6.7296  216.326   6.7651 0.6474457 9.542242  0.92 
1 1 1    1    5   35 o  229.586   4.7912  354.079   14.751  122.600  362.912   20.912  345.330   20.812  232.440   6.7076  226.732   6.8433 5.707840 9.582394  0.90 
1 1 1    1    5   36 o  132.939   4.9021  118.815   8.7351   11.600  124.069   12.370  113.591   12.336  135.876   6.7876  130.001   7.0747 5.875366 9.804233  0.71 
1 1 1    1    5   37 o  181.247   5.5096  221.053   13.388  ?   213.748   18.944  228.342   18.924  178.245   7.9238  184.249   7.6573 -6.003754 11.01913     ? 
1 1 1    1    5   38 o  167.641   5.2094  188.730   11.627  ?   186.000   15.473  192.269   17.620  166.284   6.9375  168.998   7.7733 -2.713608 10.41890     ? 
1 1 1    1    5   39 o  224.482   6.1966  337.212   18.351  ?   353.940   28.977  326.009   23.712  228.996   9.4340  219.967   8.0370 9.028854 12.39328     ? 
1 1 1    1    5   40 o  284.108   5.3718  546.386   20.225  ?   529.264   30.826  559.329   26.801  280.058   8.2062  288.157   6.9342 -8.098206 10.74360     ? 
1 1 1    1    5   41 o  187.518   5.1943  236.803   12.922  ?   234.859   17.028  239.442   19.841  186.686   6.8003  188.349   7.8537 -1.662231 10.38865     ? 
1 1 1    1    5   42 o  126.533   5.4535  108.839   9.1169  ?   112.441   12.021  103.962   13.988  129.100   6.9420  123.965   8.4126 5.134666 10.90702     ? 
1 1 1    1    5   43 o  104.894   5.6092   73.870   7.8157  ?    70.447   10.264   78.594   12.057  102.076   7.4967  107.713   8.3456 -5.636909 11.21832     ? 
1 1 1    1    5   44 o  151.413   4.9208  155.010   9.9936  ?   154.936   14.168  155.085   14.098  151.374   6.9780  151.453   6.9402 -0.7963562E-01 9.841652     ? 
1 1 1    1    5   45 o   79.106   5.9592   42.625   6.2952  ?    47.797   8.9970   37.664   8.8115   83.869   7.9978   74.343   8.8366 9.526176 11.91844     ? 
1 1 1    1    5   46 o  227.103   4.9498  350.124   15.047  ?   322.185   21.122  378.918   21.443  217.811   7.2298  236.395   6.7626 -18.58412 9.899619     ? 
1 1 1    1    5   47 f   22.151   6.7809  -2.0529   3.9683  ?    2.4058   5.5636  -6.6706   5.6619   26.081   10.454   18.221   8.6388 7.860489 13.56186     ? 
1 1 1    1    5   48 o  148.935   5.0376  151.214   10.050  ?   141.676   14.171  160.862   14.253  144.140   7.3300  153.730   6.9125 -9.590469 10.07528     ? 
1 1 1    1    5   49 o   90.794   6.4064   56.783   7.7983  ?    55.739   11.125   57.792   10.935   89.930   9.2228   91.658   8.8942 -1.727966 12.81279     ? 
1 1 1    1    5   50 o   45.752   9.5255   14.227   6.4144  ?    8.4903   8.3112   22.678   10.087   36.558   13.210   54.947   13.727 -18.38983 19.05093     ? 
1 1 1    1    5   51 o  106.965   5.9306   79.256   8.4048  ?    79.487   12.927   79.087   11.062  106.830   9.0217  107.101   7.7004 -0.2712097 11.86121     ? 
1 1 1    1    5   52 o  100.893   6.7534   71.901   9.1026  ?    80.556   13.096   63.812   12.661  106.988   9.1260   94.798   9.9574 12.19035 13.50678     ? 
1 1 1    1    5   53 o   43.007   8.1098   11.782   5.4144  ?    24.626   8.4353   2.7828   7.0609   57.660   11.311   28.354   11.625 29.30602 16.21959     ? 
1 1 1    1    5   54 o   45.002   8.8059   16.973   5.8978  ?    7.2418   10.336   21.670   7.1817   35.935   14.301   54.070   10.278 -18.13490 17.61173     ? 
1 1 1    1    5   55 o   59.098   9.5550   27.294   6.9698  ?    27.923   12.627   27.018   8.3584   58.046   15.797   60.151   10.755 -2.104988 19.11001     ? 
1 1 1    1    5   56 o   31.679   8.4775   4.6935   5.2104  ?    12.392   8.2392  -0.4374   6.7262   39.334   13.219   24.025   10.617 15.30898 16.95492     ? 
1 1 1    1    5   57 o   45.803   8.6175   17.585   5.5822  ?    12.324   8.1377   22.261   7.6718   38.670   13.137   52.937   11.157 -14.26717 17.23498     ? 
1 1 1    1    5   58 o   33.569   8.4128   8.1522   5.1658  ?    2.4424   7.4398   13.468   7.1783   27.017   11.555   40.121   12.231 -13.10324 16.82565     ? 
1 1 1    1    6    0 o  1065.56   14.942  7635.10  184.708   90.000  7637.70  213.314  7627.34  369.252  1066.55   14.918  1064.57   25.894 0.000000 0.000000  1.00 
1 1 1    1    6    1 o  215.097   4.6051  312.063   12.832   45.300  317.117   16.241  303.666   20.936  217.434   5.5686  212.760   7.3362 4.673981 9.210279  0.28 
1 1 1    1    6    2 o  713.860   6.8280  3419.24   65.377   90.900  3412.04   92.409  3426.45   92.507  713.108   9.6612  714.613   9.6511 -1.504517 13.65591  0.93 
1 1 1    1    6    3 o  868.474   7.8071  5061.31   90.942  278.300  5019.71  128.245  5103.39  128.980  864.884   11.055  872.065   11.027 -7.180969 15.61420  0.98 
1 1 1    1    6    4 o  628.261   6.3208  2648.11   53.264  296.900  2637.54   75.247  2658.72   75.407  627.004   8.9474  629.517   8.9306 -2.512878 12.64165  0.97 
1 1 1    1    6    5 o  683.962   7.1882  3141.55   65.276  285.300  3118.85   99.479  3158.70   86.502  681.769   10.879  686.156   9.3990 -4.386841 14.37648  0.94 
1 1 1    1    6    6 o  1363.83   11.211 12487.45  205.090   66.500 12471.52  289.903 12503.41  290.178  1362.96   15.858  1364.70   15.853 -1.742065 22.42270  0.99 
1 1 1    1    6    7 o  434.032   5.2990  1263.69   30.849   30.000  1267.72   43.652  1259.68   43.601  434.723   7.4864  433.342   7.5014 1.380737 10.59793  0.75 
1 1 1    1    6    8 o  1281.67   10.633 11027.94  182.789  282.000 11065.77  258.836 10990.30  258.171  1283.86   15.031  1279.48   15.044 4.386841 21.26576  0.99 
1 1 1    1    6    9 o  1048.68   9.7378  7380.28  135.560  282.100  7366.81  179.228  7398.28  207.227  1047.64   12.755  1049.73   14.718 -2.089844 19.47558  0.97 
1 1 1    1    6   10 o  734.289   8.0502  3618.70   79.286  154.600  3618.40  112.139  3619.00  112.117  734.258   11.386  734.320   11.383 -0.6164551E-01 16.10042  0.94 
1 1 1    1    6   11 f  618.624   7.2782  2565.44   60.330   79.500  2734.67   86.804  2407.31   83.907  638.343   10.138  598.906   10.445 39.43689 14.55630  0.95 
1 1 1    1    6   12 o  717.667   7.9390  3457.78   76.421  181.400  3456.84  108.065  3458.73  108.088  717.569   11.228  717.765   11.227 -0.1965942 15.87806  0.98 
1 1 1    1    6   13 o  744.715   9.1124  3725.85   89.137  110.300  3726.92  141.153  3725.14  114.959  744.671   14.132  744.760   11.508 -0.8929443E-01 18.22485  0.92 
1 1 1    1    6   14 o  543.898   6.3671  1990.71   45.956   75.800  1954.52   69.962  2018.17   60.949  539.492   9.6683  548.303   8.2874 -8.810913 12.73410  0.95 
1 1 1    1    6   15 o  134.194   4.7118  120.589   8.3954   0.8000  118.964   11.077  122.783   12.869  133.141   6.2028  135.247   7.0942 -2.105545 9.423503  0.63 
1 1 1    1    6   16 o  701.966   6.7977  3311.26   64.004  178.800  3301.19   90.443  3321.36   90.587  700.895   9.6205  703.036   9.6064 -2.140564 13.59547  0.98 
1 1 1    1    6   17 o  509.293   5.7080  1742.18   38.991  256.500  1758.88   55.259  1725.62   55.024  511.725   8.0509  506.860   8.0936 4.865051 11.41590  0.98 
1 1 1    1    6   18 o  372.336   5.0602  930.918   25.271   89.100  933.219   35.752  928.620   35.726  372.796   7.1499  371.876   7.1624 0.9205933 10.12037  0.97 
1 1 1    1    6   19 o  472.190   5.5325  1497.82   35.039  318.300  1487.17   49.474  1508.54   49.633  470.505   7.8395  473.876   7.8087 -3.371185 11.06500  0.96 
1 1 1    1    6   20 o  885.148   7.9676  5269.42   94.588  102.300  5356.53  134.508  5184.21  133.041  892.391   11.237  877.906   11.298 14.48541 15.93523  0.99 
1 1 1    1    6   21 o  112.164   4.4674   84.459   6.7200   73.600   82.697   9.5011   86.223   9.5058  110.992   6.3820  113.336   6.2531 -2.343513 8.934870  0.78 
1 1 1    1    6   22 o  480.153   5.5863  1548.11   35.976  317.400  1561.76   50.973  1534.56   50.784  482.264   7.8801  478.042   7.9202 4.221771 11.17250  0.96 
1 1 1    1    6   23 o  106.492   4.9255   76.414   6.9641  175.400   78.374   9.2814   73.889   10.535  108.066   6.4032  104.916   7.4860 3.150093 9.850934  0.54 
1 1 1    1    6   24 o  862.086   9.0372  4996.72  104.497  339.500  5029.80  148.158  4963.98  147.408  864.927   12.771  859.246   12.790 5.680786 18.07443  0.98 
1 1 1    1    6   25 o  573.228   7.0219  2207.09   53.989  144.800  2216.02   76.405  2198.18   76.299  574.388   9.9172  572.068   9.9437 2.319519 14.04377  0.96 
1 1 1    1    6   26 o  186.842   5.9089  234.519   14.515  296.200  233.619   22.897  235.123   18.769  186.522   9.1522  187.161   7.4764 -0.6391296 11.81774  0.48 
1 1 1    1    6   27 o  208.988   5.5491  281.739   14.759  216.800  329.007   26.066  259.433   17.906  221.361   8.7789  196.614   6.7898 24.74745 11.09824  0.90 
1 1 1    1    6   28 o  353.223   5.4447  832.791   25.539  216.500  805.276   33.576  870.564   39.340  346.361   7.2273  360.084   8.1452 -13.72311 10.88938  0.87 
1 1 1    1    6   29 o  329.353   4.9814  728.169   22.006  280.800  727.056   31.108  729.284   31.134  329.100   7.0472  329.605   7.0423 -0.5043030 9.962815  0.76 
1 1 1    1    6   30 o  724.711   7.0076  3529.18   68.117  130.900  3525.69   96.308  3532.68   96.357  724.352   9.9126  725.070   9.9078 -0.7181396 14.01516  0.98 
1 1 1    1    6   31 o  1089.11   9.3693  7986.48  136.868  113.300  7992.25  193.564  7980.70  193.558  1089.51   13.246  1088.72   13.255 0.7904053 18.73854  0.99 
1 1 1    1    6   32 o  301.119   4.9344  608.888   19.929  272.100  615.291   28.196  602.497   28.171  302.703   6.9446  299.536   7.0118 3.167175 9.868811  0.86 
1 1 1    1    6   33 o  387.312   5.2444  1007.56   27.244  158.800  995.367   38.401  1019.92   38.657  384.951   7.4373  389.673   7.3961 -4.721680 10.48882  0.94 
1 1 1    1    6   34 o  175.591   5.2219  206.434   12.159  158.700  202.506   15.965  211.861   18.764  173.631   6.8550  177.551   7.8791 -3.920059 10.44372  0.89 
1 1 1    1    6   35 o  254.575   5.2546  430.770   17.752  254.700  404.807   23.198  467.457   27.577  245.448   7.0465  263.701   7.7967 -18.25336 10.50913  0.91 
1 1 1    1    6   36 o  209.882   6.3098  302.502   17.205  169.500  324.687   22.251  269.523   27.130  219.751   7.5492  200.013   10.113 19.73860 12.61958  0.90 
1 1 1    1    6   37 o   91.677   5.9481   57.398   7.2054  ?    50.091   10.692   63.477   9.7524   86.217   9.2460   97.136   7.4853 -10.91817 11.89617     ? 
1 1 1    1    6   38 o   94.383   6.8118   59.265   8.4981  ?    55.484   10.977   64.921   13.426   90.714   9.0216   98.052   10.208 -7.338753 13.62358     ? 
1 1 1    1    6   39 o  230.167   5.2247  356.740   15.970  ?   357.134   24.365  356.443   21.145  230.211   7.8907  230.124   6.8505 0.8729553E-01 10.44950     ? 
1 1 1    1    6   40 o  162.873   5.2578  179.429   11.336  ?   175.116   17.388  182.617   14.949  161.092   8.0472  164.654   6.7690 -3.562424 10.51558     ? 
1 1 1    1    6   41 f  140.634   5.3234  133.396   9.9259  ?   132.917   13.073  134.048   15.252  140.402   6.9419  140.865   8.0726 -0.4623718 10.64688     ? 
1 1 1    1    6   42 o  146.739   4.8749  145.288   9.5937  ?   142.769   13.566  147.809   13.569  145.459   6.9535  148.019   6.8343 -2.560242 9.749770     ? 
1 1 1    1    6   43 o  105.673   5.2097   75.554   7.3733  ?    70.540   10.386   80.649   10.469  102.110   7.5835  109.236   7.1451 -7.125648 10.41933     ? 
1 1 1    1    6   44 o  146.767   4.9490  145.717   9.7419  ?   147.740   13.850  143.736   13.705  147.777   6.9876  145.757   7.0101 2.020264 9.897926     ? 
1 1 1    1    6   45 o   17.554   5.8591  -5.6986   3.6079  ?   -5.5885   5.1028  -5.8087   5.1018   17.629   8.3107   17.479   8.2613 0.1501369 11.71822     ? 
1 1 1    1    6   46 o  197.047   4.9149  263.693   12.982  ?   253.363   18.374  273.989   18.345  193.143   7.0925  200.951   6.8060 -7.807755 9.829807     ? 
1 1 1    1    6   47 o   87.068   6.2560   52.693   7.1437  ?    47.794   11.018   56.247   9.3834   83.301   9.8607   90.835   7.7016 -7.534073 12.51192     ? 
1 1 1    1    6   48 o   82.750   9.8016   48.293   9.0058  ?    51.242   18.510   47.378   10.308   82.516   17.278   82.984   9.2611 -0.4675598 19.60326     ? 
1 1 1    1    6   49 o   55.030   9.3036   21.210   6.4145  ?    25.920   11.463   19.063   7.7399   58.882   14.589   51.178   11.550 7.704433 18.60712     ? 
1 1 1    1    6   50 o   28.614   8.5056   1.3389   5.5258  ?   -0.1996   7.4049   3.2723   8.3011   26.346   11.400   30.882   12.626 -4.535484 17.01129     ? 
1 1 1    1    6   51 o   32.613   8.3930   6.3215   4.9847  ?    2.1255   7.5530   9.5592   6.6347   28.565   11.896   36.660   11.843 -8.094357 16.78601     ? 
1 1 1    1    6   52 o   49.695   8.9758   19.040   6.5290  ?    8.8333   9.4017   28.547   9.0739   37.246   13.947   62.143   11.303 -24.89692 17.95164     ? 
1 1 1    1    6   53 o   57.092   7.7075   24.506   5.6862  ?    15.619   8.0654   33.290   8.0180   45.303   12.740   68.880   8.6785 -23.57677 15.41505     ? 
1 1 1    1    6   54 o   99.472   5.6364   69.487   7.5180  ?    67.483   10.613   71.506   10.651   97.973   8.0762  100.972   7.8646 -2.998329 11.27288     ? 
1 1 1    1    6   55 o   27.780   8.0282   2.7173   4.7752  ?    5.3783   7.1509   0.5757   6.4152   30.798   12.005   24.762   10.663 6.036001 16.05647     ? 
1 1 1    1    6   56 o   72.556   6.7138   38.679   6.5281  ?    40.943   9.3732   36.546   9.0973   74.711   9.3537   70.402   9.6339 4.308701 13.42768     ? 
1 1 1    1    6   57 o   22.451   6.9743  -2.2307   4.4176  ?   -8.5194   6.3009   3.8489   6.1953   17.794   8.6114   27.107   10.973 -9.312506 13.94869     ? 
1 1 1    1    6   58 o   37.783   7.8131   10.214   5.2290  ?   -0.3970   7.2805   21.520   7.5148   24.263   10.863   51.302   11.232 -27.03913 15.62620     ? 
1 1 1    1    7    0 o  869.065   12.798  5080.06  129.040  270.000  5084.80  149.056  5065.88  257.807  870.310   12.775  867.819   22.181 0.000000 0.000000  1.00 
1 1 1    1    7    1 o  623.382   6.8002  2602.31   56.267   84.300  2573.99   74.203  2640.62   86.307  619.416   8.9313  627.349   10.257 -7.932739 13.60042  0.96 
1 1 1    1    7    2 o  604.497   6.6851  2454.22   53.647   67.800  2432.84   81.764  2470.37   71.088  602.167   10.123  606.827   8.7339 -4.660217 13.37015  0.96 
1 1 1    1    7    3 o  325.828   5.5500  712.170   24.254  285.000  721.662   34.360  702.743   34.241  327.993   7.8102  323.664   7.8873 4.328583 11.09999  0.96 
1 1 1    1    7    4 o  580.211   6.0498  2258.40   47.082  313.300  2258.47   66.578  2258.32   66.588  580.221   8.5549  580.201   8.5565 0.1940918E-01 12.09958  0.97 
1 1 1    1    7    5 o  568.382   6.4676  2169.49   48.807   69.400  2182.45   64.688  2152.35   74.366  570.370   8.4556  566.394   9.7888 3.976501 12.93515  0.96 
1 1 1    1    7    6 o  210.770   4.4470  297.989   12.572  336.700  295.224   17.775  300.758   17.783  209.791   6.3166  211.749   6.2614 -1.957626 8.894086  0.82 
1 1 1    1    7    7 o  949.732   9.0221  6048.85  113.734  316.200  6091.27  174.127  6017.28  150.201  952.579   13.628  946.886   11.826 5.692261 18.04414  0.98 
1 1 1    1    7    8 o  941.980   8.9758  5965.37  112.281  276.700  6023.34  149.060  5889.32  170.711  947.340   11.731  936.619   13.589 10.72046 17.95168  0.98 
1 1 1    1    7    9 o  941.575   8.3051  5950.70  104.886  150.400  5905.92  147.946  5995.96  148.719  938.012   11.759  945.138   11.731 -7.125244 16.61019  0.99 
1 1 1    1    7   10 o  1582.90   16.557 16874.71  344.448  139.400 16855.54  544.205 16887.52  444.906  1581.50   25.655  1584.29   20.937 -2.780762 33.11369  0.99 
1 1 1    1    7   11 o  513.579   6.5923  1770.28   45.411   88.400  1760.67   64.095  1779.96   64.349  512.180   9.3299  514.978   9.3159 -2.797913 13.18458  0.95 
1 1 1    1    7   12 o  613.957   6.7705  2531.82   55.187  333.500  2538.96   73.074  2522.34   84.194  615.012   8.8584  612.902   10.242 2.110352 13.54101  0.97 
1 1 1    1    7   13 f  345.699   5.9976  790.377   26.255  249.100  838.185   45.981  767.248   31.981  353.284   9.7034  338.114   7.0519 15.17020 11.99527  0.78 
1 1 1    1    7   14 o  387.901   5.1127  1010.06   26.601   20.900  1006.38   37.612  1013.74   37.627  387.194   7.2422  388.608   7.2187 -1.413452 10.22545  0.93 
1 1 1    1    7   15 o  320.894   5.2297  688.637   22.294  263.900  672.231   29.396  710.847   34.203  316.437   6.9258  325.351   7.8377 -8.914429 10.45931  0.92 
1 1 1    1    7   16 o  469.952   5.5065  1483.18   34.707  195.100  1511.08   49.291  1455.74   48.877  474.338   7.7473  465.565   7.8271 8.773743 11.01297  0.91 
1 1 1    1    7   17 o  435.318   5.3438  1272.65   31.202  172.400  1275.48   44.157  1269.82   44.094  435.802   7.5542  434.834   7.5602 0.9685364 10.68750  0.96 
1 1 1    1    7   18 o  389.743   5.1416  1020.20   26.878  164.600  1026.46   38.052  1013.96   37.970  390.938   7.2568  388.547   7.2857 2.390717 10.28315  0.90 
1 1 1    1    7   19 o  106.615   4.4560   76.348   6.3645  123.500   80.998   9.0268   71.752   8.9748  109.848   6.1266  103.383   6.4722 6.464554 8.912055  0.76 
1 1 1    1    7   20 o  297.647   4.8199  594.776   19.243  150.300  596.724   27.226  592.832   27.200  298.134   6.8084  297.160   6.8243 0.9746094 9.639824  0.94 
1 1 1    1    7   21 o  264.763   4.6978  470.572   16.683   66.200  467.349   23.576  473.804   23.610  263.854   6.6616  265.671   6.6258 -1.817200 9.395617  0.92 
1 1 1    1    7   22 o  266.126   4.7055  475.340   16.796   83.300  472.073   23.734  478.618   23.773  265.210   6.6721  267.043   6.6370 -1.833221 9.410939  0.90 
1 1 1    1    7   23 o  369.473   5.8693  916.471   29.086  183.700  924.467   41.226  908.547   41.042  371.079   8.2829  367.868   8.3179 3.210632 11.73856  0.96 
1 1 1    1    7   24 o  227.898   4.9822  348.499   15.075  138.500  349.212   23.029  347.965   19.940  228.089   7.5275  227.706   6.5288 0.3827820 9.964417  0.91 
1 1 1    1    7   25 o  224.867   5.9844  340.651   17.662  116.100  345.270   22.824  333.756   27.884  226.801   7.5028  222.934   9.3253 3.866455 11.96878  0.36 
1 1 1    1    7   26 o   82.601   5.6671   45.797   6.2779   14.300   46.083   8.9622   45.521   8.7967   82.854   8.0645   82.348   7.9642 0.5060730 11.33421  0.82 
1 1 1    1    7   27 f  207.759   5.3867  289.875   14.999  276.300  276.229   21.183  303.596   21.241  202.849   7.7856  212.669   7.4466 -9.820068 10.77343  0.72 
1 1 1    1    7   28 o  385.116   5.6108  994.501   28.684  344.700  986.675   37.870  1005.03   43.933  383.372   7.3646  386.860   8.4667 -3.487671 11.22156  0.72 
1 1 1    1    7   29 o  718.525   7.5159  3474.05   71.686   97.600  3498.48   94.986  3441.72  109.266  721.580   9.8141  715.470   11.386 6.109924 15.03183  0.98 
1 1 1    1    7   30 o  522.099   7.2428  1832.04   50.715  129.800  1869.67   71.948  1794.90   71.497  527.434   10.170  516.764   10.315 10.66986 14.48556  0.94 
1 1 1    1    7   31 o  256.080   4.8094  440.288   16.514  306.700  455.171   23.466  425.684   23.245  260.371   6.7193  251.789   6.8828 8.582001 9.618837  0.91 
1 1 1    1    7   32 o  466.252   5.5861  1459.98   34.922   38.400  1514.25   49.755  1407.29   49.028  474.797   7.8128  457.706   7.9860 17.09134 11.17214  0.98 
1 1 1    1    7   33 o  465.656   5.6022  1457.17   34.990   11.200  1461.45   49.482  1452.89   49.485  466.342   7.9108  464.971   7.9346 1.370789 11.20439  0.98 
1 1 1    1    7   34 o  139.099   4.9084  130.064   9.1482  182.200  136.926   12.938  123.203   12.937  142.777   6.7559  135.422   7.1224 7.355011 9.816838  0.89 
1 1 1    1    7   35 o   56.362   6.7473   21.770   4.9783  251.500   22.957   6.9443   20.515   7.1405   58.409   8.8639   54.315   10.175 4.093430 13.49456  0.92 
1 1 1    1    7   36 o  188.891   5.4847  239.979   13.896  ?   238.141   19.655  241.816   19.648  188.165   7.7877  189.616   7.7252 -1.450912 10.96939     ? 
1 1 1    1    7   37 o  105.638   5.2002   75.121   7.3646  ?    77.415   10.380   72.795   10.451  107.269   7.2143  104.007   7.4914 3.262573 10.40034     ? 
1 1 1    1    7   38 o  122.425   6.5596  103.525   10.419  ?   112.594   13.514   90.237   16.358  129.299   7.7924  115.551   10.554 13.74837 13.11925     ? 
1 1 1    1    7   39 o  145.973   5.3086  144.064   10.274  ?   140.376   15.659  146.852   13.615  144.270   8.0920  147.676   6.8736 -3.405685 10.61723     ? 
1 1 1    1    7   40 o  282.680   5.3570  538.239   20.084  ?   543.838   30.865  534.127   26.449  283.836   8.1073  281.524   7.0045 2.312775 10.71409     ? 
1 1 1    1    7   41 o   73.099   8.1149   37.489   7.4833  ?    34.631   11.988   39.313   9.5787   70.035   13.247   76.163   9.3765 -6.127495 16.22971     ? 
1 1 1    1    7   42 o  194.397   5.9972  258.286   14.635  ?   248.976   25.442  262.890   17.891  191.413   9.9096  197.381   6.7576 -5.967697 11.99439     ? 
1 1 1    1    7   43 o   33.843   8.8655   6.0125   4.9673  ?    7.0712   9.2200   5.5796   5.8962   36.705   13.798   30.982   11.136 5.722717 17.73110     ? 
1 1 1    1    7   44 o   62.309   6.6936   26.884   5.4132  ?    31.611   7.7812   22.451   7.5356   68.176   8.5092   56.441   10.335 11.73516 13.38718     ? 
1 1 1    1    7   45 o   22.512   6.2755  -4.0569   3.7581  ?  -15.5193   5.4465   6.3595   5.1921   13.736   6.8850   31.289   10.494 -17.55282 12.55096     ? 
1 1 1    1    7   46 o  203.708   4.8847  281.743   13.346  ?   285.773   18.905  277.738   18.843  205.174   6.8695  202.242   6.9463 2.932449 9.769403     ? 
1 1 1    1    7   47 o   17.676   5.8138  -5.6720   3.5360  ?  -10.8367   5.2179  -1.2863   4.8084   14.979   7.3729   20.373   8.9913 -5.393369 11.62764     ? 
1 1 1    1    7   48 o   21.770   6.8991  -2.4670   4.1591  ?   -1.6533   6.0735  -3.1855   5.7072   22.802   10.082   20.738   9.4203 2.064039 13.79825     ? 
1 1 1    1    7   49 o   52.185   7.7543   19.770   5.2556  ?    18.619   7.4455   20.914   7.4196   50.545   11.269   53.825   10.654 -3.279160 15.50854     ? 
1 1 1    1    7   50 f   58.357   9.3324   24.762   7.0339  ?    21.586   9.0495   29.609   11.180   53.846   12.730   62.868   13.649 -9.022297 18.66471     ? 
1 1 1    1    7   51 o   31.196   8.4424   5.2864   4.9097  ?    6.2747   7.3900   4.5055   6.5690   32.724   12.343   29.668   11.522 3.056660 16.88480     ? 
1 1 1    1    7   52 o  112.015   6.6224   88.634   9.9262  ?    82.638   14.121   94.489   13.956  108.037   9.7449  115.993   8.9701 -7.955780 13.24485     ? 
1 1 1    1    7   53 f  102.813   6.1943   73.083   8.4145  ?    66.454   10.831   83.177   13.365   97.309   8.2981  108.317   9.1989 -11.00834 12.38867     ? 
1 1 1    1    7   54 o   19.837   6.5779  -5.8836   4.2150  ?   -7.9157   5.3042  -2.4016   6.9433   16.380   7.9207   23.295   10.504 -6.914631 13.15585     ? 
1 1 1    1    7   55 o   29.911   7.6613   3.8307   4.9154  ?    11.435   6.4016  -7.0934   7.6726   38.446   11.512   21.376   10.112 17.06972 15.32260     ? 
1 1 1    1    7   56 o   17.982   5.9729  -8.4448   3.9681  ?  -16.6699   5.5647   0.0643   5.6599   13.320   6.7136   22.644   9.8808 -9.323738 11.94587     ? 
1 1 1    1    7   57 o   35.193   8.0072   8.4284   5.0533  ?    17.101   7.2322   0.1555   7.0635   45.703   11.737   24.683   10.895 21.02033 16.01434     ? 
1 1 1    1    7   58 o   27.167   7.6467   2.1322   4.7728  ?   -5.1423   6.6195   10.009   6.8880   19.852   9.3911   34.483   12.070 -14.63118 15.29343     ? 
1 1 1    1    8    0 o  758.581   11.633  3863.16  118.305   90.000  3863.16  118.305   0.0000   0.0000  758.581   11.633  758.581   11.633 0.000000 0.000000  1.00 
1 1 1    1    8    1 o  1253.29   12.045 10548.57  202.489  260.200 10527.48  286.116 10569.73  286.609  1252.04   17.037  1254.55   17.032 -2.510132 24.09094  0.99 
1 1 1    1    8    2 o  1321.15   10.910 11719.17  193.339  233.600 11720.69  273.427 11717.65  273.419  1321.23   15.429  1321.06   15.431 0.1716309 21.82097  0.98 
1 1 1    1    8    3 o  650.695   6.9637  2837.17   60.159   19.800  2814.97   79.453  2866.99   92.097  647.738   9.1450  653.652   10.504 -5.914063 13.92745  0.96 
1 1 1    1    8    4 o  653.388   6.9943  2865.65   60.673   21.800  2872.24   80.327  2856.89   92.580  654.287   9.1531  652.489   10.578 1.797546 13.98864  0.98 
1 1 1    1    8    5 o  494.972   5.6089  1643.46   37.232  339.300  1682.75   52.926  1604.97   52.387  500.829   7.8787  489.115   7.9852 11.71420 11.21776  0.96 
1 1 1    1    8    6 o  590.505   6.6086  2342.53   51.813  331.400  2359.92   68.703  2319.59   78.902  593.071   8.6366  587.939   10.005 5.132446 13.21730  0.92 
1 1 1    1    8    7 o  530.365   6.2613  1891.70   44.086  152.900  1918.57   58.546  1856.50   66.999  534.747   8.1625  525.984   9.4967 8.762756 12.52252  0.92 
1 1 1    1    8    8 o  673.722   6.6086  3046.02   59.719  190.400  3032.68   84.363  3059.43   84.550  672.242   9.3562  675.201   9.3359 -2.959839 13.21729  0.95 
1 1 1    1    8    9 f  496.313   7.2927  1663.78   47.563  269.600  1600.28   74.434  1707.59   61.835  488.211   11.367  504.415   9.1394 -16.20395 14.58542  0.91 
1 1 1    1    8   10 o  681.448   7.7020  3117.74   70.389   10.800  3189.79  100.138  3047.37   98.961  689.234   10.832  673.662   10.952 15.57214 15.40391  0.96 
1 1 1    1    8   11 o  856.024   8.3872  4928.65   95.331   56.000  4960.73  126.403  4886.32  145.173  859.373   10.966  852.675   12.693 6.698181 16.77432  0.98 
1 1 1    1    8   12 o  404.695   6.4044  1101.53   32.753   67.100  1094.76   56.713  1104.92   40.121  403.670   10.474  405.720   7.3725 -2.050079 12.80890  0.99 
1 1 1    1    8   13 o  473.306   6.8645  1527.67   40.965   25.300  1437.46   70.216  1574.22   50.439  462.401   11.321  484.211   7.7662 -21.81061 13.72892  0.94 
1 1 1    1    8   14 o  540.841   5.8762  1964.72   42.627  215.000  1976.02   60.375  1953.49   60.193  542.393   8.2989  539.289   8.3215 3.103638 11.75241  0.96 
1 1 1    1    8   15 o  412.131   5.6711  1143.51   31.011  191.200  1159.67   41.114  1122.17   47.232  415.567   7.3760  408.695   8.6162 6.871735 11.34212  0.95 
1 1 1    1    8   16 o  270.111   4.6723  489.823   16.927  297.500  492.561   23.971  487.100   23.907  270.864   6.5979  269.358   6.6173 1.506561 9.344549  0.52 
1 1 1    1    8   17 o  290.126   4.7486  565.199   18.478   59.900  572.748   26.195  557.723   26.069  292.056   6.6870  288.197   6.7439 3.859192 9.497154  0.85 
1 1 1    1    8   18 o  154.762   4.4465  160.787   9.2296  147.900  163.064   13.070  158.523   13.035  155.856   6.2523  153.668   6.3241 2.187454 8.893035  0.84 
1 1 1    1    8   19 o  477.129   5.5550  1528.87   35.551  111.800  1522.97   50.253  1534.78   50.299  476.207   7.8676  478.052   7.8444 -1.845551 11.11008  0.91 
1 1 1    1    8   20 o  535.464   6.3479  1927.74   45.114  136.400  1936.17   59.711  1916.52   68.866  536.900   8.2916  534.028   9.6142 2.871765 12.69582  0.93 
1 1 1    1    8   21 o  397.126   5.6073  1057.53   29.558  288.300  1049.72   39.019  1068.05   45.279  395.440   7.3565  398.813   8.4645 -3.373505 11.21455  0.93 
1 1 1    1    8   22 o  305.425   5.9099  625.580   22.826  139.800  624.149   27.942  628.451   39.577  304.956   6.8311  305.893   9.6459 -0.9374390 11.81982  0.92 
1 1 1    1    8   23 o  388.824   5.9688  1014.94   31.119  213.700  980.734   43.758  1049.94   44.265  382.192   8.5360  395.457   8.3451 -13.26550 11.93753  0.94 
1 1 1    1    8   24 o  967.010   9.2024  6276.63  118.082   88.000  6363.32  181.272  6212.73  155.631  972.622   13.895  961.398   12.069 11.22418 18.40472  0.99 
1 1 1    1    8   25 o  451.813   7.0937  1379.55   42.080   24.700  1414.60   54.597  1328.26   66.044  459.000   8.8681  444.625   11.074 14.37512 14.18745  0.94 
1 1 1    1    8   26 f  788.321   7.9554  4175.92   83.250  256.100  4176.21  127.191  4175.70  110.114  788.234   12.030  788.408   10.413 -0.1741333 15.91085  0.98 
1 1 1    1    8   27 o  961.580   9.1705  6208.46  116.991  154.000  6294.77  179.722  6145.00  154.115  967.166   13.854  955.994   12.019 11.17200 18.34091  0.99 
1 1 1    1    8   28 o   92.701   5.4972   56.691   6.7750   69.600   49.464   8.9152   66.570   10.423   85.831   7.7440   99.572   7.8043 -13.74097 10.99441  0.75 
1 1 1    1    8   29 o  456.006   5.5463  1396.28   33.923  125.000  1399.72   48.027  1392.85   47.922  456.567   7.8426  455.445   7.8446 1.121857 11.09254  0.95 
1 1 1    1    8   30 o  504.303   5.7662  1708.20   39.003  110.300  1718.08   55.216  1698.37   55.102  505.759   8.1396  502.847   8.1697 2.911743 11.53242  0.96 
1 1 1    1    8   31 o  172.630   4.7265  200.132   10.941   82.400  194.957   15.477  205.303   15.470  170.396   6.7717  174.865   6.5959 -4.468521 9.453080  0.16 
1 1 1    1    8   32 o  339.013   5.0620  771.914   23.016  250.800  761.461   32.512  782.417   32.588  336.710   7.1988  341.317   7.1183 -4.607483 10.12391  0.93 
1 1 1    1    8   33 o  216.578   4.7927  315.065   13.922   11.100  314.705   19.719  315.422   19.659  216.454   6.7921  216.702   6.7635 -0.2478333 9.585308  0.88 
1 1 1    1    8   34 o  309.552   6.3279  661.903   24.486  192.300  595.102   42.113  696.022   30.097  297.249   10.563  321.854   6.9716 -24.60541 12.65584  0.21 
1 1 1    1    8   35 o  581.874   7.6197  2278.19   56.009  181.000  2295.04   97.338  2269.85   68.482  582.978   12.448  580.769   8.7912 2.208801 15.23949  0.97 
1 1 1    1    8   36 o  428.106   9.1100  1266.91   44.931  ?   1187.63   89.295  1293.79   51.992  417.927   15.930  438.286   8.8441 -20.35873 18.22002     ? 
1 1 1    1    8   37 o   63.834   6.8085   27.435   5.7709  ?    27.895   8.8401   27.092   7.6182   64.274   10.254   63.393   8.9596 0.8806496 13.61691     ? 
1 1 1    1    8   38 o   86.718   6.7737   50.931   7.4693  ?    51.260   9.2190   50.303   12.743   87.223   7.8800   86.214   11.020 1.008736 13.54746     ? 
1 1 1    1    8   39 o  264.560   5.2749  469.711   18.549  ?   487.423   28.419  456.564   24.484  268.805   7.8822  260.315   7.0122 8.490021 10.54986     ? 
1 1 1    1    8   40 o   72.873   6.4653   35.908   6.2380  ?    36.107   9.6350   35.764   8.1849   72.996   9.8408   72.750   8.3880 0.2454529 12.93057     ? 
1 1 1    1    8   41 o   81.023   6.3240   45.534   6.6631  ?    49.968   8.7067   39.268   10.351   86.013   7.5469   76.034   10.150 9.979111 12.64804     ? 
1 1 1    1    8   42 o   79.227   5.7490   42.672   6.0669  ?    48.602   8.6048   36.811   8.5553   84.773   7.5676   73.682   8.6566 11.09105 11.49810     ? 
1 1 1    1    8   43 o  145.114   4.9326  142.443   9.5948  ?   148.627   13.595  136.307   13.543  148.277   6.8357  141.952   7.1131 6.325287 9.865263     ? 
1 1 1    1    8   44 o   35.913   8.1335   8.6985   4.4673  ?    7.2096   6.3994   10.114   6.2391   33.768   11.645   38.059   11.358 -4.291492 16.26695     ? 
1 1 1    1    8   45 o   98.699   6.6061   67.280   8.6307  ?    62.621   13.029   70.922   11.521   95.437   10.178  101.961   8.4242 -6.523552 13.21228     ? 
1 1 1    1    8   46 o   37.412   8.1426   9.7309   4.5331  ?    7.9076   6.5002   11.457   6.3250   34.736   11.741   40.088   11.285 -5.352863 16.28518     ? 
1 1 1    1    8   47 o   41.519   8.3278   12.487   4.9571  ?    15.318   6.7502   9.1738   7.3034   46.035   11.068   37.004   12.446 9.030563 16.65554     ? 
1 1 1    1    8   48 o   71.306   7.4408   34.841   7.0671  ?    30.256   9.4157   40.755   10.695   65.978   10.640   76.633   10.405 -10.65503 14.88152     ? 
1 1 1    1    8   49 o   92.943   7.3298   61.530   8.8844  ?    65.521   11.561   55.775   13.884   97.229   8.8652   88.658   11.675 8.570686 14.65964     ? 
1 1 1    1    8   50 o  139.257   5.6287  135.112   10.360  ?   142.620   13.788  125.377   15.699  144.134   7.1318  134.380   8.7101 9.754578 11.25737     ? 
1 1 1    1    8   51 o   20.435   6.6442  -4.8056   4.3731  ?  -10.7469   6.8622  -0.7425   5.6747   18.388   8.9196   22.483   9.8500 -4.095669 13.28841     ? 
1 1 1    1    8   52 o   34.061   8.9992   5.7400   5.9447  ?    12.076   8.5171  -0.2784   8.3011   40.652   13.435   27.470   11.977 13.18249 17.99840     ? 
1 1 1    1    8   53 o   38.117   8.1359   10.576   4.9647  ?    16.408   6.8352   4.0635   7.2231   46.592   11.096   29.642   11.901 16.94989 16.27176     ? 
1 1 1    1    8   54 f  140.328   8.4557  156.210   14.491  ?   200.052   19.233   98.639   22.040  168.138   8.5283  112.519   14.604 55.61918 16.91148     ? 
1 1 1    1    8   55 o   26.128   7.6985   2.4071   4.4821  ?    2.9485   6.2406   1.8302   6.4415   26.570   10.915   25.686   10.859 0.8847942 15.39701     ? 
1 1 1    1    8   56 o   38.073   8.0669   10.615   5.0493  ?    3.0420   6.9737   18.959   7.3204   27.382   11.420   48.764   11.397 -21.38186 16.13372     ? 
1 1 1    1    8   57 o   31.390   8.4006   6.6605   4.9480  ?    9.5849   7.1527   3.9766   6.8522   34.836   12.292   27.944   11.454 6.891216 16.80126     ? 
1 1 1    1    8   58 o   38.612   9.1507   13.531   5.5899  ?    14.153   7.8549   12.892   7.9568   39.471   12.895   37.753   12.987 1.718597 18.30135     ? 
1 1 1    1    9    0 o  563.475   11.941  2133.11   90.154   90.000   0.0000   0.0000  2133.11   90.154  563.475   11.941  563.475   11.941 -0.000000 0.000000  1.00 
1 1 1    1    9    1 o  732.719   8.5357  3613.02   79.111   91.000  3631.87   97.050  3575.69  136.579  735.683   9.8351  729.754   13.954 5.929138 17.07135  0.98 
1 1 1    1    9    2 f  379.403   5.4631  968.167   27.502  161.000  948.619   41.868  983.003   36.475  376.015   8.3015  382.791   7.1040 -6.775879 10.92617  0.86 
1 1 1    1    9    3 o  541.915   6.3164  1970.76   45.443   17.800  1968.90   69.387  1972.16   60.134  541.670   9.5503  542.160   8.2693 -0.4892578 12.63286  0.93 
1 1 1    1    9    4 o  517.380   5.7192  1796.00   39.688  294.200  1806.10   56.209  1785.95   56.047  518.832   8.0771  515.928   8.0992 2.903809 11.43836  0.98 
1 1 1    1    9    5 o  343.935   5.3109  796.047   24.233   59.200  810.686   32.154  776.799   36.869  347.617   6.8961  340.252   8.0787 7.365448 10.62170  0.91 
1 1 1    1    9    6 o  254.768   4.9473  435.138   16.739  208.200  433.114   22.146  437.834   25.566  254.084   6.4982  255.451   7.4616 -1.366226 9.894531  0.18 
1 1 1    1    9    7 o  556.439   5.9351  2077.87   44.297  241.400  2081.08   62.670  2074.66   62.620  556.869   8.3904  556.009   8.3967 0.8594971 11.87027  0.95 
1 1 1    1    9    8 o  553.789   7.6076  2047.64   55.391  115.600  2117.66   88.153  2001.96   71.203  561.502   11.705  546.077   9.7212 15.42560 15.21521  0.94 
1 1 1    1    9    9 o  285.500   6.1628  556.084   22.999  228.100  503.221   35.864  593.005   29.973  273.753   9.7675  297.249   7.5178 -23.49585 12.32558  0.95 
1 1 1    1    9   10 o  526.529   6.2788  1867.09   43.897   99.900  1820.93   66.549  1902.64   58.405  520.701   9.5286  532.356   8.1794 -11.65491 12.55770  0.98 
1 1 1    1    9   11 o  646.049   7.4582  2804.82   64.628   33.100  2788.55   91.302  2821.17   91.494  644.168   10.567  647.930   10.528 -3.761780 14.91638  0.97 
1 1 1    1    9   12 o  509.225   8.0867  1743.26   55.216  134.200  1806.62   78.819  1682.19   77.377  518.321   11.337  500.129   11.535 18.19168 16.17344  0.98 
1 1 1    1    9   13 o  459.169   5.8916  1415.81   35.904  155.500  1413.08   47.441  1419.46   54.931  458.706   7.7107  459.633   8.9101 -0.9279175 11.78319  0.92 
1 1 1    1    9   14 o  599.985   6.6960  2416.88   53.321  245.000  2402.47   70.391  2436.28   81.676  597.978   8.7763  601.992   10.115 -4.014099 13.39192  0.98 
1 1 1    1    9   15 o  170.426   5.3173  190.170   11.555  101.000  180.120   14.112  210.619   20.129  163.797   6.4231  177.054   8.4758 -13.25679 10.63466  0.94 
1 1 1    1    9   16 o  599.645   6.2162  2416.61   49.997  151.400  2402.95   70.626  2430.34   70.786  597.944   8.8061  601.346   8.7761 -3.401733 12.43245  0.99 
1 1 1    1    9   17 o  197.797   4.4923  262.640   11.918  287.300  260.499   16.858  264.779   16.851  196.991   6.3802  198.604   6.3257 -1.613251 8.984507  0.93 
1 1 1    1    9   18 o  530.479   5.8302  1890.16   41.484  293.100  1892.50   58.710  1887.82   58.624  530.807   8.2461  530.151   8.2442 0.6565552 11.66044  0.97 
1 1 1    1    9   19 o  353.489   4.9974  838.934   23.693  119.000  830.415   33.474  847.487   33.541  351.690   7.0962  355.289   7.0383 -3.599915 9.994721  0.99 
1 1 1    1    9   20 o  234.334   4.6039  368.543   14.470  328.200  373.384   20.506  363.742   20.421  235.867   6.4817  232.800   6.5400 3.066895 9.207870  0.66 
1 1 1    1    9   21 o  651.411   6.5159  2849.44   56.929  201.900  2889.10   80.838  2810.42   80.185  655.910   9.1885  646.911   9.2411 8.998657 13.03179  0.98 
1 1 1    1    9   22 o  320.429   5.2723  688.618   22.444  141.000  685.115   29.719  693.267   34.239  319.500   6.9349  321.358   7.9433 -1.857697 10.54463  0.96 
1 1 1    1    9   23 o  383.425   5.5753  989.548   28.368   11.600  968.141   43.143  1005.85   37.653  379.734   8.4705  387.117   7.2516 -7.383118 11.15051  0.93 
1 1 1    1    9   24 o  328.635   5.3878  728.052   23.484  270.600  702.911   35.657  747.311   31.208  323.580   8.2156  333.690   6.9726 -10.11060 10.77555  0.92 
1 1 1    1    9   25 o  216.311   5.6470  312.144   15.492  334.700  308.169   18.971  320.099   26.838  214.291   6.6004  218.332   9.1646 -4.041336 11.29405  0.94 
1 1 1    1    9   26 o  362.953   5.5324  884.524   26.640  191.300  883.658   40.786  885.169   35.180  362.770   8.3822  363.137   7.2228 -0.3664856 11.06481  0.83 
1 1 1    1    9   27 o  652.580   8.0263  2849.19   66.093  179.300  2904.00  115.479  2822.49   80.600  656.957   13.105  648.203   9.2704 8.753540 16.05263  0.98 
1 1 1    1    9   28 o  1081.91   12.056  7886.62  171.313  143.700  7937.96  271.716  7852.76  220.708  1084.20   18.684  1079.61   15.241 4.593872 24.11239  0.99 
1 1 1    1    9   29 o  767.338   8.9551  3987.89   86.838   4.5000  3886.18  149.554  4039.62  106.661  759.452   14.682  775.224   10.258 -15.77264 17.91011  0.98 
1 1 1    1    9   30 o   91.245   5.8711   58.092   6.8910   93.100   46.334   10.696   66.434   9.0100   83.020   9.6058   99.469   6.7532 -16.44988 11.74211  0.45 
1 1 1    1    9   31 o  227.365   5.7742  346.846   17.409  247.400  350.285   26.771  344.326   22.916  228.311   8.7420  226.419   7.5459 1.892410 11.54830  0.72 
1 1 1    1    9   32 o  412.450   5.3482  1143.07   29.587   46.000  1137.18   41.854  1148.95   41.831  411.385   7.5851  413.515   7.5419 -2.129272 10.69646  0.92 
1 1 1    1    9   33 o  294.328   4.9328  581.997   19.471  121.200  570.265   27.509  593.775   27.564  291.351   7.0394  297.305   6.9121 -5.954224 9.865579  0.88 
1 1 1    1    9   34 o  272.701   4.8778  499.768   17.841  196.000  500.825   25.273  498.719   25.191  272.988   6.9022  272.414   6.8942 0.5739136 9.755532  0.92 
1 1 1    1    9   35 o  111.826   5.8287   84.229   8.7233  ?    91.098   12.383   77.462   12.291  116.371   7.9332  107.282   8.5416 9.088463 11.65738     ? 
1 1 1    1    9   36 o  202.849   5.2091  277.846   14.032  ?   269.609   21.230  284.236   18.698  200.118   7.9093  205.579   6.7810 -5.461319 10.41819     ? 
1 1 1    1    9   37 o  121.640   5.8523   99.985   9.5031  ?   111.431   13.464   88.622   13.415  128.629   7.8040  114.651   8.7232 13.97797 11.70458     ? 
1 1 1    1    9   38 o   76.317   6.4867   41.175   6.3342  ?    49.748   8.4430   30.136   9.5801   85.929   7.3254   66.705   10.707 19.22352 12.97347     ? 
1 1 1    1    9   39 o  103.328   5.6626   71.520   7.7917  ?    76.398   11.890   67.848   10.315  106.365   8.3342  100.290   7.6683 6.075508 11.32527     ? 
1 1 1    1    9   40 o  153.067   5.2902  156.786   10.774  ?   168.771   16.528  147.931   14.207  158.065   7.7957  148.069   7.1535 9.996262 10.58046     ? 
1 1 1    1    9   41 o  139.675   6.1846  134.875   10.787  ?   140.047   13.201  124.483   18.712  144.061   6.8316  135.288   10.312 8.772903 12.36929     ? 
1 1 1    1    9   42 o   73.595   6.5791   38.211   6.2458  ?    45.736   8.3866   28.839   9.3589   82.205   7.6061   64.985   10.737 17.22044 13.15823     ? 
1 1 1    1    9   43 f  154.280   4.9268  161.262   10.183  ?   169.147   14.343  153.247   14.461  158.128   6.7624  150.432   7.1667 7.695572 9.853515     ? 
1 1 1    1    9   44 o   79.896   5.8106   43.572   6.1964  ?    38.640   8.7559   48.521   8.7702   75.287   8.6707   84.505   7.7375 -9.217941 11.62110     ? 
1 1 1    1    9   45 o   92.738   5.4496   58.576   6.7768  ?    57.420   9.6275   59.711   9.5406   91.811   7.8180   93.665   7.5941 -1.854202 10.89912     ? 
1 1 1    1    9   46 o   28.487   7.6430   3.5853   4.1792  ?    0.5757   5.8537   6.7143   5.9687   24.508   10.356   32.467   11.243 -7.959608 15.28601     ? 
1 1 1    1    9   47 o  108.523   6.0092   80.735   8.7323  ?    75.096   12.301   86.463   12.398  104.628   8.7653  112.418   8.2225 -7.790352 12.01833     ? 
1 1 1    1    9   48 o   42.102   8.0494   12.872   4.6662  ?    14.045   6.5978   11.698   6.6001   43.941   11.170   40.264   11.593 3.677235 16.09885     ? 
1 1 1    1    9   49 o   27.120   7.9404   1.6418   4.7974  ?   -0.6972   6.9183   3.8084   6.6583   25.063   10.931   29.177   11.520 -4.114353 15.88075     ? 
1 1 1    1    9   50 o   98.400   6.0098   67.115   7.8761  ?    65.251   10.475   69.540   11.946   97.017   8.0500   99.783   8.9256 -2.765656 12.01953     ? 
1 1 1    1    9   51 o   40.655   8.1099   12.212   5.3839  ?    2.0355   8.1668   20.035   7.1601   29.179   12.276   52.131   10.601 -22.95155 16.21976     ? 
1 1 1    1    9   52 o   61.458   8.1348   28.675   6.3176  ?    24.033   10.017   31.742   8.1410   55.795   13.525   67.120   9.0428 -11.32470 16.26956     ? 
1 1 1    1    9   53 o   28.802   7.3777   2.8079   4.4182  ?   -5.1213   6.2979   10.492   6.1998   20.171   9.4204   37.433   11.357 -17.26190 14.75532     ? 
1 1 1    1    9   54 o   29.099   7.9905   4.2460   4.5569  ?    7.2083   6.6861   1.6762   6.2273   32.651   11.841   25.548   10.732 7.103027 15.98098     ? 
1 1 1    1    9   55 o   24.374   7.2831  -0.2606   4.4158  ?    5.2812   6.3547  -5.4351   6.1405   29.389   11.355   19.359   9.1232 10.03043 14.56614     ? 
1 1 1    1    9   56 o   51.376   7.9802   21.493   5.6315  ?    30.640   7.9781   12.410   7.9502   64.097   9.2798   38.655   12.985 25.44158 15.96041     ? 
1 1 1    1    9   57 o   26.617   7.8518   3.0559   4.6844  ?    4.6774   6.7904   1.5835   6.4707   28.368   11.487   24.865   10.708 3.502419 15.70362     ? 
1 1 1    1   10    0 o  452.086   9.4851  1395.58   54.044   90.000  1438.08   66.675  1314.19   92.280  462.571   10.759  441.602   15.624 0.000000 0.000000  0.08 
1 1 1    1   10    1 o  1527.79   12.410 15697.86  254.300   93.700 15768.11  360.334 15628.14  358.938  1531.19   17.545  1524.38   17.555 6.813965 24.81939  0.99 
1 1 1    1   10    2 o  1118.37   10.975  8407.25  164.625   35.700  8425.30  233.014  8389.25  232.615  1119.57   15.517  1117.17   15.524 2.398926 21.94908  0.98 
1 1 1    1   10    3 o  751.544   7.6430  3790.69   76.257  257.600  3781.12  100.831  3803.48  116.559  750.497   10.017  752.591   11.547 -2.093689 15.28601  0.97 
1 1 1    1   10    4 o  593.784   7.5198  2368.05   56.472  242.400  2369.31   69.185  2365.55   97.751  594.140   8.6816  593.429   12.281 0.7102661 15.03961  0.96 
1 1 1    1   10    5 o  397.301   5.5443  1056.75   29.242   79.900  1041.51   38.550  1077.42   44.874  393.954   7.2955  400.648   8.3505 -6.694733 11.08851  0.98 
1 1 1    1   10    6 o  536.871   9.0892  1891.67   52.253   65.700  1862.49   58.171  2013.57  118.908  526.750   8.2333  546.991   16.207 -20.24115 18.17847  0.98 
1 1 1    1   10    7 o  771.370   12.499  3997.60  121.721  281.600  3975.35  148.670  4042.84  211.996  768.721   14.419  774.019   20.420 -5.297791 24.99737  0.97 
1 1 1    1   10    8 o  509.084   7.3626  1747.30   49.279  174.500  1710.27   77.376  1772.57   63.919  504.434   11.436  513.735   9.2761 -9.300385 14.72512  0.98 
1 1 1    1   10    9 o  193.702   4.4362  251.828   11.525  133.100  248.366   16.295  255.293   16.302  192.369   6.3155  195.035   6.2318 -2.665970 8.872420  0.61 
1 1 1    1   10   10 o  199.875   5.1492  268.234   13.804  320.400  267.063   19.581  269.391   19.463  199.440   7.3197  200.309   7.2442 -0.8695679 10.29839  0.85 
1 1 1    1   10   11 o  296.477   7.2999  565.543   23.357   3.8000  634.354   53.245  549.146   25.992  306.955   12.932  285.999   6.7755 20.95578 14.59977  0.90 
1 1 1    1   10   12 o  399.710   5.5978  1068.06   29.711  212.300  1107.45   45.707  1039.24   39.098  406.025   8.3927  393.394   7.4097 12.63129 11.19558  0.91 
1 1 1    1   10   13 o  235.757   4.5773  373.138   14.474  202.000  374.547   20.473  371.729   20.466  236.203   6.4622  235.311   6.4845 0.8912354 9.154693  0.96 
1 1 1    1   10   14 o  301.152   5.1845  610.691   20.704  125.000  619.984   27.411  598.347   31.592  303.861   6.7254  298.443   7.8921 5.418365 10.36907  0.83 
1 1 1    1   10   15 o  180.159   4.4472  217.912   10.745  243.500  212.769   15.165  223.096   15.226  178.023   6.3511  182.295   6.2270 -4.272659 8.894465  0.68 
1 1 1    1   10   16 o  330.678   4.8957  734.139   21.714  350.800  741.278   30.745  727.034   30.671  332.284   6.8983  329.073   6.9488 3.210632 9.791449  0.96 
1 1 1    1   10   17 o  193.893   4.5557  252.420   11.837  133.000  266.451   16.825  238.670   16.657  199.233   6.2962  188.553   6.5861 10.68037 9.111484  0.92 
1 1 1    1   10   18 o  525.982   5.8168  1858.05   41.037   99.400  1846.12   57.959  1870.04   58.110  524.287   8.2419  527.676   8.2103 -3.388977 11.63353  0.95 
1 1 1    1   10   19 o  688.788   6.7398  3185.88   62.255  319.800  3275.49   88.809  3099.30   87.294  698.313   9.4816  679.262   9.5813 19.05139 13.47969  0.98 
1 1 1    1   10   20 o  185.715   5.6650  235.170   13.155  290.400  221.337   22.918  241.967   16.065  181.542   9.4120  189.887   6.3076 -8.344498 11.33008  0.92 
1 1 1    1   10   21 o  488.890   7.2612  1597.28   46.591  321.400  1645.18   74.469  1566.47   59.724  494.803   11.221  482.976   9.2193 11.82697 14.52243  0.90 
1 1 1    1   10   22 o  209.391   7.4842  301.913   16.578  207.000  282.628   37.125  306.717   18.529  204.995   13.502  213.786   6.4615 -8.791321 14.96843  0.94 
1 1 1    1   10   23 o  308.640   5.2473  638.044   21.509  154.800  648.783   32.928  630.052   28.406  310.883   7.8968  306.397   6.9121 4.486816 10.49455  0.92 
1 1 1    1   10   24 o  260.438   5.8233  458.079   19.178   4.6000  463.668   23.563  447.109   33.010  262.851   6.6834  258.024   9.5380 4.826904 11.64651  0.83 
1 1 1    1   10   25 o  580.177   6.6324  2259.97   51.078  197.000  2254.91   67.515  2266.73   78.108  579.481   8.6863  580.874   10.025 -1.393250 13.26474  0.99 
1 1 1    1   10   26 o  963.433   9.2048  6250.39  117.728  150.700  6207.09  179.498  6283.07  155.957  960.277   13.936  966.590   12.029 -6.312500 18.40967  0.99 
1 1 1    1   10   27 o  601.842   6.7902  2433.32   54.222  359.300  2435.37   83.015  2431.79   71.606  601.984   10.281  601.700   8.8725 0.2835083 13.58039  0.98 
1 1 1    1   10   28 o  890.075   9.7466  5332.78  116.337   41.500  5189.29  163.092  5481.43  165.997  877.871   13.851  902.279   13.716 -24.40765 19.49310  0.99 
1 1 1    1   10   29 o  245.993   4.7874  406.428   15.781  227.000  384.279   22.229  428.934   22.407  239.227   6.9276  252.759   6.6093 -13.53151 9.574726  0.92 
1 1 1    1   10   30 o  466.843   5.5817  1463.98   34.951  262.000  1462.95   49.451  1465.02   49.406  466.677   7.9002  467.009   7.8872 -0.3320313 11.16339  0.96 
1 1 1    1   10   31 o  283.037   4.8949  538.108   18.581  256.500  530.367   26.280  545.845   26.275  280.998   6.9728  285.076   6.8716 -4.077301 9.789721  0.89 
1 1 1    1   10   32 o  104.073   5.2182   72.756   7.2758   44.800   77.586   10.392   68.113   10.190  107.464   7.2098  100.682   7.5456 6.781990 10.43630  0.89 
1 1 1    1   10   33 o  276.019   4.8839  512.016   18.073  203.500  492.735   25.478  531.547   25.642  270.779   7.0150  281.259   6.7971 -10.48004 9.767833  0.96 
1 1 1    1   10   34 o  249.993   5.2304  420.093   17.364  207.700  419.559   22.985  420.804   26.501  249.852   6.8585  250.135   7.8988 -0.2829285 10.46090  0.93 
1 1 1    1   10   35 o  362.970   6.6674  892.073   31.810  ?   908.900   41.296  867.522   49.883  367.393   8.3802  358.548   10.372 8.845459 13.33477     ? 
1 1 1    1   10   36 o  386.960   6.1145  1009.00   31.716  ?   960.821   44.496  1058.77   45.219  377.540   8.7868  396.380   8.5052 -18.84000 12.22891     ? 
1 1 1    1   10   37 o  198.439   5.6034  266.161   14.798  ?   308.263   21.134  225.667   20.727  213.945   7.3647  182.932   8.4472 31.01363 11.20687     ? 
1 1 1    1   10   38 o  291.106   5.3652  573.175   20.720  ?   583.792   27.494  559.220   31.521  294.360   6.9636  287.851   8.1640 6.509460 10.73045     ? 
1 1 1    1   10   39 o  266.435   5.2981  477.812   18.761  ?   487.742   28.657  470.364   24.819  268.749   7.9499  264.121   7.0057 4.627960 10.59628     ? 
1 1 1    1   10   40 o  110.195   5.6609   81.687   8.2706  ?    84.684   12.798   79.537   10.838  111.863   8.5296  108.527   7.4452 3.336044 11.32189     ? 
1 1 1    1   10   41 f  151.923   5.4219  158.349   10.822  ?   169.278   14.260  143.505   16.619  158.346   6.7139  145.501   8.5153 12.84521 10.84381     ? 
1 1 1    1   10   42 o  139.516   4.9617  131.658   9.2839  ?   133.456   13.096  129.841   13.163  140.485   6.9501  138.548   7.0831 1.937332 9.923395     ? 
1 1 1    1   10   43 o  115.176   5.1699   90.167   7.9513  ?   100.246   11.278   80.204   11.212  121.659   6.9111  108.693   7.6908 12.96632 10.33979     ? 
1 1 1    1   10   44 o   65.370   8.1971   29.889   6.9736  ?    31.097   10.634   28.977   9.2372   65.884   12.491   64.857   10.618 1.026764 16.39416     ? 
1 1 1    1   10   45 o   66.900   6.2441   30.632   5.6030  ?    30.722   7.9360   30.542   7.9118   66.998   8.8310   66.802   8.8301 0.1965103 12.48828     ? 
1 1 1    1   10   46 o   28.770   7.8047   3.9672   4.2655  ?    5.4047   5.9803   2.4785   6.0858   30.556   11.181   26.985   10.893 3.570374 15.60942     ? 
1 1 1    1   10   47 o   75.679   6.9175   39.538   7.0198  ?    40.698   10.065   38.440   9.7954   76.761   9.7757   74.597   9.7898 2.163574 13.83492     ? 
1 1 1    1   10   48 o   65.648   7.2033   31.016   6.0615  ?    27.009   9.0894   34.224   8.1345   60.935   11.543   70.360   8.6195 -9.424366 14.40653     ? 
1 1 1    1   10   49 o   73.758   6.6396   38.086   6.4964  ?    39.018   8.6463   36.878   9.8443   75.029   8.5917   72.487   10.125 2.542221 13.27917     ? 
1 1 1    1   10   50 o   44.355   8.1879   15.133   5.2776  ?    21.271   7.1188   7.6427   7.8639   53.968   10.208   34.742   12.805 19.22586 16.37586     ? 
1 1 1    1   10   51 o   80.266   6.4295   44.340   6.8503  ?    52.787   10.624   38.330   8.9621   86.655   9.1407   73.877   9.0444 12.77843 12.85899     ? 
1 1 1    1   10   52 o   16.761   5.7503  -8.5951   3.9266  ?   -8.3632   6.1571  -8.7542   5.0979   18.026   8.6707   15.496   7.5554 2.529328 11.50067     ? 
1 1 1    1   10   53 o   37.625   7.5429   8.6759   5.1148  ?   -3.0455   7.2735   20.143   7.1941   23.408   10.634   51.841   10.701 -28.43345 15.08589     ? 
1 1 1    1   10   54 o   23.617   7.1491  -0.7190   4.2778  ?    4.2399   6.2169  -5.1784   5.8955   28.132   11.124   19.101   8.9826 9.031204 14.29815     ? 
1 1 1    1   10   55 o   26.563   7.6513   1.1299   4.6940  ?    7.6786   6.8644  -4.6219   6.4332   32.734   11.978   20.393   9.5230 12.34127 15.30270     ? 
1 1 1    1   10   56 o   35.081   8.7905   9.7040   5.1924  ?    8.8003   7.4347   10.565   7.2549   33.956   12.460   36.206   12.403 -2.250099 17.58106     ? 
1 1 1    1   10   57 o   22.405   7.1632  -1.5752   4.7201  ?   -5.0645   6.8393   1.5983   6.5225   20.235   9.5642   24.575   10.666 -4.340530 14.32644     ? 
1 1 1    1   11    0 o  564.936   10.378  2139.78   73.935  270.000  2123.39   90.298  2173.12  128.786  562.001   11.991  567.870   16.942 -0.000000 0.000000  1.00 
1 1 1    1   11    1 o  474.841   7.1249  1516.89   44.450  256.900  1526.59   57.449  1502.41   70.162  476.812   8.9828  472.871   11.062 3.941437 14.24990  0.96 
1 1 1    1   11    2 o  399.948   8.4252  1075.76   39.056   89.100  1076.36   45.062  1073.93   78.302  400.398   8.3906  399.498   14.613 0.8997192 16.85035  0.94 
1 1 1    1   11    3 o  306.513   5.5065  630.703   22.638  110.000  633.417   32.010  627.987   32.020  307.174   7.7693  305.853   7.8053 1.320953 11.01292  0.74 
1 1 1    1   11    4 o  137.354   5.0060  126.685   9.2143   7.3000  120.085   12.996  133.356   13.066  133.752   7.2444  140.955   6.9108 -7.202835 10.01201  0.31 
1 1 1    1   11    5 o  219.821   5.1850  324.376   15.287  193.500  320.468   21.565  328.324   21.674  218.490   7.3586  221.153   7.3067 -2.663239 10.37004  0.83 
1 1 1    1   11    6 o  127.074   5.5359  107.965   9.2859   76.700  110.963   14.572  105.916   12.049  128.540   8.4522  125.608   7.1517 2.932068 11.07187  0.37 
1 1 1    1   11    7 o  368.262   5.4144  909.235   26.483  175.300  920.601   40.493  900.739   35.008  370.240   8.1541  366.285   7.1257 3.954987 10.82885  0.89 
1 1 1    1   11    8 o  302.268   4.7598  613.378   19.298  110.200  611.281   27.278  615.479   27.304  301.751   6.7397  302.786   6.7231 -1.035004 9.519646  0.41 
1 1 1    1   11    9 o  250.007   5.3224  419.738   17.847  180.500  420.015   25.304  419.464   25.177  250.089   7.5434  249.926   7.5105 0.1628418 10.64474  0.89 
1 1 1    1   11   10 o  326.350   7.9343  736.091   27.446  120.900  684.323   61.172  749.139   30.710  318.664   14.312  334.035   6.8544 -15.37155 15.86851  0.88 
1 1 1    1   11   11 o  169.209   4.8041  192.727   10.770  319.600  188.997   16.491  195.501   14.223  167.762   7.3286  170.656   6.2136 -2.893921 9.608163  0.62 
1 1 1    1   11   12 o  288.889   5.8394  562.267   21.270  233.900  556.224   36.947  565.262   26.013  287.634   9.5768  290.145   6.6843 -2.511536 11.67882  0.69 
1 1 1    1   11   13 o  544.748   7.6507  1998.15   54.745  148.300  1988.04   86.556  2004.89   70.678  543.422   11.875  546.073   9.6495 -2.651550 15.30134  0.98 
1 1 1    1   11   14 o  707.467   8.9028  3391.28   82.777  105.800  3253.12  129.368  3487.06  107.714  694.904   13.880  720.029   11.153 -25.12585 17.80553  0.99 
1 1 1    1   11   15 o  429.941   6.6155  1258.33   35.849  293.500  1193.89   61.631  1291.29   44.073  421.361   10.905  438.521   7.4930 -17.15930 13.23100  0.87 
1 1 1    1   11   16 o  177.924   4.5323  212.554   10.809   56.700  222.571   15.339  202.676   15.233  182.092   6.2805  173.757   6.5361 8.335281 9.064539  0.71 
1 1 1    1   11   17 o  629.962   6.3894  2665.69   53.988   3.2000  2667.98   76.376  2663.40   76.326  630.232   9.0351  629.691   9.0369 0.5410767 12.77880  0.98 
1 1 1    1   11   18 o  415.536   5.2966  1159.07   29.519  155.000  1143.36   41.651  1174.92   41.843  412.706   7.5241  418.366   7.4566 -5.660004 10.59311  0.93 
1 1 1    1   11   19 o  475.993   5.5647  1520.91   35.527   10.300  1536.46   50.369  1505.51   50.117  478.416   7.8493  473.571   7.8899 4.845551 11.12937  0.96 
1 1 1    1   11   20 o  399.873   5.6130  1072.52   29.813  262.100  1067.01   39.457  1079.84   45.512  398.706   7.3781  401.041   8.4609 -2.335083 11.22601  0.96 
1 1 1    1   11   21 o  732.567   7.5967  3619.40   73.922  323.900  3713.33   98.674  3499.25  111.597  743.541   9.8940  721.593   11.530 21.94806 15.19333  0.98 
1 1 1    1   11   22 o  497.067   6.1506  1659.35   40.583   41.200  1655.75   61.974  1662.05   53.699  496.555   9.3050  497.580   8.0460 -1.025543 12.30123  0.91 
1 1 1    1   11   23 o  558.349   6.4842  2095.33   48.072  307.500  2079.92   73.229  2107.00   63.727  556.491   9.8107  560.206   8.4810 -3.715332 12.96834  0.98 
1 1 1    1   11   24 o  525.785   7.1352  1850.57   47.442  267.800  1837.42   58.008  1877.15   82.446  523.123   8.2672  528.448   11.632 -5.325134 14.27042  0.85 
1 1 1    1   11   25 o  464.561   5.5572  1449.06   34.627  143.600  1459.85   49.039  1438.32   48.901  466.288   7.8408  462.833   7.8772 3.454468 11.11436  0.96 
1 1 1    1   11   26 o  424.757   6.7529  1238.88   36.049  162.300  1133.17   61.684  1293.72   44.424  410.550   11.202  438.965   7.5451 -28.41504 13.50574  0.95 
1 1 1    1   11   27 o  389.033   6.0620  1016.00   31.598  219.400  1083.64   45.247  951.614   44.145  401.676   8.3983  376.389   8.7442 25.28641 12.12403  0.94 
1 1 1    1   11   28 o  174.316   5.7020  191.025   12.633  307.900  166.417   15.213  245.669   22.671  157.424   7.2050  191.208   8.8396 -33.78398 11.40397  0.81 
1 1 1    1   11   29 o  400.791   5.7401  1082.12   30.508  322.900  1099.99   40.411  1058.44   46.522  404.703   7.4446  396.878   8.7392 7.825104 11.48026  0.92 
1 1 1    1   11   30 f  471.650   5.6147  1494.73   35.520   98.300  1501.47   50.267  1488.00   50.198  472.714   7.9279  470.586   7.9529 2.128174 11.22938  0.95 
1 1 1    1   11   31 o  361.788   5.1639  879.361   25.058   33.100  888.665   35.533  870.157   35.343  363.693   7.2840  359.882   7.3217 3.810638 10.32785  0.94 
1 1 1    1   11   32 o  195.190   4.7579  255.959   12.456  248.000  258.474   17.659  253.468   17.573  196.145   6.7121  194.235   6.7453 1.910645 9.515884  0.62 
1 1 1    1   11   33 o  141.797   4.8468  135.137   9.2172   73.400  132.796   13.037  137.477   13.033  140.566   6.9148  143.028   6.7935 -2.461502 9.693615  0.82 
1 1 1    1   11   34 o  205.821   5.1226  283.983   14.036  ?   277.680   18.646  292.224   21.321  203.225   6.8405  208.416   7.6270 -5.190567 10.24518     ? 
1 1 1    1   11   35 o  140.040   5.2962  131.898   9.8376  ?   132.655   15.097  131.340   12.969  140.352   8.0197  139.728   6.9198 0.6239624 10.59238     ? 
1 1 1    1   11   36 o   59.994   7.6132   25.545   5.8376  ?    17.719   8.3876   32.897   8.1296   50.143   12.512   69.846   8.6777 -19.70289 15.22633     ? 
1 1 1    1   11   37 o  131.831   5.2950  116.168   9.3126  ?   108.089   12.409  126.586   14.091  126.644   7.3052  137.018   7.6670 -10.37454 10.59003     ? 
1 1 1    1   11   38 o   74.578   6.4065   38.370   6.2617  ?    42.374   8.3163   33.129   9.5151   79.240   7.8245   69.916   10.146 9.324097 12.81300     ? 
1 1 1    1   11   39 o  174.332   5.2098  203.546   12.077  ?   217.126   18.554  193.560   15.910  179.283   7.7155  169.382   7.0028 9.901077 10.41962     ? 
1 1 1    1   11   40 o   39.890   8.4538   11.191   4.9884  ?    7.5503   7.8278   13.680   6.4731   35.828   12.836   43.951   11.005 -8.123196 16.90758     ? 
1 1 1    1   11   41 o  156.749   5.3876  167.266   11.150  ?   172.117   14.664  160.616   17.170  159.598   6.8500  153.900   8.3176 5.698425 10.77519     ? 
1 1 1    1   11   42 o  267.007   4.9485  482.799   17.701  ?   513.792   25.179  452.517   24.889  275.547   6.8126  258.467   7.1791 17.07983 9.897021     ? 
1 1 1    1   11   43 o   95.611   5.4772   62.119   7.0219  ?    64.307   9.9906   59.983   9.8714   97.289   7.6560   93.933   7.8349 3.356125 10.95448     ? 
1 1 1    1   11   44 o   81.442   5.7922   45.416   6.2741  ?    52.620   8.9408   38.427   8.8066   87.928   7.5810   74.956   8.7594 12.97137 11.58436     ? 
1 1 1    1   11   45 o   16.528   5.5845  -8.2027   3.6018  ?  -13.2503   5.1016  -3.1860   5.0860   13.734   6.8503   19.321   8.8215 -5.587237 11.16892     ? 
1 1 1    1   11   46 o   81.279   6.3376   46.152   6.7772  ?    51.462   9.1241   39.617   10.122   86.809   7.8361   75.749   9.9627 11.06017 12.67520     ? 
1 1 1    1   11   47 o  126.939   5.5620  111.412   9.3536  ?   103.789   14.079  117.435   12.515  122.765   8.5500  131.114   7.1163 -8.348557 11.12407     ? 
1 1 1    1   11   48 o   40.199   9.0186   11.591   5.4593  ?    11.113   7.6028   12.100   7.8441   39.475   12.669   40.924   12.838 -1.448822 18.03710     ? 
1 1 1    1   11   49 o   76.537   6.1748   40.875   6.3290  ?    38.509   8.9804   43.210   8.9210   74.238   9.0187   78.837   8.4364 -4.598892 12.34952     ? 
1 1 1    1   11   50 f   65.207   7.4047   30.228   6.4354  ?    29.013   8.5675   31.800   9.7486   63.890   9.9977   66.525   10.925 -2.635056 14.80935     ? 
1 1 1    1   11   51 o   54.882   8.1948   22.767   5.8673  ?    19.054   9.0481   25.460   7.7075   49.795   13.297   59.970   9.5820 -10.17472 16.38960     ? 
1 1 1    1   11   52 o   30.872   8.1111   3.2893   4.9181  ?    11.832   7.7022  -2.5915   6.3904   39.604   12.756   22.141   10.022 17.46347 16.22227     ? 
1 1 1    1   11   53 o   20.729   6.6473  -2.8825   4.0659  ?   -0.5210   5.6912  -5.3443   5.8109   22.487   9.8576   18.972   8.9206 3.514935 13.29470     ? 
1 1 1    1   11   54 o   38.788   7.8430   10.561   5.0660  ?    20.617   7.3618   1.5152   6.9822   51.457   11.000   26.120   11.183 25.33666 15.68605     ? 
1 1 1    1   11   55 o   51.051   8.5984   21.428   5.8592  ?    25.664   8.3559   17.331   8.2183   56.735   11.376   45.366   12.896 11.36929 17.19688     ? 
1 1 1    1   11   56 o   28.491   8.2434   3.9898   5.1299  ?    6.9466   7.2268   0.9869   7.2830   31.426   12.118   25.555   11.178 5.870472 16.48670     ? 
1 1 1    1   12    0 o  612.105   8.8625  2519.54   72.679  270.000  2449.48  101.956  2591.92  103.631  603.434   12.609  620.776   12.457 -0.000000 0.000000  0.04 
1 1 1    1   12    1 o  442.819   5.5195  1313.20   31.750  197.500  1302.44   40.098  1331.29   51.984  440.466   6.7871  445.172   8.7060 -4.706116 11.03903  0.92 
1 1 1    1   12    2 o  482.223   5.9865  1559.75   38.320  221.400  1546.54   50.575  1577.56   58.717  479.882   7.8573  484.564   9.0342 -4.682373 11.97309  0.86 
1 1 1    1   12    3 o  385.245   5.4906  995.693   28.088   21.400  1003.77   42.944  989.653   37.131  386.573   8.2822  383.917   7.2106 2.655945 10.98124  0.95 
1 1 1    1   12    4 o  252.997   6.8206  399.835   18.913   67.100  484.061   42.938  379.562   21.066  268.215   11.935  237.779   6.6052 30.43622 13.64119  0.66 
1 1 1    1   12    5 o   43.961   7.0048   12.976   4.1303  203.000   0.0000   0.0000   12.976   4.1303  ?   ?    43.961   7.0048      ?      ?  0.69 
1 1 1    1   12    6 o  278.177   5.7056  513.893   20.079  10.0000  537.309   35.118  502.519   24.475  282.764   9.2593  273.590   6.6695 9.174072 11.41128  0.94 
1 1 1    1   12    7 o  258.757   5.7080  452.192   18.614  140.400  442.470   32.275  457.037   22.785  256.591   9.3776  260.922   6.5104 -4.330292 11.41601  0.84 
1 1 1    1   12    8 o  187.583   5.1308  236.328   12.898  171.500  249.206   18.334  223.708   18.149  192.648   7.0951  182.517   7.4134 10.13170 10.26153  0.89 
1 1 1    1   12    9 o  142.473   5.3964  135.274   9.6889  191.900  139.440   17.020  133.276   11.785  144.047   8.8092  140.899   6.2357 3.148071 10.79284  0.84 
1 1 1    1   12   10 o  443.888   6.5982  1324.70   37.017  253.100  1324.34   64.166  1324.87   45.318  443.665   10.783  444.111   7.6077 -0.4462585 13.19635  0.94 
1 1 1    1   12   11 f  435.350   5.7628  1272.89   33.309  294.900  1276.22   50.888  1270.39   44.060  435.795   8.7058  434.905   7.5530 0.8891907 11.52562  0.93 
1 1 1    1   12   12 o  256.276   6.0314  445.363   20.281  319.400  419.931   31.694  462.999   26.393  249.973   9.4527  262.579   7.4937 -12.60646 12.06274  0.90 
1 1 1    1   12   13 o  177.244   5.1440  210.977   12.227  205.800  214.076   17.215  207.822   17.368  178.560   7.1879  175.928   7.3604 2.632523 10.28794  0.81 
1 1 1    1   12   14 o  449.955   5.4222  1359.60   32.723  162.600  1374.13   46.394  1345.23   46.162  452.348   7.6465  447.562   7.6896 4.786163 10.84431  0.81 
1 1 1    1   12   15 o  368.781   5.0581  913.036   25.020   65.200  912.649   35.380  913.423   35.386  368.703   7.1542  368.860   7.1524 -0.1564941 10.11628  0.95 
1 1 1    1   12   16 o  364.226   5.0954  890.485   24.892  139.300  899.688   35.259  881.342   35.147  366.103   7.1803  362.349   7.2315 3.754303 10.19080  0.90 
1 1 1    1   12   17 o  145.350   4.4638  141.773   8.7023  152.700  142.972   12.333  140.583   12.281  145.963   6.2993  144.738   6.3261 1.225037 8.927588  0.75 
1 1 1    1   12   18 o  459.885   5.4834  1419.70   33.824   92.900  1424.94   47.873  1414.49   47.795  460.732   7.7467  459.038   7.7626 1.694000 10.96673  0.92 
1 1 1    1   12   19 o  556.226   5.9829  2077.07   44.633  283.300  2041.68   62.845  2113.09   63.399  551.443   8.4966  561.010   8.4253 -9.566833 11.96570  0.93 
1 1 1    1   12   20 o  963.632   10.398  6234.11  126.642   65.200  6206.14  154.882  6290.54  219.984  960.908   12.017  966.356   16.972 -5.447693 20.79542  0.99 
1 1 1    1   12   21 o   61.603   6.1034   25.378   5.0304  129.400   23.043   6.8932   28.037   7.3575   58.583   8.7725   64.623   8.4882 -6.039577 12.20686  0.09 
1 1 1    1   12   22 o  528.194   6.7480  1873.63   47.806   38.600  1860.16   67.426  1887.25   67.793  526.285   9.5517  530.104   9.5345 -3.819214 13.49599  0.95 
1 1 1    1   12   23 o  369.286   5.5134  915.504   27.034  151.700  915.248   35.782  915.844   41.266  369.253   7.2245  369.318   8.3304 -0.6488037E-01 11.02678  0.98 
1 1 1    1   12   24 o  558.785   6.5154  2099.94   48.325  102.800  2115.17   64.024  2079.78   73.672  561.209   8.5053  556.361   9.8724 4.848083 13.03090  0.92 
1 1 1    1   12   25 o  508.504   5.7744  1736.41   39.385  268.900  1737.83   55.719  1734.99   55.677  508.711   8.1660  508.296   8.1665 0.4154358 11.54885  0.92 
1 1 1    1   12   26 o  777.101   9.0024  4078.09   88.387  328.600  4020.38  152.756  4107.14  108.371  772.505   14.743  781.696   10.336 -9.190613 18.00480  0.98 
1 1 1    1   12   27 o  170.074   4.7190  194.237   10.760  134.200  201.371   15.249  187.161   15.186  173.188   6.5643  166.960   6.7812 6.228531 9.437922  0.96 
1 1 1    1   12   28 o  317.353   5.4093  679.603   22.742  219.400  698.037   30.132  655.205   34.666  322.418   6.9677  312.289   8.2760 10.12906 10.81853  0.90 
1 1 1    1   12   29 o  518.449   5.8322  1806.25   40.557  298.600  1800.84   57.319  1811.68   57.392  517.670   8.2551  519.228   8.2408 -1.557739 11.66436  0.97 
1 1 1    1   12   30 o  253.567   4.8101  431.885   16.357   33.000  440.929   23.180  422.915   23.086  256.215   6.7451  250.920   6.8594 5.294998 9.620151  0.93 
1 1 1    1   12   31 o  146.106   9.1435  143.101   16.997  119.300  147.105   29.254  141.060   20.884  147.498   14.787  144.714   10.759 2.783966 18.28701  0.85 
1 1 1    1   12   32 o  247.282   4.7982  410.926   15.915  201.600  411.418   22.539  410.437   22.475  247.429   6.7914  247.135   6.7800 0.2944183 9.596457  0.91 
1 1 1    1   12   33 o  115.795   5.0298   90.148   7.8030  ?    84.458   10.940   96.041   11.133  112.068   7.2777  119.521   6.9447 -7.452454 10.05951     ? 
1 1 1    1   12   34 o  151.311   5.5223  154.330   11.187  ?   143.849   15.839  164.765   15.804  146.157   8.0792  156.464   7.5305 -10.30707 11.04458     ? 
1 1 1    1   12   35 o  302.764   5.3659  618.512   21.549  ?   608.495   32.880  626.055   28.530  300.516   8.1572  305.013   6.9737 -4.496429 10.73185     ? 
1 1 1    1   12   36 o   81.620   6.3724   45.019   6.9688  ?    44.347   10.047   45.643   9.6740   81.017   9.2459   82.222   8.7718 -1.205017 12.74487     ? 
1 1 1    1   12   37 o  163.449   4.8236  179.995   10.575  ?   179.502   15.001  180.483   14.909  163.223   6.8520  163.674   6.7910 -0.4518585 9.647171     ? 
1 1 1    1   12   38 o   88.503   5.8064   52.317   6.8447  ?    47.759   9.0510   58.405   10.461   84.070   8.0267   92.936   8.3921 -8.866524 11.61273     ? 
1 1 1    1   12   39 f  401.295   6.5384  1071.45   33.117  ?   1152.81   58.512  1033.09   40.171  411.599   10.598  390.991   7.6598 20.60751 13.07673     ? 
1 1 1    1   12   40 o  196.589   5.2693  259.707   13.752  ?   273.076   21.229  250.040   18.051  200.821   7.8811  192.358   6.9964 8.462265 10.53857     ? 
1 1 1    1   12   41 o  179.940   5.4592  224.539   12.843  ?   251.073   17.071  189.941   19.494  192.728   6.6039  167.152   8.6948 25.57622 10.91838     ? 
1 1 1    1   12   42 o   77.872   5.8736   41.346   6.1163  ?    37.707   8.6534   44.980   8.6461   74.390   8.6725   81.354   7.9235 -6.963577 11.74712     ? 
1 1 1    1   12   43 o  137.576   5.0863  129.124   9.3067  ?   149.195   13.228  109.454   13.096  148.335   6.6487  126.817   7.6991 21.51861 10.17253     ? 
1 1 1    1   12   44 o  180.062   4.9312  220.443   11.896  ?   232.972   16.836  207.955   16.809  185.239   6.7763  174.885   7.1659 10.35463 9.862479     ? 
1 1 1    1   12   45 o  113.359   5.3876   88.027   8.1412  ?    99.522   11.549   76.672   11.478  120.867   7.1237  105.851   8.0845 15.01594 10.77524     ? 
1 1 1    1   12   46 o   97.580   6.3165   65.527   8.2642  ?    63.521   11.687   67.532   11.687   96.048   9.0720   99.112   8.7916 -3.063950 12.63297     ? 
1 1 1    1   12   47 o   24.640   7.3866   0.4612   4.2623  ?   -0.9578   5.9513   1.9557   6.1074   23.024   10.087   26.255   10.793 -3.230274 14.77320     ? 
1 1 1    1   12   48 o   59.937   8.3094   26.145   6.5312  ?    21.518   9.1702   30.908   9.3043   53.639   12.903   66.234   10.473 -12.59554 16.61874     ? 
1 1 1    1   12   49 o   89.985   5.7981   56.427   6.9922  ?    59.469   9.9563   53.466   9.8220   92.447   8.0293   87.522   8.3668 4.925476 11.59625     ? 
1 1 1    1   12   50 f   98.451   6.0555   67.539   7.9613  ?    65.584   10.707   69.956   11.906   97.016   8.2282   99.886   8.8865 -2.870003 12.11093     ? 
1 1 1    1   12   51 o   42.794   9.6126   12.428   5.8189  ?    19.463   10.719   9.4887   6.9287   49.386   14.921   36.203   12.123 13.18341 19.22518     ? 
1 1 1    1   12   52 o   37.711   9.3103   10.206   5.7227  ?    9.6160   7.4476   11.056   8.9421   36.483   12.564   38.940   13.743 -2.457016 18.62059     ? 
1 1 1    1   12   53 f   53.226   8.0045   22.033   5.5408  ?    24.051   7.7621   19.936   7.9118   56.152   10.697   50.300   11.911 5.852535 16.00891     ? 
1 1 1    1   12   54 o   43.995   8.7663   15.719   5.4068  ?    16.964   7.6535   14.480   7.6393   45.790   12.230   42.199   12.563 3.591125 17.53253     ? 
1 1 1    1   12   55 o   33.301   8.7269   7.8776   5.3566  ?    11.701   7.6600   4.2185   7.4935   37.719   12.746   28.883   11.924 8.835838 17.45376     ? 
1 1 1    1   12   56 o   28.031   8.2423   4.1693   5.1344  ?    6.1422   7.5118   2.4395   7.0339   30.053   12.112   26.009   11.182 4.044191 16.48457     ? 
1 1 1    1   13    0 o  362.791   8.7885  896.496   40.091   90.000  860.406   69.011  914.880   49.255  356.859   14.472  368.723   9.9758 0.000000 0.000000  1.00 
1 1 1    1   13    1 f  272.205   7.2011  485.457   21.182  292.900  477.012   23.642  519.807   47.682  266.556   6.6127  277.853   12.794 -11.29791 14.40212  0.57 
1 1 1    1   13    2 o  509.722   9.8611  1748.86   63.559  198.300  1745.12   77.817  1756.34  110.163  509.307   11.391  510.138   16.100 -0.8313293 19.72228  0.97 
1 1 1    1   13    3 o  601.431   8.7825  2433.92   70.821   53.800  2531.12  101.321  2341.06   99.030  613.185   12.319  589.677   12.521 23.50781 17.56505  0.97 
1 1 1    1   13    4 o  253.795   6.5077  433.106   22.131  184.300  409.719   31.216  456.741   31.381  246.890   9.4266  260.700   8.9744 -13.81030 13.01540  0.71 
1 1 1    1   13    5 o  543.561   6.3801  1994.38   46.015  261.800  1923.39   69.724  2049.16   61.248  534.860   9.7188  552.262   8.2684 -17.40179 12.76019  0.93 
1 1 1    1   13    6 o  362.198   5.7783  881.358   28.069   64.400  898.206   39.875  864.810   39.519  365.632   8.1308  358.764   8.2124 6.868134 11.55652  0.91 
1 1 1    1   13    7 f  495.134   6.5163  1647.15   43.256  115.900  1720.08   61.869  1577.41   60.499  505.862   9.1184  484.405   9.3113 21.45596 13.03253  0.96 
1 1 1    1   13    8 o  527.626   6.2626  1869.62   43.862  171.900  1879.13   67.103  1862.52   57.958  528.722   9.4621  526.530   8.2067 2.191833 12.52523  0.98 
1 1 1    1   13    9 o  190.829   4.8304  244.537   12.229  142.400  244.156   18.719  244.822   16.152  190.684   7.3190  190.974   6.3058 -0.2909088 9.660755  0.71 
1 1 1    1   13   10 o  651.775   6.4972  2854.31   56.799  332.100  2830.13   80.138  2878.71   80.516  648.999   9.2060  654.550   9.1709 -5.550659 12.99447  0.98 
1 1 1    1   13   11 o  622.041   6.3487  2599.35   52.963  245.200  2543.51   74.411  2656.69   75.401  615.267   9.0167  628.816   8.9398 -13.54956 12.69732  0.98 
1 1 1    1   13   12 o  399.808   6.3671  1073.70   32.140   94.800  1073.16   39.301  1074.80   55.848  399.779   7.3292  399.837   10.414 -0.5776978E-01 12.73412  0.95 
1 1 1    1   13   13 o  844.753   8.9189  4798.58  101.027  358.700  4645.43  141.179  4959.30  144.632  830.935   12.667  858.571   12.559 -27.63611 17.83789  0.99 
1 1 1    1   13   14 o  459.254   5.9092  1417.41   36.021  262.500  1424.59   47.689  1407.86   54.964  460.652   7.7183  457.856   8.9501 2.795624 11.81845  0.91 
1 1 1    1   13   15 o  421.654   5.7181  1192.38   32.007  113.300  1185.13   42.278  1202.10   48.990  420.185   7.5015  423.122   8.6322 -2.936584 11.43622  0.97 
1 1 1    1   13   16 o  695.211   6.7795  3245.98   63.218   80.300  3235.42   89.315  3256.58   89.492  694.077   9.5938  696.345   9.5815 -2.268066 13.55904  0.96 
1 1 1    1   13   17 o  246.793   4.6528  408.751   15.401  304.000  412.645   21.795  404.867   21.766  247.967   6.5529  245.618   6.6070 2.349335 9.305504  0.87 
1 1 1    1   13   18 o  366.858   5.0812  903.305   25.001  232.900  917.359   35.436  889.375   35.278  369.700   7.1461  364.015   7.2254 5.685669 10.16236  0.96 
1 1 1    1   13   19 o  415.517   6.1249  1159.18   34.135  208.600  1174.48   48.424  1144.07   48.124  418.244   8.6319  412.791   8.6918 5.452850 12.24981  0.93 
1 1 1    1   13   20 o  221.785   4.9955  329.424   14.730  283.100  335.340   22.458  324.959   19.513  223.518   7.4910  220.052   6.6110 3.466644 9.990999  0.70 
1 1 1    1   13   21 o  257.130   5.7327  443.650   18.706  334.600  444.579   32.184  443.176   22.988  257.289   9.3260  256.971   6.6694 0.3178406 11.46539  0.95 
1 1 1    1   13   22 o  254.243   5.4542  434.047   18.586  319.200  412.593   26.168  455.887   26.402  247.897   7.8700  260.590   7.5536 -12.69316 10.90848  0.88 
1 1 1    1   13   23 o  678.650   8.2195  3100.80   70.563   83.200  3108.76   86.517  3084.98  121.949  680.249   9.4823  677.050   13.429 3.198486 16.43900  0.93 
1 1 1    1   13   24 o  180.639   5.0613  220.630   12.095  216.700  229.675   16.036  208.692   18.422  184.982   6.4632  176.297   7.7906 8.685043 10.12258  0.86 
1 1 1    1   13   25 o  142.770   4.7106  136.860   9.0170  191.500  141.463   12.763  132.274   12.741  145.169   6.5548  140.371   6.7671 4.798111 9.421158  0.80 
1 1 1    1   13   26 o  379.699   6.4431  977.411   30.774  137.800  944.184   53.368  993.964   37.667  374.678   10.619  384.719   7.2995 -10.04056 12.88616  0.64 
1 1 1    1   13   27 o  272.262   4.8354  497.738   17.657   64.900  504.450   24.996  491.054   24.946  274.096   6.7991  270.428   6.8774 3.667725 9.670880  0.84 
1 1 1    1   13   28 o   43.844   7.9631   13.835   4.7508   63.100   16.388   6.1629   10.098   7.4579   48.495   9.8117   39.194   12.545 9.300926 15.92616  0.21 
1 1 1    1   13   29 o  324.249   5.0032  706.287   21.759   91.600  701.299   30.729  711.302   30.815  323.100   7.0907  325.398   7.0604 -2.298584 10.00634  0.84 
1 1 1    1   13   30 o   99.215   5.1909   66.427   6.8361   34.200   78.549   9.7724   54.810   9.5662  108.132   6.7379   90.298   7.8984 17.83414 10.38189  0.53 
1 1 1    1   13   31 o  161.655   4.8307  175.624   10.472  333.100  180.796   14.854  170.515   14.765  164.025   6.7516  159.285   6.9109 4.739578 9.661485  0.88 
1 1 1    1   13   32 o  199.075   4.7462  266.379   12.673  ?   269.976   17.970  262.819   17.874  200.414   6.6851  197.736   6.7392 2.677902 9.492486     ? 
1 1 1    1   13   33 o  317.879   5.3862  679.750   22.750  ?   677.532   30.159  682.678   34.655  317.354   7.0852  318.404   8.1146 -1.049225 10.77249     ? 
1 1 1    1   13   34 o  431.064   5.8943  1253.67   33.733  ?   1241.38   51.369  1262.99   44.728  429.052   8.9263  433.076   7.7001 -4.024048 11.78853     ? 
1 1 1    1   13   35 o  238.421   5.2892  388.137   16.637  ?   348.492   25.123  419.100   22.202  227.314   8.2398  249.527   6.6337 -22.21342 10.57831     ? 
1 1 1    1   13   36 o  263.120   5.2347  463.393   18.329  ?   441.557   24.212  492.701   28.050  255.977   7.0520  270.263   7.7380 -14.28600 10.46936     ? 
1 1 1    1   13   37 o   88.798   5.8260   52.700   6.8911  ?    48.486   9.1148   58.322   10.528   84.718   8.0213   92.878   8.4514 -8.159210 11.65194     ? 
1 1 1    1   13   38 o   70.905   6.1383   34.528   5.7185  ?    26.744   8.1186   42.193   8.0561   62.780   9.6412   79.029   7.6000 -16.24874 12.27652     ? 
1 1 1    1   13   39 o  118.850   6.6009  100.661   9.5522  ?    84.059   16.809  108.580   11.609  110.900   11.300  126.799   6.8256 -15.89976 13.20185     ? 
1 1 1    1   13   40 o  192.303   4.8618  250.279   12.522  ?   235.077   17.726  265.423   17.692  186.419   7.0891  198.187   6.6554 -11.76801 9.723653     ? 
1 1 1    1   13   41 o  139.330   5.3901  129.931   9.9712  ?   119.706   13.028  144.394   15.494  132.870   7.3099  145.791   7.9232 -12.92050 10.78012     ? 
1 1 1    1   13   42 o   80.684   7.7906   45.160   8.3216  ?    43.235   12.668   46.622   11.037   78.961   11.961   82.407   9.9850 -3.445938 15.58125     ? 
1 1 1    1   13   43 o  154.854   4.9915  163.038   10.351  ?   173.977   14.674  152.202   14.605  160.091   6.8336  149.617   7.2776 10.47456 9.983030     ? 
1 1 1    1   13   44 o   95.966   5.5907   63.610   7.0798  ?    76.394   10.004   50.784   10.021  105.916   7.0419   86.016   8.6854 19.89912 11.18148     ? 
1 1 1    1   13   45 o   48.664   8.5204   17.131   5.5044  ?    16.567   7.3603   17.847   8.2914   47.827   11.594   49.500   12.489 -1.673454 17.04076     ? 
1 1 1    1   13   46 o   62.775   7.2849   27.374   5.9110  ?    34.960   8.9935   21.605   7.8430   70.971   9.4476   54.579   11.092 16.39198 14.56985     ? 
1 1 1    1   13   47 f   68.962   6.9329   33.565   6.3344  ?    30.572   9.4363   36.019   8.5461   65.875   10.680   72.049   8.8433 -6.174423 13.86575     ? 
1 1 1    1   13   48 o   87.633   6.4250   54.871   7.3805  ?    61.934   9.9306   46.156   11.031   94.543   7.8310   80.724   10.188 13.81927 12.85007     ? 
1 1 1    1   13   49 o   53.167   7.8907   20.913   5.5566  ?    25.724   7.8493   16.080   7.8673   60.265   9.7104   46.069   12.440 14.19629 15.78135     ? 
1 1 1    1   13   50 o   43.041   8.8370   13.621   5.3555  ?    11.378   6.9561   16.884   8.3920   39.144   12.059   46.939   12.921 -7.795521 17.67405     ? 
1 1 1    1   13   51 o   42.317   9.3739   13.605   5.7270  ?    14.136   9.8150   13.331   7.0519   42.875   14.428   41.759   11.971 1.115662 18.74788     ? 
1 1 1    1   13   52 f   15.116   5.2713 -11.9196   3.9327  ?   -7.3414   5.0741 -18.8076   6.2238   16.127   7.7859   14.105   7.1081 2.021780 10.54250     ? 
1 1 1    1   13   53 o   63.901   6.9478   30.232   5.9521  ?    29.320   8.4329   31.137   8.4022   62.829   10.007   64.974   9.6412 -2.144707 13.89555     ? 
1 1 1    1   13   54 o   42.985   7.9798   14.422   5.4243  ?    4.1013   7.5425   25.478   7.8065   28.877   11.945   57.093   10.584 -28.21659 15.95966     ? 
1 1 1    1   13   55 f   33.464   8.4815   7.5997   5.3368  ?    1.1724   7.4825   14.255   7.6138   25.948   11.341   40.980   12.615 -15.03230 16.96302     ? 
1 1 1    1   14    0 o  719.950   11.987  3486.61  108.943   90.000  3470.32  133.260  3519.44  189.169  718.056   13.848  721.844   19.571 0.000000 0.000000  1.00 
1 1 1    1   14    1 o  341.764   8.4382  775.586   36.599  267.800  754.340   44.706  818.763   63.730  334.953   9.9507  348.575   13.631 -13.62204 16.87649  0.96 
1 1 1    1   14    2 o  600.436   9.8150  2419.54   63.110  292.600  2446.39  141.723  2412.90   70.484  601.632   17.562  599.240   8.7692 2.391663 19.63000  0.93 
1 1 1    1   14    3 o  244.939   5.6215  402.748   17.419   87.400  402.279   21.336  403.685   30.161  244.789   6.4983  245.090   9.1749 -0.3014526 11.24309  0.96 
1 1 1    1   14    4 o  568.235   6.9550  2170.38   53.009  210.500  2176.62   75.049  2164.17   74.883  569.050   9.8326  567.419   9.8391 1.631287 13.90997  0.86 
1 1 1    1   14    5 o  751.533   9.1861  3806.05   90.742  248.200  3821.04  117.320  3783.74  143.159  753.666   11.606  749.400   14.242 4.266296 18.37211  0.98 
1 1 1    1   14    6 o  668.031   8.5562  3014.67   75.140  253.500  3065.22   97.505  2940.76  117.905  675.181   10.767  660.881   13.301 14.29956 17.11250  0.95 
1 1 1    1   14    7 o  325.233   5.6237  710.402   24.532   51.600  704.010   34.655  716.823   34.731  323.765   7.9802  326.701   7.9258 -2.935974 11.24730  0.97 
1 1 1    1   14    8 o  1034.53   10.364  7209.37  143.762   68.900  6964.71  200.842  7466.43  205.873  1016.52   14.730  1052.55   14.583 -36.02979 20.72771  0.99 
1 1 1    1   14    9 o  454.179   5.4541  1384.95   33.220  130.800  1347.02   46.635  1424.03   47.331  447.862   7.7633  460.496   7.6630 -12.63339 10.90828  0.87 
1 1 1    1   14   10 o  377.831   7.9467  949.374   32.341  122.800  942.344   36.144  977.604   72.430  374.650   7.1927  381.011   14.173 -6.361084 15.89345  0.95 
1 1 1    1   14   11 o  251.416   7.0590  409.705   19.315  186.100  399.574   21.576  450.588   43.342  243.994   6.5928  258.838   12.484 -14.84404 14.11799  0.95 
1 1 1    1   14   12 o  605.845   9.8389  2461.11   64.002  237.600  2455.50   71.545  2483.61  143.210  604.703   8.8209  606.987   17.590 -2.284241 19.67788  0.97 
1 1 1    1   14   13 o  786.693   9.4554  4166.15   97.792  126.600  4182.14  126.477  4142.37  154.205  788.794   11.954  784.593   14.653 4.201538 18.91079  0.98 
1 1 1    1   14   14 o  293.939   4.7882  579.852   18.878   5.0000  578.748   26.691  580.957   26.704  293.659   6.7764  294.219   6.7668 -0.5600891 9.576471  0.93 
1 1 1    1   14   15 o  451.970   5.4380  1371.25   32.966   94.400  1369.83   46.626  1372.68   46.617  451.735   7.6953  452.205   7.6857 -0.4703674 10.87598  0.98 
1 1 1    1   14   16 o  530.961   5.8595  1892.70   41.729   64.400  1903.13   59.091  1882.33   58.937  532.421   8.2745  529.502   8.2985 2.919556 11.71890  0.93 
1 1 1    1   14   17 o  415.570   5.2813  1159.18   29.438  323.800  1166.61   41.679  1151.79   41.584  416.900   7.4535  414.241   7.4842 2.659149 10.56259  0.92 
1 1 1    1   14   18 o  584.098   6.6336  2293.60   51.446  339.200  2309.34   68.213  2272.84   78.347  586.480   8.6714  581.716   10.041 4.764282 13.26723  0.95 
1 1 1    1   14   19 o  445.438   5.4324  1331.89   32.457   32.800  1330.13   45.871  1333.65   45.930  445.143   7.6827  445.732   7.6824 -0.5891724 10.86478  0.94 
1 1 1    1   14   20 o  634.891   7.8155  2682.59   62.800  102.600  2788.21  109.586  2630.94   76.632  643.894   12.689  625.889   9.1283 18.00562 15.63096  0.97 
1 1 1    1   14   21 f  617.804   6.8424  2562.43   56.128  259.600  2577.06   85.792  2551.49   74.215  619.268   10.329  616.339   8.9773 2.929077 13.68471  0.98 
1 1 1    1   14   22 o  349.646   5.4391  821.667   25.251  323.000  826.837   33.475  814.841   38.462  350.953   7.1112  348.339   8.2319 2.613342 10.87814  0.84 
1 1 1    1   14   23 o  437.527   5.8605  1286.55   34.027  170.000  1292.22   45.017  1278.99   51.972  438.697   7.6504  436.356   8.8799 2.341217 11.72096  0.96 
1 1 1    1   14   24 o  156.712   4.6559  164.888   9.7844  101.300  161.281   13.852  168.480   13.822  154.999   6.6630  158.424   6.5048 -3.425293 9.311711  0.60 
1 1 1    1   14   25 o  491.358   7.3259  1607.91   47.212  258.300  1697.46   76.003  1551.64   60.246  502.261   11.282  480.454   9.3487 21.80670 14.65187  0.97 
1 1 1    1   14   26 o  620.133   6.4036  2582.76   53.237  301.900  2700.21   76.319  2471.44   74.299  633.867   8.9765  606.399   9.1348 27.46875 12.80715  0.96 
1 1 1    1   14   27 o  259.828   5.2428  450.777   18.084  143.700  435.210   23.747  472.268   27.903  254.548   6.9553  265.109   7.8469 -10.56058 10.48567  0.86 
1 1 1    1   14   28 o  511.361   6.2946  1757.27   42.724  274.100  1750.89   56.443  1765.82   65.378  510.372   8.2452  512.350   9.5135 -1.977478 12.58926  0.97 
1 1 1    1   14   29 f  392.027   5.6794  1034.22   29.571  110.400  1026.14   44.988  1040.37   39.239  390.608   8.5869  393.446   7.4355 -2.838165 11.35872  0.97 
1 1 1    1   14   30 o  110.208   5.3953   81.500   7.9022  141.700   82.866   12.064   80.474   10.458  110.997   8.1031  109.419   7.1259 1.578156 10.79069  0.11 
1 1 1    1   14   31 f  406.841   5.7549  1112.66   31.101  ?   1121.81   47.482  1105.78   41.158  408.214   8.6720  405.469   7.5679 2.744568 11.50987     ? 
1 1 1    1   14   32 o  242.952   5.5408  397.346   18.055  ?   392.823   25.468  401.916   25.600  241.559   7.8605  244.345   7.8111 -2.785660 11.08157     ? 
1 1 1    1   14   33 o  301.275   5.3681  611.845   21.496  ?   605.809   32.585  616.496   28.602  299.875   8.1013  302.674   7.0452 -2.799530 10.73620     ? 
1 1 1    1   14   34 o  180.495   5.1351  218.566   12.313  ?   225.506   18.886  213.434   16.240  182.929   7.6970  178.060   6.7996 4.869705 10.27029     ? 
1 1 1    1   14   35 f   33.469   8.1921   6.8691   4.4663  ?    6.7995   6.0390   6.9532   6.6359   33.045   11.316   33.894   11.848 -0.8491135 16.38429     ? 
1 1 1    1   14   36 o   76.779   5.6907   39.782   5.8577  ?    41.356   8.4283   38.311   8.1469   78.247   8.0306   75.310   8.0652 2.937790 11.38146     ? 
1 1 1    1   14   37 o  130.830   5.3588  115.122   9.3324  ?   111.793   12.378  119.506   14.205  128.697   7.1708  132.963   7.9652 -4.266235 10.71753     ? 
1 1 1    1   14   38 o  286.054   4.9802  552.901   19.098  ?   531.198   26.976  574.709   27.041  280.387   7.1728  291.722   6.9108 -11.33530 9.960308     ? 
1 1 1    1   14   39 o  189.459   6.0343  241.744   14.300  ?   248.962   25.448  238.413   17.287  191.108   9.9276  187.810   6.8625 3.298035 12.06863     ? 
1 1 1    1   14   40 o  192.475   4.8650  251.073   12.537  ?   233.395   17.705  268.850   17.755  185.611   7.1117  199.340   6.6405 -13.72841 9.729992     ? 
1 1 1    1   14   41 o  130.650   5.4718  114.600   9.5151  ?   104.934   12.542  127.711   14.606  124.287   7.5232  137.013   7.9477 -12.72578 10.94368     ? 
1 1 1    1   14   42 o  110.844   5.2264   83.877   7.7073  ?    71.210   10.829   96.881   10.972  102.221   7.8981  119.467   6.8471 -17.24580 10.45287     ? 
1 1 1    1   14   43 o   76.775   6.0627   40.426   6.2360  ?    38.312   8.8347   42.525   8.8035   74.727   8.8144   78.823   8.3267 -4.096443 12.12550     ? 
1 1 1    1   14   44 o  135.295   5.1403  124.701   9.3266  ?   127.424   13.201  121.987   13.178  136.791   7.1950  133.798   7.3433 2.992401 10.28066     ? 
1 1 1    1   14   45 o   94.920   6.4116   62.310   8.0782  ?    74.095   11.637   51.348   11.223  103.803   8.3581   86.037   9.7252 17.76579 12.82327     ? 
1 1 1    1   14   46 o  106.462   5.5189   78.067   7.8782  ?    77.395   11.256   78.712   11.030  105.972   7.9189  106.952   7.6891 -0.9796524 11.03777     ? 
1 1 1    1   14   47 o  126.311   6.1164  111.219   10.291  ?   127.139   14.680   95.832   14.432  135.511   8.0764  117.110   9.1877 18.40060 12.23282     ? 
1 1 1    1   14   48 o   62.567   7.2798   28.620   5.8440  ?    34.762   8.2318   22.380   8.2979   70.419   8.7153   54.716   11.663 15.70251 14.55964     ? 
1 1 1    1   14   49 o   68.050   7.2197   32.827   6.5416  ?    31.956   8.6971   33.962   9.9268   67.224   9.6455   68.875   10.745 -1.650993 14.43946     ? 
1 1 1    1   14   50 o   30.773   8.0803   5.6559   4.5882  ?    8.2479   6.2744   2.6769   6.7266   34.051   11.535   27.495   11.318 6.556120 16.16062     ? 
1 1 1    1   14   51 o   44.696   11.138   14.950   8.1778  ?    19.285   13.019   12.125   10.510   48.636   16.616   40.756   14.836 7.879761 22.27519     ? 
1 1 1    1   14   52 o   63.168   8.0823   30.568   6.5722  ?    29.958   8.5204   31.464   10.327   63.624   9.9842   62.711   12.713 0.9128113 16.16458     ? 
1 1 1    1   14   53 f   43.757   8.4994   15.430   5.4809  ?    22.101   7.7823   8.8657   7.7203   52.937   11.304   34.576   12.696 18.36088 16.99879     ? 
1 1 1    1   14   54 o   39.163   8.8892   12.569   5.3774  ?    9.6922   7.4513   15.696   7.7683   35.087   12.528   43.239   12.614 -8.151840 17.77846     ? 
1 1 1    1   14   55 o   31.569   8.4656   7.4373   5.1665  ?    11.203   7.1838   3.4032   7.4357   35.929   12.341   27.208   11.592 8.721272 16.93122     ? 
1 1 1    1   15    0 o  470.421   9.5232  1481.72   56.628  270.000  1518.58   98.312  1463.42   69.275  474.440   15.486  466.402   11.088 -0.000000 0.000000  0.83 
1 1 1    1   15    1 o  167.323   7.2288  194.778   12.785  359.900  177.600   28.457  199.123   14.311  162.412   13.063  172.234   6.1946 -9.822845 14.45766  0.84 
1 1 1    1   15    2 o  397.280   6.3210  1059.27   31.756  132.400  1063.98   55.055  1056.93   38.874  397.819   10.318  396.741   7.3051 1.078125 12.64200  0.95 
1 1 1    1   15    3 o  551.533   7.6365  2037.75   55.345  205.100  2007.84   71.190  2083.44   87.991  546.577   9.7106  556.489   11.788 -9.912598 15.27300  0.97 
1 1 1    1   15    4 o  338.887   6.4404  781.187   28.556  124.500  724.844   44.771  819.827   37.077  328.382   10.165  349.392   7.9116 -21.01038 12.88082  0.96 
1 1 1    1   15    5 o  674.789   10.879  3079.41   85.257  115.100  3048.38  169.971  3089.85   98.551  671.657   18.867  677.921   10.838 -6.263306 21.75842  0.98 
1 1 1    1   15    6 o  560.348   5.9745  2108.76   44.903  112.000  2116.93   63.574  2100.62   63.432  561.431   8.4423  559.264   8.4561 2.167175 11.94892  0.96 
1 1 1    1   15    7 o  263.017   4.6528  464.314   16.414  190.900  467.121   23.221  461.509   23.206  263.813   6.5622  262.222   6.5979 1.590485 9.305684  0.92 
1 1 1    1   15    8 o  429.540   5.3275  1238.38   30.687  260.600  1202.63   43.117  1275.08   43.686  423.256   7.5948  435.824   7.4732 -12.56860 10.65501  0.93 
1 1 1    1   15    9 o  1171.96   10.713  9237.58  166.610   4.8000  9189.37  219.893  9302.57  255.296  1168.69   14.028  1175.24   16.195 -6.549316 21.42593  0.99 
1 1 1    1   15   10 o  331.652   5.3220  736.357   23.432  187.000  724.940   30.889  751.834   35.964  328.652   7.0071  334.653   8.0121 -6.000916 10.64391  0.98 
1 1 1    1   15   11 o  1095.77   10.858  8081.23  159.584  171.400  7973.52  224.476  8191.29  226.916  1088.38   15.377  1103.16   15.336 -14.77319 21.71693  0.99 
1 1 1    1   15   12 o  154.102   4.4724  159.387   9.2423  226.000  163.215   13.067  155.555   13.074  155.955   6.2468  152.249   6.4022 3.705887 8.944891  0.68 
1 1 1    1   15   13 o  397.136   5.1954  1058.61   27.673  154.100  1043.74   39.045  1073.61   39.227  394.334   7.3820  399.939   7.3126 -5.604370 10.39079  0.97 
1 1 1    1   15   14 o  985.671   8.6532  6530.78  114.401  153.600  6525.80  161.763  6535.76  161.813  985.294   12.240  986.047   12.235 -0.7531738 17.30634  0.99 
1 1 1    1   15   15 o  391.009   5.1777  1026.17   27.155  178.100  1028.94   38.436  1023.41   38.369  391.535   7.3189  390.482   7.3258 1.053070 10.35541  0.95 
1 1 1    1   15   16 o  257.247   5.0447  442.892   17.247  243.000  453.203   26.364  435.178   22.805  259.845   7.5643  254.649   6.6766 5.195541 10.08942  0.81 
1 1 1    1   15   17 o   68.117   5.6032   31.521   5.0481  120.000   34.059   6.7805   28.366   7.5614   71.236   7.0964   64.998   8.6732 6.237656 11.20639  0.87 
1 1 1    1   15   18 o  455.957   5.4861  1395.68   33.551  269.600  1403.32   47.464  1388.05   47.433  457.205   7.7398  454.709   7.7773 2.495880 10.97228  0.87 
1 1 1    1   15   19 o  143.820   6.3753  138.923   12.298  342.400  139.605   17.459  138.252   17.326  144.170   9.0287  143.471   9.0032 0.6993561 12.75055  0.68 
1 1 1    1   15   20 o  796.078   9.5723  4271.81  100.203   11.000  4298.73  129.736  4232.01  157.753  799.476   12.098  792.681   14.837 6.795471 19.14464  0.97 
1 1 1    1   15   21 o  186.279   5.5272  229.965   13.170  319.800  223.255   16.221  242.945   22.562  182.375   6.6311  190.182   8.8446 -7.807846 11.05439  0.55 
1 1 1    1   15   22 o  318.093   8.2189  723.811   27.771   91.600  754.714   31.316  610.011   60.094  335.292   6.9634  300.894   14.890 34.39825 16.43777  0.64 
1 1 1    1   15   23 o   73.334   8.4475   37.232   6.6723   98.000   37.538   7.5719   36.171   14.114   74.763   7.5508   71.905   15.114 2.857834 16.89491  0.60 
1 1 1    1   15   24 o  358.389   5.1003  862.582   24.517  304.300  856.260   34.653  868.919   34.691  357.072   7.2353  359.705   7.1904 -2.632874 10.20055  0.92 
1 1 1    1   15   25 o  236.885   5.7213  362.175   17.178   20.500  421.838   30.588  334.689   20.762  250.520   9.1030  223.251   6.9333 27.26918 11.44268  0.90 
1 1 1    1   15   26 o  417.246   5.3682  1169.79   30.043  344.500  1167.38   42.510  1172.21   42.465  416.814   7.6037  417.678   7.5800 -0.8640442 10.73646  0.96 
1 1 1    1   15   27 o  509.915   7.0794  1741.64   45.671  358.300  1725.68   55.845  1773.86   79.362  506.685   8.2171  513.144   11.530 -6.458832 14.15886  0.89 
1 1 1    1   15   28 o  321.655   5.0157  695.289   21.638  170.600  682.843   30.532  707.847   30.669  318.759   7.1411  324.551   7.0451 -5.792603 10.03144  0.95 
1 1 1    1   15   29 o  476.871   5.6522  1529.42   36.152  151.200  1514.24   51.011  1544.73   51.244  474.491   8.0152  479.251   7.9717 -4.760040 11.30449  0.98 
1 1 1    1   15   30 o  424.189   5.4053  1210.42   30.754  ?   1213.89   43.506  1206.95   43.481  424.798   7.6355  423.579   7.6531 1.219604 10.81069     ? 
1 1 1    1   15   31 o  199.196   4.7580  266.853   12.712  ?   265.252   17.922  268.475   18.034  198.595   6.7282  199.798   6.7294 -1.202866 9.515999     ? 
1 1 1    1   15   32 o   29.247   7.7322   3.9190   4.1588  ?    1.6956   5.6543   6.5395   6.1385   25.668   10.449   32.826   11.400 -7.158209 15.46447     ? 
1 1 1    1   15   33 o  273.869   5.2601  503.542   19.157  ?   518.461   29.248  492.333   25.351  277.336   7.8625  270.402   6.9899 6.934723 10.52029     ? 
1 1 1    1   15   34 o  164.631   5.1407  182.687   11.261  ?   182.744   17.036  182.644   15.007  164.601   7.7162  164.661   6.7947 -0.6053162E-01 10.28145     ? 
1 1 1    1   15   35 o  165.429   5.1142  183.917   11.272  ?   179.008   15.006  190.274   17.075  162.952   6.8655  167.906   7.5819 -4.953751 10.22836     ? 
1 1 1    1   15   36 f  135.249   4.9264  123.455   8.9251  ?   115.419   12.548  131.682   12.697  130.771   7.1540  139.727   6.7748 -8.955414 9.852844     ? 
1 1 1    1   15   37 o  222.469   5.2125  333.238   15.394  ?   325.853   20.262  343.320   23.674  219.678   6.8766  225.261   7.8354 -5.583176 10.42506     ? 
1 1 1    1   15   38 o  121.563   5.4982  101.114   8.7774  ?    94.605   13.639  105.715   11.468  118.053   8.6135  125.072   6.8358 -7.018494 10.99643     ? 
1 1 1    1   15   39 o   76.794   7.2879   39.598   6.8903  ?    42.367   12.720   38.448   8.1972   78.359   12.102   75.229   8.1238 3.130760 14.57583     ? 
1 1 1    1   15   40 o   38.923   8.4975   10.325   4.9474  ?    7.8200   6.8384   13.077   7.1666   34.999   12.040   42.848   11.995 -7.848701 16.99500     ? 
1 1 1    1   15   41 o   94.506   5.8356   61.295   7.2837  ?    58.809   11.197   63.119   9.5901   92.680   9.0072   96.333   7.4221 -3.653114 11.67117     ? 
1 1 1    1   15   42 o  164.387   5.4564  189.032   11.702  ?   155.398   17.642  215.456   15.637  150.609   8.7333  178.165   6.5435 -27.55669 10.91275     ? 
1 1 1    1   15   43 o   87.880   6.0940   53.592   7.0782  ?    48.182   10.605   57.938   9.5051   83.635   9.4539   92.125   7.6923 -8.489227 12.18798     ? 
1 1 1    1   15   44 o  133.792   5.4704  122.262   9.7591  ?   120.348   13.067  124.677   14.675  132.744   7.3391  134.840   8.1141 -2.095612 10.94082     ? 
1 1 1    1   15   45 o   72.226   6.8357   36.668   6.5527  ?    33.991   9.7612   38.864   8.8409   69.569   10.461   74.883   8.8022 -5.313896 13.67136     ? 
1 1 1    1   15   46 o   45.298   8.4347   14.565   5.3562  ?    21.479   8.1164   9.2312   7.1289   54.035   11.549   36.562   12.296 17.47345 16.86932     ? 
1 1 1    1   15   47 o   88.386   6.3328   54.864   7.4297  ?    55.005   9.8458   54.678   11.323   88.810   8.2654   87.961   9.5970 0.8492737 12.66569     ? 
1 1 1    1   15   48 o  139.449   5.2854  134.825   9.8169  ?   155.052   14.053  115.546   13.720  149.956   6.9867  128.941   7.9328 21.01495 10.57088     ? 
1 1 1    1   15   49 o  108.652   5.9971   83.440   8.5990  ?    85.053   11.283   81.204   13.282  110.410   7.6189  106.895   9.2635 3.514862 11.99416     ? 
1 1 1    1   15   50 o   32.421   8.1637   6.5343   4.7762  ?    10.776   6.6198   1.9281   6.8980   37.894   11.779   26.949   11.307 10.94525 16.32738     ? 
1 1 1    1   15   51 o   46.358   8.9481   12.446   5.9161  ?    31.995   11.069   4.6297   6.9996   63.136   13.481   29.580   11.770 33.55686 17.89613     ? 
1 1 1    1   15   52 o   40.339   8.9839   13.408   5.8272  ?    17.728   7.5240   6.9315   9.2115   47.085   11.906   33.593   13.457 13.49203 17.96782     ? 
1 1 1    1   15   53 o   34.580   7.6410   7.2546   5.0705  ?    17.965   7.0920  -3.9454   7.2522   47.127   11.354   22.032   10.229 25.09549 15.28201     ? 
1 1 1    1   15   54 o   25.700   7.5373   0.7691   4.7366  ?    7.7163   6.7861  -5.8308   6.6143   31.804   11.861   19.596   9.3041 12.20824 15.07462     ? 
1 1 1    1   16    0 o  396.461   10.369  1060.34   54.962   90.000  1041.18   77.573  1079.66   77.885  392.832   14.770  400.090   14.557 0.000000 0.000000  1.00 
1 1 1    1   16    1 o  139.934   5.8412  134.503   10.618  111.700  117.635   16.645  146.075   13.787  132.344   9.3770  147.525   6.9676 -15.18071 11.68230  0.84 
1 1 1    1   16    2 o  558.615   7.4536  2141.32   52.562  252.900  2238.07   65.069  1959.63   89.167  577.349   8.4025  539.882   12.313 37.46619 14.90718  0.95 
1 1 1    1   16    3 o  199.358   4.9287  269.794   12.970  140.000  287.199   17.232  247.052   19.698  206.875   6.2103  191.840   7.6552 15.03464 9.857483  0.93 
1 1 1    1   16    4 o  361.177   5.4382  879.500   26.048  234.100  848.738   39.563  903.037   34.606  355.550   8.2958  366.803   7.0339 -11.25381 10.87644  0.95 
1 1 1    1   16    5 o  355.026   5.7630  846.088   27.436  256.200  820.075   38.575  872.719   39.030  349.500   8.2287  360.551   8.0707 -11.05069 11.52594  0.83 
1 1 1    1   16    6 o  231.243   4.9637  359.759   15.220  205.800  364.845   20.140  352.988   23.239  233.167   6.4398  229.319   7.5553 3.848022 9.927388  0.90 
1 1 1    1   16    7 o  861.242   8.4431  4987.21   96.533  112.100  4997.87  127.779  4973.04  147.337  862.451   11.046  860.032   12.772 2.419067 16.88626  0.98 
1 1 1    1   16    8 o  783.229   8.9507  4119.50   88.611  284.000  4109.90  108.427  4138.82  153.761  782.181   10.335  784.276   14.617 -2.095337 17.90141  0.99 
1 1 1    1   16    9 o  387.385   5.6315  1005.37   28.969   87.900  993.211   38.245  1021.73   44.371  384.668   7.4125  390.101   8.4800 -5.432709 11.26298  0.96 
1 1 1    1   16   10 o  665.618   7.1418  2980.57   63.129  249.000  2943.17   95.980  3009.08   83.808  661.855   10.812  669.381   9.3344 -7.525757 14.28367  0.99 
1 1 1    1   16   11 o  1483.41   13.102 14831.75  257.998  285.800 14866.40  394.353 14805.82  341.134  1484.36   19.807  1482.45   17.156 1.907837 26.20413  0.99 
1 1 1    1   16   12 o  536.312   6.3245  1929.34   45.044   90.100  1945.46   68.849  1917.28   59.560  538.223   9.5370  534.400   8.3092 3.823059 12.64901  0.99 
1 1 1    1   16   13 f  490.939   6.1518  1626.07   40.085  276.400  1559.92   60.573  1677.60   53.468  481.969   9.3699  499.909   7.9741 -17.93982 12.30369  0.95 
1 1 1    1   16   14 o  353.341   5.4039  837.681   25.360  197.200  840.593   38.699  835.489   33.574  353.858   8.1534  352.825   7.0945 1.032990 10.80788  0.95 
1 1 1    1   16   15 o  404.017   5.2950  1095.67   28.694  299.400  1101.35   40.641  1090.01   40.517  405.063   7.4803  402.971   7.4962 2.091797 10.59001  0.95 
1 1 1    1   16   16 o  495.827   6.1167  1649.63   40.280  282.900  1642.06   53.298  1659.70   61.509  494.546   8.0349  497.108   9.2249 -2.561554 12.23344  0.93 
1 1 1    1   16   17 o  608.084   6.2763  2483.41   51.190   91.100  2502.68   72.568  2464.32   72.222  610.434   8.8630  605.735   8.8891 4.698730 12.55265  0.96 
1 1 1    1   16   18 o  848.583   9.5268  4880.09  102.412  317.800  4742.21  175.389  4951.42  126.152  838.920   15.587  858.245   10.959 -19.32526 19.05362  0.99 
1 1 1    1   16   19 o   61.703   7.8053   34.480   6.0120  147.100   5.3731   10.042   50.739   7.5056   36.460   14.222   86.946   6.4360 -50.48539 15.61064  0.45 
1 1 1    1   16   20 o  401.736   7.6193  1094.85   40.170  106.400  1034.16   62.772  1136.94   52.276  392.113   11.935  411.360   9.4744 -19.24686 15.23861  0.94 
1 1 1    1   16   21 o  383.905   5.6162  992.688   28.615   89.900  1010.34   38.004  969.581   43.482  387.900   7.3043  379.911   8.5331 7.989716 11.23239  0.85 
1 1 1    1   16   22 o  390.291   5.6396  1022.63   29.210  272.600  1018.79   38.566  1027.79   44.735  389.480   7.3823  391.102   8.5278 -1.621826 11.27928  0.90 
1 1 1    1   16   23 o  498.852   6.5956  1672.69   44.131  132.700  1670.13   62.407  1675.25   62.415  498.470   9.3341  499.234   9.3210 -0.7646484 13.19113  0.94 
1 1 1    1   16   24 o  352.884   6.1808  820.326   27.562  109.800  886.468   48.665  789.090   33.443  363.023   9.9945  342.745   7.2747 20.27795 12.36169  0.90 
1 1 1    1   16   25 o  362.848   5.5729  886.885   26.811  294.800  870.828   40.951  898.931   35.471  359.907   8.4830  365.790   7.2296 -5.883087 11.14575  0.96 
1 1 1    1   16   26 o  606.563   6.3102  2474.37   51.338  277.000  2485.90   72.693  2462.90   72.513  607.974   8.9142  605.152   8.9336 2.822205 12.62032  0.98 
1 1 1    1   16   27 f  506.932   6.2718  1725.43   42.189  250.400  1703.68   55.577  1755.02   64.811  503.287   8.2329  510.577   9.4638 -7.289734 12.54367  0.94 
1 1 1    1   16   28 o  218.704   4.8317  321.539   14.165  171.500  335.420   20.087  307.808   19.979  223.409   6.7033  213.999   6.9603 9.410461 9.663328  0.85 
1 1 1    1   16   29 o   52.039   8.0297   18.641   5.3169  ?    17.519   6.7190   20.519   8.6965   50.051   10.350   54.028   12.279 -3.977077 16.05940     ? 
1 1 1    1   16   30 o  227.032   5.7377  345.180   16.609  ?   340.922   20.462  353.404   28.437  225.135   6.7762  228.929   9.2610 -3.793427 11.47530     ? 
1 1 1    1   16   31 o  426.748   6.5826  1223.84   35.652  ?   1213.47   43.747  1244.35   61.517  424.483   7.6836  429.013   10.690 -4.529999 13.16529     ? 
1 1 1    1   16   32 o  167.860   6.0234  189.754   13.356  ?   187.929   17.398  192.373   20.841  166.967   7.7685  168.754   9.2073 -1.786850 12.04675     ? 
1 1 1    1   16   33 o  197.043   6.0225  261.779   15.645  ?   259.831   20.300  264.628   24.551  196.267   7.7113  197.820   9.2529 -1.553421 12.04491     ? 
1 1 1    1   16   34 o  321.159   5.4565  698.781   23.234  ?   713.380   30.803  679.511   35.388  325.237   7.0610  317.080   8.3208 8.157379 10.91298     ? 
1 1 1    1   16   35 o  315.012   5.0209  669.731   21.210  ?   686.898   30.055  652.698   29.937  319.055   7.0230  310.968   7.1773 8.086517 10.04175     ? 
1 1 1    1   16   36 o  182.540   4.7898  224.952   11.727  ?   225.338   16.514  224.560   16.656  182.704   6.7387  182.376   6.8088 0.3279877 9.579627     ? 
1 1 1    1   16   37 o   37.991   8.1321   10.139   4.6100  ?    12.497   5.9637   6.6362   7.2668   41.979   10.592   34.003   12.343 7.975765 16.26421     ? 
1 1 1    1   16   38 o  100.727   6.5769   67.298   8.3121  ?    74.584   14.944   64.033   10.002  104.299   10.682   97.155   7.6753 7.143478 13.15373     ? 
1 1 1    1   16   39 o   52.794   7.7218   18.795   5.3612  ?    26.154   8.4017   13.740   6.9632   61.751   10.144   43.837   11.645 17.91417 15.44364     ? 
1 1 1    1   16   40 o   37.920   8.3055   10.116   4.7165  ?    11.888   6.1365   7.5571   7.3726   40.780   10.976   35.060   12.468 5.720467 16.61109     ? 
1 1 1    1   16   41 o   44.029   7.4744   13.673   4.7518  ?    6.4273   6.7265   20.891   6.7136   32.869   11.883   55.189   9.0694 -22.31958 14.94886     ? 
1 1 1    1   16   42 o  190.003   4.9565  246.426   12.572  ?   218.533   17.738  274.579   17.820  179.014   7.3874  200.992   6.6102 -21.97812 9.913051     ? 
1 1 1    1   16   43 o   49.776   7.8091   17.906   5.0779  ?    17.354   7.2124   18.449   7.1505   48.959   11.223   50.592   10.862 -1.632881 15.61829     ? 
1 1 1    1   16   44 o  100.741   6.2370   70.492   8.3898  ?    63.255   11.896   77.656   11.835   95.404   9.2960  106.078   8.3176 -10.67455 12.47395     ? 
1 1 1    1   16   45 o  140.392   5.3386  137.044   9.8684  ?   107.548   13.938  166.690   13.974  124.693   8.3339  156.091   6.6744 -31.39843 10.67713     ? 
1 1 1    1   16   46 o  114.150   6.2035   91.255   9.4905  ?    88.221   13.520   94.201   13.325  112.162   8.9867  116.139   8.5542 -3.977531 12.40703     ? 
1 1 1    1   16   47 o   60.681   7.3657   27.033   5.7404  ?    21.032   8.2034   32.791   8.0356   52.961   11.845   68.402   8.7584 -15.44083 14.73138     ? 
1 1 1    1   16   48 o   69.837   7.0373   35.693   6.2565  ?    43.886   8.8007   27.320   8.8961   79.133   8.2915   60.541   11.373 18.59203 14.07459     ? 
1 1 1    1   16   49 o  117.433   5.8891   97.965   9.1275  ?   101.988   12.062   92.575   13.961  120.856   7.4412  114.010   9.1298 6.845467 11.77811     ? 
1 1 1    1   16   50 o   35.307   9.0521   7.6994   5.5037  ?    13.052   8.9370   4.4293   6.9854   41.078   13.768   29.537   11.756 11.54078 18.10422     ? 
1 1 1    1   16   51 o   92.246   7.8382   66.782   8.7911  ?    57.562   15.309   71.318   10.738   84.762   13.465   99.730   8.0275 -14.96807 15.67630     ? 
1 1 1    1   16   52 o   34.572   9.3154   8.7635   5.9748  ?    7.4849   8.0605   10.323   8.9011   32.828   12.759   36.316   13.576 -3.488865 18.63079     ? 
1 1 1    1   16   53 o   38.454   9.2689   11.935   5.8495  ?    16.735   8.7516   8.0586   7.8641   43.816   13.531   33.092   12.672 10.72469 18.53774     ? 
1 1 1    1   17    0 o  661.276   9.2914  2940.00   82.336  270.000  2973.25  116.757  2907.11  116.126  665.004   13.101  657.548   13.179 -0.000000 0.000000  1.00 
1 1 1    1   17    1 f  512.292   6.1968  1760.15   42.154  157.900  1776.48   64.467  1747.96   55.716  514.322   9.3450  510.261   8.1407 4.060974 12.39353  0.92 
1 1 1    1   17    2 f  379.004   5.5551  971.760   27.878  150.500  1017.89   37.124  912.107   42.217  389.431   7.1073  368.576   8.5395 20.85532 11.11023  0.79 
1 1 1    1   17    3 o  211.495   5.7585  309.550   15.202  119.100  273.977   26.104  327.806   18.700  201.973   9.6359  221.017   6.3080 -19.04373 11.51698  0.86 
1 1 1    1   17    4 o  556.347   7.3005  2077.63   51.375   71.200  2074.35   62.917  2084.19   88.995  555.843   8.4390  556.851   11.915 -1.008057 14.60103  0.97 
1 1 1    1   17    5 o  1005.07   9.4658  6797.04  126.310   14.600  6817.96  167.280  6769.31  192.653  1007.07   12.384  1003.07   14.319 4.003845 18.93159  0.99 
1 1 1    1   17    6 o  501.473   6.9977  1695.80   44.365  141.400  1709.43   54.439  1668.85   76.555  504.614   8.0431  498.332   11.453 6.281830 13.99537  0.95 
1 1 1    1   17    7 o  148.413   4.4987  147.817   8.9550  338.700  148.932   12.650  146.696   12.679  148.975   6.3307  147.851   6.3932 1.123459 8.997315  0.52 
1 1 1    1   17    8 o  589.450   7.1041  2333.68   56.165   34.900  2310.60   79.184  2357.05   79.677  586.515   10.065  592.385   10.028 -5.869080 14.20816  0.96 
1 1 1    1   17    9 o  430.530   5.3366  1244.15   30.817  137.500  1238.87   43.531  1249.45   43.634  429.614   7.5542  431.446   7.5400 -1.831818 10.67325  0.98 
1 1 1    1   17   10 o  1344.40   12.047 12143.06  214.846  188.300 12377.97  330.599 11971.33  282.676  1355.22   18.187  1333.57   15.803 21.64478 24.09399  0.99 
1 1 1    1   17   11 o  533.993   6.3694  1922.28   45.152   9.7000  1971.70   60.155  1858.51   68.334  541.937   8.2756  526.050   9.6846 15.88635 12.73884  0.96 
1 1 1    1   17   12 o  525.944   5.8161  1857.09   41.029  118.200  1841.41   57.918  1872.88   58.130  523.714   8.2451  528.173   8.2054 -4.459290 11.63227  0.97 
1 1 1    1   17   13 o  300.342   4.8469  605.444   19.526  147.800  602.161   27.616  608.726   27.611  299.527   6.8737  301.157   6.8354 -1.629730 9.693871  0.52 
1 1 1    1   17   14 o  465.700   5.5237  1456.04   34.502  261.200  1437.64   48.659  1474.63   48.929  462.740   7.8397  468.660   7.7837 -5.919617 11.04747  0.97 
1 1 1    1   17   15 o  354.176   5.4282  838.490   25.557  161.700  815.638   33.750  869.209   39.131  348.567   7.2188  359.785   8.1086 -11.21832 10.85638  0.89 
1 1 1    1   17   16 o  925.532   8.2424  5760.05  102.322   45.800  5753.48  144.669  5766.62  144.740  925.003   11.660  926.061   11.653 -1.057495 16.48473  0.98 
1 1 1    1   17   17 o  746.976   8.6727  3744.65   81.984  211.600  3779.00  142.065  3727.49  100.386  749.174   14.138  744.778   10.049 4.396057 17.34531  0.99 
1 1 1    1   17   18 o  257.195   5.9003  453.288   19.145  131.300  416.877   32.566  472.518   23.667  249.075   9.7480  265.316   6.6505 -16.24110 11.80053  0.84 
1 1 1    1   17   19 o  788.376   7.9796  4179.07   83.530   4.4000  4170.63  110.516  4190.32  127.570  787.609   10.461  789.143   12.052 -1.534302 15.95922  0.98 
1 1 1    1   17   20 o  370.368   5.9150  921.589   29.381  247.500  902.803   41.408  940.636   41.695  366.562   8.4220  374.173   8.3078 -7.611053 11.82998  0.93 
1 1 1    1   17   21 o   23.101   6.7881  -0.6099   3.6960  150.800  -4.3750   5.1024   3.5466   5.3611   18.627   8.6239   27.575   10.485 -8.947975 13.57627  0.66 
1 1 1    1   17   22 o  246.334   5.1292  407.382   16.780  220.500  408.787   25.614  406.326   22.208  246.680   7.7415  245.987   6.7309 0.6928711 10.25845  0.88 
1 1 1    1   17   23 o   74.784   7.3009   41.524   6.3686  296.800   29.682   10.830   47.783   7.8736   65.228   12.836   84.340   6.9601 -19.11216 14.60178  0.81 
1 1 1    1   17   24 o  441.169   6.6801  1285.29   37.182   65.400  1379.15   65.755  1241.17   45.082  452.584   10.832  429.755   7.8208 22.82901 13.36022  0.90 
1 1 1    1   17   25 o  275.754   5.6431  511.125   20.863  249.800  532.744   29.751  490.208   29.264  281.499   7.8794  270.010   8.0803 11.48895 11.28614  0.50 
1 1 1    1   17   26 o  511.907   6.3138  1771.39   42.869  214.900  1819.83   56.999  1708.29   65.047  520.148   8.1699  503.667   9.6285 16.48108 12.62756  0.89 
1 1 1    1   17   27 o  717.132   7.5464  3470.52   71.826  ?   3484.50   95.065  3451.91  109.643  719.109   9.8560  715.155   11.430 3.953247 15.09276     ? 
1 1 1    1   17   28 o  760.265   7.2410  3900.44   73.838  ?   3934.91  104.735  3866.37  104.114  763.612   10.226  756.919   10.255 6.692871 14.48207     ? 
1 1 1    1   17   29 o  259.252   4.8329  452.139   16.802  ?   463.998   23.846  440.447   23.679  262.636   6.7692  255.869   6.8996 6.767059 9.665731     ? 
1 1 1    1   17   30 o  197.464   5.0887  263.007   13.361  ?   266.536   17.828  258.487   20.179  199.029   6.6783  195.898   7.6798 3.131805 10.17743     ? 
1 1 1    1   17   31 o   91.979   5.5021   56.232   6.7389  ?    65.698   10.243   49.008   8.9482   98.710   7.7365   85.249   7.8257 13.46058 11.00428     ? 
1 1 1    1   17   32 o  170.005   5.6352  191.913   12.290  ?   205.689   20.978  184.715   15.165  174.434   8.9664  165.577   6.8285 8.857056 11.27048     ? 
1 1 1    1   17   33 o  267.008   6.2806  485.455   22.047  ?   498.390   28.702  466.842   34.432  271.631   7.8780  262.386   9.7836 9.245636 12.56113     ? 
1 1 1    1   17   34 o   83.517   5.9748   47.869   6.5751  ?    51.742   8.7557   42.860   9.9568   87.529   7.4579   79.506   9.3367 8.023239 11.94967     ? 
1 1 1    1   17   35 o   69.427   5.9309   32.697   5.5165  ?    33.979   7.7297   31.366   7.8753   70.837   8.1354   68.018   8.6322 2.819145 11.86170     ? 
1 1 1    1   17   36 o  100.723   5.9990   72.562   7.6651  ?    87.051   10.082   52.711   11.800  113.518   6.6212   87.928   10.006 25.59027 11.99805     ? 
1 1 1    1   17   37 o   67.692   5.9690   31.192   5.4120  ?    33.044   7.6481   29.335   7.6593   69.736   8.1766   65.649   8.6983 4.086594 11.93808     ? 
1 1 1    1   17   38 o   61.242   8.6564   24.798   6.3334  ?    32.207   12.022   21.952   7.4512   66.765   13.877   55.719   10.351 11.04633 17.31272     ? 
1 1 1    1   17   39 o  120.754   5.4510   99.106   8.7713  ?    97.797   11.721  100.771   13.224  119.946   7.2854  121.562   8.1102 -1.615189 10.90191     ? 
1 1 1    1   17   40 o  106.925   6.8090   82.032   8.9439  ?    88.311   10.943   69.400   15.522  113.951   7.1598   99.899   11.584 14.05275 13.61792     ? 
1 1 1    1   17   41 o   40.481   8.4276   11.271   4.9241  ?    8.3522   6.5227   15.139   7.5082   35.293   11.762   45.670   12.073 -10.37651 16.85529     ? 
1 1 1    1   17   42 o   27.564   8.0133   2.0436   4.7610  ?    2.9109   6.3720   0.9473   7.1636   27.938   11.192   27.191   11.471 0.7465897 16.02651     ? 
1 1 1    1   17   43 o   45.289   8.4761   14.422   5.2166  ?    11.024   6.7387   19.502   8.2405   39.143   11.832   51.435   12.140 -12.29145 16.95212     ? 
1 1 1    1   17   44 o   91.610   7.0306   57.872   8.5186  ?    45.943   11.377   73.096   12.852   80.803   10.497  102.417   9.3557 -21.61393 14.06112     ? 
1 1 1    1   17   45 o   53.700   8.7893   21.677   6.2181  ?    19.260   8.6754   24.231   8.9169   50.428   12.803   56.973   12.045 -6.544773 17.57860     ? 
1 1 1    1   17   46 o   65.348   7.8599   32.076   6.4965  ?    36.843   8.6244   25.823   9.8775   72.443   8.8758   58.253   12.974 14.18982 15.71990     ? 
1 1 1    1   17   47 o   70.375   6.6337   35.021   6.2535  ?    37.450   8.9399   32.694   8.7506   72.853   9.1487   67.897   9.6087 4.956184 13.26748     ? 
1 1 1    1   17   48 o   80.571   6.2765   46.178   6.7352  ?    39.895   9.4617   52.632   9.5896   74.709   9.4422   86.432   8.2718 -11.72318 12.55300     ? 
1 1 1    1   17   49 o   40.916   9.2357   12.758   5.6722  ?    11.958   7.4837   13.839   8.6954   39.610   12.555   42.223   13.549 -2.612846 18.47142     ? 
1 1 1    1   17   50 o   35.620   8.3461   7.1380   5.3026  ?    17.968   8.2497  -0.4859   6.9218   46.935   12.766   24.305   10.754 22.62977 16.69214     ? 
1 1 1    1   17   51 o   46.753   9.2481   18.920   6.1937  ?    13.985   9.8026   22.200   7.9909   40.815   14.391   52.692   11.619 -11.87709 18.49611     ? 
1 1 1    1   17   52 o   43.311   9.2319   16.387   6.1141  ?    20.506   8.0369   10.729   9.4201   49.861   12.133   36.761   13.918 13.09988 18.46384     ? 
1 1 1    1   17   53 o   32.196   8.7427   8.1862   5.3428  ?    6.5418   7.5588   9.8281   7.5530   30.328   12.175   34.064   12.550 -3.735596 17.48539     ? 
1 1 1    1   18    0 o  379.141   7.2744  966.518   36.821   90.000  869.466   51.305  1069.60   52.876  359.437   10.663  398.845   9.8977 0.000000 0.000000  0.01 
1 1 1    1   18    1 o  332.840   4.9272  743.471   21.991  213.500  768.140   31.250  719.270   30.951  338.312   6.8865  327.368   7.0489 10.94415 9.854486  0.48 
1 1 1    1   18    2 o  418.499   5.4873  1181.00   29.782  107.100  1197.10   37.728  1154.38   48.513  422.351   6.6599  414.647   8.7228 7.703613 10.97460  0.94 
1 1 1    1   18    3 o  381.279   5.1223  975.569   26.180  235.500  1023.08   37.306  929.468   36.749  390.429   7.1237  372.129   7.3625 18.29984 10.24469  0.96 
1 1 1    1   18    4 o  353.726   5.1678  835.041   23.758  147.600  820.986   29.968  858.823   38.982  349.775   6.3876  357.677   8.1255 -7.901978 10.33563  0.73 
1 1 1    1   18    5 o  1059.94   9.8574  7554.00  138.691  116.700  7573.30  212.051  7539.58  183.343  1060.91   14.902  1058.98   12.908 1.927490 19.71490  0.99 
1 1 1    1   18    6 f  147.679   4.5278  146.412   8.9611  298.000  153.762   12.700  139.126   12.646  151.373   6.2552  143.985   6.5479 7.388641 9.055530  0.98 
1 1 1    1   18    7 o  693.476   6.7581  3229.72   62.860  277.600  3241.49   88.985  3217.99   88.811  694.738   9.5493  692.213   9.5653 2.525330 13.51610  0.97 
1 1 1    1   18    8 o  404.968   5.2196  1100.80   28.351  190.600  1092.24   40.012  1109.42   40.178  403.387   7.3952  406.549   7.3680 -3.161621 10.43915  0.94 
1 1 1    1   18    9 o  412.125   5.2553  1140.12   29.051  192.500  1140.74   41.060  1139.51   41.108  412.237   7.4258  412.013   7.4385 0.2237244 10.51069  0.91 
1 1 1    1   18   10 o  299.165   4.8435  600.722   19.435  344.100  602.453   27.484  598.990   27.487  299.596   6.8394  298.733   6.8599 0.8630371 9.686900  0.91 
1 1 1    1   18   11 o  310.738   6.2670  651.639   25.589  352.500  664.779   33.204  632.422   40.154  314.662   7.8673  306.815   9.7574 7.847382 12.53398  0.90 
1 1 1    1   18   12 o  632.195   6.9531  2693.42   58.368  253.200  2625.62   88.459  2745.70   77.679  625.040   10.551  639.351   9.0581 -14.31140 13.90613  0.99 
1 1 1    1   18   13 o  280.776   5.1632  530.555   19.250   20.200  538.839   25.588  519.756   29.217  283.329   6.7333  278.223   7.8293 5.105225 10.32647  0.46 
1 1 1    1   18   14 o  346.451   5.4346  806.018   25.013   59.900  806.735   33.169  805.072   38.086  346.658   7.1335  346.244   8.2008 0.4133911 10.86927  0.93 
1 1 1    1   18   15 o  921.348   8.8700  5708.85  108.500  271.400  5727.40  165.794  5694.95  143.495  922.451   13.400  920.246   11.625 2.204834 17.74000  0.99 
1 1 1    1   18   16 o  493.487   6.8292  1602.56   42.739  284.400  1739.53   74.995  1536.68   52.011  508.634   10.993  478.341   8.1065 30.29251 13.65849  0.54 
1 1 1    1   18   17 o  371.109   6.5672  926.054   32.058   18.900  922.963   50.501  928.140   41.488  370.514   10.162  371.704   8.3216 -1.189941 13.13438  0.93 
1 1 1    1   18   18 o  313.582   4.9268  660.322   20.722   80.600  655.810   29.296  664.841   29.316  312.509   6.9891  314.656   6.9460 -2.146851 9.853667  0.57 
1 1 1    1   18   19 o  240.608   5.1149  387.142   16.362   99.500  376.990   21.622  400.748   25.031  236.951   6.8032  244.265   7.6399 -7.314117 10.22989  0.91 
1 1 1    1   18   20 o  389.696   5.6474  1020.91   29.207  304.900  1024.57   38.638  1016.03   44.612  390.563   7.3757  388.830   8.5539 1.732819 11.29471  0.92 
1 1 1    1   18   21 o  228.268   5.1257  348.670   15.541  191.600  340.473   20.487  359.781   23.853  225.145   6.7841  231.391   7.6855 -6.245987 10.25138  0.67 
1 1 1    1   18   22 o  263.666   4.8298  466.935   17.079   27.100  477.051   24.256  456.987   24.052  266.501   6.7856  260.832   6.8750 5.669861 9.659698  0.95 
1 1 1    1   18   23 o  434.356   6.5857  1238.10   36.104  274.100  1360.91   64.128  1181.12   43.685  449.523   10.636  419.189   7.7696 30.33344 13.17142  0.92 
1 1 1    1   18   24 o  121.521   5.3858  100.199   8.6292  275.600   93.873   13.256  104.851   11.367  118.130   8.3664  124.911   6.7847 -6.781746 10.77166  0.86 
1 1 1    1   18   25 o  469.131   5.6026  1480.22   35.253  316.800  1464.66   49.736  1495.94   49.975  466.648   7.9461  471.613   7.9003 -4.964783 11.20519  0.91 
1 1 1    1   18   26 o  308.265   5.3835  640.345   22.010  ?   646.298   29.110  632.398   33.632  310.016   7.0005  306.514   8.1805 3.502441 10.76694     ? 
1 1 1    1   18   27 o  235.337   5.2322  373.436   16.359  ?   378.173   21.767  367.288   24.799  237.114   6.8440  233.561   7.9159 3.553543 10.46434     ? 
1 1 1    1   18   28 o  134.293   5.2233  121.776   9.3020  ?   118.833   14.174  124.003   12.329  132.823   7.9558  135.763   6.7702 -2.940063 10.44654     ? 
1 1 1    1   18   29 o  271.744   5.2235  497.254   18.874  ?   496.462   25.089  498.286   28.648  271.571   6.8878  271.917   7.8547 -0.3457947 10.44692     ? 
1 1 1    1   18   30 o  306.560   5.7076  634.130   23.469  ?   637.552   33.277  630.744   33.103  307.383   8.0711  305.737   8.0723 1.645721 11.41514     ? 
1 1 1    1   18   31 o   38.454   8.3275   9.9960   4.6013  ?    10.235   7.5139   9.8525   5.8202   39.211   12.596   37.697   10.896 1.513458 16.65492     ? 
1 1 1    1   18   32 o  171.473   5.1255  198.537   11.687  ?   197.642   17.704  199.228   15.560  171.059   7.7160  171.887   6.7490 -0.8282471 10.25108     ? 
1 1 1    1   18   33 o  103.695   5.8081   72.768   8.0549  ?    65.705   11.272   80.138   11.515   98.516   8.5302  108.874   7.8851 -10.35796 11.61628     ? 
1 1 1    1   18   34 o   99.252   5.6332   68.034   7.3390  ?    57.965   11.033   76.025   9.8290   92.416   8.9005  106.089   6.9074 -13.67244 11.26636     ? 
1 1 1    1   18   35 o  149.657   5.2229  152.234   10.370  ?   147.001   15.722  156.264   13.797  147.260   7.9595  152.054   6.7647 -4.793747 10.44583     ? 
1 1 1    1   18   36 o   77.354   7.0744   42.536   6.8786  ?    46.346   8.6123   35.824   11.431   82.629   7.7707   72.079   11.824 10.55087 14.14886     ? 
1 1 1    1   18   37 o   60.492   6.7948   25.530   5.3418  ?    22.025   7.5723   29.002   7.5368   55.765   10.509   65.219   8.6157 -9.453915 13.58954     ? 
1 1 1    1   18   38 o   77.513   7.6254   41.030   7.1555  ?    42.609   13.477   40.410   8.4440   78.061   12.872   76.964   8.1797 1.097260 15.25087     ? 
1 1 1    1   18   39 o  113.293   5.1363   87.342   7.8045  ?    86.046   11.019   88.647   11.056  112.439   7.3062  114.146   7.2212 -1.706558 10.27256     ? 
1 1 1    1   18   40 o  116.172   5.6376   91.490   8.6719  ?    87.542   11.290   97.171   13.543  113.289   7.4300  119.055   8.4809 -5.765991 11.27518     ? 
1 1 1    1   18   41 o  186.331   4.9150  236.442   12.284  ?   236.435   17.407  236.449   17.337  186.322   6.9652  186.340   6.9366 -0.1736450E-01 9.830058     ? 
1 1 1    1   18   42 o   56.689   7.2926   23.390   5.2964  ?    31.348   7.5159   15.540   7.4648   67.421   8.3112   45.958   11.985 21.46345 14.58511     ? 
1 1 1    1   18   43 o   36.504   8.7250   8.8708   5.1484  ?    11.703   7.4974   6.3440   7.0821   40.257   12.539   32.752   12.136 7.504223 17.45005     ? 
1 1 1    1   18   44 o   57.537   7.9234   25.434   5.8321  ?    17.191   8.8495   31.762   7.7542   47.588   13.332   67.485   8.5666 -19.89669 15.84679     ? 
1 1 1    1   18   45 o   27.997   8.0042   2.9105   4.7126  ?    0.9791   6.6867   4.8166   6.6428   25.946   11.022   30.049   11.610 -4.102493 16.00831     ? 
1 1 1    1   18   46 o   76.944   6.2897   42.071   6.3896  ?    34.425   9.1369   49.389   8.9390   69.655   9.7796   84.233   7.9119 -14.57780 12.57931     ? 
1 1 1    1   18   47 o   74.074   6.4797   39.211   6.4095  ?    36.439   9.2526   41.769   8.8873   71.300   9.6750   76.847   8.6222 -5.547287 12.95945     ? 
1 1 1    1   18   48 o   75.739   6.5452   41.197   6.5635  ?    33.803   9.2230   48.783   9.3425   68.397   10.053   83.081   8.3838 -14.68384 13.09035     ? 
1 1 1    1   18   49 o   45.444   8.3265   17.071   5.7216  ?    25.350   7.7057   6.8969   8.5418   57.734   10.330   33.153   13.062 24.58058 16.65292     ? 
1 1 1    1   18   50 o   34.515   9.0608   2.3831   5.9212  ?    20.044   10.900  -5.0096   7.0524   47.780   15.153   21.250   9.9389 26.52986 18.12156     ? 
1 1 1    1   18   51 o   54.805   9.0286   24.956   6.4931  ?    23.413   8.7659   26.832   9.6649   53.095   12.514   56.515   13.018 -3.419727 18.05729     ? 
1 1 1    1   18   52 o   36.079   9.1315   11.411   6.2945  ?    16.139   7.7079   1.9446   10.906   42.732   12.593   29.427   13.227 13.30535 18.26308     ? 
1 1 1    1   19    0 o  882.901   11.256  5243.99  133.193  270.000  5286.59  188.807  5201.79  187.923  886.479   15.891  879.323   15.945 -0.000000 0.000000  1.00 
1 1 1    1   19    1 o  342.546   4.9724  787.581   22.843  189.100  804.346   32.395  771.001   32.216  346.174   6.9768  338.918   7.0867 7.255920 9.944736  0.62 
1 1 1    1   19    2 o  704.205   7.3604  3325.47   68.796  359.800  3376.28  105.546  3287.93   90.715  708.783   11.102  699.627   9.6669 9.156311 14.72090  0.98 
1 1 1    1   19    3 o   98.837   4.9378   65.506   6.3337  319.000   65.319   7.9977   65.822   10.373   98.658   6.0437   99.016   7.8103 -0.3581924 9.875596  0.55 
1 1 1    1   19    4 o  237.408   4.6679  378.385   14.844  157.200  353.061   20.856  404.379   21.130  229.351   6.7798  245.465   6.4179 -16.11362 9.335708  0.77 
1 1 1    1   19    5 o  498.436   6.9201  1659.55   43.638  232.500  1640.83   53.327  1697.49   75.921  494.346   8.0425  502.527   11.264 -8.180664 13.84017  0.97 
1 1 1    1   19    6 o  532.429   5.8489  1903.56   41.769  171.000  1909.79   59.127  1897.34   59.015  533.300   8.2660  531.557   8.2772 1.742371 11.69779  0.98 
1 1 1    1   19    7 o  386.046   5.5662  1003.09   28.522  291.700  1018.27   37.867  983.176   43.361  389.466   7.2488  382.627   8.4490 6.838715 11.13239  0.82 
1 1 1    1   19    8 o  314.577   4.8733  664.261   20.561   92.500  655.438   29.014  673.162   29.142  312.477   6.9226  316.676   6.8610 -4.199463 9.746582  0.91 
1 1 1    1   19    9 o  362.623   5.4676  884.610   26.318   11.100  895.209   34.917  870.667   40.049  365.174   7.1286  360.071   8.2923 5.103149 10.93527  0.96 
1 1 1    1   19   10 o  675.099   6.6571  3061.82   60.281   11.900  3077.23   85.364  3046.50   85.135  676.795   9.4036  673.404   9.4256 3.391174 13.31428  0.97 
1 1 1    1   19   11 o  208.635   4.9679  291.302   13.788  303.300  285.413   18.273  299.086   21.009  206.206   6.6067  211.064   7.4211 -4.857544 9.935842  0.78 
1 1 1    1   19   12 o  469.953   6.4019  1483.29   40.343   97.800  1533.98   57.504  1434.15   56.613  477.866   8.9715  462.040   9.1351 15.82620 12.80386  0.89 
1 1 1    1   19   13 o  359.145   5.4468  862.521   26.004   16.600  840.261   34.346  892.422   39.806  353.765   7.2382  364.525   8.1413 -10.76056 10.89369  0.86 
1 1 1    1   19   14 o  572.164   6.1042  2199.37   46.846  334.200  2204.32   66.302  2194.44   66.199  572.807   8.6297  571.521   8.6357 1.286072 12.20845  0.96 
1 1 1    1   19   15 o  341.597   6.0795  782.121   26.369  161.800  790.112   45.403  778.054   32.392  342.806   9.8744  340.388   7.0949 2.418060 12.15897  0.36 
1 1 1    1   19   16 o  803.395   9.1660  4368.82   93.289  171.800  4282.76  160.107  4413.05  114.787  796.785   14.981  810.005   10.565 -13.22015 18.33195  0.98 
1 1 1    1   19   17 o  675.278   6.6847  3065.30   60.546  152.500  3068.35   85.651  3062.25   85.600  675.614   9.4516  674.941   9.4555 0.6724243 13.36935  0.95 
1 1 1    1   19   18 o  188.411   4.9914  236.551   12.525  323.900  223.681   16.584  253.641   19.110  182.503   6.7747  194.319   7.3322 -11.81575 9.982818  0.88 
1 1 1    1   19   19 o  164.283   5.0846  182.243   11.056  181.300  187.470   14.622  175.266   16.895  167.073   6.5250  161.494   7.7997 5.578918 10.16916  0.93 
1 1 1    1   19   20 o  457.048   5.9909  1409.79   36.322  138.600  1443.72   48.261  1365.45   55.161  463.505   7.7627  450.592   9.1270 12.91299 11.98172  0.97 
1 1 1    1   19   21 o  515.194   7.5243  1782.06   51.488  240.700  1826.62   78.927  1749.04   67.933  520.644   11.302  509.743   9.9358 10.90063 15.04856  0.96 
1 1 1    1   19   22 o  441.787   5.9156  1311.41   34.674  337.300  1323.18   53.197  1302.72   45.721  443.412   8.9445  440.162   7.7442 3.249847 11.83117  0.94 
1 1 1    1   19   23 o  136.544   5.2421  124.799   9.4776   7.3000  128.717   14.724  122.026   12.384  138.341   7.9349  134.746   6.8523 3.594727 10.48410  0.80 
1 1 1    1   19   24 o  203.587   4.7492  278.625   12.969  ?   279.061   18.371  278.192   18.310  203.746   6.7225  203.429   6.7104 0.3167267 9.498439     ? 
1 1 1    1   19   25 o  217.148   5.4824  317.766   15.946  ?   334.779   22.459  300.471   22.645  223.040   7.5074  211.255   7.9917 11.78557 10.96485     ? 
1 1 1    1   19   26 o  466.791   6.0540  1466.39   37.502  ?   1454.39   49.468  1482.62   57.508  464.708   7.9364  468.874   9.1442 -4.166138 12.10790     ? 
1 1 1    1   19   27 f  366.238   5.1743  903.107   25.418  ?   903.885   35.946  902.330   35.947  366.397   7.3144  366.080   7.3209 0.3165588 10.34868     ? 
1 1 1    1   19   28 o   59.679   6.3382   24.542   4.8878  ?    29.226   6.9617   19.989   6.8641   65.833   7.8840   53.525   9.9264 12.30791 12.67643     ? 
1 1 1    1   19   29 o  242.560   5.1324  395.514   16.564  ?   388.253   21.981  405.054   25.197  240.062   6.8266  245.057   7.6657 -4.994446 10.26478     ? 
1 1 1    1   19   30 o  178.739   5.1154  215.608   12.145  ?   214.683   18.482  216.311   16.113  178.329   7.7268  179.149   6.7056 -0.8198242 10.23076     ? 
1 1 1    1   19   31 o  181.948   5.1176  223.813   12.366  ?   220.824   18.789  226.098   16.425  180.789   7.7481  183.107   6.6876 -2.318100 10.23512     ? 
1 1 1    1   19   32 o  175.961   5.1296  209.446   11.985  ?   211.328   15.903  206.973   18.232  176.970   6.6998  174.953   7.7693 2.017136 10.25913     ? 
1 1 1    1   19   33 o   73.380   5.8146   36.682   5.6393  ?    44.672   8.0905   29.131   7.8647   81.263   7.4226   65.496   8.9524 15.76759 11.62929     ? 
1 1 1    1   19   34 o   66.047   6.1613   29.823   5.4092  ?    25.315   7.6554   34.319   7.6443   60.964   9.3620   71.130   8.0123 -10.16562 12.32255     ? 
1 1 1    1   19   35 o  206.209   5.2236  289.159   14.275  ?   293.554   18.872  283.282   21.822  208.233   6.7570  204.184   7.9680 4.049393 10.44727     ? 
1 1 1    1   19   36 o  295.814   5.4263  594.769   21.303  ?   594.151   28.163  595.595   32.571  295.924   7.0952  295.705   8.2120 0.2195435 10.85258     ? 
1 1 1    1   19   37 o  120.246   5.5382   98.641   8.7911  ?    97.762   13.662   99.262   11.484  119.617   8.5155  120.876   7.0835 -1.258163 11.07650     ? 
1 1 1    1   19   38 o   61.911   8.6596   28.634   6.3111  ?    24.167   11.829   30.411   7.4618   57.145   15.177   66.677   8.3433 -9.532726 17.31913     ? 
1 1 1    1   19   39 o  127.945   6.2665  113.189   10.125  ?   114.826   12.448  109.987   17.406  129.844   7.1474  126.046   10.295 3.798012 12.53301     ? 
1 1 1    1   19   40 o  100.179   5.8652   68.335   7.7990  ?    65.590   10.229   72.146   12.052   97.925   7.7881  102.434   8.7721 -4.508957 11.73048     ? 
1 1 1    1   19   41 o  140.513   5.0356  135.358   9.4723  ?   125.797   13.388  144.941   13.403  135.436   7.3700  145.590   6.8637 -10.15469 10.07115     ? 
1 1 1    1   19   42 o   92.323   6.2820   59.172   7.7706  ?    62.841   11.079   55.619   10.902   95.213   8.6752   89.433   9.0881 5.780052 12.56394     ? 
1 1 1    1   19   43 o   33.915   8.4936   7.4237   4.7623  ?    8.7747   7.5136   6.5165   6.1570   35.977   12.606   31.852   11.387 4.125267 16.98728     ? 
1 1 1    1   19   44 o   31.158   8.0466   5.7327   4.5829  ?    2.0361   6.7992   8.8105   6.2042   27.174   11.300   35.143   11.459 -7.968096 16.09330     ? 
1 1 1    1   19   45 o   46.270   8.7715   16.087   5.8937  ?    9.0005   8.2906   23.328   8.3801   36.621   13.200   55.920   11.555 -19.29853 17.54304     ? 
1 1 1    1   19   46 o   32.064   8.5087   5.9491   4.9049  ?    8.7857   7.7596   4.0615   6.3299   35.631   12.778   28.497   11.239 7.134109 17.01735     ? 
1 1 1    1   19   47 o   84.427   8.8138   54.428   9.3665  ?    38.779   13.088   70.857   13.410   69.833   14.449   99.022   10.097 -29.18934 17.62763     ? 
1 1 1    1   19   48 o   34.913   8.8663   8.7131   5.6275  ?    12.633   7.3730   3.2422   8.7101   39.887   12.436   29.938   12.641 9.948320 17.73268     ? 
1 1 1    1   19   49 o   59.520   7.8480   27.622   6.0595  ?    21.872   8.6157   33.250   8.5240   51.897   12.521   67.143   9.4650 -15.24589 15.69609     ? 
1 1 1    1   19   50 o   66.713   9.5350   34.977   7.7128  ?    45.742   14.156   30.433   9.1980   71.825   15.169   61.601   11.557 10.22416 19.07007     ? 
1 1 1    1   19   51 o   46.635   9.1610   19.180   5.9418  ?    20.629   8.5455   17.823   8.2674   48.428   12.918   44.842   12.993 3.585632 18.32198     ? 
1 1 1    1   20    0 o  456.495   7.7657  1401.47   47.481   90.000  1371.45   66.802  1432.11   67.500  451.540   11.045  461.451   10.920 -0.000000 0.000000  0.49 
1 1 1    1   20    1 o  757.648   9.2188  3842.72   91.721  286.400  3767.99  117.706  3958.25  146.351  748.558   11.723  766.738   14.231 -18.17975 18.43761  0.97 
1 1 1    1   20    2 o  285.807   4.8049  548.382   18.405   54.100  520.080   25.889  577.305   26.171  278.345   6.9343  293.270   6.6532 -14.92459 9.609859  0.95 
1 1 1    1   20    3 o  643.622   7.0016  2787.52   59.814   29.000  2812.09   79.271  2755.04   91.145  647.012   9.1344  640.232   10.614 6.780273 14.00321  0.97 
1 1 1    1   20    4 o  433.939   5.8001  1263.93   33.415   9.9000  1268.68   51.074  1260.38   44.184  434.611   8.7613  433.267   7.6029 1.343964 11.60026  0.89 
1 1 1    1   20    5 o  444.198   5.6175  1329.03   32.386  216.100  1341.45   41.028  1308.51   52.754  447.031   6.8425  441.366   8.9111 5.665314 11.23508  0.96 
1 1 1    1   20    6 o  401.987   5.6452  1084.95   30.125  354.000  1086.22   46.032  1084.00   39.842  402.156   8.5337  401.817   7.3924 0.3388062 11.29035  0.92 
1 1 1    1   20    7 o  308.039   4.8960  636.985   20.228   37.500  643.558   28.644  630.446   28.570  309.625   6.8972  306.452   6.9507 3.172882 9.791954  0.95 
1 1 1    1   20    8 o  397.686   5.6209  1060.77   29.687   18.600  1071.14   45.381  1053.02   39.250  399.347   8.4723  396.025   7.3891 3.322510 11.24181  0.97 
1 1 1    1   20    9 o   67.777   6.5578   32.700   5.5252  230.000   40.706   7.4865   23.122   8.1883   77.864   7.1683   57.689   10.983 20.17459 13.11556  0.89 
1 1 1    1   20   10 o  273.898   5.1590  504.293   18.765  177.600  507.720   24.895  499.784   28.556  275.001   6.7492  272.795   7.8044 2.206329 10.31797  0.83 
1 1 1    1   20   11 o  441.646   5.8605  1311.83   34.368   96.600  1320.88   45.581  1299.91   52.322  443.469   7.6629  439.823   8.8691 3.645416 11.72101  0.96 
1 1 1    1   20   12 f  128.923   5.1192  110.947   8.7703  233.900  106.932   11.549  116.417   13.479  126.195   6.8231  131.652   7.6335 -5.457230 10.23840  0.77 
1 1 1    1   20   13 o  597.909   6.7442  2406.45   53.536  265.700  2379.93   81.512  2426.57   70.996  594.904   10.215  600.913   8.8084 -6.008789 13.48849  0.98 
1 1 1    1   20   14 o  645.667   7.9761  2818.91   65.251  239.200  2762.76  111.962  2847.79   80.297  640.414   13.034  650.919   9.1970 -10.50470 15.95228  0.97 
1 1 1    1   20   15 o  318.274   5.3851  681.828   22.743  111.300  671.186   34.656  689.877   30.142  316.048   8.1752  320.500   7.0116 -4.452515 10.77016  0.78 
1 1 1    1   20   16 o  363.346   5.5118  884.784   26.614   58.200  904.352   40.689  870.152   35.184  366.802   8.2702  359.890   7.2886 6.912109 11.02363  0.88 
1 1 1    1   20   17 o   83.632   5.7078   47.687   6.2608  286.800   50.772   8.2066   43.391   9.6840   86.936   7.0378   80.327   8.9881 6.609299 11.41565  0.76 
1 1 1    1   20   18 o  446.138   5.9067  1337.07   34.974   45.700  1331.16   46.182  1345.01   53.553  445.060   7.7363  447.216   8.9277 -2.155731 11.81332  0.92 
1 1 1    1   20   19 f  293.183   5.2784  576.864   20.541  355.200  571.702   27.105  583.829   31.483  291.689   6.9281  294.676   7.9654 -2.986511 10.55676  0.93 
1 1 1    1   20   20 o  312.109   4.9502  654.701   20.723  311.800  655.790   29.341  653.618   29.273  312.368   7.0029  311.851   6.9984 0.5172119 9.900457  0.91 
1 1 1    1   20   21 o  206.351   5.1353  285.747   14.068   11.100  289.778   21.559  282.757   18.564  207.582   7.7430  205.119   6.7476 2.462585 10.27054  0.72 
1 1 1    1   20   22 o  234.120   5.7652  355.227   17.084  ?   409.770   30.454  330.182   20.637  246.635   9.2060  221.604   6.9428 25.03044 11.53049     ? 
1 1 1    1   20   23 o  194.920   5.1180  255.039   13.224  ?   259.371   20.396  251.898   17.369  196.300   7.7465  193.541   6.6909 2.758957 10.23606     ? 
1 1 1    1   20   24 o  202.096   5.1175  273.357   13.725  ?   265.008   18.019  284.896   21.183  198.484   6.7685  205.708   7.6774 -7.224289 10.23494     ? 
1 1 1    1   20   25 o  379.784   5.6624  974.760   28.510  ?   992.342   37.758  951.438   43.486  383.922   7.3323  375.646   8.6307 8.275604 11.32482     ? 
1 1 1    1   20   26 o  258.688   4.8427  450.567   16.803  ?   449.444   23.757  451.690   23.769  258.364   6.8555  259.011   6.8417 -0.6466980 9.685427     ? 
1 1 1    1   20   27 o   74.099   5.5762   37.044   5.5418  ?    36.706   7.8586   37.379   7.8160   73.759   7.9434   74.439   7.8282 -0.6791153 11.15250     ? 
1 1 1    1   20   28 o  237.231   5.1392  378.433   16.220  ?   371.365   21.516  387.738   24.686  234.748   6.8334  239.715   7.6778 -4.967163 10.27831     ? 
1 1 1    1   20   29 o  207.814   5.1643  293.675   14.222  ?   275.437   21.459  307.961   18.992  201.900   7.9240  213.728   6.6249 -11.82814 10.32857     ? 
1 1 1    1   20   30 o  293.832   5.9138  574.853   22.155  ?   614.179   38.293  555.068   27.162  300.889   9.4884  286.775   7.0614 14.11420 11.82768     ? 
1 1 1    1   20   31 o  100.840   5.8945   67.368   7.7207  ?    63.144   9.6441   74.906   12.884   96.640   7.4402  105.040   9.1446 -8.400757 11.78900     ? 
1 1 1    1   20   32 o   72.331   6.3051   36.397   5.9645  ?    41.499   8.0056   30.031   8.9421   78.291   7.6235   66.370   10.045 11.92118 12.61018     ? 
1 1 1    1   20   33 o  118.995   5.3663   96.681   8.4624  ?    91.083   12.782  101.050   11.291  115.792   8.2299  122.198   6.8891 -6.405342 10.73270     ? 
1 1 1    1   20   34 o  225.058   5.5296  344.143   16.691  ?   342.664   23.680  345.604   23.532  224.562   7.8617  225.554   7.7781 -0.9927216 11.05921     ? 
1 1 1    1   20   35 o   42.111   7.9633   12.997   5.1747  ?    20.048   6.8120   3.3757   7.9569   53.240   9.9037   30.983   12.473 22.25737 15.92665     ? 
1 1 1    1   20   36 o  118.375   5.0560   95.226   8.0253  ?    98.340   11.401   92.167   11.299  120.312   7.0647  116.438   7.2349 3.873871 10.11202     ? 
1 1 1    1   20   37 o  130.986   6.5773  121.992   10.449  ?   108.363   18.815  128.069   12.564  124.747   11.245  137.224   6.8263 -12.47765 13.15452     ? 
1 1 1    1   20   38 o  132.971   5.0555  120.363   9.0151  ?   121.688   12.892  119.096   12.611  133.676   7.1902  132.267   7.1086 1.408417 10.11091     ? 
1 1 1    1   20   39 o  103.538   5.7903   73.813   7.9229  ?    75.154   10.414   71.970   12.207  104.872   7.4036  102.204   8.9049 2.667725 11.58061     ? 
1 1 1    1   20   40 o   93.605   5.5007   60.281   6.9062  ?    60.216   9.7805   60.346   9.7531   93.550   7.7946   93.660   7.7637 -0.1100235 11.00140     ? 
1 1 1    1   20   41 o   49.882   7.7360   18.236   5.1563  ?    22.414   7.1341   13.666   7.4610   56.695   9.3814   43.069   12.303 13.62652 15.47197     ? 
1 1 1    1   20   42 o   91.540   5.9372   58.394   7.2268  ?    58.454   10.952   58.347   9.6179   91.352   8.9384   91.728   7.8172 -0.3764420 11.87449     ? 
1 1 1    1   20   43 o   21.192   6.7607  -2.7529   4.1179  ?   -4.7685   5.7736  -0.6658   5.8751   19.444   9.0605   22.940   10.037 -3.495455 13.52148     ? 
1 1 1    1   20   44 o   65.733   7.8840   31.403   6.6075  ?    30.889   8.4379   32.217   10.624   66.068   9.5218   65.398   12.568 0.6701889 15.76802     ? 
1 1 1    1   20   45 o   36.355   8.2361   9.5394   4.7907  ?    5.2441   6.9273   13.477   6.6325   30.606   11.847   42.103   11.445 -11.49696 16.47222     ? 
1 1 1    1   20   46 o   48.592   8.4951   18.132   5.5016  ?    19.381   8.0221   17.022   7.5593   50.162   12.069   47.023   11.958 3.139408 16.99022     ? 
1 1 1    1   20   47 o   17.034   5.8189  -8.1114   4.0211  ?   -9.5959   5.5876  -6.5168   5.7912   16.018   7.8315   18.050   8.6084 -2.031702 11.63779     ? 
1 1 1    1   20   48 o   39.725   9.0107   12.894   5.7179  ?    16.534   7.5136   7.8852   8.8136   45.259   12.130   34.191   13.328 11.06765 18.02140     ? 
1 1 1    1   20   49 o   53.030   8.6322   23.147   6.0109  ?    24.088   8.6726   22.277   8.3387   54.070   12.243   51.990   12.172 2.080044 17.26434     ? 
1 1 1    1   20   50 o   47.816   9.8477   22.620   7.0986  ?    13.947   13.139   26.195   8.4358   39.286   15.953   56.345   11.550 -17.05824 19.69548     ? 
1 1 1    1   21    0 o  320.860   8.8400  717.608   35.341   90.000  628.342   60.127  764.725   43.684  304.638   14.795  337.082   9.6799 0.000000 0.000000  0.99 
1 1 1    1   21    1 o  724.419   6.9586  3527.11   67.610   43.100  3577.41   96.024  3477.66   95.212  729.545   9.8130  719.293   9.8688 10.25214 13.91718  0.96 
1 1 1    1   21    2 o  346.385   5.0101  805.590   23.276  196.200  818.387   33.007  792.933   32.826  349.123   7.0487  343.647   7.1218 5.476379 10.02016  0.93 
1 1 1    1   21    3 o  697.715   7.3607  3276.09   68.166   63.600  3293.09   90.256  3253.53  104.003  699.956   9.6135  695.473   11.149 4.483398 14.72149  0.98 
1 1 1    1   21    4 f  687.885   6.7436  3180.55   62.220   54.500  3185.84   88.022  3175.26   87.964  688.458   9.5321  687.313   9.5417 1.145203 13.48717  0.93 
1 1 1    1   21    5 o  467.516   5.9760  1464.69   37.107  171.700  1495.25   56.847  1442.00   48.981  471.699   8.9850  463.333   7.8815 8.365601 11.95193  0.98 
1 1 1    1   21    6 o  568.964   6.0783  2175.19   46.386  121.900  2165.93   65.536  2184.49   65.664  567.748   8.6059  570.179   8.5861 -2.430786 12.15658  0.97 
1 1 1    1   21    7 o   73.639   5.6380   36.757   5.4827  209.000   29.213   7.7194   44.436   7.7886   65.934   8.7287   81.345   7.1384 -15.41112 11.27597  0.65 
1 1 1    1   21    8 o   57.724   6.9785   22.957   5.2155  333.400   27.438   7.4093   18.555   7.3427   63.901   8.6446   51.546   10.958 12.35464 13.95709  0.52 
1 1 1    1   21    9 o  302.757   5.2339  613.280   21.063  207.600  599.001   27.831  632.425   32.226  298.673   6.9471  306.841   7.8301 -8.168152 10.46774  0.84 
1 1 1    1   21   10 o  224.300   5.1113  334.609   15.259   10.200  313.282   20.134  363.389   23.390  215.996   6.9496  232.605   7.4969 -16.60886 10.22250  0.87 
1 1 1    1   21   11 o  276.302   4.8129  512.660   17.837  292.000  511.156   25.200  514.169   25.249  275.896   6.8099  276.708   6.8030 -0.8122864 9.625736  0.87 
1 1 1    1   21   12 o  375.368   5.5606  946.931   27.724  291.300  945.915   42.242  947.700   36.746  375.140   8.3952  375.597   7.2939 -0.4564819 11.12117  0.89 
1 1 1    1   21   13 o  306.437   5.9631  632.679   23.199  284.500  626.899   39.760  635.663   28.566  305.254   9.7109  307.620   6.9233 -2.366455 11.92613  0.78 
1 1 1    1   21   14 o  457.177   5.9518  1405.06   36.127  177.100  1405.10   55.152  1405.03   47.813  457.105   8.9955  457.248   7.7960 -0.1428528 11.90361  0.95 
1 1 1    1   21   15 o  400.182   5.2665  1076.06   28.268  203.500  1063.69   39.890  1088.53   40.064  397.871   7.4747  402.494   7.4212 -4.623016 10.53308  0.93 
1 1 1    1   21   16 o  448.449   7.0885  1358.94   41.724   67.900  1378.94   53.951  1329.16   65.817  452.757   8.8841  444.142   11.048 8.615051 14.17703  0.59 
1 1 1    1   21   17 o  147.161   5.7896  147.413   10.787   82.900  151.177   13.319  140.237   18.390  149.998   6.6202  144.324   9.5001 5.673462 11.57923  0.61 
1 1 1    1   21   18 o   91.598   5.1682   56.441   6.3436  138.800   59.223   8.9657   53.652   8.9769   93.866   7.1212   89.331   7.4920 4.534828 10.33639  0.57 
1 1 1    1   21   19 o  310.024   4.9339  646.050   20.511  ?   667.395   29.164  625.157   28.853  315.099   6.9003  304.949   7.0540 10.14963 9.867804     ? 
1 1 1    1   21   20 o  197.002   5.0864  260.450   13.295  ?   264.925   20.436  257.166   17.505  198.427   7.6784  195.578   6.6731 2.848907 10.17286     ? 
1 1 1    1   21   21 o  255.264   6.0639  448.502   19.317  ?   412.265   33.536  466.495   23.631  247.153   10.116  263.374   6.6893 -16.22165 12.12786     ? 
1 1 1    1   21   22 o  127.353   5.2964  108.739   8.9372  ?   111.944   13.845  106.450   11.702  128.922   8.0065  125.785   6.9359 3.136742 10.59290     ? 
1 1 1    1   21   23 o  172.023   4.7012  199.087   10.847  ?   200.884   15.390  197.313   15.291  172.796   6.6403  171.251   6.6568 1.544357 9.402463     ? 
1 1 1    1   21   24 o   57.881   6.7701   22.542   5.1071  ?    19.930   6.6884   26.194   7.9094   53.500   9.6768   62.263   9.4708 -8.763161 13.54021     ? 
1 1 1    1   21   25 o  385.563   5.2426  1002.18   27.112  ?   994.540   38.310  1009.85   38.374  384.084   7.4363  387.041   7.3918 -2.957306 10.48515     ? 
1 1 1    1   21   26 o  242.996   4.7892  397.842   15.605  ?   385.157   21.978  410.738   22.160  239.076   6.8538  246.915   6.6912 -7.839310 9.578457     ? 
1 1 1    1   21   27 o   54.474   7.0701   21.173   4.9325  ?    25.364   6.6645   16.097   7.3349   61.263   8.1105   47.684   11.583 13.57917 14.14018     ? 
1 1 1    1   21   28 o   51.997   6.9598   18.910   4.6737  ?    20.398   6.7336   17.527   6.4922   54.051   9.6415   49.942   10.040 4.109360 13.91963     ? 
1 1 1    1   21   29 o  216.546   5.7359  315.450   15.828  ?   323.579   27.131  311.256   19.489  218.347   9.2640  214.745   6.7660 3.602142 11.47173     ? 
1 1 1    1   21   30 o  148.298   4.7936  148.561   9.5350  ?   148.609   13.451  148.514   13.519  148.325   6.7609  148.272   6.7975 0.5302429E-01 9.587268     ? 
1 1 1    1   21   31 o  141.714   5.1341  134.258   9.6912  ?   121.941   12.817  150.700   14.809  134.245   7.1180  149.184   7.4008 -14.93921 10.26829     ? 
1 1 1    1   21   32 o  117.494   5.0295   93.581   7.9174  ?    99.025   11.233   88.206   11.161  120.923   6.9256  114.066   7.2951 6.857185 10.05901     ? 
1 1 1    1   21   33 o   31.074   7.4640   5.6693   3.9239  ?    9.2586   5.5961   2.1979   5.5034   36.371   10.734   25.777   10.375 10.59432 14.92806     ? 
1 1 1    1   21   34 o  163.564   5.9173  184.144   12.232  ?   187.340   15.056  177.939   20.979  166.170   6.7551  160.958   9.7173 5.211395 11.83459     ? 
1 1 1    1   21   35 o  127.955   5.4576  112.433   9.2294  ?   117.406   12.227  105.848   14.071  131.464   6.9342  124.446   8.4297 7.017761 10.91526     ? 
1 1 1    1   21   36 o   64.800   7.1674   30.387   5.8381  ?    25.088   9.0427   34.174   7.6450   58.934   11.850   70.667   8.0655 -11.73362 14.33472     ? 
1 1 1    1   21   37 o  139.357   8.3473  137.409   11.967  ?   132.675   27.710  138.494   13.268  136.032   15.187  142.681   6.9327 -6.648407 16.69464     ? 
1 1 1    1   21   38 o   65.816   6.4300   30.051   5.6334  ?    34.319   7.9894   25.831   7.9443   70.618   8.4348   61.015   9.7073 9.603458 12.85990     ? 
1 1 1    1   21   39 o   98.124   5.8799   67.032   7.6061  ?    69.645   10.008   63.459   11.703  100.703   7.4093   95.546   9.1320 5.156654 11.75976     ? 
1 1 1    1   21   40 o   29.272   6.9161   2.5020   4.0749  ?   -5.9700   5.6409   11.747   5.8927   18.462   8.7137   40.083   10.742 -21.62166 13.83216     ? 
1 1 1    1   21   41 o   22.588   6.7260  -0.4263   3.7318  ?    3.5686   5.1949  -4.6857   5.3642   26.565   10.266   18.612   8.6930 7.952471 13.45206     ? 
1 1 1    1   21   42 f   43.610   8.6883   14.878   5.4343  ?    9.8599   8.8977   17.863   6.8630   38.079   13.680   49.141   10.714 -11.06227 17.37665     ? 
1 1 1    1   21   43 o  115.572   5.9660   93.598   9.2462  ?    91.174   13.055   96.037   13.097  114.012   8.5370  117.133   8.3364 -3.120735 11.93209     ? 
1 1 1    1   21   44 o   33.612   8.4828   7.5421   4.9893  ?    10.257   6.7378   4.2462   7.4240   37.169   11.927   30.054   12.066 7.115084 16.96565     ? 
1 1 1    1   21   45 o   66.522   7.1021   32.994   5.9825  ?    25.038   8.6365   40.332   8.2949   57.409   11.615   75.635   8.1764 -18.22647 14.20415     ? 
1 1 1    1   21   46 o   39.254   8.5023   12.161   4.9640  ?    9.8842   7.0926   14.346   6.9499   35.976   12.264   42.531   11.779 -6.555550 17.00454     ? 
1 1 1    1   21   47 o   42.002   7.9643   12.533   5.4264  ?    2.1771   7.3229   25.145   8.0813   27.127   11.529   56.877   10.991 -29.74957 15.92850     ? 
1 1 1    1   21   48 o   41.920   8.7854   11.759   5.8184  ?    3.4970   7.2748   26.426   9.6930   27.932   11.657   55.908   13.147 -27.97597 17.57080     ? 
1 1 1    1   21   49 o   27.718   8.2993   3.4062   5.3601  ?    0.8692   8.5775   5.0317   6.8658   26.765   11.901   28.671   11.571 -1.906160 16.59851     ? 
1 1 1    1   22    0 o  602.741   8.8588  2444.37   71.538   90.000  2386.07  100.642  2503.92  101.707  595.454   12.614  610.028   12.442 0.000000 0.000000  0.75 
1 1 1    1   22    1 o  456.740   5.5179  1401.27   33.803  248.500  1412.65   47.927  1390.01   47.684  458.586   7.7917  454.894   7.8152 3.691528 11.03577  0.94 
1 1 1    1   22    2 o  209.672   4.6728  295.237   13.134  233.400  282.873   18.522  307.741   18.627  205.251   6.7279  214.093   6.4866 -8.841339 9.345611  0.77 
1 1 1    1   22    3 o  454.250   5.9327  1387.73   35.781  266.000  1377.59   54.524  1395.41   47.419  452.728   8.9790  455.773   7.7568 -3.044434 11.86548  0.96 
1 1 1    1   22    4 o  418.675   5.4719  1166.01   29.760  182.700  1132.89   37.412  1223.07   49.107  410.740   6.7908  426.611   8.5820 -15.87085 10.94375  0.96 
1 1 1    1   22    5 o  992.933   9.3969  6632.80  123.822  276.700  6736.34  190.074  6556.47  163.204  999.299   14.181  986.567   12.333 12.73126 18.79382  0.99 
1 1 1    1   22    6 o  257.641   5.5419  437.942   17.391   73.500  427.189   20.530  465.261   32.724  252.241   6.0682  263.041   9.2752 -10.80042 11.08384  0.91 
1 1 1    1   22    7 o  344.554   5.4209  797.560   24.809   88.000  796.742   32.865  798.644   37.826  344.394   7.1146  344.714   8.1810 -0.3198242 10.84181  0.95 
1 1 1    1   22    8 o  318.696   5.3177  682.470   22.509   67.300  682.573   29.822  682.333   34.313  318.766   6.9749  318.625   8.0289 0.1407471 10.63545  0.19 
1 1 1    1   22    9 o  288.552   4.8433  559.286   18.745  277.800  564.562   26.533  554.030   26.485  289.912   6.8234  287.192   6.8755 2.720490 9.686693  0.65 
1 1 1    1   22   10 o  408.452   5.2900  1120.91   28.979  286.000  1138.98   41.126  1103.09   40.841  411.724   7.4471  405.180   7.5150 6.544495 10.57992  0.96 
1 1 1    1   22   11 o  332.505   6.1295  750.749   25.798  285.200  720.756   44.113  766.339   31.804  327.260   10.050  337.750   7.0203 -10.48981 12.25895  0.11 
1 1 1    1   22   12 o  313.718   5.9949  663.083   23.877  359.600  657.786   40.933  665.816   29.396  312.632   9.7616  314.805   6.9617 -2.173492 11.98977  0.95 
1 1 1    1   22   13 o  381.854   6.2710  974.330   30.408  143.700  1001.92   52.567  960.456   37.277  385.695   10.161  378.013   7.3522 7.682159 12.54205  0.70 
1 1 1    1   22   14 o  373.382   6.6472  939.387   32.593  214.800  942.492   42.057  934.719   51.573  374.303   8.3771  372.460   10.323 1.843079 13.29448  0.81 
1 1 1    1   22   15 o  516.260   7.5128  1799.28   50.950  344.900  1810.54   65.840  1782.46   80.443  518.545   9.4662  513.975   11.669 4.569763 15.02562  0.95 
1 1 1    1   22   16 o  319.118   5.3826  684.697   22.794  ?   683.769   30.108  685.942   34.887  318.929   7.0383  319.307   8.1458 -0.3780518 10.76529     ? 
1 1 1    1   22   17 o  185.322   4.6823  230.878   11.639  ?   231.987   16.440  229.764   16.480  185.770   6.5977  184.874   6.6459 0.8954773 9.364673     ? 
1 1 1    1   22   18 o  177.165   5.4051  211.260   12.841  ?   210.337   18.325  212.150   18.000  176.778   7.7285  177.552   7.5584 -0.7740631 10.81013     ? 
1 1 1    1   22   19 o  472.848   6.0757  1508.18   38.117  ?   1495.96   58.222  1517.34   50.426  471.002   9.2159  474.695   7.9198 -3.692871 12.15144     ? 
1 1 1    1   22   20 o  340.137   6.3599  795.970   27.093  ?   734.840   46.768  826.848   33.239  329.749   10.574  350.525   7.0697 -20.77637 12.71976     ? 
1 1 1    1   22   21 o  238.500   5.1784  383.689   16.380  ?   378.458   25.022  387.611   21.668  237.001   7.8714  240.000   6.7310 -2.998795 10.35686     ? 
1 1 1    1   22   22 o  274.227   4.8497  506.413   17.837  ?   501.025   25.228  511.798   25.223  272.762   6.8958  275.691   6.8210 -2.929260 9.699388     ? 
1 1 1    1   22   23 o  251.555   5.2090  428.205   17.362  ?   437.634   22.983  415.672   26.497  254.901   6.7222  248.208   7.9589 6.692703 10.41791     ? 
1 1 1    1   22   24 o  159.790   5.1437  172.833   10.885  ?   176.657   14.393  167.722   16.638  161.936   6.6266  157.643   7.8689 4.292862 10.28742     ? 
1 1 1    1   22   25 o   82.316   5.4789   45.996   5.9981  ?    39.077   8.4677   52.965   8.4976   76.028   8.3036   88.605   7.1501 -12.57703 10.95784     ? 
1 1 1    1   22   26 o  166.917   5.0652  187.743   11.261  ?   185.563   15.021  190.540   17.015  165.871   6.7516  167.962   7.5527 -2.091064 10.13048     ? 
1 1 1    1   22   27 o  357.513   5.1486  863.415   24.688  ?   854.281   34.883  872.583   34.947  355.607   7.3133  359.419   7.2490 -3.811829 10.29725     ? 
1 1 1    1   22   28 o  162.182   5.7009  176.799   11.834  ?   182.763   20.132  173.650   14.628  164.023   9.1509  160.341   6.8015 3.682220 11.40177     ? 
1 1 1    1   22   29 o   76.180   5.9507   39.362   6.0152  ?    39.566   9.2129   39.210   7.9416   76.287   9.0037   76.073   7.7831 0.2142715 11.90146     ? 
1 1 1    1   22   30 o   40.755   8.2506   11.696   4.7435  ?    12.585   6.8130   10.859   6.6084   42.114   11.662   39.395   11.674 2.718590 16.50127     ? 
1 1 1    1   22   31 o   54.547   7.0243   21.115   4.9090  ?    29.593   7.0815   13.270   6.8113   65.974   8.0025   43.120   11.546 22.85448 14.04852     ? 
1 1 1    1   22   32 o   79.757   11.612   45.149   11.483  ?    52.687   19.942   41.411   14.044   83.911   18.239   75.602   14.375 8.308586 23.22317     ? 
1 1 1    1   22   33 o  120.765   4.9891   99.095   8.0785  ?   102.163   11.428   96.030   11.421  122.657   6.9464  118.872   7.1634 3.785278 9.978265     ? 
1 1 1    1   22   34 o   43.784   8.2370   14.256   5.0155  ?    17.202   6.5188   9.9821   7.8518   49.045   10.240   38.522   12.905 10.52250 16.47405     ? 
1 1 1    1   22   35 o  134.338   4.9605  122.855   8.9374  ?   124.559   12.637  121.149   12.642  135.284   6.9640  133.391   7.0660 1.893005 9.920932     ? 
1 1 1    1   22   36 o   70.355   8.3432   35.329   7.2078  ?    34.664   12.413   35.667   8.8534   68.737   13.940   71.972   9.1710 -3.235672 16.68631     ? 
1 1 1    1   22   37 o  108.503   5.7271   80.862   8.2290  ?    81.959   12.717   80.072   10.793  108.922   8.7045  108.085   7.4451 0.8364487 11.45414     ? 
1 1 1    1   22   38 o   76.775   6.4738   40.892   6.5568  ?    40.419   8.5205   41.579   10.267   76.475   8.3066   77.075   9.9317 -0.6002960 12.94752     ? 
1 1 1    1   22   39 o   43.824   8.5400   14.125   5.1536  ?    12.958   6.8640   15.633   7.8024   41.886   11.744   45.763   12.402 -3.877060 17.07991     ? 
1 1 1    1   22   40 o   59.218   7.9040   25.828   6.1008  ?    20.971   8.6339   30.672   8.6217   52.635   12.428   65.802   9.7685 -13.16709 15.80792     ? 
1 1 1    1   22   41 o   99.593   5.8624   69.182   7.7344  ?    68.997   11.881   69.318   10.189   99.171   8.9320  100.014   7.5952 -0.8426285 11.72471     ? 
1 1 1    1   22   42 o   25.706   7.5518   0.4945   4.3945  ?    5.2937   6.8493  -2.8634   5.7292   30.724   11.811   20.689   9.4135 10.03545 15.10363     ? 
1 1 1    1   22   43 o   61.547   7.4220   27.519   5.9788  ?    24.884   8.0046   30.845   8.9919   57.780   10.723   65.313   10.264 -7.533184 14.84399     ? 
1 1 1    1   22   44 o   83.447   6.0349   50.046   6.6385  ?    41.304   9.6029   58.047   9.1874   75.865   9.4370   91.028   7.5247 -15.16309 12.06975     ? 
1 1 1    1   22   45 o   19.740   6.4012  -4.7925   4.0886  ?  -10.4245   5.8439   0.6073   5.7222   16.157   7.9224   23.323   10.057 -7.165953 12.80247     ? 
1 1 1    1   22   46 o   72.794   6.5407   39.026   6.3724  ?    36.429   9.0314   41.601   8.9926   70.131   9.6010   75.458   8.8850 -5.326347 13.08142     ? 
1 1 1    1   22   47 o   39.565   8.0500   9.8322   5.6168  ?   -1.5181   7.4513   24.769   8.5478   23.977   10.840   55.153   11.904 -31.17627 16.10009     ? 
1 1 1    1   22   48 o   34.522   9.0578   9.7189   5.5334  ?    9.4455   7.2413   10.102   8.5784   34.021   12.325   35.024   13.277 -1.002670 18.11567     ? 
1 1 1    1   23    0 o   21.630   9.6936   0.8733   5.9454   90.000   2.6893   9.3912  -0.3413   7.6805   23.887   14.786   19.373   12.540 -0.000000 0.000000  0.32 
1 1 1    1   23    1 o  653.858   6.5598  2875.55   57.530  337.600  2885.99   81.406  2865.13   81.314  655.047   9.2653  652.670   9.2885 2.376831 13.11956  0.95 
1 1 1    1   23    2 o  443.712   5.8788  1323.59   34.635  281.800  1322.55   52.849  1324.38   45.855  443.485   8.8846  443.938   7.7009 -0.4533081 11.75755  0.87 
1 1 1    1   23    3 o  188.620   4.7600  238.971   12.042   7.8000  236.040   17.007  241.916   17.053  187.459   6.7640  189.781   6.6991 -2.321762 9.519995  0.75 
1 1 1    1   23    4 o  361.353   6.2434  879.049   28.524  196.100  881.011   34.951  875.137   49.356  362.121   7.1959  360.586   10.205 1.535675 12.48676  0.97 
1 1 1    1   23    5 o  760.438   8.3187  3896.88   84.843  205.200  3959.44  120.527  3835.42  119.452  766.501   11.723  754.374   11.805 12.12634 16.63739  0.96 
1 1 1    1   23    6 o  263.034   5.1525  464.101   18.005  105.800  459.177   23.815  470.671   27.510  261.441   6.7912  264.625   7.7506 -3.183990 10.30496  0.93 
1 1 1    1   23    7 o  364.556   5.5298  894.228   26.750  320.200  898.940   35.392  887.949   40.854  365.742   7.2146  363.370   8.3823 2.372375 11.05953  0.96 
1 1 1    1   23    8 o  413.519   5.3211  1149.51   29.513  336.800  1136.87   41.686  1162.20   41.789  411.237   7.5574  415.801   7.4929 -4.563843 10.64227  0.88 
1 1 1    1   23    9 o  454.023   5.9308  1386.35   35.761  172.700  1389.00   54.559  1384.35   47.351  454.307   8.9534  453.739   7.7803 0.5686646 11.86161  0.97 
1 1 1    1   23   10 o  323.033   6.3274  694.497   26.950   72.100  743.548   42.795  662.262   34.692  332.294   9.6017  313.772   8.2432 18.52118 12.65476  0.86 
1 1 1    1   23   11 o  390.863   5.6272  1026.52   29.217  339.200  1034.48   44.596  1020.53   38.672  392.115   8.4792  389.612   7.4001 2.503052 11.25431  0.81 
1 1 1    1   23   12 o  508.807   6.2390  1740.68   42.125  ?   1729.64   55.579  1755.57   64.576  507.046   8.1722  510.568   9.4296 -3.521606 12.47809     ? 
1 1 1    1   23   13 o  278.945   6.2333  524.633   22.833  ?   527.487   29.479  520.352   36.100  280.009   7.8490  277.880   9.6854 2.129303 12.46651     ? 
1 1 1    1   23   14 o  122.549   6.2179  100.908   10.011  ?    99.911   12.886  102.426   15.898  121.840   7.8850  123.257   9.6165 -1.417717 12.43583     ? 
1 1 1    1   23   15 o  147.151   4.7548  145.622   9.3847  ?   146.362   13.282  144.884   13.262  147.525   6.7125  146.777   6.7361 0.7482300 9.509639     ? 
1 1 1    1   23   16 f  334.189   5.0342  751.454   22.566  ?   754.237   31.987  748.696   31.838  334.805   7.1230  333.574   7.1159 1.230988 10.06843     ? 
1 1 1    1   23   17 o  307.484   5.3420  636.970   21.786  ?   633.721   33.350  639.388   28.773  306.709   8.1067  308.259   6.9590 -1.549927 10.68393     ? 
1 1 1    1   23   18 o   98.171   5.6127   66.387   7.1909  ?    57.348   11.074   72.977   9.4554   92.201   8.9548  104.140   6.7692 -11.93867 11.22545     ? 
1 1 1    1   23   19 o  300.736   5.6764  609.674   22.895  ?   615.641   32.645  603.896   32.119  302.179   8.0542  299.293   8.0010 2.885864 11.35279     ? 
1 1 1    1   23   20 o  287.115   6.0038  558.047   21.784  ?   552.012   37.649  561.084   26.709  285.620   9.8273  288.609   6.8997 -2.988403 12.00756     ? 
1 1 1    1   23   21 o  495.856   5.7388  1659.55   38.168  ?   1671.01   54.057  1648.16   53.899  497.569   8.0998  494.143   8.1321 3.426666 11.47769     ? 
1 1 1    1   23   22 o  243.148   5.2116  400.377   16.777  ?   409.360   22.164  388.325   25.673  246.474   6.7042  239.821   7.9810 6.653473 10.42321     ? 
1 1 1    1   23   23 o  295.137   5.3310  588.606   20.865  ?   591.382   27.557  584.877   31.942  296.105   6.9385  294.170   8.0953 1.935547 10.66196     ? 
1 1 1    1   23   24 o  108.465   5.0056   79.529   7.2660  ?    73.663   10.300   85.339   10.251  104.450   7.3523  112.480   6.7947 -8.029503 10.01121     ? 
1 1 1    1   23   25 o   91.635   5.4410   56.284   6.6554  ?    51.824   8.8969   61.950   10.029   87.560   7.5754   95.710   7.8122 -8.149323 10.88194     ? 
1 1 1    1   23   26 o  167.605   4.7508  189.711   10.680  ?   190.367   15.066  189.049   15.142  167.901   6.6899  167.309   6.7473 0.5921783 9.501642     ? 
1 1 1    1   23   27 o  178.441   5.6409  213.462   12.904  ?   223.840   21.947  207.979   15.953  181.458   9.0172  175.425   6.7799 6.032562 11.28170     ? 
1 1 1    1   23   28 o   97.154   5.5527   63.789   7.1808  ?    66.133   10.928   62.007   9.5261   98.658   8.2582   95.650   7.4252 3.008293 11.10547     ? 
1 1 1    1   23   29 o  200.662   5.2037  275.095   13.818  ?   286.752   18.352  259.834   20.999  205.816   6.6478  195.508   8.0076 10.30742 10.40746     ? 
1 1 1    1   23   30 o  145.831   4.9237  144.462   9.6090  ?   155.515   13.585  133.398   13.593  151.485   6.6862  140.178   7.2295 11.30775 9.847380     ? 
1 1 1    1   23   31 o  155.607   4.8128  164.345   10.044  ?   161.412   14.201  167.280   14.207  154.202   6.8661  157.013   6.7460 -2.810760 9.625575     ? 
1 1 1    1   23   32 o   81.435   5.9574   46.077   6.3835  ?    40.390   9.6212   50.549   8.5319   76.692   9.3531   86.178   7.3812 -9.485619 11.91477     ? 
1 1 1    1   23   33 f   35.620   6.3865   7.4060   4.4207  ?    17.767   5.7422  -7.6700   6.9267   50.909   8.4093   20.330   9.6142 30.57834 12.77303     ? 
1 1 1    1   23   34 o   90.014   6.1840   57.829   7.1418  ?    67.201   9.3921   44.980   10.997   99.367   7.0468   80.661   10.164 18.70639 12.36801     ? 
1 1 1    1   23   35 o   41.631   8.7451   11.170   5.1642  ?    17.892   8.7646   7.5951   6.3916   49.279   13.053   33.982   11.642 15.29609 17.49024     ? 
1 1 1    1   23   36 o  114.424   6.3991   87.399   9.2396  ?   101.380   16.556   81.074   11.135  120.255   10.264  108.593   7.6448 11.66211 12.79824     ? 
1 1 1    1   23   37 o   96.984   5.5086   64.793   7.1532  ?    59.832   10.014   69.962   10.221   93.118   8.0178  100.851   7.5562 -7.733681 11.01729     ? 
1 1 1    1   23   38 o   71.994   6.9235   37.255   6.4888  ?    40.244   8.4687   33.006   10.098   76.058   8.3013   67.930   11.083 8.128128 13.84703     ? 
1 1 1    1   23   39 o  150.576   5.3566  157.211   10.742  ?   156.696   14.362  157.865   16.183  150.594   7.1104  150.559   8.0135 0.3570557E-01 10.71325     ? 
1 1 1    1   23   40 o   67.452   6.8043   32.145   6.1101  ?    32.239   9.2121   32.070   8.1645   67.328   10.201   67.577   9.0076 -0.2490768 13.60867     ? 
1 1 1    1   23   41 o   64.630   7.0958   29.306   6.0765  ?    34.977   9.5285   25.418   7.8888   69.710   10.191   59.550   9.8766 10.16002 14.19152     ? 
1 1 1    1   23   42 o  111.505   5.8140   87.096   8.6703  ?    80.593   11.742   94.894   12.857  106.979   8.1829  116.031   8.2615 -9.051010 11.62805     ? 
1 1 1    1   23   43 o   25.171   7.4810   0.6088   4.5382  ?    4.5946   6.2032  -3.9809   6.6567   28.811   11.195   21.531   9.9267 7.280581 14.96193     ? 
1 1 1    1   23   44 o   47.276   8.3095   17.816   5.2495  ?    17.085   7.5436   18.503   7.3098   46.135   12.057   48.416   11.438 -2.280682 16.61893     ? 
1 1 1    1   23   45 o   64.584   7.5390   31.503   6.3497  ?    36.888   9.7030   27.469   8.3976   69.853   10.356   59.314   10.959 10.53913 15.07808     ? 
1 1 1    1   23   46 o   20.687   6.7482  -4.0026   4.3766  ?   -0.2412   6.5925  -6.9667   5.8523   23.660   10.481   17.715   8.5034 5.945560 13.49639     ? 
1 1 1    1   23   47 o   27.391   8.1977   2.2617   5.2663  ?   -1.5713   6.8691   7.7270   8.2024   22.607   10.295   32.176   12.761 -9.568819 16.39537     ? 
1 1 1    1   24    0 o  423.361   10.714  1207.40   60.754  270.000   0.0000   0.0000  1207.40   60.754  423.361   10.714  423.361   10.714 0.000000 0.000000  0.41 
1 1 1    1   24    1 o  319.800   5.7186  687.888   24.529  284.200  682.044   34.655  693.755   34.725  318.436   8.1137  321.164   8.0610 -2.728271 11.43725  0.92 
1 1 1    1   24    2 o  259.806   5.2020  456.257   17.911  272.300  436.509   27.200  471.376   23.800  254.762   7.9599  264.850   6.6995 -10.08835 10.40401  0.95 
1 1 1    1   24    3 o  518.185   6.2863  1804.46   43.246  165.600  1826.23   66.232  1788.29   57.098  520.778   9.4818  515.591   8.2564 5.186951 12.57268  0.89 
1 1 1    1   24    4 o  183.628   4.6827  226.663   11.526  174.500  217.191   16.279  236.184   16.322  179.773   6.7514  187.483   6.4908 -7.710312 9.365425  0.79 
1 1 1    1   24    5 o  307.574   5.2996  634.776   21.646  310.400  626.930   28.579  645.332   33.151  305.403   6.9766  309.745   7.9794 -4.342377 10.59920  0.90 
1 1 1    1   24    6 o  186.487   5.0759  234.269   12.575  ?   230.372   19.068  237.268   16.728  185.079   7.6813  187.895   6.6375 -2.816681 10.15174     ? 
1 1 1    1   24    7 o  573.300   7.5158  2220.06   54.362  ?   2226.73   66.499  2206.62   94.388  575.151   8.6200  571.449   12.314 3.701782 15.03166     ? 
1 1 1    1   24    8 o  150.069   5.9750  150.025   11.891  ?   161.767   18.513  141.778   15.514  154.985   8.9054  145.154   7.9685 9.830872 11.95004     ? 
1 1 1    1   24    9 o  588.640   7.1734  2337.06   56.633  ?   2301.27   79.645  2373.66   80.545  584.076   10.166  593.205   10.123 -9.129761 14.34673     ? 
1 1 1    1   24   10 o  345.773   8.1566  830.286   30.219  ?   845.754   33.951  771.303   66.296  354.579   7.1386  336.967   14.668 17.61279 16.31310     ? 
1 1 1    1   24   11 o  385.926   6.0365  1003.58   31.225  ?   1052.71   44.343  955.261   43.976  395.332   8.3625  376.520   8.7077 18.81186 12.07297     ? 
1 1 1    1   24   12 o  246.273   5.8233  408.280   18.134  ?   407.749   22.205  409.344   31.421  246.213   6.7238  246.333   9.5097 -0.1201019 11.64669     ? 
1 1 1    1   24   13 o   59.554   7.5284   24.005   5.6904  ?    22.914   7.1420   25.903   9.4164   58.288   9.1352   60.821   11.969 -2.533184 15.05683     ? 
1 1 1    1   24   14 o  164.311   5.0972  182.502   11.103  ?   176.373   16.892  187.163   14.731  161.822   7.7827  166.800   6.5845 -4.977722 10.19443     ? 
1 1 1    1   24   15 o  199.533   5.7046  263.985   14.410  ?   281.395   25.269  255.594   17.542  204.177   9.2270  194.888   6.7108 9.289398 11.40929     ? 
1 1 1    1   24   16 o  129.836   5.2173  112.856   8.9903  ?   118.366   13.888  108.881   11.795  132.510   7.8139  127.161   6.9155 5.349335 10.43462     ? 
1 1 1    1   24   17 o  215.890   5.7969  313.350   15.827  ?   318.096   27.494  310.997   19.356  216.887   9.4509  214.893   6.7154 1.994919 11.59383     ? 
1 1 1    1   24   18 o  299.404   5.3163  603.422   21.122  ?   611.740   32.420  597.287   27.841  301.079   8.0279  297.729   6.9717 3.350067 10.63262     ? 
1 1 1    1   24   19 o  316.623   5.4002  676.485   22.683  ?   675.694   34.723  677.074   29.960  316.320   8.1839  316.925   7.0479 -0.6050110 10.80046     ? 
1 1 1    1   24   20 o  147.998   4.7580  147.723   9.4407  ?   152.089   13.303  143.294   13.400  150.216   6.6025  145.780   6.8530 4.436386 9.516091     ? 
1 1 1    1   24   21 o  258.187   5.2431  451.526   17.933  ?   459.792   23.703  440.461   27.425  261.104   6.7680  255.271   8.0097 5.833740 10.48627     ? 
1 1 1    1   24   22 f  142.807   5.2126  136.167   9.8838  ?   127.427   12.931  148.448   15.329  137.406   7.0161  148.209   7.7109 -10.80359 10.42515     ? 
1 1 1    1   24   23 o  238.741   4.7874  384.808   15.324  ?   399.363   21.747  370.456   21.595  243.249   6.6654  234.233   6.8737 9.016235 9.574747     ? 
1 1 1    1   24   24 o  355.165   5.5363  855.060   26.116  ?   860.937   34.670  847.352   39.707  356.822   7.2439  353.508   8.3741 3.313507 11.07253     ? 
1 1 1    1   24   25 o  425.992   5.4520  1229.39   31.152  ?   1232.47   44.089  1226.31   44.021  426.529   7.7065  425.456   7.7140 1.072998 10.90394     ? 
1 1 1    1   24   26 o  158.698   5.9098  174.770   11.868  ?   159.819   19.998  182.898   14.745  152.966   9.7471  164.430   6.6855 -11.46326 11.81957     ? 
1 1 1    1   24   27 o   82.731   5.7549   45.689   6.3267  ?    54.446   9.7262   39.266   8.3297   89.481   8.1038   75.981   8.1734 13.50021 11.50986     ? 
1 1 1    1   24   28 o   99.600   5.5921   67.435   7.4147  ?    66.984   9.8859   68.016   11.210   99.305   7.4220   99.896   8.3667 -0.5910263 11.18425     ? 
1 1 1    1   24   29 o   95.410   5.6561   62.654   7.1381  ?    66.481   9.5308   57.766   10.772   98.909   7.1841   91.910   8.7382 6.998886 11.31223     ? 
1 1 1    1   24   30 o  138.351   4.8726  129.993   9.0416  ?   131.768   12.840  128.248   12.734  139.292   6.8724  137.410   6.9092 1.881943 9.745122     ? 
1 1 1    1   24   31 o  173.930   4.8584  205.827   11.333  ?   210.854   16.111  200.905   15.943  176.050   6.8229  171.811   6.9184 4.238281 9.716802     ? 
1 1 1    1   24   32 f  114.057   5.0834   88.586   7.7755  ?    86.383   10.953   90.824   11.040  112.613   7.2517  115.502   7.1258 -2.889465 10.16687     ? 
1 1 1    1   24   33 o   89.998   5.9598   55.125   7.1384  ?    52.011   9.4243   59.317   10.934   87.129   8.0642   92.867   8.7776 -5.737831 11.91965     ? 
1 1 1    1   24   34 o   38.559   8.0724   10.724   4.4890  ?    9.5443   6.5187   11.788   6.1909   36.840   11.722   40.278   11.102 -3.437336 16.14484     ? 
1 1 1    1   24   35 o  139.250   6.2380  136.260   10.912  ?   129.197   18.796  139.850   13.401  135.631   10.332  142.869   6.9933 -7.237289 12.47600     ? 
1 1 1    1   24   36 o   38.123   8.0437   10.635   5.0088  ?    2.1419   7.9831   16.150   6.4325   29.256   12.211   46.989   10.473 -17.73284 16.08743     ? 
1 1 1    1   24   37 o  106.043   5.4409   78.015   7.7376  ?    77.892   10.842   78.142   11.046  105.989   7.6263  106.096   7.7624 -0.1071854 10.88189     ? 
1 1 1    1   24   38 o   69.468   8.1614   35.216   7.2344  ?    34.923   9.2746   35.672   11.561   70.191   9.8512   68.745   13.015 1.445496 16.32272     ? 
1 1 1    1   24   39 o   92.525   5.7678   59.828   7.1511  ?    62.028   10.041   57.564   10.187   94.351   7.9343   90.700   8.3734 3.651505 11.53552     ? 
1 1 1    1   24   40 o  100.126   6.6371   69.520   8.6029  ?    79.551   14.519   64.092   10.680  104.898   10.319   95.354   8.3502 9.544350 13.27424     ? 
1 1 1    1   24   41 o   49.583   13.833   19.099   13.850  ?    12.234   20.962   24.418   18.451   45.911   19.509   53.255   19.616 -7.343571 27.66549     ? 
1 1 1    1   24   42 o  106.547   6.5023   80.295   8.9469  ?    75.461   11.110   89.214   15.092  103.008   8.0409  110.087   10.221 -7.078873 13.00463     ? 
1 1 1    1   24   43 o   81.296   6.6137   48.710   7.1446  ?    50.745   9.6353   46.223   10.649   83.746   8.5778   78.846   10.069 4.899895 13.22734     ? 
1 1 1    1   24   44 o   34.942   10.163   7.7498   7.5825  ?    9.6838   11.676   6.3395   9.9709   36.827   15.007   33.057   13.709 3.770290 20.32602     ? 
1 1 1    1   24   45 o   26.356   8.7714  -6.9838   7.8788  ?   -1.4257   12.035 -11.1519   10.422   29.527   13.515   23.185   11.185 6.342213 17.54290     ? 
1 1 1    1   24   46 o   39.621   8.3837   13.464   5.2067  ?    7.2232   7.3445   19.769   7.3825   31.007   12.144   48.234   11.562 -17.22666 16.76745     ? 
1 1 1    1   25    0 o  257.165   6.8028  446.544   23.383  ?   462.345   33.326  431.222   32.817  261.681   9.5234  252.648   9.7168 0.000000 0.000000     ? 
1 1 1    1   25    1 o  309.678   5.3289  646.770   21.888  ?   654.785   28.978  636.122   33.400  312.001   6.9244  307.355   8.1018 4.646881 10.65771     ? 
1 1 1    1   25    2 o  125.422   5.5443  105.888   9.3263  ?   103.988   13.113  107.834   13.267  124.281   7.8666  126.562   7.8150 -2.280754 11.08866     ? 
1 1 1    1   25    3 o  206.719   5.4134  287.603   15.002  ?   274.891   21.066  300.685   21.369  202.073   7.7722  211.365   7.5375 -9.291809 10.82681     ? 
1 1 1    1   25    4 o  294.329   6.2844  585.308   24.344  ?   576.486   38.161  591.361   31.611  292.308   9.7331  296.351   7.9526 -4.042877 12.56887     ? 
1 1 1    1   25    5 o  175.699   7.9566  223.267   14.447  ?   232.626   16.160  185.997   32.248  185.991   6.4776  165.406   14.535 20.58459 15.91328     ? 
1 1 1    1   25    6 o  450.705   9.0140  1386.47   47.370  ?   1357.25   93.506  1396.56   54.942  446.290   15.621  455.120   9.0002 -8.830078 18.02797     ? 
1 1 1    1   25    7 o  203.201   5.4594  278.001   14.879  ?   274.162   20.939  281.916   21.147  201.782   7.7364  204.619   7.7051 -2.836853 10.91880     ? 
1 1 1    1   25    8 o   76.154   10.174   59.103   8.1402  ?    70.931   9.0871   11.057   18.315  102.688   6.5975   49.621   19.248 53.06660 20.34733     ? 
1 1 1    1   25    9 o  288.822   4.8829  561.354   18.915  ?   568.099   26.768  554.627   26.733  290.560   6.8683  287.084   6.9426 3.476257 9.765901     ? 
1 1 1    1   25   10 o  307.914   5.3102  638.046   21.718  ?   635.161   28.749  641.881   33.147  307.192   6.9772  308.636   8.0070 -1.444397 10.62044     ? 
1 1 1    1   25   11 o  246.497   5.1106  406.644   16.756  ?   390.759   22.125  428.009   25.659  240.939   6.8462  252.055   7.5897 -11.11633 10.22124     ? 
1 1 1    1   25   12 o  213.901   5.8311  309.198   15.757  ?   306.981   27.278  310.309   19.303  213.113   9.5430  214.689   6.7034 -1.576431 11.66215     ? 
1 1 1    1   25   13 o   76.081   5.9894   39.059   6.0275  ?    39.190   9.3376   38.965   7.8920   76.149   9.1421   76.013   7.7406 0.1359940 11.97889     ? 
1 1 1    1   25   14 o  210.361   5.1175  298.931   14.259  ?   293.935   21.869  302.626   18.805  208.742   7.8109  211.980   6.6139 -3.238190 10.23497     ? 
1 1 1    1   25   15 o  282.355   5.9917  540.031   21.325  ?   533.992   37.036  543.026   26.083  280.822   9.8327  283.888   6.8500 -3.065491 11.98349     ? 
1 1 1    1   25   16 o  190.293   5.1250  244.986   12.912  ?   239.201   19.797  249.268   17.033  188.241   7.8407  192.344   6.6021 -4.102982 10.25008     ? 
1 1 1    1   25   17 o  209.894   5.1687  298.157   14.359  ?   291.827   22.051  302.817   18.920  207.843   7.9099  211.945   6.6555 -4.101868 10.33738     ? 
1 1 1    1   25   18 o  320.515   5.4047  692.903   22.987  ?   700.727   35.258  687.119   30.316  321.925   8.1654  319.105   7.0830 2.820129 10.80936     ? 
1 1 1    1   25   19 o   76.653   5.4822   39.712   5.6359  ?    40.154   7.9441   39.265   7.9969   77.087   7.6831   76.218   7.8224 0.8686752 10.96445     ? 
1 1 1    1   25   20 o  371.214   5.6343  933.319   27.726  ?   938.904   36.591  925.789   42.486  372.775   7.3182  369.653   8.5689 3.121094 11.26863     ? 
1 1 1    1   25   21 o  159.349   5.1805  171.996   10.928  ?   173.673   14.386  169.709   16.805  160.377   6.6876  158.321   7.9136 2.055420 10.36093     ? 
1 1 1    1   25   22 o  169.527   4.7288  194.139   10.752  ?   195.561   15.266  192.740   15.148  170.142   6.6893  168.912   6.6859 1.230789 9.457638     ? 
1 1 1    1   25   23 o  155.979   5.4326  164.905   11.364  ?   161.575   16.045  168.256   16.098  154.385   7.7485  157.573   7.6166 -3.187851 10.86516     ? 
1 1 1    1   25   24 o   56.676   6.7704   22.255   5.0407  ?    22.700   7.0794   21.797   7.1789   57.695   9.1481   55.657   9.9832 2.037708 13.54076     ? 
1 1 1    1   25   25 o  271.225   5.9127  499.950   20.418  ?   503.499   34.886  498.101   25.183  271.322   9.5859  271.128   6.9247 0.1941223 11.82547     ? 
1 1 1    1   25   26 o  112.517   5.8878   85.392   8.5822  ?    89.841   14.254   82.862   10.749  114.571   9.2755  110.464   7.2547 4.107513 11.77566     ? 
1 1 1    1   25   27 o  178.023   5.1361  215.167   12.157  ?   213.392   16.134  217.497   18.491  177.328   6.7835  178.718   7.7138 -1.390381 10.27219     ? 
1 1 1    1   25   28 o   43.677   7.6227   13.116   4.5503  ?    8.2996   6.0194   19.538   6.9508   34.956   11.279   52.397   10.257 -17.44075 15.24544     ? 
1 1 1    1   25   29 o   66.427   5.8370   30.221   5.1993  ?    29.523   7.3684   30.914   7.3375   65.643   8.3687   67.210   8.1393 -1.567368 11.67408     ? 
1 1 1    1   25   30 o   26.349   6.4682   1.4926   3.5399  ?    8.9966   5.0332  -5.8521   4.9795   35.600   10.083   17.098   8.1049 18.50271 12.93639     ? 
1 1 1    1   25   31 o   88.636   5.3579   53.686   6.3613  ?    50.372   8.9726   57.035   9.0201   85.837   7.7932   91.434   7.3550 -5.596283 10.71585     ? 
1 1 1    1   25   32 o  139.657   5.3140  132.229   9.8699  ?   123.211   12.981  144.585   15.195  134.193   7.2122  145.121   7.8062 -10.92798 10.62791     ? 
1 1 1    1   25   33 o  112.454   5.2060   86.838   7.8515  ?    85.366   11.100   88.311   11.107  111.479   7.4236  113.429   7.3006 -1.950394 10.41196     ? 
1 1 1    1   25   34 o   90.469   5.9148   56.137   7.1173  ?    60.667   10.937   52.809   9.3737   93.482   8.7226   87.456   7.9910 6.025665 11.82960     ? 
1 1 1    1   25   35 o   99.408   7.3709   74.465   8.7533  ?    59.549   15.511   81.435   10.603   90.207   12.820  108.610   7.2783 -18.40240 14.74190     ? 
1 1 1    1   25   36 o   22.614   6.9788  -0.5646   3.9981  ?   -0.0119   5.6889  -1.1040   5.6201   23.202   10.016   22.026   9.7208 1.176254 13.95760     ? 
1 1 1    1   25   37 o   78.051   7.2453   46.004   6.9006  ?    53.736   8.9342   34.570   10.864   88.062   7.5638   68.039   12.360 20.02367 14.49059     ? 
1 1 1    1   25   38 o  149.609   5.8052  157.159   11.646  ?   153.191   16.480  161.118   16.460  147.630   8.3224  151.589   8.0954 -3.958878 11.61030     ? 
1 1 1    1   25   39 o   43.953   8.4303   13.776   5.6421  ?    24.187   8.4214   5.2976   7.6001   56.536   11.497   31.370   12.333 25.16606 16.86068     ? 
1 1 1    1   25   40 o   59.359   7.7536   26.020   5.9719  ?    33.923   8.8458   19.403   8.0951   68.667   9.6043   50.051   12.175 18.61617 15.50719     ? 
1 1 1    1   25   41 o   31.693   8.3056   5.2168   5.3650  ?    12.242   7.3660  -2.7207   7.8298   39.257   12.457   24.129   10.989 15.12856 16.61111     ? 
1 1 1    1   25   42 f   34.813   8.5439   9.0505   4.9559  ?    11.517   7.0618   6.6566   6.9568   38.090   12.209   31.536   11.956 6.553715 17.08776     ? 
1 1 1    1   25   43 o   18.263   6.1267  -6.1540   4.0403  ?   -2.8239   5.9920  -8.9305   5.4713   20.603   9.4690   15.922   7.7772 4.680478 12.25345     ? 
1 1 1    1   25   44 o   97.660   5.8400   70.096   7.6487  ?    69.099   10.841   71.084   10.793   96.881   8.3430   98.439   8.1740 -1.558014 11.67990     ? 
1 1 1    1   25   45 o   38.280   8.2967   12.320   5.0906  ?    6.0558   7.0584   19.111   7.3488   29.430   11.783   47.129   11.684 -17.69876 16.59342     ? 
1 1 1    1   26    0 o  628.031   12.930  2686.28  108.688  ?   2616.94  152.706  2757.48  154.729  619.733   18.407  636.330   18.162 0.000000 0.000000     ? 
1 1 1    1   26    1 o  115.634   5.6444   90.439   8.6921  ?   103.643   12.367   77.547   12.219  124.043   7.4329  107.225   8.4964 16.81837 11.28875     ? 
1 1 1    1   26    2 o  541.064   6.8682  1978.18   49.844  ?   1979.28   70.472  1977.08   70.509  541.217   9.7078  540.911   9.7184 0.3059692 13.73637     ? 
1 1 1    1   26    3 o  260.781   5.5203  458.360   19.309  ?   458.766   27.263  457.951   27.351  260.899   7.7908  260.662   7.8229 0.2369995 11.04058     ? 
1 1 1    1   26    4 o  323.885   5.3864  705.831   23.158  ?   699.242   30.562  714.716   35.487  322.221   7.0715  325.548   8.1270 -3.327057 10.77287     ? 
1 1 1    1   26    5 o  155.570   5.0953  161.829   10.539  ?   154.416   13.882  171.913   16.192  151.432   6.8347  159.709   7.5588 -8.277084 10.19065     ? 
1 1 1    1   26    6 o  290.429   5.2711  568.294   20.332  ?   570.146   31.019  566.898   26.923  290.743   7.9542  290.115   6.9188 0.6288757 10.54221     ? 
1 1 1    1   26    7 o  327.952   5.4164  727.011   23.564  ?   737.800   31.235  712.758   35.900  330.922   7.0370  324.982   8.2360 5.939575 10.83284     ? 
1 1 1    1   26    8 f  333.662   6.1437  750.894   25.944  ?   748.672   31.790  755.325   44.893  333.317   7.1107  334.008   10.021 -0.6909790 12.28732     ? 
1 1 1    1   26    9 o  151.138   5.4616  154.135   11.068  ?   150.865   15.752  157.323   15.554  149.540   7.8532  152.736   7.5924 -3.196701 10.92326     ? 
1 1 1    1   26   10 o  153.457   6.1125  159.763   12.282  ?   155.996   19.496  162.242   15.814  151.823   9.5738  155.092   7.6022 -3.268875 12.22495     ? 
1 1 1    1   26   11 o  254.696   5.1778  437.055   17.510  ?   440.296   26.772  434.632   23.147  255.423   7.8143  253.969   6.7951 1.454147 10.35552     ? 
1 1 1    1   26   12 o  378.869   5.6246  969.946   28.273  ?   965.144   43.221  973.538   37.380  377.853   8.5280  379.884   7.3360 -2.030701 11.24919     ? 
1 1 1    1   26   13 o  205.975   4.7367  285.996   13.081  ?   296.961   18.611  275.291   18.390  209.891   6.6108  202.060   6.7854 7.830765 9.473331     ? 
1 1 1    1   26   14 o  223.123   5.1402  335.488   15.209  ?   339.612   23.393  332.469   20.017  224.205   7.7790  222.041   6.7211 2.163971 10.28036     ? 
1 1 1    1   26   15 o   87.326   6.9574   55.970   7.2684  ?    41.524   12.672   63.054   8.8732   77.972   12.116   96.680   6.8426 -18.70741 13.91480     ? 
1 1 1    1   26   16 o  133.512   6.1514  125.770   10.148  ?   106.975   17.511  135.273   12.452  125.403   10.411  141.622   6.5553 -16.21888 12.30284     ? 
1 1 1    1   26   17 o  278.367   4.8818  523.244   18.227  ?   519.463   25.789  527.018   25.764  277.354   6.9321  279.379   6.8754 -2.025238 9.763520     ? 
1 1 1    1   26   18 o  215.591   5.1662  314.832   14.752  ?   317.876   19.441  310.701   22.649  216.966   6.6803  214.217   7.8825 2.749771 10.33246     ? 
1 1 1    1   26   19 o  204.709   5.1717  283.985   14.033  ?   286.824   18.534  280.172   21.481  206.051   6.7060  203.367   7.8749 2.683670 10.34339     ? 
1 1 1    1   26   20 o  115.061   5.6723   89.662   8.7474  ?    85.870   12.100   93.813   12.661  112.517   8.0175  117.605   8.0261 -5.087334 11.34450     ? 
1 1 1    1   26   21 o   75.235   5.5250   38.442   5.5712  ?    39.922   7.8480   36.938   7.9101   76.717   7.6268   73.754   7.9960 2.963638 11.05003     ? 
1 1 1    1   26   22 o  140.709   5.1344  133.505   9.6350  ?   127.646   12.846  141.040   14.568  137.259   6.9775  144.159   7.5341 -6.900421 10.26883     ? 
1 1 1    1   26   23 o   89.590   5.5635   55.095   6.6099  ?    59.116   8.9267   50.214   9.8347   93.353   7.1291   85.826   8.5431 7.527199 11.12697     ? 
1 1 1    1   26   24 o  103.450   5.8165   70.946   7.8137  ?    81.021   13.102   65.385   9.7340  108.826   8.9762   98.073   7.3998 10.75336 11.63307     ? 
1 1 1    1   26   25 o   27.803   7.2702   2.6727   4.2262  ?   -5.3637   6.6361   8.1558   5.4814   21.198   9.8215   34.407   10.722 -13.20978 14.54044     ? 
1 1 1    1   26   26 o   37.957   7.3451   10.278   3.8504  ?    10.707   5.3666   9.8225   5.5276   38.709   10.195   37.205   10.577 1.503929 14.69019     ? 
1 1 1    1   26   27 o  110.159   5.5194   83.955   8.0085  ?    89.559   10.609   76.530   12.211  114.712   6.8949  105.605   8.6207 9.106224 11.03882     ? 
1 1 1    1   26   28 o   89.001   5.3593   54.040   6.3966  ?    55.145   9.0422   52.933   9.0502   89.928   7.4964   88.073   7.6610 1.854469 10.71857     ? 
1 1 1    1   26   29 o   21.561   6.5335  -0.6276   3.4640  ?   -2.9283   4.8152   1.8402   4.9871   18.867   8.6021   24.256   9.8360 -5.389206 13.06692     ? 
1 1 1    1   26   30 o  147.939   4.9005  149.501   9.7237  ?   151.518   13.773  147.496   13.730  148.948   6.8938  146.930   6.9668 2.018036 9.801100     ? 
1 1 1    1   26   31 o  119.961   5.4654   98.481   8.6888  ?    95.545   11.368  102.605   13.474  118.033   7.1807  121.889   8.2414 -3.856262 10.93088     ? 
1 1 1    1   26   32 o   40.244   7.5310   9.6616   4.7925  ?    1.1897   6.2430   21.818   7.4784   25.625   10.754   54.864   10.546 -29.23892 15.06201     ? 
1 1 1    1   26   33 o   93.390   5.9456   60.436   7.4026  ?    63.160   11.190   58.317   9.8714   95.101   8.7725   91.679   8.0276 3.422241 11.89111     ? 
1 1 1    1   26   34 o  107.823   6.6579   79.189   8.9712  ?    90.299   16.301   74.362   10.745  112.178   10.834  103.468   7.7422 8.710358 13.31590     ? 
1 1 1    1   26   35 o  150.133   5.4822  155.621   10.903  ?   161.372   16.913  151.533   14.262  152.135   8.2882  148.131   7.1781 4.003693 10.96445     ? 
1 1 1    1   26   36 o   86.420   6.7042   55.089   7.4112  ?    64.331   9.7662   42.542   11.380   96.173   7.5709   76.666   11.067 19.50722 13.40843     ? 
1 1 1    1   26   37 o   61.781   8.2128   28.632   6.4258  ?    28.997   8.1346   28.027   10.479   63.666   9.5258   59.896   13.381 3.770428 16.42569     ? 
1 1 1    1   26   38 o   37.339   11.410   2.3151   10.806  ?   -5.9371   15.107   10.958   15.461   32.352   14.929   42.326   17.260 -9.974289 22.82100     ? 
1 1 1    1   26   39 o   21.087   6.8000  -3.5079   4.1938  ?   -0.0358   6.6384  -5.8139   5.4100   24.449   10.684   17.725   8.4153 6.724171 13.60004     ? 
1 1 1    1   26   40 o   64.452   7.5215   31.193   6.3395  ?    27.796   8.4969   35.458   9.5210   60.006   10.961   68.897   10.303 -8.890739 15.04292     ? 
1 1 1    1   26   41 o   67.771   7.2771   34.296   6.3790  ?    43.103   9.7500   27.704   8.4348   76.063   9.5567   59.479   10.977 16.58381 14.55428     ? 
1 1 1    1   26   42 o   56.599   7.7081   25.200   5.7116  ?    28.850   8.0798   21.553   8.0752   61.873   9.7358   51.325   11.953 10.54815 15.41611     ? 
1 1 1    1   26   43 o   42.031   8.4952   15.498   5.2467  ?    10.840   7.8510   19.257   7.0529   35.752   12.850   48.309   11.116 -12.55690 16.99047     ? 
1 1 1    1   27    0 o   94.313   9.3711   60.744   10.691  ?    54.665   13.059   73.098   18.617   87.763   11.670  100.864   14.665 0.000000 0.000000     ? 
1 1 1    1   27    1 o  199.048   6.6173  268.062   17.663  ?   260.251   24.752  276.167   25.213  196.085   9.4111  202.012   9.3052 -5.927597 13.23463     ? 
1 1 1    1   27    2 o  143.523   8.1628  153.632   12.140  ?   163.034   13.675  118.674   26.369  155.564   6.5539  131.482   14.952 24.08241 16.32565     ? 
1 1 1    1   27    3 o  136.539   5.7937  123.682   10.064  ?   119.096   12.301  132.967   17.501  132.922   6.8993  140.157   9.3095 -7.235352 11.58734     ? 
1 1 1    1   27    4 f  285.752   6.0103  555.765   21.659  ?   563.466   26.564  540.488   37.414  289.119   6.8499  282.385   9.8779 6.733093 12.02055     ? 
1 1 1    1   27    5 f  266.091   5.2151  479.649   18.405  ?   491.458   24.452  464.211   27.957  270.015   6.7515  262.166   7.9503 7.849304 10.43027     ? 
1 1 1    1   27    6 o  254.440   7.3841  439.680   18.912  ?   439.709   20.768  439.541   45.768  255.515   6.0598  253.366   13.468 2.148651 14.76813     ? 
1 1 1    1   27    7 o  212.871   6.0818  306.210   17.022  ?   304.776   21.980  308.359   26.908  212.430   7.7140  213.312   9.4047 -0.8818359 12.16360     ? 
1 1 1    1   27    8 o  133.000   6.1985  119.973   10.804  ?   120.867   13.905  118.610   17.162  133.761   7.7500  132.239   9.6758 1.521530 12.39696     ? 
1 1 1    1   27    9 o  120.204   6.2329  101.731   9.3045  ?   109.468   11.465   86.805   15.924  127.407   6.7091  113.002   10.506 14.40521 12.46582     ? 
1 1 1    1   27   10 f   58.559   6.2474   23.319   4.8854  ?    21.233   6.9998   25.301   6.8216   55.963   9.3254   61.156   8.3161 -5.193718 12.49478     ? 
1 1 1    1   27   11 o  331.878   5.4432  743.399   23.970  ?   750.911   36.764  737.845   31.613  333.153   8.2273  330.602   7.1292 2.551636 10.88643     ? 
1 1 1    1   27   12 o  287.420   5.6585  559.009   21.809  ?   546.116   30.907  571.794   30.777  284.084   8.1113  290.756   7.8919 -6.671448 11.31702     ? 
1 1 1    1   27   13 o  147.438   5.1948  147.334   10.141  ?   144.320   15.556  149.562   13.373  146.026   7.9422  148.850   6.6983 -2.823669 10.38968     ? 
1 1 1    1   27   14 o  303.081   6.3782  622.226   25.379  ?   631.231   40.362  616.337   32.638  304.515   9.8819  301.647   8.0668 2.868469 12.75633     ? 
1 1 1    1   27   15 o   65.377   6.0452   29.287   5.2400  ?    24.687   7.5094   33.652   7.3153   60.255   9.2915   70.499   7.7362 -10.24402 12.09048     ? 
1 1 1    1   27   16 o  132.809   5.2934  120.690   9.2840  ?   110.958   14.086  128.166   12.345  127.897   8.2109  137.720   6.6830 -9.823639 10.58689     ? 
1 1 1    1   27   17 o   86.679   6.0792   51.068   7.0634  ?    50.919   9.8094   51.228   10.179   86.568   8.4482   86.790   8.7440 -0.2226257 12.15848     ? 
1 1 1    1   27   18 o  219.418   5.1927  324.792   15.126  ?   315.809   19.893  337.105   23.289  215.986   6.8666  222.850   7.7914 -6.864395 10.38543     ? 
1 1 1    1   27   19 o  151.415   4.7844  155.250   9.7166  ?   156.675   13.745  153.826   13.738  152.116   6.7365  150.714   6.7958 1.401718 9.568892     ? 
1 1 1    1   27   20 o  129.184   5.1262  112.634   8.8391  ?   107.472   11.827  119.166   13.304  125.899   7.0037  132.468   7.4874 -6.569794 10.25247     ? 
1 1 1    1   27   21 o   42.504   7.9079   12.412   5.0445  ?    4.5426   7.0364   20.734   7.2358   30.958   11.952   54.050   10.358 -23.09188 15.81586     ? 
1 1 1    1   27   22 o  158.692   4.7662  170.872   10.145  ?   171.543   14.376  170.207   14.318  159.002   6.7409  158.382   6.7401 0.6199188 9.532491     ? 
1 1 1    1   27   23 o   91.604   5.9147   55.236   7.0550  ?    66.036   11.811   49.245   8.7968   98.186   8.9684   85.021   7.7139 13.16512 11.82948     ? 
1 1 1    1   27   24 o  210.264   5.7272  299.567   15.408  ?   311.392   26.245  293.349   19.033  212.820   9.1942  207.707   6.8316 5.113602 11.45446     ? 
1 1 1    1   27   25 o   99.562   5.1395   67.668   6.8498  ?    72.302   9.6695   63.001   9.7048  103.048   6.9959   96.077   7.5309 6.970741 10.27894     ? 
1 1 1    1   27   26 o   31.907   7.8339   6.4601   4.0861  ?    6.4866   5.5156   6.4278   6.0832   31.671   10.815   32.144   11.337 -0.4726219 15.66785     ? 
1 1 1    1   27   27 o  141.808   4.8972  137.076   9.3130  ?   139.521   13.138  134.605   13.204  143.106   6.8444  140.510   7.0060 2.596405 9.794363     ? 
1 1 1    1   27   28 o  135.776   4.9461  126.025   9.0072  ?   124.317   12.661  127.776   12.817  134.843   7.0002  136.710   6.9896 -1.866745 9.892284     ? 
1 1 1    1   27   29 o   89.268   5.3955   54.799   6.4593  ?    54.064   9.0430   55.565   9.2297   88.664   7.6039   89.871   7.6567 -1.207253 10.79096     ? 
1 1 1    1   27   30 o   45.372   7.9966   15.715   4.9474  ?    19.312   6.4920   10.733   7.6407   51.818   9.6971   38.926   12.718 12.89175 15.99324     ? 
1 1 1    1   27   31 o   54.753   7.7850   21.720   5.4855  ?    19.179   7.2582   25.104   8.3767   51.018   10.935   58.488   11.083 -7.470154 15.56999     ? 
1 1 1    1   27   32 o  100.648   5.3954   70.324   7.2771  ?    67.017   10.293   73.629   10.290   98.199   7.8148  103.098   7.4410 -4.898979 10.79070     ? 
1 1 1    1   27   33 o   40.982   8.2651   12.748   5.1157  ?    6.3594   7.7896   17.593   6.7836   33.164   12.632   48.801   10.662 -15.63743 16.53012     ? 
1 1 1    1   27   34 o  172.055   5.4284  207.128   12.327  ?   197.336   18.926  214.341   16.245  167.898   8.4043  176.212   6.8730 -8.313904 10.85682     ? 
1 1 1    1   27   35 o   70.788   6.4076   35.517   6.0535  ?    40.528   8.7886   30.994   8.3502   75.701   8.6555   65.875   9.4504 9.826263 12.81515     ? 
1 1 1    1   27   36 o   30.946   9.4228   0.6170   7.4363  ?    6.1402   9.7545  -7.0472   11.491   34.351   13.817   27.541   12.816 6.810017 18.84563     ? 
1 1 1    1   27   37 o   34.789   8.4574   8.3874   5.1090  ?    3.2822   7.5681   12.662   6.9250   29.047   11.987   40.532   11.934 -11.48477 16.91477     ? 
1 1 1    1   27   38 o   62.025   8.3699   29.174   6.5641  ?    35.707   10.740   25.280   8.2932   67.061   12.397   56.990   11.249 10.07050 16.73982     ? 
1 1 1    1   27   39 o   72.970   6.9061   39.419   6.6828  ?    38.965   8.8147   40.032   10.248   73.003   9.0021   72.936   10.476 0.6718445E-01 13.81213     ? 
1 1 1    1   27   40 o   48.464   8.4579   19.271   5.4688  ?    17.798   7.5884   20.863   7.8883   46.402   12.076   50.526   11.846 -4.123970 16.91578     ? 
1 1 1    1   27   41 o   71.489   6.6762   38.572   6.3829  ?    36.488   9.1708   40.530   8.8894   69.245   9.8740   73.733   8.9885 -4.487984 13.35247     ? 
1 1 1    1   27   42 o   30.260   8.3005   6.0233   5.0274  ?    1.8504   6.8415   10.922   7.4124   25.110   10.911   35.410   12.511 -10.29931 16.60092     ? 
1 1 1    1   28    0 o   24.210   10.419   1.0464   6.1704  ?   -2.9817   7.5491   9.1541   10.710   17.223   11.566   31.198   17.332 0.000000 0.000000     ? 
1 1 1    1   28    1 o  110.694   5.8040   82.915   8.6172  ?    82.400   12.210   83.425   12.163  110.347   8.2497  111.041   8.1664 -0.6940765 11.60809     ? 
1 1 1    1   28    2 o  294.814   5.6771  587.854   22.447  ?   598.886   31.930  577.075   31.563  297.557   8.0003  292.071   8.0570 5.486176 11.35426     ? 
1 1 1    1   28    3 o   71.992   6.9873   34.556   6.3282  ?    37.131   11.248   33.363   7.6547   73.765   11.368   70.218   8.1274 3.547615 13.97455     ? 
1 1 1    1   28    4 o  367.131   6.6497  912.231   32.176  ?   900.419   41.678  929.658   50.624  364.594   8.5225  369.669   10.210 -5.075134 13.29935     ? 
1 1 1    1   28    5 f  159.312   5.5309  172.513   11.741  ?   150.506   16.658  194.237   16.550  149.075   8.3307  169.549   7.2776 -20.47437 11.06184     ? 
1 1 1    1   28    6 o  153.335   5.5159  159.352   11.322  ?   149.323   16.116  169.127   15.910  148.512   8.0903  158.158   7.4997 -9.646515 11.03172     ? 
1 1 1    1   28    7 o  309.666   5.3909  650.296   22.129  ?   637.685   33.805  659.753   29.273  306.818   8.2144  312.514   6.9835 -5.695618 10.78171     ? 
1 1 1    1   28    8 o  181.473   5.1317  221.599   12.358  ?   229.681   19.055  215.731   16.235  184.222   7.7115  178.725   6.7726 5.496902 10.26331     ? 
1 1 1    1   28    9 o  185.476   5.5041  232.920   13.693  ?   232.787   19.404  233.052   19.325  185.419   7.8023  185.533   7.7656 -0.1140289 11.00818     ? 
1 1 1    1   28   10 o   70.333   7.6769   33.867   7.2279  ?    31.728   10.284   35.955   10.161   68.085   11.261   72.582   10.437 -4.496742 15.35385     ? 
1 1 1    1   28   11 o  160.148   5.1493  172.682   10.952  ?   179.529   16.840  167.663   14.419  162.800   7.7120  157.497   6.8254 5.302551 10.29854     ? 
1 1 1    1   28   12 o  248.660   5.2022  417.105   17.177  ?   429.488   26.377  407.986   22.635  251.701   7.8131  245.618   6.8706 6.082458 10.40432     ? 
1 1 1    1   28   13 o  227.521   5.1490  350.986   15.561  ?   353.048   20.661  348.282   23.656  228.456   6.7426  226.586   7.7837 1.869934 10.29803     ? 
1 1 1    1   28   14 o  374.080   6.7341  953.437   33.067  ?   945.048   42.530  966.260   52.582  372.681   8.5081  375.479   10.441 -2.797638 13.46825     ? 
1 1 1    1   28   15 o  227.759   5.5520  352.238   16.952  ?   336.708   23.716  368.464   24.241  222.594   7.9433  232.925   7.7590 -10.33029 11.10394     ? 
1 1 1    1   28   16 o  103.769   5.6341   73.371   7.7532  ?    74.260   10.263   72.188   11.834  104.615   7.3138  102.923   8.5720 1.692352 11.26818     ? 
1 1 1    1   28   17 o  301.919   5.3759  618.384   21.541  ?   611.311   28.406  627.956   33.046  300.171   7.0553  303.667   8.1133 -3.496185 10.75189     ? 
1 1 1    1   28   18 o  163.330   5.7399  182.236   11.988  ?   180.624   20.210  183.111   14.891  162.362   9.2804  164.297   6.7572 -1.934631 11.47980     ? 
1 1 1    1   28   19 o  266.889   5.2371  484.819   18.573  ?   486.935   24.683  482.055   28.201  267.822   6.8710  265.956   7.9056 1.865906 10.47425     ? 
1 1 1    1   28   20 o   54.386   7.0482   20.461   4.9636  ?    14.783   6.6647   27.532   7.4381   45.342   11.058   63.430   8.7427 -18.08791 14.09646     ? 
1 1 1    1   28   21 o  147.654   4.8333  148.413   9.5503  ?   136.707   13.486  160.188   13.526  141.729   7.0943  153.579   6.5662 -11.85056 9.666683     ? 
1 1 1    1   28   22 o  191.748   5.9749  259.763   14.435  ?   227.667   24.183  277.527   17.991  181.462   9.9357  202.035   6.6392 -20.57269 11.94977     ? 
1 1 1    1   28   23 o  201.752   5.1707  277.053   13.868  ?   279.388   21.093  275.275   18.407  202.294   7.7736  201.209   6.8202 1.084442 10.34141     ? 
1 1 1    1   28   24 o  105.798   5.1035   76.302   7.2412  ?    74.925   10.241   77.678   10.240  104.827   7.2837  106.768   7.1506 -1.940392 10.20699     ? 
1 1 1    1   28   25 o  134.018   5.3773  124.557   9.5081  ?   133.984   12.685  112.471   14.363  140.175   6.7470  127.861   8.3750 12.31377 10.75469     ? 
1 1 1    1   28   26 o  165.815   5.1921  188.617   11.455  ?   188.858   15.279  188.309   17.310  166.172   6.8551  165.457   7.8000 0.7151184 10.38423     ? 
1 1 1    1   28   27 o   89.355   5.4222   55.012   6.4828  ?    59.397   9.1775   50.646   9.1587   93.003   7.3570   85.706   7.9670 7.296623 10.84433     ? 
1 1 1    1   28   28 o   58.037   7.1100   24.244   5.3460  ?    21.643   7.8750   26.467   7.2806   54.366   11.173   61.709   8.7963 -7.342136 14.21995     ? 
1 1 1    1   28   29 o   29.324   7.4586   3.9032   4.4278  ?    9.7637   5.7963  -4.3078   6.8610   36.618   10.952   22.030   10.128 14.58785 14.91719     ? 
1 1 1    1   28   30 f   41.745   7.3871   13.578   4.8551  ?    20.762   6.2346   2.5097   7.7389   54.469   8.5337   29.022   12.060 25.44751 14.77414     ? 
1 1 1    1   28   31 o   37.845   7.9017   10.449   4.4681  ?    14.066   6.2193   6.5912   6.4234   43.557   10.718   32.132   11.613 11.42556 15.80340     ? 
1 1 1    1   28   32 o   98.855   6.3462   68.798   8.4092  ?    72.097   11.976   65.589   11.811  101.275   8.8161   96.436   9.1308 4.839424 12.69236     ? 
1 1 1    1   28   33 o   61.727   7.7427   27.575   6.2294  ?    32.561   9.6182   23.972   8.1759   66.953   10.710   56.501   11.184 10.45144 15.48544     ? 
1 1 1    1   28   34 o   95.156   6.1952   63.643   7.8054  ?    67.740   12.185   60.792   10.165   97.385   9.3281   92.926   8.1553 4.458275 12.39038     ? 
1 1 1    1   28   35 o   43.773   8.9494   15.783   5.9238  ?    20.135   7.3797   7.8984   9.9332   51.559   11.006   35.987   14.115 15.57189 17.89884     ? 
1 1 1    1   28   36 o   78.409   6.7190   44.190   6.9776  ?    39.715   9.0374   50.796   10.979   73.851   9.1235   82.968   9.8661 -9.116386 13.43793     ? 
1 1 1    1   28   37 o   93.773   7.3305   65.776   9.1592  ?    66.292   13.747   65.364   12.282   93.531   10.958   94.016   9.7401 -0.4847717 14.66095     ? 
1 1 1    1   28   38 o   38.615   8.9078   12.445   5.5281  ?    15.506   7.2353   8.1520   8.5686   43.410   12.017   33.820   13.152 9.590733 17.81564     ? 
1 1 1    1   28   39 o   27.584   7.8240   1.9505   4.6996  ?   -3.1458   6.1104   9.3313   7.3535   20.589   9.4989   34.578   12.435 -13.98853 15.64810     ? 
1 1 1    1   28   40 o   53.372   8.0756   23.598   5.5999  ?    21.551   7.6374   25.978   8.2353   50.740   11.489   56.004   11.352 -5.264347 16.15125     ? 
1 1 1    1   29    0 o   29.648   10.075   4.3134   5.8823  ?    17.208   9.2218  -4.5322   7.6380   42.916   16.766   16.381   11.179 -0.000000 0.000000     ? 
1 1 1    1   29    1 o   44.724   8.6953   14.358   5.3997  ?    12.125   8.2224   16.051   7.1600   41.987   13.140   47.462   11.392 -5.474834 17.39056     ? 
1 1 1    1   29    2 o  363.999   5.9399  899.607   29.000  ?   906.362   41.046  892.875   40.979  365.377   8.3754  362.622   8.4252 2.754913 11.87983     ? 
1 1 1    1   29    3 o  109.901   5.2994   80.367   7.7403  ?    68.495   10.224   96.312   11.848  100.546   7.5809  119.256   7.4069 -18.70917 10.59871     ? 
1 1 1    1   29    4 o  141.980   5.1630  137.075   9.7323  ?   132.142   14.704  140.921   12.983  139.591   7.8533  144.370   6.7047 -4.778946 10.32603     ? 
1 1 1    1   29    5 o  114.295   4.9619   88.418   7.6063  ?    87.539   10.775   89.292   10.739  113.721   7.0638  114.868   6.9701 -1.146965 9.923738     ? 
1 1 1    1   29    6 o   81.323   5.4314   44.923   5.9130  ?    41.956   8.3941   47.845   8.3308   78.620   7.9601   84.026   7.3918 -5.405914 10.86286     ? 
1 1 1    1   29    7 o   52.812   8.0896   19.757   5.3456  ?    19.569   6.5965   20.116   9.1234   52.745   9.6809   52.879   12.963 -0.1344223 16.17913     ? 
1 1 1    1   29    8 o  374.269   5.2051  949.756   26.130  ?   952.977   36.966  946.539   36.940  374.909   7.3511  373.630   7.3711 1.279663 10.41015     ? 
1 1 1    1   29    9 o  184.055   4.7517  229.325   11.728  ?   223.570   16.529  235.162   16.645  181.714   6.7815  186.397   6.6576 -4.683487 9.503328     ? 
1 1 1    1   29   10 o  217.814   4.8941  319.154   13.844  ?   312.530   17.432  330.467   22.781  215.037   6.0436  220.591   7.6996 -5.553894 9.788199     ? 
1 1 1    1   29   11 o  169.934   4.7611  195.594   10.849  ?   189.895   15.284  201.383   15.403  167.420   6.8064  172.447   6.6593 -5.026901 9.522236     ? 
1 1 1    1   29   12 o  112.380   5.7759   86.191   8.6844  ?    89.926   12.045   82.148   12.532  114.994   7.8095  109.766   8.5120 5.228134 11.55177     ? 
1 1 1    1   29   13 o  150.202   5.3167  153.244   10.588  ?   152.452   13.941  154.324   16.275  149.897   6.9339  150.508   8.0617 -0.6116333 10.63343     ? 
1 1 1    1   29   14 o  149.762   6.2659  154.227   12.261  ?   157.204   15.755  149.656   19.524  151.954   7.7300  147.570   9.8637 4.384354 12.53178     ? 
1 1 1    1   29   15 o  122.628   5.6991  102.685   9.3591  ?   108.334   13.166   96.914   13.307  126.110   7.7834  119.145   8.3269 6.964767 11.39816     ? 
1 1 1    1   29   16 o  170.250   5.1330  198.172   11.606  ?   205.935   15.555  188.424   17.431  174.217   6.6567  166.283   7.8154 7.934631 10.26607     ? 
1 1 1    1   29   17 o  175.640   4.8237  210.056   11.281  ?   242.475   16.135  179.056   15.778  189.074   6.3622  162.205   7.2521 26.86931 9.647337     ? 
1 1 1    1   29   18 o  161.885   5.4784  179.018   11.889  ?   186.910   16.892  171.271   16.735  165.472   7.6110  158.298   7.8819 7.174347 10.95681     ? 
1 1 1    1   29   19 o  226.902   4.8139  350.251   14.651  ?   351.098   20.718  349.404   20.721  227.181   6.7990  226.624   6.8167 0.5571136 9.627800     ? 
1 1 1    1   29   20 o   66.834   5.8828   30.587   5.2706  ?    31.624   7.4354   29.539   7.4723   68.000   8.1521   65.668   8.4836 2.331963 11.76555     ? 
1 1 1    1   29   21 o   53.148   7.7297   20.307   5.2656  ?    18.780   8.5141   21.253   6.7008   50.706   12.579   55.590   8.9867 -4.884167 15.45945     ? 
1 1 1    1   29   22 o   61.274   6.4884   26.066   5.3035  ?    27.473   7.2704   24.466   7.7535   63.163   8.5816   59.385   9.7342 3.778324 12.97683     ? 
1 1 1    1   29   23 o  102.095   5.2608   71.495   7.2038  ?    71.383   10.225   71.605   10.151  102.006   7.4731  102.185   7.4064 -0.1787109 10.52154     ? 
1 1 1    1   29   24 o   98.001   5.8836   66.334   7.7308  ?    64.885   10.751   67.886   11.124   96.910   8.2711   99.091   8.3699 -2.180901 11.76717     ? 
1 1 1    1   29   25 o   85.812   5.4898   50.785   6.3066  ?    54.312   8.9182   47.257   8.9196   88.878   7.4811   82.747   8.0365 6.130188 10.97961     ? 
1 1 1    1   29   26 o   81.035   5.6503   45.680   6.0880  ?    52.584   8.6317   38.845   8.5880   87.349   7.3674   74.721   8.5688 12.62791 11.30056     ? 
1 1 1    1   29   27 o   96.795   5.7100   65.766   7.3350  ?    70.798   9.9558   59.793   10.848  101.187   7.3355   92.403   8.7526 8.784073 11.42007     ? 
1 1 1    1   29   28 o  224.273   5.3057  347.567   15.793  ?   341.042   20.805  356.440   24.261  222.291   6.9778  226.255   7.9944 -3.964172 10.61134     ? 
1 1 1    1   29   29 o   27.025   7.6476   2.1907   4.2517  ?   -0.4168   5.5282   5.9665   6.6524   22.514   9.7959   31.537   11.747 -9.022650 15.29529     ? 
1 1 1    1   29   30 o   91.979   5.5641   59.164   6.7817  ?    70.761   9.7370   48.240   9.4508  101.053   7.1838   82.905   8.4989 18.14772 11.12829     ? 
1 1 1    1   29   31 o  101.882   6.4123   73.794   8.7618  ?    73.863   12.313   73.723   12.471  101.973   9.0020  101.792   9.1342 0.1808014 12.82456     ? 
1 1 1    1   29   32 o   69.682   13.089   43.424   11.710  ?    39.072   23.381   44.882   13.529   63.531   22.239   75.832   13.810 -12.30156 26.17778     ? 
1 1 1    1   29   33 o   65.309   8.3801   32.499   7.0734  ?    24.971   9.9544   40.177   10.053   56.175   13.399   74.443   10.068 -18.26814 16.76012     ? 
1 1 1    1   29   34 o  116.832   5.8511   99.098   9.0146  ?   107.215   12.079   88.892   13.544  123.133   7.3137  110.532   9.1352 12.60083 11.70222     ? 
1 1 1    1   29   35 o  140.577   5.7093  139.284   10.650  ?   124.883   13.878  159.918   16.612  132.173   7.8281  148.981   8.3130 -16.80826 11.41866     ? 
1 1 1    1   29   36 o   39.924   9.3518   12.870   5.7206  ?    15.708   9.2144   11.090   7.2972   42.764   13.966   37.085   12.441 5.679420 18.70363     ? 
1 1 1    1   29   37 o  123.342   5.3489  109.719   8.8382  ?   115.423   12.489  103.996   12.509  126.803   7.3430  119.882   7.7795 6.921486 10.69773     ? 
1 1 1    1   29   38 f   29.006   8.1242   4.6983   4.7666  ?    1.5828   6.2742   8.9506   7.3301   24.491   10.546   33.520   12.361 -9.029219 16.24838     ? 
1 1 1    1   30    0 o   49.288   14.026   23.323   9.0576  ?    21.980   12.859   24.645   12.760   47.330   20.023   51.245   19.646 0.000000 0.000000     ? 
1 1 1    1   30    1 o  176.948   5.1334  213.786   12.044  ?   203.187   18.205  222.037   16.062  172.845   7.8525  181.051   6.6140 -8.206161 10.26672     ? 
1 1 1    1   30    2 o  113.560   5.6592   87.829   8.6066  ?    93.642   12.197   82.064   12.146  117.357   7.7487  109.763   8.2501 7.594048 11.31841     ? 
1 1 1    1   30    3 o   90.417   5.9616   57.948   6.9351  ?    42.931   10.366   70.116   9.3311   79.136   9.7656  101.698   6.8406 -22.56161 11.92311     ? 
1 1 1    1   30    4 o   72.515   6.2633   37.109   5.8836  ?    28.999   8.8487   43.536   7.8772   64.969   10.154   80.062   7.3354 -15.09330 12.52668     ? 
1 1 1    1   30    5 o  116.108   5.6680   91.828   8.8200  ?    96.604   12.536   87.147   12.411  119.135   7.8452  113.081   8.1828 6.053955 11.33601     ? 
1 1 1    1   30    6 o  183.431   5.0827  227.076   12.403  ?   239.597   18.985  217.754   16.382  187.697   7.5410  179.165   6.8169 8.532776 10.16547     ? 
1 1 1    1   30    7 o  266.236   5.2607  484.105   18.563  ?   467.335   28.239  496.865   24.633  261.850   8.0403  270.622   6.7863 -8.771851 10.52145     ? 
1 1 1    1   30    8 o   98.395   5.9467   66.167   7.8363  ?    70.348   11.088   61.995   11.077  101.559   8.1396   95.231   8.6716 6.327156 11.89332     ? 
1 1 1    1   30    9 f   65.198   6.4004   28.761   5.5631  ?    33.047   8.4116   25.429   7.4167   69.467   9.0277   60.929   9.0753 8.537209 12.80080     ? 
1 1 1    1   30   10 o  230.051   5.9094  362.331   17.199  ?   358.466   29.622  364.297   21.125  228.427   9.6681  231.675   6.7981 -3.248138 11.81884     ? 
1 1 1    1   30   11 o  258.257   5.9896  457.950   19.507  ?   462.236   23.909  449.417   33.735  260.918   6.8318  255.596   9.8400 5.322571 11.97915     ? 
1 1 1    1   30   12 o  298.367   5.3818  607.484   21.291  ?   612.436   28.141  600.854   32.560  300.162   6.9898  296.573   8.1852 3.588226 10.76357     ? 
1 1 1    1   30   13 o  118.779   5.3425   96.242   8.4422  ?    96.158   12.770   96.306   11.252  118.604   8.0273  118.952   7.0521 -0.3480225 10.68504     ? 
1 1 1    1   30   14 o  143.766   5.6041  141.910   10.756  ?   154.849   15.054  128.415   15.374  150.650   7.4501  136.883   8.3738 13.76717 11.20826     ? 
1 1 1    1   30   15 o  184.904   5.1113  232.116   12.581  ?   239.894   19.126  226.184   16.704  187.467   7.6064  182.341   6.8297 5.125549 10.22266     ? 
1 1 1    1   30   16 o  182.474   5.1796  227.670   12.560  ?   233.343   16.793  220.467   18.922  185.277   6.7573  179.671   7.8518 5.605667 10.35911     ? 
1 1 1    1   30   17 o  125.749   5.2840  107.546   8.8658  ?   104.826   11.881  110.963   13.318  124.053   7.1404  127.445   7.7908 -3.392288 10.56795     ? 
1 1 1    1   30   18 o  278.408   5.3158  530.420   19.666  ?   525.971   29.835  533.837   26.150  277.001   8.0302  279.814   6.9675 -2.812988 10.63157     ? 
1 1 1    1   30   19 o  188.294   5.2024  243.061   13.012  ?   239.947   19.745  245.452   17.300  186.948   7.8742  189.639   6.8013 -2.690964 10.40485     ? 
1 1 1    1   30   20 o  309.409   6.1128  659.958   24.077  ?   669.961   41.167  654.757   29.683  309.694   9.9104  309.124   7.1590 0.5700989 12.22566     ? 
1 1 1    1   30   21 o  210.078   4.8390  302.099   13.635  ?   299.721   19.247  304.495   19.319  209.239   6.8580  210.917   6.8287 -1.678116 9.677979     ? 
1 1 1    1   30   22 o   91.953   6.1329   58.902   7.5247  ?    63.789   10.462   53.666   10.831   96.111   8.1156   87.796   9.1972 8.314568 12.26586     ? 
1 1 1    1   30   23 o  119.284   5.9044   97.312   9.1467  ?    93.169   11.474  104.536   15.151  116.303   7.3551  122.266   9.2384 -5.963440 11.80871     ? 
1 1 1    1   30   24 o   22.177   6.7145  -0.2290   3.6517  ?   -2.6030   5.2107   2.0623   5.1192   19.869   9.0162   24.485   9.9522 -4.615469 13.42903     ? 
1 1 1    1   30   25 o   56.212   7.8610   23.008   5.6546  ?    20.889   7.3632   26.054   8.8283   53.223   10.686   59.201   11.532 -5.978020 15.72199     ? 
1 1 1    1   30   26 o   65.527   6.9070   29.982   6.0025  ?    27.767   7.8204   33.157   9.3644   62.788   9.2860   68.265   10.227 -5.476650 13.81398     ? 
1 1 1    1   30   27 o   53.437   9.3782   19.497   6.1379  ?    16.178   7.1702   28.597   11.874   46.444   11.557   60.430   14.773 -13.98521 18.75644     ? 
1 1 1    1   30   28 o   39.523   7.6817   11.773   4.9838  ?    19.437   6.5632   1.3348   7.6595   51.414   9.8762   27.632   11.768 23.78196 15.36338     ? 
1 1 1    1   30   29 f   23.654   7.0209  -0.1103   3.9828  ?   -4.0088   5.4716   4.2830   5.8085   19.205   8.9054   28.102   10.857 -8.896261 14.04179     ? 
1 1 1    1   30   30 o   51.720   8.6836   21.309   6.1361  ?    14.702   9.5859   25.896   7.9868   43.484   14.247   59.956   9.9316 -16.47146 17.36710     ? 
1 1 1    1   30   31 o   27.424   7.9978   2.6086   4.7129  ?    4.0805   7.2889   1.5512   6.1780   29.517   11.918   25.332   10.668 4.184614 15.99567     ? 
1 1 1    1   30   32 o   57.821   8.4459   27.615   6.3441  ?    18.811   9.7605   34.055   8.3480   47.284   14.228   68.359   9.1047 -21.07419 16.89175     ? 
1 1 1    1   30   33 o  127.341   5.6585  116.514   9.5856  ?   118.500   12.853  114.025   14.389  129.144   7.4200  125.539   8.5451 3.605354 11.31707     ? 
1 1 1    1   30   34 o   42.124   8.4211   12.519   5.6124  ?    3.7106   7.2768   25.452   8.8174   28.275   11.718   55.973   12.098 -27.69784 16.84211     ? 
1 1 1    1   30   35 o   81.846   11.195   66.989   9.5363  ?    46.919   20.629   72.444   10.754   63.879   20.899   99.813   8.0329 -35.93332 22.38967     ? 
1 1 1    1   30   36 o   30.599   9.0366   5.1949   6.3154  ?   -1.6736   11.562   8.1154   7.5394   28.486   13.115   32.713   12.436 -4.226753 18.07323     ? 
1 1 1    1   30   37 o   36.112   7.1938   7.6652   5.5477  ?  -12.0897   8.3761   23.103   7.4047   19.370   9.4952   52.854   10.809 -33.48348 14.38763     ? 
1 1 1    1   31    0 o   23.286   9.7502   3.5196   5.4716  ?    0.0988   7.6341   7.1332   7.8464   19.452   12.558   27.121   14.919 -0.000000 0.000000     ? 
1 1 1    1   31    1 o  150.790   5.1272  154.197   10.286  ?   150.652   13.635  158.877   15.669  148.911   6.8267  152.670   7.6517 -3.759109 10.25433     ? 
1 1 1    1   31    2 o   83.408   5.3622   47.411   5.9986  ?    48.105   8.5056   46.724   8.4612   84.022   7.5472   82.794   7.6192 1.227905 10.72440     ? 
1 1 1    1   31    3 o  360.064   5.1682  882.721   24.957  ?   865.926   35.187  899.722   35.404  356.582   7.3569  363.546   7.2605 -6.964050 10.33633     ? 
1 1 1    1   31    4 o  136.748   5.1663  126.678   9.4020  ?   122.115   12.447  132.741   14.348  134.003   6.9250  139.493   7.6685 -5.490356 10.33251     ? 
1 1 1    1   31    5 o  142.207   4.8243  137.562   9.1929  ?   145.212   13.053  130.034   12.949  146.177   6.6575  138.236   6.9838 7.941360 9.648588     ? 
1 1 1    1   31    6 o   83.238   5.4843   47.577   6.0499  ?    56.515   8.6267   38.926   8.4867   91.103   7.0597   75.373   8.3946 15.72976 10.96857     ? 
1 1 1    1   31    7 o   46.165   7.4026   15.353   4.4859  ?    13.677   6.3432   17.031   6.3449   43.529   10.891   48.800   10.029 -5.270702 14.80515     ? 
1 1 1    1   31    8 o   39.190   7.6583   11.341   4.2158  ?    13.396   5.3840   8.0853   6.7780   43.280   9.5323   35.100   11.989 8.179951 15.31659     ? 
1 1 1    1   31    9 o   64.197   6.1162   28.315   5.2508  ?    25.749   7.4026   30.913   7.4490   61.203   9.0175   67.191   8.2653 -5.988487 12.23237     ? 
1 1 1    1   31   10 o  124.506   4.9319  105.474   8.2361  ?   106.142   11.662  104.808   11.634  124.903   6.9610  124.108   6.9885 0.7944489 9.863826     ? 
1 1 1    1   31   11 o   39.786   7.7820   11.349   4.2961  ?    11.848   5.9999   10.823   6.1542   40.612   10.820   38.960   11.188 1.652931 15.56397     ? 
1 1 1    1   31   12 o  215.867   5.1945  316.331   14.883  ?   308.470   19.571  327.108   22.916  212.931   6.8526  218.803   7.8085 -5.872772 10.38899     ? 
1 1 1    1   31   13 o  106.945   5.1003   78.044   7.3140  ?    75.937   10.348   80.147   10.339  105.476   7.3146  108.413   7.1098 -2.936600 10.20067     ? 
1 1 1    1   31   14 o  191.758   6.0758  252.431   15.367  ?   257.488   24.110  248.972   19.942  192.931   9.3170  190.585   7.8010 2.346115 12.15161     ? 
1 1 1    1   31   15 o   33.753   8.1397   7.3816   4.4995  ?    9.7357   6.4080   5.0922   6.3193   37.108   11.598   30.398   11.424 6.709986 16.27931     ? 
1 1 1    1   31   16 o  137.295   5.2985  129.667   9.6500  ?   127.770   14.711  131.099   12.785  136.163   8.0551  138.427   6.8857 -2.263458 10.59706     ? 
1 1 1    1   31   17 o   86.207   5.6609   51.537   6.4972  ?    45.000   9.2603   57.875   9.1182   80.621   8.5635   91.793   7.4059 -11.17155 11.32172     ? 
1 1 1    1   31   18 o  121.315   6.9131  103.244   11.206  ?   109.696   15.556   96.285   16.156  125.533   9.2389  117.097   10.286 8.435806 13.82621     ? 
1 1 1    1   31   19 o  106.542   6.5160   78.932   9.2823  ?    82.057   13.780   76.336   12.559  108.346   9.4823  104.738   8.9399 3.608475 13.03207     ? 
1 1 1    1   31   20 o   98.092   5.8542   66.328   7.6097  ?    63.597   9.9347   70.206   11.837   95.889   7.7243  100.296   8.7990 -4.406693 11.70846     ? 
1 1 1    1   31   21 o   42.167   8.0548   13.464   4.8224  ?    17.188   6.5432   9.0368   7.1352   48.325   10.403   36.008   12.301 12.31705 16.10962     ? 
1 1 1    1   31   22 o  136.498   5.6884  129.786   10.414  ?   129.171   14.662  130.411   14.794  136.183   8.0271  136.813   8.0621 -0.6301575 11.37676     ? 
1 1 1    1   31   23 o  143.016   5.2486  140.838   10.023  ?   134.186   13.436  149.185   15.050  139.367   7.1875  146.665   7.6505 -7.297745 10.49711     ? 
1 1 1    1   31   24 f   97.004   5.5461   65.562   7.1824  ?    58.516   10.157   72.610   10.158   91.588   8.2678  102.420   7.3945 -10.83154 11.09213     ? 
1 1 1    1   31   25 o   33.694   6.6332   4.7755   4.3886  ?   -7.5112   6.1404   17.606   6.2747   18.477   8.8265   48.911   9.9041 -30.43427 13.26643     ? 
1 1 1    1   31   26 o   99.476   6.0054   69.004   7.9270  ?    64.291   10.350   75.691   12.329   95.662   8.0665  103.290   8.8988 -7.628036 12.01071     ? 
1 1 1    1   31   27 o   65.835   8.0002   31.885   6.8839  ?    28.013   9.2668   36.653   10.283   60.773   11.794   70.898   10.813 -10.12424 16.00047     ? 
1 1 1    1   31   28 o   84.681   5.8101   50.642   6.5819  ?    46.438   9.2806   54.896   9.3361   80.971   8.5452   88.391   7.8747 -7.420265 11.62026     ? 
1 1 1    1   31   29 o  105.407   7.0600   81.081   9.1410  ?    81.894   16.547   80.724   10.966  103.951   11.868  106.862   7.6509 -2.910774 14.11998     ? 
1 1 1    1   31   30 o   25.050   7.8619  -0.1511   5.0791  ?   -8.2151   10.318   2.4277   5.8349   24.709   11.700   25.391   10.505 -0.6817341 15.72381     ? 
1 1 1    1   31   31 o   33.716   9.2055   5.4153   5.5294  ?    14.358   10.425   1.9143   6.5225   41.626   14.823   25.806   10.920 15.81949 18.41108     ? 
1 1 1    1   31   32 o   41.931   8.1289   13.466   5.2741  ?    5.2003   7.1392   23.398   7.8255   29.614   11.852   54.249   11.128 -24.63461 16.25771     ? 
1 1 1    1   31   33 o   55.878   8.3255   24.080   6.1549  ?    16.944   7.9800   34.560   9.6703   44.867   12.692   66.889   10.778 -22.02235 16.65095     ? 
1 1 1    1   31   34 o   33.527   8.8732   7.5272   5.9302  ?    14.782   8.4241   0.4005   8.3496   40.861   13.354   26.193   11.687 14.66805 17.74636     ? 
1 1 1    1   31   35 o   67.809   7.0819   36.314   6.4104  ?    32.134   8.8758   40.872   9.2684   63.269   10.459   72.350   9.5509 -9.080547 14.16375     ? 
1 1 1    1   32    0 o  440.416   9.7211  1354.02   53.975  ?   1307.66   92.375  1378.06   66.510  432.203   15.984  448.629   11.068 0.000000 0.000000     ? 
1 1 1    1   32    1 o   65.798   7.0135   31.857   5.7076  ?    39.083   7.6236   22.641   8.6096   75.673   7.5110   55.923   11.847 19.74997 14.02694     ? 
1 1 1    1   32    2 o  345.235   5.5305  814.544   25.352  ?   816.404   38.690  813.144   33.560  345.115   8.3581  345.354   7.2449 -0.2385559 11.06107     ? 
1 1 1    1   32    3 o   84.674   6.0016   50.464   6.6278  ?    57.642   8.8652   41.368   9.9797   91.949   7.1881   77.399   9.6130 14.55022 12.00326     ? 
1 1 1    1   32    4 o  105.616   5.0662   76.116   7.1704  ?    72.459   10.141   79.772   10.140  103.035   7.3381  108.197   6.9869 -5.162079 10.13242     ? 
1 1 1    1   32    5 o   54.013   6.8175   20.523   4.8238  ?    18.912   6.8293   22.126   6.8147   51.356   10.273   56.670   8.9654 -5.314125 13.63500     ? 
1 1 1    1   32    6 o   70.540   6.3274   34.615   5.9066  ?    36.614   7.8922   32.070   8.9055   73.059   8.0538   68.020   9.7611 5.039131 12.65471     ? 
1 1 1    1   32    7 o   87.218   5.3950   52.188   6.2934  ?    47.684   8.8922   56.708   8.9081   83.363   7.9527   91.073   7.2924 -7.710045 10.79000     ? 
1 1 1    1   32    8 o  108.612   5.1020   80.690   7.4322  ?    80.042   10.537   81.332   10.485  108.164   7.2630  109.060   7.1673 -0.8958359 10.20404     ? 
1 1 1    1   32    9 o   36.225   7.9877   7.3969   4.1985  ?    4.1276   5.0262   14.945   7.6369   27.355   10.206   45.095   12.290 -17.73986 15.97549     ? 
1 1 1    1   32   10 o  107.517   5.4960   79.179   7.8549  ?    81.794   12.013   77.227   10.381  108.903   8.2243  106.132   7.2927 2.770882 10.99195     ? 
1 1 1    1   32   11 o  166.135   4.8402  188.871   10.785  ?   187.865   15.206  189.890   15.300  165.691   6.8422  166.579   6.8478 -0.8879547 9.680318     ? 
1 1 1    1   32   12 o  125.475   5.2098  108.222   8.4310  ?   108.512   10.581  107.719   13.953  126.115   6.2552  124.834   8.3331 1.280884 10.41958     ? 
1 1 1    1   32   13 o  109.810   5.5065   82.921   8.0543  ?    82.007   10.753   84.088   12.156  109.284   7.3360  110.336   8.2140 -1.051926 11.01308     ? 
1 1 1    1   32   14 o   80.925   6.3480   45.553   6.8871  ?    44.242   9.7769   46.845   9.7031   79.714   9.1440   82.135   8.8077 -2.420059 12.69602     ? 
1 1 1    1   32   15 o   29.735   7.3837   4.5770   4.1888  ?   -1.9574   6.2965   9.7649   5.6104   22.762   10.153   36.708   10.723 -13.94631 14.76741     ? 
1 1 1    1   32   16 o   46.127   8.2385   15.703   5.0754  ?    17.517   7.6610   14.284   6.7757   48.411   11.886   43.842   11.412 4.568909 16.47704     ? 
1 1 1    1   32   17 o  136.496   6.0600  131.669   10.528  ?   125.209   17.670  135.225   13.108  132.940   9.9097  140.053   6.9779 -7.112762 12.11999     ? 
1 1 1    1   32   18 o   77.022   6.7485   41.588   6.7874  ?    43.538   11.013   40.393   8.6191   78.039   10.521   76.006   8.4546 2.033150 13.49700     ? 
1 1 1    1   32   19 o  138.356   5.3287  132.663   9.8132  ?   132.366   13.098  133.042   14.816  138.460   7.0527  138.252   7.9898 0.2079163 10.65732     ? 
1 1 1    1   32   20 o  178.409   5.3099  221.069   12.564  ?   225.296   16.681  215.527   19.102  180.839   6.8770  175.979   8.0925 4.859512 10.61986     ? 
1 1 1    1   32   21 o   99.631   5.9470   68.751   7.8978  ?    63.733   10.480   75.345   12.015   95.577   8.1752  103.685   8.6392 -8.108185 11.89410     ? 
1 1 1    1   32   22 o  102.186   5.4467   73.093   7.4371  ?    66.890   10.609   79.086   10.428   97.701   8.0957  106.670   7.2887 -8.968788 10.89336     ? 
1 1 1    1   32   23 o   97.368   11.314   80.706   9.9196  ?    67.155   24.440   83.378   10.854   85.407   21.383  109.329   7.4015 -23.92226 22.62788     ? 
1 1 1    1   32   24 o  124.557   7.0026  113.016   10.639  ?   107.802   19.223  115.318   12.774  120.590   11.884  128.524   7.4098 -7.933838 14.00519     ? 
1 1 1    1   32   25 o  108.867   9.6464   90.851   13.502  ?    89.791   22.218   91.472   17.002  106.304   15.582  111.429   11.376 -5.125259 19.29284     ? 
1 1 1    1   32   26 o   75.648   8.2118   45.602   7.4286  ?    51.843   9.3582   34.969   12.215   85.498   8.1604   65.797   14.253 19.70100 16.42360     ? 
1 1 1    1   32   27 o  127.606   5.8498  117.041   9.8574  ?   116.946   15.291  117.109   12.894  126.788   8.9913  128.425   7.4856 -1.637428 11.69950     ? 
1 1 1    1   32   28 o   80.248   6.6759   47.895   7.0004  ?    44.001   10.878   50.648   9.1460   76.515   10.599   83.980   8.1195 -7.464966 13.35174     ? 
1 1 1    1   32   29 o  134.523   5.2812  129.407   9.5257  ?   125.938   13.494  132.852   13.448  132.592   7.5877  136.454   7.3479 -3.862259 10.56242     ? 
1 1 1    1   32   30 o   58.441   8.4092   28.107   6.3599  ?    24.019   9.8076   31.075   8.3547   52.676   13.738   64.206   9.7012 -11.53091 16.81830     ? 
1 1 1    1   32   31 f   32.796   8.1745   7.4490   5.1455  ?   -0.5171   7.8712   13.394   6.7995   25.261   11.304   40.332   11.812 -15.07112 16.34908     ? 
1 1 1    1   32   32 o   56.047   8.8182   31.345   6.8978  ?    40.252   8.4974   14.135   11.812   73.103   8.6661   38.991   15.360 34.11174 17.63639     ? 
1 1 1    1   33    0 o   24.120   8.8212   1.4084   4.8733  ?    12.137   7.1870  -7.7225   6.6304   35.044   14.982   13.196   9.3158 0.000000 0.000000     ? 
1 1 1    1   33    1 o  213.896   4.8276  313.157   13.850  ?   313.917   19.604  312.399   19.571  214.157   6.8246  213.635   6.8299 0.5219879 9.655214     ? 
1 1 1    1   33    2 o  159.149   4.8510  173.391   10.355  ?   175.371   14.698  171.439   14.591  160.057   6.8462  158.240   6.8745 1.817642 9.702002     ? 
1 1 1    1   33    3 o  156.073   5.2932  169.444   10.895  ?   153.843   16.511  181.475   14.500  149.227   8.2489  162.918   6.6355 -13.69109 10.58648     ? 
1 1 1    1   33    4 o  190.350   4.8198  248.055   12.302  ?   241.079   17.393  255.040   17.403  187.617   6.9114  193.083   6.7198 -5.465515 9.639684     ? 
1 1 1    1   33    5 o  112.439   5.1002   86.746   7.6912  ?    87.727   10.965   85.797   10.791  113.058   7.2306  111.820   7.1950 1.237671 10.20046     ? 
1 1 1    1   33    6 o   22.061   6.7407  -0.2583   3.6516  ?    0.0343   5.1067  -0.5645   5.2237   22.249   9.5457   21.874   9.5198 0.3753757 13.48133     ? 
1 1 1    1   33    7 o  142.858   4.9136  139.941   9.4144  ?   137.796   13.304  142.092   13.324  141.740   6.9977  143.977   6.8996 -2.237503 9.827106     ? 
1 1 1    1   33    8 o  143.884   5.2681  141.743   10.094  ?   149.081   15.368  136.176   13.385  146.963   7.7962  140.806   7.0874 6.157288 10.53619     ? 
1 1 1    1   33    9 o   90.642   5.9037   56.427   7.1223  ?    52.332   9.3916   61.970   10.927   86.920   8.0555   94.364   8.6328 -7.443642 11.80748     ? 
1 1 1    1   33   10 o  115.548   5.1817   92.128   8.0233  ?    97.127   11.396   87.215   11.297  118.731   7.1561  112.365   7.4959 6.366501 10.36334     ? 
1 1 1    1   33   11 o  158.232   5.3860  175.458   11.238  ?   187.970   14.963  159.264   17.023  165.319   6.7477  151.145   8.3967 14.17458 10.77199     ? 
1 1 1    1   33   12 o  109.741   6.0806   84.251   8.9502  ?    84.551   12.685   83.954   12.631  109.934   8.6025  109.548   8.5960 0.3855896 12.16113     ? 
1 1 1    1   33   13 f  133.975   5.3187  125.407   9.1835  ?   128.201   11.582  120.677   15.070  136.643   6.3196  131.307   8.5566 5.336273 10.63733     ? 
1 1 1    1   33   14 o  192.539   5.2944  258.408   13.493  ?   246.703   20.530  267.309   17.902  188.114   8.1365  196.963   6.7763 -8.849442 10.58871     ? 
1 1 1    1   33   15 o  179.247   6.2781  231.058   13.916  ?   209.125   24.291  241.773   16.978  171.095   10.585  187.398   6.7544 -16.30295 12.55626     ? 
1 1 1    1   33   16 o  160.075   8.8093  190.031   14.012  ?   181.564   33.333  191.848   15.442  153.298   16.211  166.852   6.9002 -13.55431 17.61852     ? 
1 1 1    1   33   17 o   42.607   8.6742   14.813   6.2486  ?   -1.7182   11.481   21.770   7.4483   30.844   13.738   54.370   10.594 -23.52658 17.34835     ? 
1 1 1    1   33   18 o  173.859   7.0128  209.459   16.354  ?    0.0000   0.0000  209.459   16.354  ?   ?   173.859   7.0128      ?      ?     ? 
1 1 1    1   33   19 o  129.565   5.4634  115.606   9.4142  ?   103.149   12.376  132.716   14.504  121.503   7.5937  137.627   7.8569 -16.12365 10.92682     ? 
1 1 1    1   33   20 o  135.420   5.4408  127.574   9.8392  ?   120.153   13.186  136.898   14.780  131.149   7.4957  139.691   7.8883 -8.541245 10.88167     ? 
1 1 1    1   33   21 o   76.129   23.240   97.488   48.126  ?   143.726   63.839   36.620   73.246   90.413   35.681   61.844   29.788 28.56934 46.48040     ? 
1 1 1    1   33   22 o   25.047   6.8624   0.4426   3.9946  ?    7.4901   5.4722  -7.5967   5.8447   32.372   10.772   17.722   8.5047 14.64938 13.72476     ? 
1 1 1    1   33   23 o   71.699   7.4097   37.861   7.1068  ?    37.797   9.7133   37.935   10.425   71.877   10.075   71.522   10.867 0.3543015 14.81935     ? 
1 1 1    1   33   24 o   34.666   7.8565   8.3619   5.0101  ?    15.517   6.5875  -1.4560   7.7164   44.512   11.078   24.821   11.144 19.69111 15.71292     ? 
1 1 1    1   33   25 o   22.586   7.0754  -1.4136   4.3754  ?   -4.7136   6.2302   1.7979   6.1460   19.987   9.3461   25.185   10.625 -5.198130 14.15084     ? 
1 1 1    1   33   26 o  143.760   5.8088  151.976   10.888  ?   134.401   16.811  164.676   14.291  135.039   9.2815  152.481   6.9873 -17.44200 11.61761     ? 
1 1 1    1   33   27 o   69.639   8.7811   39.111   7.9981  ?    34.362   10.912   44.624   11.757   64.101   13.133   75.178   11.660 -11.07648 17.56217     ? 
1 1 1    1   33   28 o   30.917   8.4808   5.3384   5.1902  ?    1.2961   6.8757   10.693   7.9135   25.401   10.988   36.432   12.921 -11.03099 16.96167     ? 
1 1 1    1   33   29 o   24.877   7.9148  -0.9073   5.6039  ?    1.3889   7.6395  -3.5819   8.2452   26.197   11.454   23.557   10.926 2.640060 15.82960     ? 
1 1 1    1   33   30 o   21.236   6.9894  -4.5838   4.9103  ?    0.5165   7.2461  -8.9145   6.6771   24.517   10.917   17.955   8.7303 6.561567 13.97877     ? 
1 1 1    1   34    0 o   75.641   10.274   44.844   8.9616  ?    56.410   12.809   33.756   12.542   88.103   11.359   63.180   17.122 0.000000 0.000000     ? 
1 1 1    1   34    1 o   77.143   5.9561   41.759   6.0925  ?    49.371   8.6980   34.428   8.5364   84.334   7.6894   69.952   9.0981 14.38223 11.91230     ? 
1 1 1    1   34    2 o   34.204   7.9443   8.1541   4.3003  ?    5.8249   6.1129   10.436   6.0506   30.754   11.296   37.655   11.173 -6.900864 15.88867     ? 
1 1 1    1   34    3 o   84.564   5.6317   49.751   6.3824  ?    52.567   9.1205   47.049   8.9345   86.963   7.8191   82.164   8.1071 4.798378 11.26337     ? 
1 1 1    1   34    4 o  109.376   5.6146   84.020   8.1366  ?    89.851   10.960   76.862   12.144  114.011   7.1673  104.741   8.6442 9.269493 11.22911     ? 
1 1 1    1   34    5 f   54.398   7.2032   21.397   5.1336  ?    24.222   7.3597   18.719   7.1644   58.580   9.3667   50.216   10.946 8.363598 14.40640     ? 
1 1 1    1   34    6 o  143.998   5.3413  143.482   10.223  ?   146.163   15.589  141.459   13.541  144.872   8.0224  143.124   7.0539 1.748245 10.68255     ? 
1 1 1    1   34    7 o   70.193   8.8267   39.447   7.5401  ?    26.716   12.145   47.430   9.6180   58.118   15.352   82.269   8.7162 -24.15044 17.65337     ? 
1 1 1    1   34    8 o  164.825   6.1428  189.173   12.688  ?   193.111   22.372  187.306   15.405  164.846   10.118  164.805   6.9688 0.4048157E-01 12.28569     ? 
1 1 1    1   34    9 o  131.443   8.8439  127.256   11.688  ?   123.949   27.555  127.981   12.907  126.688   16.216  136.197   7.0651 -9.508537 17.68786     ? 
1 1 1    1   34   10 o  209.439   5.8262  305.526   16.359  ?   313.648   23.590  298.001   22.705  212.066   8.2935  206.812   8.1850 5.254150 11.65232     ? 
1 1 1    1   34   11 o  101.229   5.5903   71.292   7.5904  ?    71.342   10.766   71.244   10.703  101.254   7.9273  101.204   7.8845 0.4975891E-01 11.18069     ? 
1 1 1    1   34   12 o  167.875   5.0106  195.129   11.277  ?   188.446   15.967  201.778   15.928  164.908   7.2189  170.842   6.9508 -5.934265 10.02129     ? 
1 1 1    1   34   13 o   95.252   6.6781   63.850   8.2497  ?    67.441   13.639   61.778   10.360   96.680   10.518   93.823   8.2320 2.857590 13.35623     ? 
1 1 1    1   34   14 o   93.343   7.6737   67.150   8.8194  ?    77.119   11.147   50.464   14.421  104.886   7.9235   81.799   13.144 23.08690 15.34734     ? 
1 1 1    1   34   15 o   88.067   6.8425   56.083   7.7742  ?    53.549   12.653   57.620   9.8532   85.612   11.019   90.523   8.1151 -4.910759 13.68497     ? 
1 1 1    1   34   16 o   19.845   6.3731  -3.0978   3.7715  ?   -5.7851   5.3067  -0.3551   5.3612   17.629   8.3596   22.062   9.6219 -4.432693 12.74618     ? 
1 1 1    1   34   17 o  167.533   5.4185  196.842   12.048  ?   198.782   15.992  194.295   18.322  169.030   7.0538  166.036   8.2269 2.993790 10.83692     ? 
1 1 1    1   34   18 o  113.074   6.6272   91.469   9.8705  ?    90.903   12.815   92.295   15.476  113.334   8.4302  112.813   10.228 0.5215759 13.25438     ? 
1 1 1    1   34   19 o  130.401   5.1536  119.379   9.0055  ?   122.917   12.606  115.692   12.869  132.527   7.0918  128.274   7.4797 4.253815 10.30729     ? 
1 1 1    1   34   20 o   40.911   8.8798   13.160   5.2835  ?    12.015   6.9114   14.771   8.1958   39.086   12.017   42.736   13.077 -3.650528 17.75968     ? 
1 1 1    1   34   21 o  123.782   6.7152  112.965   10.887  ?   114.042   14.061  111.353   17.203  125.781   8.3344  121.784   10.532 3.996445 13.43036     ? 
1 1 1    1   34   22 o   68.686   7.4038   34.633   6.5354  ?    26.846   8.5329   45.682   10.165   58.711   11.245   78.662   9.6339 -19.95155 14.80754     ? 
1 1 1    1   34   23 o  120.080   6.5598  106.877   9.9981  ?   107.593   12.385  105.537   16.941  122.568   7.5333  117.591   10.741 4.977097 13.11961     ? 
1 1 1    1   34   24 o  100.880   5.6665   74.010   7.6621  ?    70.885   10.809   77.167   10.863   98.580   8.1744  103.179   7.8496 -4.599495 11.33300     ? 
1 1 1    1   34   25 o   83.663   7.1258   55.092   7.5548  ?    43.493   11.800   63.149   9.8346   73.982   11.891   93.344   7.8549 -19.36231 14.25155     ? 
1 1 1    1   34   26 o   90.698   7.3895   62.811   8.4207  ?    66.963   14.773   60.814   10.248   90.715   12.142   90.681   8.4260 0.3399658E-01 14.77894     ? 
1 1 1    1   34   27 o   79.501   6.6933   48.701   7.1108  ?    43.556   9.6883   54.708   10.469   74.750   9.6630   84.251   9.2644 -9.501015 13.38667     ? 
1 1 1    1   35    0 o   31.437   17.913   10.274   11.815  ?    10.274   11.815   0.0000   0.0000   31.437   17.913   31.437   17.913 0.000000 0.000000     ? 
1 1 1    1   35    1 o   89.705   9.4696   60.693   10.020  ?    60.351   11.951   61.503   18.384   91.973   9.6874   87.438   16.274 4.535263 18.93923     ? 
1 1 1    1   35    2 o   77.322   7.5793   43.168   7.3215  ?    43.050   8.8995   43.417   12.879   78.213   8.4832   76.431   12.563 1.781593 15.15856     ? 
1 1 1    1   35    3 o   47.222   9.4010   16.058   5.9148  ?    13.242   7.1731   22.038   10.455   41.747   12.105   52.697   14.387 -10.94968 18.80202     ? 
1 1 1    1   35    4 o   54.104   7.8093   21.900   5.4749  ?    20.157   7.6266   23.754   7.8641   51.702   11.312   56.505   10.769 -4.802711 15.61865     ? 
1 1 1    1   35    5 o  119.200   5.2008   98.989   8.3137  ?    97.871   11.823  100.082   11.693  118.483   7.4392  119.917   7.2699 -1.433319 10.40164     ? 
1 1 1    1   35    6 o  115.724   5.7973   95.268   8.8163  ?    87.719   13.552  100.807   11.609  111.082   9.0958  120.366   7.1904 -9.283630 11.59462     ? 
1 1 1    1   35    7 o   89.046   6.2103   56.532   7.3024  ?    53.844   11.176   58.534   9.6463   86.718   9.6085   91.373   7.8708 -4.655342 12.42066     ? 
1 1 1    1   35    8 o  114.110   5.8128   92.190   8.7819  ?    87.950   13.332   95.440   11.672  111.291   8.9314  116.930   7.4420 -5.639412 11.62553     ? 
1 1 1    1   35    9 o   17.709   5.9369  -5.9688   3.7812  ?   -7.3373   5.2197  -4.4577   5.4849   16.508   7.9512   18.911   8.8184 -2.403509 11.87375     ? 
1 1 1    1   35   10 f   47.685   8.2306   17.495   5.3739  ?    23.333   7.6146   11.703   7.5851   55.992   10.525   39.378   12.656 16.61380 16.46114     ? 
1 1 1    1   35   11 o   77.106   7.4581   40.633   7.3443  ?    35.280   8.9000   52.058   13.003   70.212   9.4505   84.000   11.540 -13.78855 14.91621     ? 
1 1 1    1   35   12 f  116.425   6.4264   95.003   9.7238  ?   103.245   16.094   90.264   12.203  119.582   10.034  113.268   8.0323 6.314064 12.85275     ? 
1 1 1    1   35   13 o  105.407   7.5317   81.858   10.169  ?    83.722   12.773   78.631   16.804  108.457   8.7801  102.357   12.240 6.100121 15.06340     ? 
1 1 1    1   35   14 o   46.873   9.7604   18.367   6.5164  ?    20.356   7.8026   13.781   11.847   51.351   11.602   42.394   15.699 8.956158 19.52080     ? 
1 1 1    1   35   15 o   67.138   10.671   38.676   7.1234  ?    39.224   7.7067   35.458   18.666   74.337   7.7292   59.939   19.892 14.39785 21.34133     ? 
1 1 1    1   35   16 o   38.039   8.9848   11.205   5.3266  ?    9.9920   6.9653   12.913   8.2666   36.021   12.154   40.056   13.236 -4.034885 17.96957     ? 
1 1 1    1   35   17 o   75.824   6.7850   42.248   6.8610  ?    41.275   9.1898   43.473   10.313   75.174   9.1140   76.475   10.054 -1.300354 13.57009     ? 
1 1 1    1   35   18 o   47.266   8.3705   18.850   6.0130  ?    7.6732   9.3225   26.812   7.8686   34.351   13.610   60.181   9.7480 -25.82938 16.74090     ? 
1 1 1    1   35   19 o   70.060   8.3495   37.955   7.5004  ?    35.381   9.5633   42.070   12.090   68.360   10.430   71.759   13.041 -3.398163 16.69900     ? 
1 1 1    1   35   20 o  165.012   5.9023  199.386   13.041  ?   207.493   18.227  190.884   18.667  168.942   8.0439  161.083   8.6398 7.858978 11.80467     ? 
1 1 1    1   35   21 o   40.306   8.0248   12.219   5.6724  ?    23.836   7.8892  -0.2133   8.1616   54.693   11.133   25.919   11.561 28.77431 16.04950     ? 
1 1 1    1   35   22 o  145.207   5.5224  152.308   10.698  ?   159.777   16.115  146.422   14.305  147.927   8.1217  142.488   7.4851 5.439804 11.04485     ? 
1 1 1    1   35   23 o   36.791   9.1162   11.132   5.3762  ?    13.643   9.0228   9.7502   6.6943   39.134   13.806   34.448   11.909 4.685810 18.23235     ? 
1 1 1    1   35   24 o   68.794   8.9859   39.432   7.7807  ?    49.821   12.925   33.527   9.7444   74.904   13.354   62.683   12.027 12.22145 17.97176     ? 
1 1 1    1   36    0 o  106.784   7.9629   82.894   11.017  ?    79.543   16.200   85.778   15.027  104.182   12.007  109.386   10.462 0.000000 0.000000     ? 
1 1 1    1   36    1 o  100.103   5.5094   70.533   7.3808  ?    65.187   10.420   75.917   10.456   96.115   8.0824  104.090   7.4894 -7.974785 11.01890     ? 
1 1 1    1   36    2 o   38.978   8.8648   11.807   5.4133  ?    7.5523   8.9175   14.291   6.8120   34.834   13.454   43.121   11.547 -8.286339 17.72956     ? 
1 1 1    1   36    3 o   51.947   8.2848   21.351   5.9968  ?    11.352   8.7161   30.339   8.2635   38.982   13.582   64.912   9.4911 -25.92972 16.56952     ? 
1 1 1    1   36    4 o   51.276   9.2358   20.199   6.4646  ?    14.433   8.5553   27.872   9.8696   42.825   13.403   59.727   12.710 -16.90138 18.47162     ? 
1 1 1    1   36    5 o   92.908   7.3156   62.893   8.9846  ?    61.269   11.709   65.220   14.012   92.086   9.4796   93.731   11.145 -1.644768 14.63126     ? 
1 1 1    1   36    6 o   50.991   9.3077   20.376   6.1646  ?    19.299   7.5729   22.491   10.614   49.890   11.546   52.092   14.603 -2.202621 18.61548     ? 
1 1 1    1   36    7 o   85.929   6.5321   53.911   7.3672  ?    55.547   9.6060   51.575   11.480   88.265   8.1139   83.593   10.239 4.672104 13.06415     ? 
1 1 1    1   36    8 f   30.824   8.5020   4.8718   5.1448  ?    9.2979   7.9400   1.6686   6.7547   35.592   12.904   26.056   11.073 9.535810 17.00401     ? 
1 1 1    1   36    9 o   82.704   6.4172   49.785   7.0940  ?    50.634   10.503   49.073   9.6201   83.093   9.4234   82.315   8.7133 0.7788010 12.83441     ? 
1 1 1    1   36   10 o   24.774   7.7086  -1.4079   5.1395  ?    3.5292   7.4837  -5.8149   7.0706   28.677   11.884   20.871   9.8218 7.806543 15.41722     ? 
1 1 1    1   36   11 o   46.648   9.0261   17.313   5.7311  ?    15.149   7.3926   20.571   9.0730   43.393   12.195   49.903   13.310 -6.509327 18.05212     ? 
1 1 1    1   36   12 o   40.002   9.6092   10.960   6.5562  ?    3.9446   8.5102   21.204   10.283   30.189   12.605   49.815   14.508 -19.62583 19.21843     ? 
1 1 1    1   36   13 o   57.871   9.9808   28.126   7.5725  ?    27.433   9.7814   29.163   11.963   57.976   12.910   57.766   15.225 0.2101288 19.96168     ? 
1 1 1    1   36   14 o   26.318   7.9487  -0.9056   5.1796  ?   -6.3540   6.6806   7.3051   8.2011   19.730   9.3627   32.906   12.848 -13.17650 15.89746     ? 
1 1 1    1   36   15 o   41.770   9.5122   16.879   7.0631  ?    21.375   7.6408  -9.5248   18.517   51.617   11.346   31.923   15.271 19.69430 19.02442     ? 
1 1 1    1   36   16 o   40.288   8.8436   15.628   6.7902  ?    21.502   7.3366 -19.4599   17.930   52.056   10.859   28.519   13.961 23.53666 17.68723     ? 
1 1 1    1   36   17 o  204.550   5.5535  304.279   15.011  ?   310.532   19.788  295.804   23.037  208.469   7.0768  200.630   8.5605 7.838470 11.10693     ? 
1 1 1    1   36   18 o  112.109   6.4304   94.517   9.5637  ?   106.401   13.325   81.890   13.735  120.448   8.2477  103.770   9.8680 16.67871 12.86088     ? 
1 1 1    1   36   19 o   42.131   8.7730   15.727   5.4351  ?    18.297   7.1067   12.106   8.4358   46.895   11.408   37.367   13.331 9.527824 17.54593     ? 
1 1 1    1   36   20 o   71.390   7.3698   41.542   6.6407  ?    49.303   9.1140   32.758   9.6958   80.871   8.4022   61.908   12.110 18.96202 14.73952     ? 
1 1 1    1   37    0 o   61.867   14.933   38.680   10.450  ?    39.920   21.356   38.290   11.983   55.634   25.830   68.100   14.993 0.000000 0.000000     ? 
1 1 1    1   37    1 o  100.982   8.0959   78.397   10.943  ?    85.308   15.803   72.030   15.167  105.576   11.160   96.388   11.732 9.188225 16.19188     ? 
1 1 1    1   37    2 o  140.053   6.7185  142.489   12.470  ?   128.764   16.186  162.533   19.560  132.430   9.1123  147.675   9.8751 -15.24452 13.43699     ? 
1 1 1    1   37    3 o   48.066   9.3576   19.323   6.4075  ?    24.693   9.1072   14.058   9.0167   55.020   12.611   41.112   13.829 13.90750 18.71529     ? 
1 1 1    1   37    4 o   73.016   9.0517   42.952   8.5661  ?    43.021   13.032   42.899   11.366   71.548   14.081   74.483   11.377 -2.935081 18.10331     ? 
1 1 1    1   37    5 o   32.736   9.2576   6.7485   6.2134  ?    4.6625   9.0870   8.5801   8.5151   31.042   12.998   34.430   13.185 -3.387621 18.51511     ? 
1 1 1    1   37    6 o  108.317   7.3133   89.201   10.503  ?    89.276   16.034   89.145   13.900  107.335   11.137  109.299   9.4814 -1.964500 14.62663     ? 
1 1 1    1   37    7 o   55.420   9.7407   25.897   7.3492  ?    35.205   11.074   18.571   9.8245   64.960   13.161   45.879   14.364 19.08134 19.48134     ? 
1 1 1    1   37    8 o   59.285   8.4058   27.925   6.3719  ?    25.034   8.2577   32.180   10.017   55.877   11.404   62.693   12.352 -6.816032 16.81158     ? 
1 1 1    1   37    9 o   33.929   9.7746   7.8259   6.1191  ?    9.0829   6.5999   0.1297   16.331   34.060   11.821   33.797   15.570 0.2624207 19.54914     ? 
1 1 1    1   37   10 o   27.971   8.9794   1.4025   5.6036  ?    2.8619   5.9458 -10.1922   16.759   25.692   10.615   30.250   14.486 -4.557602 17.95885     ? 
1 1 1    1   37   11 o   48.581   9.3072   18.910   6.0879  ?    14.767   7.6146   26.251   10.135   41.983   12.552   55.178   13.745 -13.19512 18.61433     ? 
1 1 1    1   37   12 o   46.397   10.853   19.137   6.5682  ?    19.281   6.9556   17.951   19.959   49.139   10.844   43.654   18.803 5.485542 21.70565     ? 
1 1 1    1   37   13 o  102.115   7.2527   71.406   9.2973  ?    55.034   11.028  111.627   17.286   84.972   9.6762  119.258   10.806 -34.28611 14.50545     ? 
1 1 1    1   37   14 f   84.671   8.1623   60.521   8.1858  ?    66.206   10.194   50.199   13.736   94.526   8.0400   74.816   14.207 19.71037 16.32459     ? 
1 1 1    1   37   15 o   18.571   6.4314  -7.7499   4.5225  ?   -6.4034   5.1608 -12.2054   9.3878   16.332   7.8766   20.809   10.169 -4.477688 12.86283     ? 
1 1 1    1   38    0 o   36.669   9.1137   10.721   7.0287  ?  -11.2729   10.584   28.074   9.4012   16.158   11.475   57.180   14.162 0.000000 0.000000     ? 
1 1 1    1   38    1 o   50.283   8.8464   21.510   6.0236  ?    27.071   8.8361   16.683   8.2332   57.017   11.937   43.549   13.059 13.46823 17.69277     ? 
1 1 1    1   38    2 o   84.672   7.3404   55.957   8.2399  ?    46.383   11.392   66.464   11.933   76.152   11.153   93.191   9.5470 -17.03899 14.68077     ? 
1 1 1    1   38    3 o   69.619   7.3301   37.926   6.8201  ?    39.234   10.133   36.843   9.2215   70.343   10.740   68.895   9.9790 1.447586 14.66020     ? 
1 1 1    1   38    4 o   30.881   9.0098   6.0554   6.1193  ?    7.9691   8.0519   3.4389   9.4152   32.441   12.713   29.322   12.771 3.119207 18.01960     ? 
1 1 1    1   38    5 o   52.073   9.8231   24.475   7.0192  ?    19.857   9.3597   30.411   10.611   46.219   13.939   57.928   13.845 -11.70903 19.64614     ? 
1 1 1    1   38    6 o   33.117   9.6861   7.8712   6.2241  ?    7.8085   6.9963   8.1091   13.629   31.592   11.987   34.642   15.219 -3.049990 19.37222     ? 
1 1 1    1   38    7 o   29.113   9.0939   3.6939   5.9629  ?    4.1686   6.6072   1.6098   13.844   27.113   11.195   31.113   14.334 -3.999535 18.18784     ? 
1 1 1    1   38    8 o   47.708   11.001   23.596   7.8672  ?    23.795   9.0724   22.993   15.797   51.242   13.138   44.175   17.648 7.066845 22.00149     ? 
1 1 1    2    0    0 o  291.769   9.3873  574.531   36.564  360.000  574.471   51.707  574.592   51.710  291.753   13.276  291.784   13.275 -0.000000 0.000000  0.71 
1 1 1    2    0    1 o  722.594   11.949  3514.54  109.038  270.000  3525.34  133.670  3493.05  188.504  724.516   13.766  720.671   19.534 0.000000 0.000000  1.00 
1 1 1    2    0    2 o  637.901   9.0224  2733.29   77.127  180.000  2736.74  109.111  2729.85  109.037  638.304   12.756  637.498   12.763 -0.000000 0.000000  0.99 
1 1 1    2    0    3 o   52.697   6.8801   20.447   4.3631  270.000   21.691   6.1757   19.206   6.1651   54.693   9.2007   50.702   10.232 -0.000000 0.000000  0.71 
1 1 1    2    0    4 o  861.889   11.004  4990.66  127.104   0.0000  4895.52  178.601  5088.31  180.926  853.553   15.612  870.225   15.512 -0.000000 0.000000  1.00 
1 1 1    2    0    5 o  257.655   6.4963  447.061   22.386   90.000  444.621   31.647  449.505   31.669  256.946   9.2095  258.364   9.1647 0.000000 0.000000  0.99 
1 1 1    2    0    6 o  637.769   9.0344  2732.58   77.212   0.0000  2706.37  108.905  2759.08  109.486  634.687   12.804  640.851   12.749 -0.000000 0.000000  1.00 
1 1 1    2    0    7 o   86.508   6.1970   51.749   7.0153   90.000   49.608   9.9130   53.897   9.9293   84.600   8.9663   88.417   8.5566 -0.000000 0.000000  0.28 
1 1 1    2    0    8 o  718.762   9.7271  3470.23   93.699  360.000  3484.63  132.689  3455.90  132.331  720.252   13.746  717.272   13.766 0.000000 0.000000  1.00 
1 1 1    2    0    9 o  917.636   11.527  5656.21  141.772  270.000  5606.33  199.907  5706.68  201.090  913.559   16.326  921.712   16.277 0.000000 0.000000  1.00 
1 1 1    2    0   10 f  410.858   7.3749  1134.53   40.582  180.000  1142.61   57.482  1126.49   57.301  412.322   10.409  409.394   10.451 0.000000 0.000000  1.00 
1 1 1    2    0   11 o  126.564   6.2020  109.107   10.389  270.000  117.074   14.719  101.198   14.667  131.307   8.4371  121.822   9.0925 -0.000000 0.000000  0.19 
1 1 1    2    0   12 o  677.511   13.275  3083.26  120.532   0.0000   0.0000   0.0000  3083.26  120.532  677.511   13.275  677.511   13.275 0.000000 0.000000  0.98 
1 1 1    2    0   13 o  403.298   7.3271  1093.29   39.576  270.000  1101.57   56.009  1085.04   55.928  404.828   10.330  401.769   10.394 -0.000000 0.000000  0.96 
1 1 1    2    0   14 o  353.493   9.9476  840.296   47.081  360.000  840.296   47.081   0.0000   0.0000  353.493   9.9476  353.493   9.9476 0.000000 0.000000  0.65 
1 1 1    2    0   15 o  266.557   6.6013  478.449   23.536  270.000  480.255   33.292  476.644   33.278  267.064   9.3197  266.050   9.3518 0.000000 0.000000  0.85 
1 1 1    2    0   16 o  931.259   11.685  5830.85  145.847  180.000  5735.46  205.050  5928.51  207.488  923.539   16.565  938.979   16.486 -0.000000 0.000000  1.00 
1 1 1    2    0   17 o  188.587   6.3440  240.287   15.964  270.000  237.921   22.534  242.671   22.619  187.644   9.0005  189.530   8.9430 -0.000000 0.000000  0.70 
1 1 1    2    0   18 f  472.545   7.8276  1501.92   49.551   0.0000  1508.30   70.104  1495.55   70.047  473.552   11.051  471.538   11.089 -0.000000 0.000000  1.00 
1 1 1    2    0   19 o  188.926   6.3846  241.325   16.085   90.000  231.714   22.734  250.959   22.760  185.102   9.2086  192.749   8.8461 0.000000 0.000000  0.90 
1 1 1    2    0   20 o  576.329   8.6097  2234.39   66.482  360.000  2277.37   94.552  2192.36   93.497  581.825   12.128  570.833   12.224 0.000000 0.000000  1.00 
1 1 1    2    0   21 o  199.862   6.4287  269.868   17.151   90.000  267.465   24.317  272.246   24.194  198.961   9.1564  200.764   9.0262 0.000000 0.000000  0.83 
1 1 1    2    0   22 o  454.394   7.7205  1388.81   46.988  180.000  1360.24   66.094  1418.01   66.815  449.654   10.973  459.135   10.863 -0.000000 0.000000  1.00 
1 1 1    2    0   23 o  996.066   12.338  6683.13  164.720   90.000  6636.93  232.315  6729.84  233.589  992.598   17.462  999.534   17.435 -0.000000 0.000000  1.00 
1 1 1    2    0   24 o  233.345   6.5646  367.241   20.468  180.000  358.612   28.957  375.856   28.934  230.576   9.3986  236.113   9.1674 0.000000 0.000000  0.71 
1 1 1    2    0   25 o  131.485   7.9753  115.121   13.044   90.000  108.636   15.812  128.937   23.079  126.176   9.4654  136.794   12.839 -0.000000 0.000000  0.97 
1 1 1    2    0   26 o   26.781   10.111   5.8880   4.5471  180.000   4.3229   5.3632   9.8896   8.5755   21.872   12.224   31.691   16.108 -0.000000 0.000000  0.11 
1 1 1    2    0   27 o  293.321   8.5176  587.179   31.325   90.000  561.062   54.006  600.421   38.456  287.999   14.057  298.643   9.6229 -0.000000 0.000000  1.00 
1 1 1    2    0   28 f  359.043   8.7955  869.294   39.905   0.0000  866.670   68.714  870.628   49.017  358.352   14.348  359.734   10.177 -0.000000 0.000000  0.93 
1 1 1    2    0   29 o  137.623   6.6366  128.840   12.118   90.000  131.768   17.295  126.016   16.985  139.185   9.3611  136.061   9.4101 0.000000 0.000000  0.75 
1 1 1    2    0   30 o   87.946   7.5549   54.659   8.4196  360.000   61.277   11.709   47.574   12.115   94.139   9.4948   81.753   11.754 -0.000000 0.000000  0.19 
1 1 1    2    0   31 o  279.512   6.8520  526.303   25.618  270.000  522.903   36.086  529.757   36.375  278.599   9.6833  280.424   9.6970 -0.000000 0.000000  0.73 
1 1 1    2    0   32 o  675.039   9.4836  3065.43   85.782  180.000  3007.92  120.862  3123.80  121.772  668.640   13.489  681.437   13.334 0.000000 0.000000  1.00 
1 1 1    2    0   33 f  528.292   8.3373  1877.92   58.999  270.000  1827.83   83.139  1928.74   83.740  521.167   11.907  535.417   11.673 0.000000 0.000000  1.00 
1 1 1    2    0   34 o  234.752   6.8060  371.850   21.346  360.000  376.087   30.453  367.757   29.930  236.069   9.6543  233.435   9.5961 0.000000 0.000000  0.95 
1 1 1    2    0   35 o  187.436   6.7658  237.793   16.904  270.000  238.631   24.197  236.994   23.626  187.743   9.6675  187.129   9.4682 0.000000 0.000000  0.33 
1 1 1    2    0   36 o   57.008   17.624   30.368   13.396   0.0000   34.600   23.634   28.364   16.261   59.185   27.187   54.831   22.434 0.000000 0.000000  0.92 
1 1 1    2    0   37 f  263.886   6.9062  469.832   24.365   90.000  464.291   34.141  475.584   34.784  262.300   9.7344  265.473   9.7991 -0.000000 0.000000  0.55 
1 1 1    2    0   38 o  277.794   9.7871  520.848   36.364  ?    0.0000   0.0000  520.848   36.364  277.794   9.7871  277.794   9.7871 0.000000 0.000000     ? 
1 1 1    2    0   39 o  190.142   8.4554  245.571   20.203  ?   243.733   24.813  249.186   34.797  189.582   9.8182  190.703   13.769 0.000000 0.000000     ? 
1 1 1    2    0   40 f   34.466   12.431   11.840   7.2643  ?    9.9168   11.787   13.017   9.2242   32.677   18.173   36.255   16.968 -0.000000 0.000000     ? 
1 1 1    2    0   41 o   85.541   8.6355   52.213   9.0533  ?    64.150   13.256   41.777   12.394   95.828   10.650   75.255   13.597 0.000000 0.000000     ? 
1 1 1    2    0   42 o  116.058   7.3546   93.510   11.165  ?   101.087   15.497   85.332   16.100  121.318   9.6648  110.798   11.088 -0.000000 0.000000     ? 
1 1 1    2    0   43 o   23.683   9.9685   4.1092   5.5265  ?    4.5878   8.2591   3.7212   7.4367   24.534   14.526   22.832   13.656 0.000000 0.000000     ? 
1 1 1    2    0   44 o  115.927   7.4990   92.778   11.363  ?   106.679   16.608   80.543   15.581  124.430   10.104  107.424   11.084 0.000000 0.000000     ? 
1 1 1    2    0   45 o  174.177   7.0009  208.174   16.145  ?   228.700   22.630  186.896   23.041  183.242   9.2615  165.112   10.501 -0.000000 0.000000     ? 
1 1 1    2    0   46 f  109.330   7.7328   83.787   11.012  ?    87.240   15.160   79.929   16.024  112.044   10.287  106.617   11.548 -0.000000 0.000000     ? 
1 1 1    2    0   47 o   79.477   9.1220   46.043   8.8791  ?    52.677   13.129   40.450   12.054   85.436   12.171   73.519   13.591 0.000000 0.000000     ? 
1 1 1    2    0   48 f  138.995   7.2218  133.675   13.272  ?   135.005   18.292  132.197   19.286  139.878   9.8621  138.112   10.552 -0.000000 0.000000     ? 
1 1 1    2    0   49 o  115.392   10.854   99.923   13.752  ?   104.658   16.414   88.770   25.194  122.790   10.124  107.995   19.203 -0.000000 0.000000     ? 
1 1 1    2    0   50 o   83.543   13.422   62.910   11.418  ?    72.372   13.771   42.096   20.425  101.342   10.381   65.744   24.757 -0.000000 0.000000     ? 
1 1 1    2    0   51 o   30.583   12.269   8.8998   7.7958  ?    11.324   11.590   6.8964   10.535   33.128   18.165   28.038   16.497 -0.000000 0.000000     ? 
1 1 1    2    0   52 o   73.995   13.195   46.563   11.202  ?    41.178   17.104   50.608   14.824   67.026   21.556   80.963   15.225 -0.000000 0.000000     ? 
1 1 1    2    0   53 o   24.061   10.032   3.0107   6.4663  ?   -7.4968   10.485   9.4611   8.2148   18.179   12.579   29.942   15.630 0.000000 0.000000     ? 
1 1 1    2    0   54 o  112.727   8.4317   92.181   12.338  ?    87.431   17.853   96.524   17.071  109.393   12.602  116.062   11.206 0.000000 0.000000     ? 
1 1 1    2    0   55 o   6.9672   5.1220 -13.4479   3.0072  ?  -34.8161   7.4144  -9.2407   3.2899   6.9672   5.1220   6.9672   5.1220 0.000000 0.000000     ? 
1 1 1    2    0   56 o   25.348   11.062   5.0041   7.4351  ?    6.5835   9.9735   3.0284   11.155   26.428   15.811   24.267   15.476 0.000000 0.000000     ? 
1 1 1    2    0   57 o   32.670   12.235   12.337   7.5250  ?    15.611   10.140   8.3245   11.226   37.010   17.736   28.331   16.860 -0.000000 0.000000     ? 
1 1 1    2    0   58 o   20.578   9.4069  -0.0717   6.5776  ?    5.4690   8.5155  -8.2669   10.356   24.019   14.489   17.136   12.002 -0.000000 0.000000     ? 
1 1 1    2    0   59 o   75.682   11.982   50.927   10.471  ?    51.589   16.155   50.447   13.751   73.979   18.830   77.385   14.822 0.000000 0.000000     ? 
1 1 1    2    1    0 f  1092.49   13.167  8016.67  192.807  360.000  7953.52  271.896  8080.55  273.451  1088.16   18.641  1096.83   18.599 -0.000000 0.000000  1.00 
1 1 1    2    1    1 o  1178.75   9.9043  9324.63  156.577  116.000  9151.59  219.865  9502.71  223.035  1167.65   14.038  1189.85   13.975 -22.19373 19.80862  0.98 
1 1 1    2    1    2 o   63.122   4.4915   26.747   3.7640  245.700   26.865   4.9856   26.590   5.7399   63.285   5.8734   62.960   6.7970 0.3258705 8.983095  0.54 
1 1 1    2    1    3 o  880.763   8.5239  5211.23   99.677  302.800  5230.74  132.036  5185.38  151.991  882.749   11.151  878.778   12.895 3.970764 17.04788  0.97 
1 1 1    2    1    4 o  352.767   4.9167  834.899   23.264  253.500  840.862   32.932  828.959   32.867  354.024   6.9353  351.509   6.9711 2.515228 9.833326  0.94 
1 1 1    2    1    5 o  975.542   8.5181  6389.62  111.458  114.500  6387.66  157.601  6391.58  157.650  975.393   12.046  975.692   12.046 -0.2991333 17.03611  0.98 
1 1 1    2    1    6 o  729.442   6.9342  3570.59   67.843   61.100  3542.73   95.721  3598.70   96.170  726.583   9.8219  732.302   9.7910 -5.718384 13.86841  0.93 
1 1 1    2    1    7 o  929.260   8.2109  5795.59  102.341  236.100  5788.37  144.666  5802.83  144.798  928.680   11.614  929.840   11.610 -1.160034 16.42172  0.97 
1 1 1    2    1    8 o  1205.38   10.094  9754.41  163.196  221.800  9679.68  230.130  9830.02  231.464  1200.73   14.289  1210.02   14.261 -9.291260 20.18825  0.99 
1 1 1    2    1    9 o  1806.11   14.425 21922.21  349.445  137.700 22029.67  495.244 21815.66  493.143  1810.52   20.394  1801.70   20.406 8.817993 28.84991  0.99 
1 1 1    2    1   10 o  965.329   8.4544  6252.95  109.463   77.500  6329.94  155.469  6177.25  154.146  971.223   11.934  959.435   11.978 11.78766 16.90884  0.98 
1 1 1    2    1   11 o  772.874   7.7882  4007.57   79.903   43.300  4004.53  105.660  4011.63  122.118  772.561   10.197  773.188   11.775 -0.6271362 15.57645  0.97 
1 1 1    2    1   12 o  1430.52   15.113 13754.98  284.109   56.100 13756.43  366.783 13752.82  449.217  1430.93   19.110  1430.11   23.419 0.8251953 30.22642  0.99 
1 1 1    2    1   13 o  883.962   8.5592  5234.69  100.399  354.500  5312.33  154.161  5177.50  132.303  889.592   12.920  878.331   11.230 11.26068 17.11841  0.98 
1 1 1    2    1   14 o  753.869   9.1561  3808.03   90.696  215.100  3854.47  143.897  3777.43  116.822  757.588   14.161  750.149   11.611 7.438843 18.31224  0.97 
1 1 1    2    1   15 o  347.996   5.3293  811.925   24.623   73.300  808.001   32.548  817.177   37.653  347.026   6.9925  348.966   8.0443 -1.939819 10.65864  0.85 
1 1 1    2    1   16 f  754.572   7.1145  3823.23   72.003   36.800  3876.55  102.254  3770.78  101.407  759.793   10.034  749.351   10.089 10.44153 14.22907  0.98 
1 1 1    2    1   17 o  827.599   7.5766  4602.33   84.104  277.000  4589.55  118.838  4615.15  119.044  826.446   10.720  828.751   10.709 -2.304138 15.15313  0.98 
1 1 1    2    1   18 o  238.410   4.6075  381.539   14.734  183.600  384.659   20.850  378.427   20.823  239.385   6.4937  237.436   6.5383 1.948456 9.215054  0.85 
1 1 1    2    1   19 o  130.362   4.4012  114.090   7.6930  111.100  117.950   10.906  110.266   10.854  132.559   6.1336  128.165   6.3137 4.394028 8.802499  0.67 
1 1 1    2    1   20 o  781.821   7.3038  4110.17   76.591  182.100  4085.11  108.114  4135.41  108.518  779.426   10.341  784.215   10.317 -4.788635 14.60760  0.98 
1 1 1    2    1   21 o   93.550   4.5215   58.776   5.6670  326.600   62.394   8.0546   55.230   7.9747   96.404   6.2291   90.696   6.5555 5.707764 9.043029  0.57 
1 1 1    2    1   22 o  280.723   4.7311  529.040   17.814   52.000  527.993   25.198  530.085   25.188  280.445   6.6988  281.000   6.6828 -0.5556335 9.462165  0.94 
1 1 1    2    1   23 o  395.295   5.1828  1049.21   27.478   74.300  1033.07   38.757  1065.52   38.963  392.236   7.3668  398.354   7.2923 -6.117859 10.36565  0.94 
1 1 1    2    1   24 o  627.575   6.3803  2645.22   53.707   89.100  2628.41   75.836  2662.13   76.071  625.574   9.0379  629.576   9.0084 -4.002869 12.76069  0.98 
1 1 1    2    1   25 o  374.717   6.5905  944.642   32.456  209.000  951.501   41.985  934.456   51.165  376.462   8.3146  372.972   10.228 3.490784 13.18092  0.94 
1 1 1    2    1   26 o  191.214   4.9290  245.404   12.516  272.200  245.330   19.092  245.460   16.574  191.179   7.4455  191.250   6.4609 -0.7086182E-01 9.857970  0.84 
1 1 1    2    1   27 o  407.678   6.7721  1110.17   36.302  276.600  1146.14   57.735  1086.66   46.684  413.057   10.421  402.299   8.6516 10.75790 13.54425  0.64 
1 1 1    2    1   28 o  296.698   5.2373  591.955   20.614  207.600  598.516   27.292  583.239   31.454  298.635   6.8135  294.762   7.9558 3.873260 10.47464  0.76 
1 1 1    2    1   29 o  321.657   4.9354  694.441   21.293  345.800  696.473   30.103  692.407   30.123  322.129   6.9671  321.186   6.9922 0.9426575 9.870707  0.94 
1 1 1    2    1   30 o  165.063   4.6326  182.951   10.249  238.600  191.480   14.512  174.464   14.476  168.906   6.4056  161.221   6.6941 7.684906 9.265107  0.78 
1 1 1    2    1   31 o  349.220   5.0565  818.715   23.685  336.300  816.570   33.493  820.861   33.498  348.762   7.1599  349.678   7.1422 -0.9160767 10.11306  0.94 
1 1 1    2    1   32 o  714.409   6.9306  3429.59   66.405  305.800  3499.68   94.484  3361.17   93.348  721.628   9.7615  707.191   9.8411 14.43610 13.86126  0.99 
1 1 1    2    1   33 o  285.489   4.8682  547.295   18.641  225.400  544.690   26.384  549.892   26.342  284.809   6.9064  286.168   6.8629 -1.359070 9.736452  0.66 
1 1 1    2    1   34 o  176.344   4.7334  208.908   11.189   22.700  200.624   15.838  217.162   15.809  172.848   6.8312  179.840   6.5539 -6.992310 9.466762  0.82 
1 1 1    2    1   35 o  339.026   5.0583  772.163   23.000  354.400  757.409   32.443  787.069   32.611  335.766   7.2037  342.286   7.1030 -6.519379 10.11662  0.96 
1 1 1    2    1   36 o  370.156   6.5223  921.668   32.044  147.400  923.598   49.004  920.227   42.355  370.407   9.8635  369.904   8.5367 0.5027466 13.04465  0.89 
1 1 1    2    1   37 o  128.684   5.3045  110.083   9.0811  141.800  120.954   13.966  102.120   11.953  134.115   7.7637  123.254   7.2302 10.86124 10.60897  0.93 
1 1 1    2    1   38 o  351.203   6.7568  842.417   31.120  ?   891.093   40.698  773.883   48.291  363.796   8.3404  338.611   10.633 25.18542 13.51359     ? 
1 1 1    2    1   39 o  245.598   6.3306  408.947   20.377  ?   395.649   32.181  417.848   26.328  242.100   9.9100  249.096   7.8801 -6.996262 12.66116     ? 
1 1 1    2    1   40 o  289.905   5.7300  566.560   22.281  ?   562.284   31.484  570.851   31.536  288.805   8.1275  291.005   8.0794 -2.200470 11.46009     ? 
1 1 1    2    1   41 o  108.340   5.1099   79.117   7.4251  ?    78.002   10.490   80.236   10.512  107.573   7.2701  109.108   7.1827 -1.535828 10.21986     ? 
1 1 1    2    1   42 o   42.931   7.5929   13.061   4.4913  ?    8.5177   6.3874   17.504   6.3165   35.887   11.623   49.974   9.7735 -14.08692 15.18572     ? 
1 1 1    2    1   43 o  200.344   4.8005  270.804   12.899  ?   268.460   18.252  273.143   18.234  199.472   6.8217  201.216   6.7559 -1.743729 9.600935     ? 
1 1 1    2    1   44 o   51.378   7.1759   18.633   4.8197  ?    12.987   6.7939   24.352   6.8384   42.837   11.557   59.919   8.5087 -17.08232 14.35174     ? 
1 1 1    2    1   45 o   81.467   5.6866   45.033   6.2081  ?    47.744   8.8772   42.438   8.6851   83.884   7.8899   79.049   8.1913 4.834717 11.37314     ? 
1 1 1    2    1   46 o   94.861   5.4017   61.175   6.8662  ?    58.514   9.7559   63.786   9.6654   92.784   7.8392   96.938   7.4336 -4.154663 10.80331     ? 
1 1 1    2    1   47 o  103.614   5.2688   73.059   7.3175  ?    69.963   10.341   76.165   10.356  101.383   7.6049  105.844   7.2944 -4.460648 10.53765     ? 
1 1 1    2    1   48 o   30.275   6.4644   2.8763   3.9678  ?   -7.9011   5.6604   13.288   5.5636   17.474   8.3813   43.076   9.8443 -25.60196 12.92888     ? 
1 1 1    2    1   49 o   65.244   7.5756   29.948   6.4323  ?    34.656   9.2459   25.533   8.9543   70.894   9.7233   59.594   11.620 11.30067 15.15128     ? 
1 1 1    2    1   50 o  105.724   6.2120   77.284   8.7892  ?    71.389   12.419   83.200   12.441  101.562   9.1163  109.886   8.4409 -8.323608 12.42400     ? 
1 1 1    2    1   51 f   93.451   7.9023   62.565   9.4563  ?    58.949   15.605   64.663   11.888   90.498   12.856   96.404   9.1934 -5.905205 15.80457     ? 
1 1 1    2    1   52 o   55.874   8.4305   25.108   6.3169  ?    34.326   8.3114   12.501   9.7201   70.040   8.8472   41.709   14.353 28.33089 16.86107     ? 
1 1 1    2    1   53 o   55.796   7.9910   23.106   5.7750  ?    21.377   8.1416   24.857   8.1927   53.477   11.678   58.114   10.911 -4.636517 15.98196     ? 
1 1 1    2    1   54 o   39.028   8.4568   11.016   5.1718  ?    5.6088   7.3120   16.429   7.3161   31.557   12.184   46.499   11.731 -14.94170 16.91351     ? 
1 1 1    2    1   55 o   29.163   8.0754   3.7957   4.7603  ?    7.4749   6.8656   0.3895   6.6060   33.302   12.011   25.023   10.798 8.279539 16.15087     ? 
1 1 1    2    1   56 o   26.270   7.6782   0.7159   4.8318  ?    6.6363   6.7541  -5.4902   6.9151   31.643   11.826   20.898   9.7956 10.74533 15.35633     ? 
1 1 1    2    1   57 o   28.125   8.0926   3.5187   4.8463  ?    1.3319   6.6405   6.0108   7.0888   25.401   10.891   30.849   11.972 -5.448158 16.18515     ? 
1 1 1    2    1   58 o   32.226   8.4027   7.3441   4.9361  ?    4.2349   6.9699   10.473   6.9916   28.375   11.582   36.077   12.177 -7.701502 16.80545     ? 
1 1 1    2    1   59 o   20.831   6.9216  -4.4893   4.9535  ?   -6.0786   7.1366  -3.0119   6.8809   20.138   9.5911   21.523   9.9823 -1.384590 13.84324     ? 
1 1 1    2    2    0 o  401.627   8.8811  1081.21   44.990  180.000  1072.74   54.997  1098.35   78.221  399.480   10.280  403.773   14.485 0.000000 0.000000  1.00 
1 1 1    2    2    1 o  535.037   6.2465  1917.71   44.363   87.400  1942.64   68.005  1899.25   58.532  538.039   9.4232  532.036   8.2022 6.002197 12.49294  0.97 
1 1 1    2    2    2 o  1248.93   12.750 10493.01  201.399  212.000 10467.57  348.413 10505.77  246.811  1247.29   20.826  1250.58   14.714 -3.296631 25.49937  0.99 
1 1 1    2    2    3 o  1494.29   12.165 15009.58  243.812  252.100 15040.99  345.189 14978.30  344.416  1495.85   17.205  1492.73   17.202 3.119995 24.32912  0.99 
1 1 1    2    2    4 o  313.263   4.7554  658.379   19.978  349.500  674.345   28.325  642.576   28.181  317.043   6.6609  309.483   6.7888 7.560455 9.510786  0.88 
1 1 1    2    2    5 o  683.351   6.6448  3133.55   60.903   16.600  3098.97   85.879  3168.54   86.383  679.557   9.4219  687.145   9.3725 -7.588806 13.28964  0.95 
1 1 1    2    2    6 o  400.957   5.5291  1076.11   29.443   40.400  1061.43   38.874  1095.86   45.092  397.767   7.2864  404.148   8.3183 -6.380463 11.05825  0.90 
1 1 1    2    2    7 o  562.152   5.9536  2120.04   44.888  254.200  2154.44   63.718  2086.16   63.246  566.679   8.3831  557.625   8.4561 9.053650 11.90719  0.94 
1 1 1    2    2    8 o  600.591   6.1782  2420.06   49.770  285.800  2422.81   70.400  2417.31   70.370  600.932   8.7342  600.250   8.7404 0.6815796 12.35641  0.94 
1 1 1    2    2    9 o  883.800   7.9235  5241.38   93.927   64.300  5286.25  133.202  5197.01  132.466  887.562   11.189  880.037   11.222 7.525330 15.84709  0.97 
1 1 1    2    2   10 o  1245.99   10.381 10421.07  173.486  279.500 10470.90  245.788 10371.59  244.906  1248.96   14.672  1243.02   14.689 5.937866 20.76137  0.99 
1 1 1    2    2   11 o  1485.36   14.840 14861.12  278.937  234.200 14934.81  342.325 14715.51  481.174  1491.33   17.114  1479.38   24.249 11.94592 29.67989  0.99 
1 1 1    2    2   12 o  1211.10   10.997  9884.12  176.964  127.000  9576.82  267.039 10124.74  236.301  1194.14   16.672  1228.05   14.346 -33.91016 21.99464  0.99 
1 1 1    2    2   13 o  917.351   12.946  5677.14  127.575   44.200  5617.60  283.949  5692.19  142.799  913.782   23.167  920.919   11.561 -7.137085 25.89136  0.98 
1 1 1    2    2   14 o  310.003   6.1769  644.050   25.176  194.700  648.994   39.828  640.760   32.491  310.975   9.5486  309.030   7.8385 1.944885 12.35387  0.91 
1 1 1    2    2   15 o  654.319   7.0185  2870.73   60.955  219.900  2851.42   80.466  2896.73   93.374  651.784   9.2041  656.854   10.598 -5.069153 14.03699  0.98 
1 1 1    2    2   16 o  485.922   5.5776  1584.87   36.352  247.100  1577.75   51.360  1592.01   51.460  484.828   7.8979  487.015   7.8778 -2.186279 11.15513  0.96 
1 1 1    2    2   17 o  373.034   5.0672  934.066   25.352  333.800  918.333   35.752  949.977   35.954  369.873   7.2065  376.196   7.1254 -6.322632 10.13431  0.95 
1 1 1    2    2   18 o   67.412   4.5747   30.573   4.1209   19.700   33.714   5.8389   27.457   5.8168   70.872   6.1424   63.952   6.7812 6.919491 9.149478  0.42 
1 1 1    2    2   19 o  244.824   4.6078  402.381   15.131  302.100  401.634   21.388  403.129   21.409  244.596   6.5191  245.051   6.5136 -0.4549255 9.215504  0.42 
1 1 1    2    2   20 o  282.953   4.7323  537.561   17.959  133.100  544.178   25.429  530.975   25.368  284.692   6.6592  281.214   6.7255 3.478119 9.464581  0.62 
1 1 1    2    2   21 o  151.712   4.4489  154.535   9.0517  189.300  151.311   12.790  157.769   12.812  150.126   6.3517  153.299   6.2311 -3.173294 8.897731  0.98 
1 1 1    2    2   22 o  240.016   4.6147  386.715   14.856   39.900  390.534   21.027  382.910   20.991  241.200   6.4996  238.832   6.5525 2.367920 9.229304  0.93 
1 1 1    2    2   23 o  163.252   4.4856  178.922   9.8173  324.800  186.008   13.927  171.924   13.841  166.468   6.2376  160.036   6.4479 6.431183 8.971169  0.82 
1 1 1    2    2   24 o  925.585   8.2365  5759.12  102.253  305.400  5716.92  144.242  5801.75  144.977  922.175   11.661  928.996   11.635 -6.821106 16.47301  0.99 
1 1 1    2    2   25 o  223.489   5.9208  334.476   17.410   87.700  330.974   22.474  339.731   27.532  222.053   7.5458  224.925   9.1260 -2.872131 11.84153  0.92 
1 1 1    2    2   26 o  432.335   5.7948  1252.44   33.265  175.200  1271.65   50.957  1238.17   43.913  435.189   8.7297  429.481   7.6229 5.707520 11.58952  0.96 
1 1 1    2    2   27 o  221.474   6.0071  329.705   17.464  234.700  327.434   27.658  331.211   22.522  220.813   9.3383  222.134   7.5590 -1.321091 12.01428  0.58 
1 1 1    2    2   28 o  261.518   5.1168  457.668   17.774  271.600  449.592   23.455  468.561   27.239  258.829   6.7560  264.207   7.6865 -5.377350 10.23353  0.93 
1 1 1    2    2   29 o  492.536   5.6841  1628.68   37.550   61.200  1611.82   52.973  1645.71   53.236  489.972   8.0605  495.100   8.0165 -5.128082 11.36821  0.93 
1 1 1    2    2   30 o  264.962   4.7738  471.244   16.966  344.000  468.502   24.001  473.982   23.985  264.191   6.7731  265.733   6.7293 -1.542145 9.547668  0.89 
1 1 1    2    2   31 o  270.088   4.8056  489.655   17.408  178.600  496.101   24.690  483.282   24.550  271.857   6.7710  268.319   6.8213 3.537201 9.611251  0.95 
1 1 1    2    2   32 o  211.774   4.7318  301.077   13.441  351.900  299.869   19.007  302.285   19.009  211.349   6.7049  212.199   6.6786 -0.8504181 9.463531  0.54 
1 1 1    2    2   33 o  275.851   4.8391  510.954   17.903   65.200  518.443   25.364  503.516   25.275  277.868   6.8053  273.835   6.8815 4.033264 9.678195  0.86 
1 1 1    2    2   34 o  111.547   5.0119   83.582   7.4951  168.000   80.305   10.571   86.895   10.628  109.345   7.2078  113.749   6.9660 -4.403801 10.02389  0.81 
1 1 1    2    2   35 o  158.513   4.7841  168.769   10.171  187.000  168.659   14.421  168.878   14.349  158.461   6.7849  158.564   6.7466 -0.1038971 9.568250  0.79 
1 1 1    2    2   36 o  246.104   4.8425  406.940   15.972  230.100  429.514   22.751  385.005   22.427  252.842   6.7086  239.365   6.9854 13.47719 9.685091  0.95 
1 1 1    2    2   37 o  165.293   5.2021  184.157   11.412   69.500  180.290   17.351  187.105   15.150  163.729   7.9010  166.857   6.7691 -3.128296 10.40417  0.78 
1 1 1    2    2   38 o  341.683   6.1572  773.662   26.747  ?   747.777   32.693  826.067   46.516  333.400   7.3107  349.966   9.9096 -16.56543 12.31449     ? 
1 1 1    2    2   39 o  231.941   8.2012  373.799   21.763  ?   345.147   43.515  383.355   25.131  225.291   14.400  238.591   7.8530 -13.29988 16.40239     ? 
1 1 1    2    2   40 o  187.607   5.5952  237.136   14.075  ?   245.616   20.119  229.007   19.698  190.898   7.8573  184.317   7.9679 6.580414 11.19037     ? 
1 1 1    2    2   41 o  120.668   5.3897   98.012   8.6435  ?    96.813   11.442   99.605   13.191  119.853   7.1178  121.482   8.0952 -1.628395 10.77935     ? 
1 1 1    2    2   42 f   90.400   5.3790   55.249   6.5136  ?    52.776   9.2968   57.634   9.1288   88.391   7.8415   92.409   7.3651 -4.018036 10.75793     ? 
1 1 1    2    2   43 o   88.044   5.4503   52.494   6.4198  ?    48.309   9.0993   56.642   9.0588   84.515   8.0270   91.574   7.3752 -7.059410 10.90070     ? 
1 1 1    2    2   44 o  166.376   4.8354  187.016   10.791  ?   187.802   15.293  186.236   15.228  166.724   6.8387  166.027   6.8379 0.6965790 9.670825     ? 
1 1 1    2    2   45 o  129.654   5.0056  113.805   8.7027  ?   117.424   12.380  110.269   12.236  131.703   7.0080  127.604   7.1493 4.099464 10.01128     ? 
1 1 1    2    2   46 o  184.140   4.8701  229.800   12.028  ?   228.694   17.002  230.908   17.020  183.693   6.9004  184.587   6.8743 -0.8942261 9.740219     ? 
1 1 1    2    2   47 o   69.337   6.1459   32.901   5.7099  ?    32.085   8.1955   33.671   7.9596   68.465   8.9245   70.210   8.4522 -1.745110 12.29178     ? 
1 1 1    2    2   48 o   75.257   5.9872   39.044   5.9622  ?    46.788   8.5018   31.549   8.3635   82.793   7.6558   67.722   9.2074 15.07098 11.97448     ? 
1 1 1    2    2   49 f   52.694   8.2883   20.117   5.7327  ?    24.007   8.1826   16.367   8.0341   57.941   10.930   47.448   12.463 10.49332 16.57660     ? 
1 1 1    2    2   50 o   15.460   5.2870  -9.9468   3.5121  ?  -17.2028   5.0957  -3.3804   4.8475   12.403   6.2724   18.517   8.5129 -6.114007 10.57409     ? 
1 1 1    2    2   51 o   43.687   10.182   12.612   6.6640  ?    18.409   11.491   9.6745   8.1802   49.507   15.540   37.868   13.160 11.63935 20.36336     ? 
1 1 1    2    2   52 o   60.958   8.1944   28.568   6.3548  ?    34.972   8.4389   20.181   9.6580   70.654   8.9049   51.263   13.759 19.39073 16.38888     ? 
1 1 1    2    2   53 o   46.445   7.8390   16.002   5.4038  ?    25.434   7.5527   6.1085   7.7348   60.070   9.3738   32.819   12.567 27.25112 15.67797     ? 
1 1 1    2    2   54 o   33.711   7.7496   4.7019   4.8813  ?   -3.8356   6.4450   16.188   7.4755   21.382   9.8246   46.041   11.988 -24.65890 15.49921     ? 
1 1 1    2    2   55 o   16.019   5.4628 -10.5920   3.8313  ?   -2.7322   5.0175 -21.5841   5.9336   19.178   8.7583   12.859   6.5314 6.318523 10.92556     ? 
1 1 1    2    2   56 o   31.280   8.3785   5.0639   5.0203  ?    0.8723   6.6029   10.807   7.7288   25.097   10.812   37.463   12.802 -12.36616 16.75709     ? 
1 1 1    2    2   57 f   30.212   8.1785   4.5324   4.9526  ?   -0.4290   6.7305   10.391   7.3137   23.967   10.604   36.457   12.454 -12.49045 16.35693     ? 
1 1 1    2    2   58 o   41.431   8.8718   14.375   5.3737  ?    13.164   7.7241   15.511   7.4808   39.700   12.773   43.161   12.316 -3.460991 17.74353     ? 
1 1 1    2    2   59 o   23.195   7.4599  -1.5164   5.1617  ?   -4.4977   7.5378   1.1160   7.0829   21.598   10.157   24.793   10.929 -3.194376 14.91978     ? 
1 1 1    2    3    0 o  574.965   10.362  2195.98   75.177  180.000  2143.96   91.510  2303.97  131.844  564.856   12.091  585.074   16.832 0.000000 0.000000  0.96 
1 1 1    2    3    1 o  508.130   7.2769  1729.12   48.606  214.600  1752.63   77.046  1713.57   62.645  510.952   11.242  505.308   9.2428 5.643524 14.55382  0.97 
1 1 1    2    3    2 o  205.369   5.0790  282.981   13.990  186.200  287.422   19.801  278.554   19.768  206.979   7.1324  203.760   7.2329 3.219437 10.15806  0.84 
1 1 1    2    3    3 o  269.376   4.5896  486.798   16.583   19.700  485.467   23.443  488.132   23.460  269.007   6.4971  269.745   6.4842 -0.7377625 9.179209  0.85 
1 1 1    2    3    4 o  1252.18   11.253 10510.31  186.927  157.100 10381.57  246.079 10685.92  287.418  1243.28   14.756  1261.08   16.992 -17.79541 22.50517  0.99 
1 1 1    2    3    5 o  580.132   6.0426  2257.88   47.016  170.600  2218.71   66.198  2297.74   66.786  575.054   8.5825  585.209   8.5084 -10.15460 12.08520  0.95 
1 1 1    2    3    6 o  1082.44   9.2430  7865.10  134.197  180.700  7845.12  189.632  7885.15  189.934  1081.06   13.078  1083.82   13.065 -2.755127 18.48608  0.99 
1 1 1    2    3    7 o  866.653   7.7995  5040.38   90.664  309.100  5021.18  128.062  5059.67  128.376  864.998   11.038  868.308   11.023 -3.309265 15.59905  0.98 
1 1 1    2    3    8 o  699.467   6.7506  3282.66   63.334   57.700  3281.51   89.555  3283.80   89.580  699.345   9.5471  699.589   9.5464 -0.2438354 13.50119  0.97 
1 1 1    2    3    9 o  1241.94   10.352 10353.58  172.439   72.100 10283.72  243.237 10424.17  244.498  1237.73   14.651  1246.16   14.628 -8.424683 20.70349  0.99 
1 1 1    2    3   10 o  1013.34   9.4784  6884.58  127.483   60.600  6842.41  168.296  6941.36  195.273  1009.76   12.426  1016.92   14.316 -7.166870 18.95685  0.98 
1 1 1    2    3   11 f  854.102   9.9632  4880.65  111.785  268.300  4817.99  143.752  4976.51  177.795  847.268   12.649  860.937   15.397 -13.66846 19.92640  0.98 
1 1 1    2    3   12 o  1648.62   14.341 18254.19  313.763  259.400 18366.42  480.553 18170.79  414.248  1652.77   21.677  1644.47   18.781 8.305908 28.68126  0.99 
1 1 1    2    3   13 o  830.224   12.384  4627.84  119.410  318.600  4639.87  238.942  4623.84  137.860  830.528   21.449  829.921   12.384 0.6076050 24.76791  0.95 
1 1 1    2    3   14 f  431.519   5.7333  1247.20   32.849   87.200  1233.70   43.366  1265.37   50.317  428.801   7.5400  434.237   8.6389 -5.436249 11.46657  0.96 
1 1 1    2    3   15 o  309.800   5.1867  645.153   21.318  347.900  651.739   28.224  636.403   32.528  311.658   6.7517  307.941   7.8753 3.717102 10.37331  0.91 
1 1 1    2    3   16 o  250.629   4.6086  421.582   15.484  299.600  439.392   21.986  404.053   21.811  255.885   6.4060  245.373   6.6272 10.51109 9.217197  0.92 
1 1 1    2    3   17 o  536.791   5.8479  1934.97   42.104  158.200  1930.51   59.502  1939.45   59.587  536.170   8.2737  537.412   8.2665 -1.241760 11.69573  0.96 
1 1 1    2    3   18 f  334.431   4.9098  750.916   22.024   52.600  752.065   31.145  749.766   31.149  334.687   6.9378  334.175   6.9493 0.5126953 9.819660  0.93 
1 1 1    2    3   19 o  328.990   4.8869  726.694   21.565   46.200  724.714   30.478  728.679   30.516  328.541   6.9163  329.439   6.9059 -0.8980713 9.773809  0.91 
1 1 1    2    3   20 o  220.999   4.5639  327.932   13.527   37.300  321.250   19.101  334.654   19.159  218.738   6.5103  223.260   6.3979 -4.521011 9.127769  0.79 
1 1 1    2    3   21 o  219.930   4.5592  324.726   13.449   89.200  326.733   19.030  322.723   19.010  220.610   6.4312  219.251   6.4642 1.359268 9.118444  0.90 
1 1 1    2    3   22 o  474.577   5.5514  1512.50   35.335   27.400  1534.96   50.129  1490.33   49.815  478.080   7.8175  471.074   7.8840 7.006195 11.10271  0.96 
1 1 1    2    3   23 o  517.183   5.7771  1796.11   40.069  227.300  1843.40   57.020  1749.98   56.318  523.911   8.1142  510.454   8.2255 13.45740 11.55423  0.96 
1 1 1    2    3   24 f  362.815   5.0591  883.562   24.620   67.700  885.722   34.832  881.404   34.803  363.258   7.1488  362.371   7.1605 0.8871155 10.11821  0.94 
1 1 1    2    3   25 o  835.039   9.9291  4696.99  108.941  193.600  4722.51  140.800  4658.93  171.964  838.130   12.525  831.949   15.410 6.180847 19.85824  0.98 
1 1 1    2    3   26 o  387.755   6.7383  1016.93   34.305  275.400  973.268   53.746  1046.95   44.563  380.620   10.528  394.889   8.4135 -14.26880 13.47654  0.94 
1 1 1    2    3   27 o  895.014   10.386  5359.97  121.981  333.200  5532.06  195.116  5249.55  156.288  906.459   16.048  883.569   13.187 22.88977 20.77127  0.97 
1 1 1    2    3   28 o  191.677   5.0158  247.348   12.738   95.400  251.701   16.835  241.520   19.482  193.667   6.4809  189.686   7.6572 3.981018 10.03164  0.91 
1 1 1    2    3   29 o  747.135   7.1197  3749.79   71.342  236.600  3680.98  100.308  3820.23  101.488  740.196   10.103  754.075   10.034 -13.87927 14.23935  0.98 
1 1 1    2    3   30 o  280.334   4.8254  527.511   18.143  286.900  533.721   25.710  521.351   25.607  281.978   6.7977  278.689   6.8504 3.288635 9.650722  0.89 
1 1 1    2    3   31 o  163.652   4.6946  179.788   10.298  332.500  188.638   14.638  171.118   14.489  167.642   6.5099  159.661   6.7659 7.980270 9.389145  0.92 
1 1 1    2    3   32 o  268.201   4.8197  482.936   17.338  266.200  485.164   24.534  480.713   24.505  268.820   6.8044  267.583   6.8276 1.236877 9.639325  0.89 
1 1 1    2    3   33 o  338.604   5.0469  769.946   22.918   87.700  751.863   32.324  788.226   32.499  334.602   7.2022  342.606   7.0721 -8.004028 10.09389  0.94 
1 1 1    2    3   34 o  152.425   4.7949  156.017   9.7989  281.100  162.384   13.945  149.807   13.772  155.500   6.6860  149.351   6.8748 6.148972 9.589894  0.92 
1 1 1    2    3   35 o  419.579   5.3884  1182.91   30.321  236.800  1157.21   42.727  1208.99   43.034  414.982   7.6763  424.177   7.5638 -9.194855 10.77671  0.97 
1 1 1    2    3   36 o  311.192   4.9876  650.791   20.817  192.200  659.982   29.521  641.700   29.360  313.380   7.0232  309.003   7.0837 4.376465 9.975173  0.91 
1 1 1    2    3   37 o  368.338   5.9859  912.753   29.563  347.200  946.739   42.104  879.704   41.520  375.114   8.3682  361.563   8.5614 13.55133 11.97182  0.93 
1 1 1    2    3   38 o  189.294   5.2119  242.520   13.073  ?   251.288   17.382  231.100   19.837  193.310   6.7037  185.278   7.9822 8.031265 10.42374     ? 
1 1 1    2    3   39 o  175.691   6.2350  207.756   14.403  ?   209.924   22.793  206.315   18.583  176.362   9.6355  175.020   7.9158 1.342651 12.47003     ? 
1 1 1    2    3   40 o  214.395   5.2333  310.536   14.847  ?   304.409   22.829  315.028   19.546  212.473   8.0105  216.318   6.7367 -3.845596 10.46663     ? 
1 1 1    2    3   41 o  210.178   5.2134  298.878   14.532  ?   305.107   19.279  290.685   22.113  212.812   6.7542  207.543   7.9435 5.269638 10.42682     ? 
1 1 1    2    3   42 o  164.050   4.8388  181.532   10.645  ?   178.480   15.100  184.548   15.010  162.668   6.9209  165.432   6.7644 -2.763199 9.677588     ? 
1 1 1    2    3   43 o  102.246   5.2452   70.626   7.1887  ?    74.099   10.240   67.251   10.094  104.738   7.2889   99.755   7.5444 4.983147 10.49032     ? 
1 1 1    2    3   44 o  149.958   4.8804  151.972   9.8159  ?   151.619   13.933  152.320   13.831  149.779   6.9355  150.137   6.8681 -0.3569794 9.760776     ? 
1 1 1    2    3   45 o  194.029   4.8537  254.791   12.629  ?   262.746   17.967  247.024   17.755  197.039   6.7982  191.020   6.9296 6.019669 9.707464     ? 
1 1 1    2    3   46 o   62.636   6.4762   26.815   5.4403  ?    26.278   7.6787   27.357   7.7087   61.996   9.2342   63.277   9.0827 -1.280331 12.95245     ? 
1 1 1    2    3   47 o   88.649   6.1132   54.665   7.0910  ?    59.016   9.3122   48.660   10.940   93.138   7.4542   84.160   9.6911 8.977715 12.22632     ? 
1 1 1    2    3   48 o   48.245   8.2771   16.960   5.2646  ?    17.548   6.9329   16.158   8.0911   49.379   10.771   47.112   12.571 2.267044 16.55417     ? 
1 1 1    2    3   49 o  104.353   7.0856   77.222   9.5599  ?    84.654   12.400   66.333   15.010  111.188   8.3147   97.518   11.476 13.66911 14.17120     ? 
1 1 1    2    3   50 o   67.021   7.9362   29.852   6.7337  ?    24.457   8.2419   40.684   11.678   58.153   10.969   75.888   11.473 -17.73501 15.87243     ? 
1 1 1    2    3   51 o   73.758   10.156   36.509   7.8188  ?    47.721   18.502   34.072   8.6270   77.559   18.113   69.958   9.1939 7.601250 20.31272     ? 
1 1 1    2    3   52 o  116.476   5.8509   93.705   9.0488  ?    88.778   11.861  100.566   13.996  113.082   7.8200  119.870   8.7052 -6.787277 11.70179     ? 
1 1 1    2    3   53 o   54.368   8.0413   21.970   5.6798  ?    24.988   8.1108   19.065   7.9564   58.365   10.757   50.371   11.956 7.994400 16.08263     ? 
1 1 1    2    3   54 o   25.102   7.5172   0.8823   4.4698  ?   -2.0675   6.8253   3.0974   5.9146   23.386   10.491   26.819   10.769 -3.432491 15.03439     ? 
1 1 1    2    3   55 o   47.817   11.141   17.073   8.4977  ?    26.557   13.172   10.312   11.121   56.360   16.421   39.274   15.062 17.08635 22.28257     ? 
1 1 1    2    3   56 o   39.605   9.0362   12.429   5.4445  ?    13.130   8.1073   11.853   7.3479   40.457   13.093   38.752   12.457 1.704784 18.07244     ? 
1 1 1    2    3   57 o   30.377   8.3207   5.4849   4.9486  ?    8.5320   7.1095   2.6210   6.8923   33.849   12.220   26.905   11.296 6.943304 16.64137     ? 
1 1 1    2    3   58 o   65.638   7.5900   33.607   6.4256  ?    40.352   9.2087   27.207   8.9704   73.457   9.3464   57.819   11.961 15.63748 15.17995     ? 
1 1 1    2    3   59 o   26.085   7.9346  -3.1616   5.4358  ?    10.613   8.8300 -11.5677   6.8978   34.956   13.417   17.215   8.4739 17.74086 15.86912     ? 
1 1 1    2    4    0 o  1211.93   17.696  9949.32  271.377  180.000  9678.99  464.952 10088.99  334.211  1198.66   28.957  1225.19   20.350 -0.000000 0.000000  1.00 
1 1 1    2    4    1 o  844.468   9.8621  4775.00  109.388  310.000  4854.69  173.930  4722.85  140.697  850.178   15.252  838.758   12.506 11.41943 19.72413  0.94 
1 1 1    2    4    2 o  1154.78   11.249  8956.62  174.235  240.100  8861.16  245.385  9053.68  247.440  1148.57   15.928  1160.98   15.890 -12.41418 22.49877  0.98 
1 1 1    2    4    3 o  651.625   6.9708  2847.40   60.300  292.700  2862.46   92.237  2836.17   79.688  653.103   10.529  650.148   9.1381 2.954346 13.94170  0.93 
1 1 1    2    4    4 o  519.745   5.7173  1812.14   39.852  144.700  1772.66   56.086  1852.39   56.637  514.028   8.1347  525.462   8.0359 -11.43402 11.43453  0.95 
1 1 1    2    4    5 o  901.484   8.0215  5453.82   96.991  210.900  5492.66  137.496  5415.34  136.839  904.680   11.331  898.289   11.357 6.391357 16.04298  0.97 
1 1 1    2    4    6 o  1414.82   11.581 13443.12  219.776  199.100 13482.33  311.201 13404.10  310.421  1416.87   16.375  1412.76   16.382 4.117432 23.16257  0.99 
1 1 1    2    4    7 o  542.662   5.8446  1975.55   42.540  348.500  1993.03   60.315  1958.24   60.008  545.052   8.2501  540.273   8.2808 4.778076 11.68912  0.91 
1 1 1    2    4    8 o  562.797   5.9613  2124.81   45.000   27.800  2145.10   63.796  2104.72   63.483  565.471   8.4113  560.122   8.4499 5.349060 11.92264  0.95 
1 1 1    2    4    9 o  752.831   7.0925  3802.17   71.614  335.400  3861.27  101.786  3744.24  100.776  758.625   10.003  747.038   10.057 11.58655 14.18505  0.98 
1 1 1    2    4   10 o  464.969   6.6801  1448.28   39.309  173.800  1443.78   48.145  1457.26   68.081  463.921   7.7372  466.018   10.892 -2.096436 13.36018  0.94 
1 1 1    2    4   11 o  164.801   5.0454  182.250   11.143  199.800  172.909   15.706  191.718   15.812  160.546   7.2936  169.055   6.9734 -8.508759 10.09086  0.95 
1 1 1    2    4   12 o  890.844   8.6133  5327.98  101.868  221.100  5320.52  155.518  5333.59  134.816  890.240   13.024  891.447   11.275 -1.207703 17.22667  0.97 
1 1 1    2    4   13 o  1404.60   14.936 13320.23  275.957  237.700 13044.47  432.704 13509.28  358.273  1391.82   23.178  1417.38   18.845 -25.55383 29.87274  0.98 
1 1 1    2    4   14 f  241.302   4.9384  390.780   15.816   27.200  390.008   24.167  391.358   20.919  241.086   7.4735  241.519   6.4574 -0.4335632 9.876770  0.75 
1 1 1    2    4   15 o  338.273   5.3016  767.806   23.808  343.500  766.730   31.485  769.242   36.382  338.014   6.9446  338.531   8.0125 -0.5172424 10.60313  0.79 
1 1 1    2    4   16 o  208.097   4.8400  290.083   13.378  279.900  286.635   17.679  294.704   20.466  206.664   6.3777  209.530   7.2820 -2.866165 9.679979  0.88 
1 1 1    2    4   17 o  311.213   4.8084  650.187   20.071  294.900  648.193   28.381  652.183   28.389  310.735   6.8095  311.691   6.7906 -0.9558105 9.616749  0.93 
1 1 1    2    4   18 o  397.131   5.1667  1059.04   27.521  213.000  1060.96   38.936  1057.11   38.906  397.492   7.3029  396.769   7.3106 0.7236023 10.33331  0.91 
1 1 1    2    4   19 o  155.811   4.4161  162.991   9.2275  225.600  159.641   13.059  166.332   13.041  154.210   6.3134  157.411   6.1765 -3.201797 8.832208  0.85 
1 1 1    2    4   20 o  675.219   6.6526  3064.91   60.248  224.600  3108.02   85.541  3022.47   84.869  679.936   9.3795  670.503   9.4368 9.432922 13.30522  0.99 
1 1 1    2    4   21 o  158.275   4.4538  168.209   9.4457  159.900  177.778   13.415  158.800   13.302  162.743   6.1456  153.805   6.4480 8.938019 8.907559  0.78 
1 1 1    2    4   22 o  316.340   4.8645  671.852   20.640   31.900  679.092   29.251  664.673   29.127  318.039   6.8571  314.642   6.9017 3.396851 9.729000  0.88 
1 1 1    2    4   23 o  185.773   4.5138  231.656   11.245  187.500  226.347   15.891  236.981   15.916  183.639   6.4514  187.907   6.3149 -4.267609 9.027634  0.27 
1 1 1    2    4   24 o  452.417   6.2923  1374.38   38.180  236.300  1347.78   53.803  1401.36   54.187  448.004   8.9537  456.830   8.8434 -8.826294 12.58465  0.93 
1 1 1    2    4   25 o  691.271   7.3320  3222.88   67.295  179.400  3307.15   89.713  3114.45  101.761  701.734   9.5314  680.807   11.144 20.92749 14.66395  0.98 
1 1 1    2    4   26 o  866.353   9.0766  5046.55  105.473  320.300  5062.85  149.337  5030.33  148.988  867.750   12.831  864.956   12.842 2.794006 18.15325  0.99 
1 1 1    2    4   27 o  665.298   8.0694  2945.87   67.787   11.700  3057.82  118.808  2891.84   82.541  674.369   13.135  656.226   9.3776 18.14325 16.13882  0.97 
1 1 1    2    4   28 o  665.242   7.1493  2964.48   63.105  234.300  2917.95   83.050  3028.03   97.069  659.157   9.3935  671.327   10.780 -12.17029 14.29851  0.96 
1 1 1    2    4   29 o   83.090   5.5941   47.379   6.0859  189.600   52.807   8.0945   40.320   9.2303   88.698   6.8038   77.482   8.8816 11.21623 11.18812  0.71 
1 1 1    2    4   30 o   67.543   5.4943   30.721   4.9539   12.100   34.235   7.0158   27.227   6.9960   71.410   7.3247   63.675   8.1913 7.734993 10.98859  0.86 
1 1 1    2    4   31 o  130.973   6.1685  116.596   10.651  251.900  106.708   16.239  124.062   14.111  126.020   9.6071  135.927   7.7398 -9.906532 12.33702  0.74 
1 1 1    2    4   32 o  723.172   6.9895  3515.78   67.795  357.400  3482.06   95.586  3549.91   96.171  719.680   9.9022  726.664   9.8670 -6.983887 13.97894  0.99 
1 1 1    2    4   33 o  553.127   6.0322  2055.69   44.753  185.000  2044.20   63.196  2067.24   63.386  551.576   8.5420  554.679   8.5197 -3.103088 12.06442  0.97 
1 1 1    2    4   34 o  274.293   4.8691  505.348   17.914  288.000  505.676   25.368  505.022   25.300  274.381   6.8929  274.204   6.8790 0.1767273 9.738212  0.95 
1 1 1    2    4   35 o  300.189   4.9428  605.353   19.898   18.700  619.948   28.227  590.935   28.055  303.790   6.9273  296.588   7.0524 7.202484 9.885541  0.95 
1 1 1    2    4   36 o  133.919   4.9362  120.531   8.8650   98.700  123.609   12.577  117.492   12.497  135.621   6.9140  132.217   7.0470 3.404007 9.872384  0.59 
1 1 1    2    4   37 o  242.757   5.5568  396.410   18.093  ?   399.955   25.622  392.884   25.554  243.842   7.8339  241.673   7.8831 2.169754 11.11369     ? 
1 1 1    2    4   38 o  124.737   5.4297  104.570   9.0075  ?   103.525   11.956  105.942   13.698  124.046   7.1860  125.429   8.1418 -1.383194 10.85950     ? 
1 1 1    2    4   39 o  185.288   6.2777  234.781   15.204  ?   215.650   23.815  247.943   19.754  178.698   9.9360  191.879   7.6755 -13.18132 12.55531     ? 
1 1 1    2    4   40 o   54.276   7.8228   22.143   5.4801  ?    12.658   8.5106   28.861   7.1627   43.146   13.346   65.405   8.1647 -22.25950 15.64556     ? 
1 1 1    2    4   41 o  172.294   5.2538  201.581   11.966  ?   209.200   15.822  191.399   18.291  176.215   6.6943  168.374   8.0990 7.841248 10.50752     ? 
1 1 1    2    4   42 o  210.887   5.2171  300.735   14.593  ?   303.612   19.307  296.901   22.288  212.174   6.7841  209.601   7.9278 2.573029 10.43423     ? 
1 1 1    2    4   43 o  115.698   5.5649   91.119   8.5326  ?    94.628   11.360   86.577   12.925  118.356   7.1559  113.039   8.5244 5.317284 11.12983     ? 
1 1 1    2    4   44 o  162.936   4.8520  179.443   10.603  ?   178.776   15.077  180.095   14.914  162.628   6.9119  163.245   6.8113 -0.6173553 9.704013     ? 
1 1 1    2    4   45 o  192.097   4.8474  249.829   12.490  ?   252.395   17.729  247.300   17.598  193.079   6.8457  191.115   6.8649 1.964035 9.694899     ? 
1 1 1    2    4   46 o   81.799   21.086   51.677   29.808  ?    55.333   45.526   48.933   39.435   83.858   30.824   79.741   28.782 4.117447 42.17221     ? 
1 1 1    2    4   47 o  127.351   5.1166  110.286   8.7370  ?   109.076   12.477  111.450   12.239  126.639   7.3453  128.062   7.1251 -1.423363 10.23328     ? 
1 1 1    2    4   48 o   85.027   5.6457   49.467   6.4368  ?    48.843   9.1786   50.070   9.0293   84.475   8.1007   85.579   7.8661 -1.104187 11.29143     ? 
1 1 1    2    4   49 o   53.683   8.0817   21.672   5.9179  ?    10.002   8.6065   32.138   8.1505   38.989   13.501   68.378   8.8867 -29.38881 16.16341     ? 
1 1 1    2    4   50 o   47.774   8.7469   14.664   5.6948  ?    8.5581   7.0164   26.452   9.7489   35.668   12.198   59.881   12.540 -24.21314 17.49380     ? 
1 1 1    2    4   51 o   52.874   8.3381   14.388   6.0463  ?    39.771   11.618   4.9601   7.0807   74.716   11.593   31.031   11.987 43.68561 16.67611     ? 
1 1 1    2    4   52 o   78.198   7.0372   43.178   7.3178  ?    41.750   9.6731   45.088   11.190   76.938   9.3734   79.459   10.499 -2.520691 14.07447     ? 
1 1 1    2    4   53 f   48.129   8.5052   16.370   5.7451  ?    26.908   8.8911   8.8169   7.5277   60.308   11.409   35.950   12.617 24.35761 17.01037     ? 
1 1 1    2    4   54 o  104.552   6.3376   76.673   8.7549  ?    82.910   13.808   72.479   11.322  107.667   9.5611  101.437   8.3213 6.230652 12.67518     ? 
1 1 1    2    4   55 o  109.650   24.333  189.811   44.955  ?   225.006   59.045  141.273   69.340  134.321   33.008   84.978   35.761 49.34315 48.66639     ? 
1 1 1    2    4   56 o   49.300   8.6752   19.014   5.9357  ?    28.149   8.9332   11.793   7.9425   60.025   11.515   38.575   12.979 21.44965 17.35041     ? 
1 1 1    2    4   57 o   28.052   7.9940   3.3048   4.8370  ?    7.6586   6.9972  -0.6799   6.6940   32.534   12.061   23.570   10.495 8.963846 15.98794     ? 
1 1 1    2    4   58 o   27.980   7.8220   2.5560   4.8781  ?    9.6714   6.9962  -4.1759   6.8051   34.860   12.167   21.100   9.8334 13.75998 15.64392     ? 
1 1 1    2    5    0 f  266.367   6.5212  477.654   23.234  180.000  483.174   32.901  472.162   32.816  267.913   9.1803  264.822   9.2642 0.000000 0.000000  0.94 
1 1 1    2    5    1 o  565.177   6.8839  2143.31   52.184  185.700  2136.26   73.785  2150.37   73.815  564.247   9.7494  566.108   9.7212 -1.861572 13.76776  0.95 
1 1 1    2    5    2 o  907.292   8.7562  5543.86  105.536   12.400  5382.88  159.480  5669.27  140.766  895.479   13.278  919.104   11.418 -23.62518 17.51230  0.98 
1 1 1    2    5    3 o  328.931   4.8214  725.793   21.271  256.000  720.711   30.062  730.888   30.102  327.778   6.8378  330.084   6.7991 -2.306427 9.642825  0.14 
1 1 1    2    5    4 o  318.325   4.7803  679.741   20.410   93.900  672.008   28.834  687.505   28.893  316.510   6.7920  320.140   6.7287 -3.629517 9.560641  0.94 
1 1 1    2    5    5 o  398.355   5.1196  1064.51   27.354  171.700  1068.61   38.708  1060.41   38.662  399.121   7.2306  397.588   7.2498 1.533447 10.23920  0.92 
1 1 1    2    5    6 o  549.485   5.8807  2025.53   43.342  163.200  2037.79   61.378  2013.33   61.212  551.144   8.3027  547.826   8.3304 3.317932 11.76143  0.96 
1 1 1    2    5    7 o  814.877   7.4675  4455.35   81.619  288.800  4459.94  115.471  4450.77  115.383  815.297   10.559  814.458   10.562 0.8394165 14.93502  0.97 
1 1 1    2    5    8 o  184.686   4.3818  228.789   10.855  242.700  228.153   15.349  229.424   15.352  184.429   6.2050  184.943   6.1887 -0.5131836 8.763632  0.91 
1 1 1    2    5    9 o  535.577   6.7158  1924.52   48.244  315.200  1925.33   68.234  1923.71   68.221  535.690   9.4964  535.465   9.4987 0.2256470 13.43158  0.85 
1 1 1    2    5   10 o  581.389   6.5750  2274.64   50.741  266.800  2317.07   67.438  2219.28   77.033  587.677   8.5554  575.101   9.9864 12.57623 13.15007  0.95 
1 1 1    2    5   11 o  431.737   6.5327  1261.59   35.642  266.000  1217.85   61.254  1283.98   43.824  425.991   10.720  437.482   7.4684 -11.49069 13.06536  0.85 
1 1 1    2    5   12 o  602.558   7.6339  2449.95   58.192   70.200  2397.85  100.151  2476.51   71.500  597.609   12.494  607.506   8.7747 -9.897644 15.26779  0.89 
1 1 1    2    5   13 o  507.839   6.5693  1730.78   44.743  340.100  1765.90   63.626  1696.43   62.931  512.936   9.2480  502.742   9.3325 10.19409 13.13852  0.98 
1 1 1    2    5   14 o  466.411   5.9257  1462.24   36.677  220.400  1445.99   55.947  1474.49   48.570  464.104   8.9874  468.718   7.7255 -4.613190 11.85150  0.50 
1 1 1    2    5   15 o  914.849   8.1813  5621.06  100.349  266.700  5408.38  139.953  5846.10  143.962  897.041   11.632  932.657   11.508 -35.61609 16.36255  0.99 
1 1 1    2    5   16 o  237.069   4.9269  376.820   15.513   42.800  374.030   20.516  380.545   23.707  236.061   6.4796  238.077   7.4238 -2.015762 9.853848  0.97 
1 1 1    2    5   17 o  506.400   5.6905  1722.42   38.651   7.9000  1715.90   54.644  1728.94   54.679  505.440   8.0603  507.359   8.0348 -1.918732 11.38098  0.96 
1 1 1    2    5   18 o  242.332   4.5898  394.230   14.919  147.400  395.907   21.118  392.560   21.079  242.847   6.4833  241.818   6.4987 1.029099 9.179697  0.88 
1 1 1    2    5   19 o  591.325   6.1608  2349.73   48.862  246.900  2380.20   69.331  2319.66   68.873  595.138   8.6854  587.512   8.7399 7.625549 12.32155  0.97 
1 1 1    2    5   20 o  450.454   5.4281  1362.84   32.796  297.900  1357.54   46.348  1368.15   46.413  449.576   7.6860  451.332   7.6669 -1.756042 10.85614  0.96 
1 1 1    2    5   21 o  402.086   5.2029  1085.56   28.059  314.600  1097.93   39.766  1073.29   39.598  404.370   7.3318  399.802   7.3842 4.567230 10.40584  0.91 
1 1 1    2    5   22 o  456.878   5.4681  1401.73   33.509   98.400  1403.53   47.410  1399.93   47.368  457.171   7.7315  456.584   7.7346 0.5868225 10.93618  0.67 
1 1 1    2    5   23 o  301.128   4.8246  608.610   19.484   51.400  621.784   27.643  595.602   27.468  304.368   6.7710  297.888   6.8747 6.480927 9.649246  0.85 
1 1 1    2    5   24 o  440.544   6.2242  1303.16   36.779  117.900  1300.56   52.017  1305.76   52.010  440.104   8.8118  440.985   8.7930 -0.8802490 12.44849  0.95 
1 1 1    2    5   25 o  171.963   4.9428  199.882   11.254  133.100  208.365   14.957  188.814   17.084  176.209   6.3284  167.716   7.5946 8.493591 9.885655  0.82 
1 1 1    2    5   26 o  289.751   5.5599  563.583   21.607  284.700  571.115   30.601  556.094   30.513  291.683   7.8216  287.819   7.9039 3.864227 11.11972  0.90 
1 1 1    2    5   27 o  256.898   5.8760  446.850   18.981  257.100  432.069   32.956  454.187   23.218  253.644   9.6869  260.152   6.6540 -6.507156 11.75205  0.88 
1 1 1    2    5   28 o  705.965   6.8662  3347.68   65.017  270.400  3344.51   91.952  3350.85   91.944  705.630   9.7153  706.300   9.7053 -0.6701050 13.73247  0.98 
1 1 1    2    5   29 o  522.279   6.2998  1828.53   43.678   77.000  1807.64   57.622  1856.75   66.967  518.833   8.2802  525.725   9.4968 -6.891846 12.59961  0.97 
1 1 1    2    5   30 o  262.774   4.7967  463.502   16.906   19.600  463.969   23.955  463.039   23.863  262.905   6.7931  262.643   6.7739 0.2627258 9.593353  0.89 
1 1 1    2    5   31 o  186.122   4.6931  232.528   11.715  160.900  237.511   16.635  227.626   16.500  188.101   6.5933  184.143   6.6805 3.958206 9.386211  0.73 
1 1 1    2    5   32 f  164.424   4.7475  181.534   10.468  192.900  185.573   14.830  177.522   14.780  166.249   6.6505  162.599   6.7768 3.649811 9.494916  0.80 
1 1 1    2    5   33 o  173.283   4.7857  201.832   11.100  217.000  217.498   15.743  186.343   15.654  179.984   6.5213  166.581   7.0062 13.40337 9.571477  0.83 
1 1 1    2    5   34 o   55.496   7.4484   21.461   5.3505  224.300   23.489   7.1421   18.868   8.0774   59.100   9.0098   51.892   11.863 7.207794 14.89689  0.62 
1 1 1    2    5   35 o  208.791   5.2480  291.217   14.551   13.800  281.319   19.129  304.810   22.417  204.630   6.9696  212.952   7.8481 -8.321732 10.49610  0.90 
1 1 1    2    5   36 o   89.720   5.9345   54.475   7.0016   72.300   55.878   9.1145   52.455   10.936   91.167   7.4537   88.272   9.2366 2.894653 11.86893  0.91 
1 1 1    2    5   37 o  205.065   5.5545  283.095   15.253  ?   303.663   21.683  262.947   21.460  212.464   7.6087  197.667   8.0943 14.79626 11.10899     ? 
1 1 1    2    5   38 o   51.711   9.0944   18.931   6.2019  ?    19.610   7.9893   17.902   9.8383   52.833   11.592   50.589   14.016 2.243946 18.18877     ? 
1 1 1    2    5   39 o  171.594   5.5839  198.370   12.851  ?   194.848   18.104  201.946   18.245  170.055   7.9370  173.133   7.8565 -3.077850 11.16780     ? 
1 1 1    2    5   40 o   82.088   6.1869   45.764   6.6735  ?    44.235   10.456   46.816   8.6687   80.862   9.6404   83.315   7.7572 -2.452942 12.37383     ? 
1 1 1    2    5   41 o   86.570   5.9409   50.823   6.8164  ?    51.891   9.0284   49.408   10.395   87.685   7.6765   85.454   9.0692 2.230263 11.88187     ? 
1 1 1    2    5   42 o  212.066   4.8159  303.355   13.698  ?   299.316   19.351  307.412   19.393  210.645   6.8489  213.488   6.7724 -2.843475 9.631861     ? 
1 1 1    2    5   43 o   23.891   6.6119  -1.5176   3.7468  ?    6.4853   5.4231  -8.8263   5.1825   31.844   10.725   15.939   7.7362 15.90496 13.22371     ? 
1 1 1    2    5   44 o  167.725   4.8580  190.194   10.929  ?   191.950   15.536  188.473   15.376  168.491   6.8743  166.959   6.8661 1.531418 9.715994     ? 
1 1 1    2    5   45 o  106.015   5.2822   76.235   7.5053  ?    80.468   10.717   72.161   10.514  108.924   7.3356  103.106   7.6024 5.817696 10.56443     ? 
1 1 1    2    5   46 o  134.352   5.0625  122.586   9.1214  ?   125.645   12.950  119.575   12.850  136.029   7.0978  132.674   7.2207 3.355118 10.12503     ? 
1 1 1    2    5   47 o  182.124   5.2684  225.469   12.744  ?   228.022   19.471  223.556   16.856  182.843   7.9394  181.406   6.9275 1.436783 10.53679     ? 
1 1 1    2    5   48 o   36.704   8.8399   8.9373   5.1171  ?    7.9184   8.5228   9.5116   6.3988   36.450   13.346   36.959   11.596 -0.5088272 17.67972     ? 
1 1 1    2    5   49 o   86.550   6.5589   51.690   7.6088  ?    52.177   10.987   51.241   10.547   86.901   9.4262   86.199   9.1226 0.7023315 13.11772     ? 
1 1 1    2    5   50 o   99.871   7.1866   70.748   9.3650  ?    74.133   12.128   65.749   14.739  103.427   8.7425   96.316   11.409 7.110870 14.37320     ? 
1 1 1    2    5   51 o  122.667   6.4764  102.263   10.019  ?   113.393   17.802   97.103   12.122  126.676   10.477  118.658   7.6162 8.018448 12.95286     ? 
1 1 1    2    5   52 o   43.890   9.2736   14.349   5.8611  ?    12.375   7.8114   16.893   8.8663   40.807   12.813   46.972   13.410 -6.165001 18.54721     ? 
1 1 1    2    5   53 o   96.534   5.9146   65.479   7.5892  ?    56.067   10.777   74.735   10.688   89.308   8.9971  103.759   7.6800 -14.45094 11.82919     ? 
1 1 1    2    5   54 o   40.939   6.4219   10.122   5.0084  ?   -7.8462   7.2338   26.666   6.9412   20.404   9.7002   61.473   8.4183 -41.06910 12.84374     ? 
1 1 1    2    5   55 o   29.986   8.7069   3.1566   5.6198  ?    6.4709   8.5828   0.6693   7.4352   33.454   13.121   26.518   11.449 6.936340 17.41372     ? 
1 1 1    2    5   56 o   73.281   7.0801   39.773   6.9161  ?    41.075   10.425   38.750   9.2431   73.989   10.504   72.572   9.4956 1.417061 14.16014     ? 
1 1 1    2    5   57 o   50.149   8.5067   20.595   5.6883  ?    24.284   8.1716   17.126   7.9230   55.053   11.440   45.244   12.593 9.808952 17.01345     ? 
1 1 1    2    5   58 o   32.893   8.2244   6.3940   5.2023  ?    15.275   7.6619  -1.2024   7.0862   42.300   12.578   23.486   10.599 18.81374 16.44876     ? 
1 1 1    2    6    0 o  292.697   6.6560  576.460   26.070  180.000  575.715   36.892  577.203   36.844  292.506   9.4253  292.887   9.4007 0.000000 0.000000  0.12 
1 1 1    2    6    1 o  454.831   5.5622  1385.74   32.858  247.200  1379.61   41.523  1396.00   53.742  453.505   6.8263  456.156   8.7837 -2.650726 11.12440  0.89 
1 1 1    2    6    2 o  1804.68   15.588 21924.43  373.631  124.200 21656.54  567.780 22129.03  496.211  1794.64   23.587  1814.71   20.386 -20.07349 31.17613  1.00 
1 1 1    2    6    3 o  619.741   6.2769  2576.52   52.173   16.400  2621.42   74.125  2532.43   73.448  625.092   8.8409  614.389   8.9127 10.70300 12.55384  0.97 
1 1 1    2    6    4 o  761.114   7.1249  3886.70   72.736  240.900  3867.72  102.706  3905.79  103.024  759.249   10.085  762.978   10.067 -3.729004 14.24986  0.96 
1 1 1    2    6    5 o  579.275   6.0485  2251.09   46.995  177.200  2237.52   66.363  2264.74   66.561  577.524   8.5670  581.026   8.5408 -3.502380 12.09705  0.95 
1 1 1    2    6    6 o  885.258   7.9254  5258.40   94.104  180.900  5217.86  132.736  5299.37  133.433  881.827   11.222  888.689   11.194 -6.862122 15.85080  0.98 
1 1 1    2    6    7 o  548.747   6.3747  2024.98   46.446  101.800  2055.07   61.712  1985.67   70.537  553.475   8.3128  544.020   9.6667 9.454712 12.74947  0.92 
1 1 1    2    6    8 o  144.889   4.6837  141.738   8.9865  333.200  147.222   11.935  134.558   13.656  148.150   6.0062  141.629   7.1884 6.520615 9.367387  0.78 
1 1 1    2    6    9 f  1340.54   11.944 12074.67  212.580  290.100 12099.06  281.461 12042.29  324.348  1342.27   15.633  1338.81   18.062 3.452026 23.88807  0.99 
1 1 1    2    6   10 o  1404.16   13.301 13251.96  250.503  280.800 13324.00  355.041 13180.54  353.494  1407.96   18.800  1400.35   18.820 7.603760 26.60156  0.99 
1 1 1    2    6   11 o  684.103   8.1323  3121.87   70.343  293.700  3201.05  122.607  3083.02   85.884  690.417   13.240  677.789   9.4470 12.62811 16.26454  0.96 
1 1 1    2    6   12 o  659.013   7.0443  2911.71   61.619   18.600  2940.31   94.400  2890.48   81.336  661.786   10.635  656.240   9.2405 5.546204 14.08854  0.98 
1 1 1    2    6   13 o  722.855   8.5188  3525.73   77.973   54.700  3557.13   95.851  3464.31  134.070  727.851   9.8181  717.858   13.924 9.992981 17.03757  0.97 
1 1 1    2    6   14 o  739.941   7.5856  3677.31   74.506   58.400  3687.35  113.926  3669.81   98.486  740.727   11.467  739.155   9.9338 1.572266 15.17122  0.95 
1 1 1    2    6   15 o  662.301   6.5569  2946.58   58.247   10.300  2967.97   82.551  2925.37   82.198  664.696   9.2593  659.906   9.2865 4.789917 13.11387  0.97 
1 1 1    2    6   16 o  289.166   5.1235  562.345   19.655  110.700  567.672   26.017  555.262   30.000  290.791   6.6703  287.542   7.7786 3.248810 10.24691  0.96 
1 1 1    2    6   17 o  242.360   4.5910  394.339   14.923  163.500  387.379   21.085  401.324   21.123  240.215   6.5440  244.505   6.4408 -4.289230 9.181927  0.81 
1 1 1    2    6   18 f  124.264   4.4007  103.718   7.3278  228.500   98.346   10.351  109.117   10.376  121.033   6.3758  127.495   6.0673 -6.462250 8.801329  0.88 
1 1 1    2    6   19 f  261.429   4.6540  458.892   16.320  240.200  458.932   23.088  458.851   23.070  261.441   6.5841  261.418   6.5795 0.2294922E-01 9.308088  0.97 
1 1 1    2    6   20 o  201.340   4.5086  272.134   12.173   42.400  279.215   17.250  265.110   17.181  203.952   6.3059  198.730   6.4457 5.222076 9.017272  0.42 
1 1 1    2    6   21 o  680.260   6.6794  3109.79   60.944  270.300  3135.61   86.407  3084.22   85.971  683.073   9.4310  677.448   9.4613 5.625488 13.35889  0.98 
1 1 1    2    6   22 o  193.849   4.5212  252.202   11.755   66.600  256.471   16.668  247.979   16.579  195.482   6.3571  192.217   6.4304 3.264969 9.042310  0.85 
1 1 1    2    6   23 o   98.315   4.9050   64.475   6.4337  307.400   61.267   8.5856   68.584   9.7162   95.545   6.6994  101.084   7.1662 -5.539055 9.810031  0.38 
1 1 1    2    6   24 o  546.698   6.3916  2001.62   46.386   12.000  2043.62   71.213  1970.67   61.134  551.619   9.6248  541.777   8.4127 9.842529 12.78323  0.97 
1 1 1    2    6   25 o  105.466   5.3307   74.680   7.5274   56.200   80.629   10.735   68.925   10.558  109.602   7.3022  101.329   7.7682 8.272537 10.66145  0.90 
1 1 1    2    6   26 o  386.891   5.5823  1003.03   28.682   42.300  992.457   37.892  1017.22   43.891  384.532   7.3467  389.251   8.4067 -4.719452 11.16454  0.92 
1 1 1    2    6   27 o  245.254   6.1322  406.064   19.715  219.300  393.167   31.133  414.699   25.474  241.953   9.5931  248.555   7.6410 -6.601654 12.26432  0.87 
1 1 1    2    6   28 o  821.317   8.1844  4530.83   89.208  268.400  4507.96  117.762  4561.62  136.655  819.027   10.720  823.608   12.370 -4.581238 16.36877  0.99 
1 1 1    2    6   29 o  493.916   6.1604  1640.32   40.378  290.900  1651.33   53.452  1625.68   61.623  495.904   8.0360  491.929   9.3393 3.974304 12.32073  0.97 
1 1 1    2    6   30 o  251.125   5.1783  424.136   17.241   11.600  428.403   22.783  418.417   26.374  252.628   6.7237  249.623   7.8772 3.004135 10.35655  0.77 
1 1 1    2    6   31 o  390.351   5.2368  1023.21   27.418  282.200  1016.61   38.714  1029.85   38.838  389.087   7.4181  391.615   7.3938 -2.528137 10.47358  0.93 
1 1 1    2    6   32 o  436.047   5.4452  1277.06   31.845  196.600  1298.31   45.188  1256.10   44.885  439.652   7.6628  432.441   7.7383 7.211365 10.89038  0.97 
1 1 1    2    6   33 o  447.919   5.5027  1347.93   33.057  126.600  1371.11   46.888  1325.02   46.614  451.752   7.7381  444.086   7.8257 7.665955 11.00541  0.96 
1 1 1    2    6   34 o  506.419   5.7907  1723.82   39.334  207.700  1727.92   55.651  1719.72   55.602  507.022   8.1832  505.817   8.1954 1.205780 11.58146  0.97 
1 1 1    2    6   35 o  360.490   5.1573  873.396   24.934  196.900  891.175   35.381  855.853   35.145  364.140   7.2440  356.840   7.3428 7.299835 10.31468  0.93 
1 1 1    2    6   36 o   49.892   8.1971   17.537   5.4361  317.000   13.301   7.6785   21.795   7.6971   43.838   12.467   55.946   10.646 -12.10819 16.39411  0.90 
1 1 1    2    6   37 o  347.776   5.5186  810.763   25.507  ?   837.439   39.067  790.945   33.674  352.668   8.2589  342.884   7.3220 9.784241 11.03726     ? 
1 1 1    2    6   38 o  263.210   6.3727  473.224   21.930  ?   497.521   28.461  437.716   34.406  271.813   7.8064  254.607   10.075 17.20549 12.74532     ? 
1 1 1    2    6   39 o   93.055   7.1018   62.022   8.0180  ?    49.807   14.034   67.943   9.7696   85.669   12.213  100.441   7.2517 -14.77261 14.20364     ? 
1 1 1    2    6   40 o   93.243   5.8952   58.177   7.2575  ?    61.588   11.448   55.885   9.3844   95.461   8.9406   91.025   7.6863 4.435593 11.79040     ? 
1 1 1    2    6   41 o   35.414   8.6586   7.7205   5.0441  ?    9.2062   6.9906   6.1069   7.2854   37.351   12.163   33.476   12.327 3.874443 17.31728     ? 
1 1 1    2    6   42 o  243.253   5.2566  400.321   16.966  ?   395.188   25.874  404.193   22.472  241.751   7.9793  244.755   6.8453 -3.003632 10.51323     ? 
1 1 1    2    6   43 o   50.858   7.3738   18.105   4.9492  ?    23.323   7.0942   13.157   6.9079   58.601   9.0256   43.115   11.663 15.48544 14.74750     ? 
1 1 1    2    6   44 o  148.606   4.9091  149.427   9.7800  ?   155.950   13.909  143.049   13.754  151.835   6.8296  145.377   7.0538 6.457413 9.818282     ? 
1 1 1    2    6   45 o   96.282   5.3915   63.139   6.9379  ?    57.537   9.8694   68.612   9.7549   91.987   7.9991  100.577   7.2310 -8.590324 10.78296     ? 
1 1 1    2    6   46 o  128.321   5.0846  112.018   8.7378  ?   105.070   12.373  118.930   12.341  124.293   7.4218  132.350   6.9520 -8.057495 10.16918     ? 
1 1 1    2    6   47 o  108.808   5.2743   80.644   7.6943  ?    83.955   10.974   77.442   10.791  111.025   7.3694  106.591   7.5475 4.433670 10.54857     ? 
1 1 1    2    6   48 o   32.490   6.1687   1.5369   4.4248  ?  -15.8811   6.4193   17.304   6.1075   15.639   7.7817   49.342   9.5737 -33.70242 12.33741     ? 
1 1 1    2    6   49 o   37.059   7.9944   9.0383   4.6670  ?    14.803   6.7747   3.8313   6.4385   45.089   11.241   29.030   11.370 16.05929 15.98886     ? 
1 1 1    2    6   50 f  100.258   7.3952   72.131   9.6192  ?    77.939   12.487   63.653   15.086  106.009   8.7818   94.507   11.901 11.50220 14.79030     ? 
1 1 1    2    6   51 o   31.430   8.8503   4.5127   5.2234  ?    4.8795   9.6334   4.3599   6.2166   33.779   13.680   29.081   11.233 4.697798 17.70067     ? 
1 1 1    2    6   52 o   34.864   8.4900   8.3389   4.9054  ?    5.8229   7.2806   10.431   6.6384   31.976   12.205   37.753   11.805 -5.777353 16.97994     ? 
1 1 1    2    6   53 o   21.194   6.9553  -5.9784   4.6486  ?   -9.0025   5.9842  -1.3769   7.3817   17.379   8.4060   25.008   11.083 -7.629511 13.91057     ? 
1 1 1    2    6   54 o   48.705   8.6299   18.835   5.8996  ?    11.270   8.6955   25.288   8.0307   39.128   13.570   58.281   10.666 -19.15290 17.25981     ? 
1 1 1    2    6   55 o   78.492   7.6975   48.615   7.2736  ?    33.518   11.223   59.549   9.5508   65.103   13.302   91.881   7.7498 -26.77815 15.39500     ? 
1 1 1    2    6   56 o   52.804   8.4451   21.293   6.1454  ?    32.493   9.3579   12.800   8.1489   65.740   10.613   39.869   13.140 25.87064 16.89011     ? 
1 1 1    2    6   57 o   24.678   7.5076   0.5334   4.6655  ?   -3.2595   6.6472   4.2160   6.5498   21.463   9.9039   27.892   11.286 -6.429129 15.01513     ? 
1 1 1    2    6   58 o   32.685   8.4284   8.0705   5.1092  ?    3.3778   7.4232   12.295   7.0428   27.458   11.636   37.911   12.197 -10.45243 16.85672     ? 
1 1 1    2    7    0 o  1120.19   15.473  8365.22  200.665  180.000  8298.85  231.028  8569.14  404.931  1111.80   15.499  1128.58   26.784 0.000000 0.000000  1.00 
1 1 1    2    7    1 o  176.400   5.1324  208.334   10.987  152.900  207.803   13.004  209.659   20.539  176.016   5.5079  176.783   8.6618 -0.7675323 10.26471  0.55 
1 1 1    2    7    2 o  674.797   6.6100  3054.67   59.823  150.600  3010.08   84.213  3100.11   84.999  669.825   9.3733  679.769   9.3224 -9.944702 13.21990  0.98 
1 1 1    2    7    3 o  1132.96   9.5907  8615.24  145.744  188.000  8619.37  206.155  8611.12  206.071  1133.23   13.563  1132.69   13.564 0.5422363 19.18144  0.98 
1 1 1    2    7    4 o  1033.65   10.859  7111.05  141.676   22.500  7354.97  248.314  6993.32  172.509  1046.50   17.690  1020.80   12.599 25.70258 21.71846  0.99 
1 1 1    2    7    5 o  493.495   6.0398  1632.18   39.575   14.200  1622.21   52.303  1645.52   60.530  491.748   7.9298  495.243   9.1122 -3.495422 12.07952  0.94 
1 1 1    2    7    6 o  802.185   8.0036  4329.94   85.267   34.400  4404.38  113.455  4233.32  129.255  810.167   10.441  794.203   12.134 15.96472 16.00721  0.98 
1 1 1    2    7    7 o  851.733   8.3274  4871.90   94.173  197.200  4890.42  124.758  4847.37  143.578  853.662   10.896  849.804   12.596 3.858337 16.65487  0.99 
1 1 1    2    7    8 o  153.517   4.6789  157.621   9.5473  270.700  154.680   12.623  161.551   14.594  151.852   6.1977  155.183   7.0114 -3.331024 9.357901  0.78 
1 1 1    2    7    9 o  759.184   8.2320  3868.96   83.825  313.200  3857.94  118.432  3880.02  118.662  758.100   11.647  760.268   11.636 -2.167480 16.46397  0.98 
1 1 1    2    7   10 o  567.714   7.2826  2140.07   52.297  183.900  2232.96   91.454  2094.94   63.749  576.690   11.823  558.739   8.5062 17.95099 14.56517  0.97 
1 1 1    2    7   11 o  740.190   7.5769  3675.14   74.435  135.400  3702.44  114.010  3654.86   98.269  742.523   11.447  737.858   9.9293 4.665222 15.15373  0.99 
1 1 1    2    7   12 o  560.767   6.8986  2111.54   51.888  137.700  2115.76   73.439  2107.34   73.323  561.326   9.7541  560.208   9.7582 1.118347 13.79727  0.97 
1 1 1    2    7   13 o  934.853   8.9391  5870.89  110.909  126.100  5914.30  169.888  5838.65  146.415  937.690   13.508  932.017   11.712 5.672974 17.87822  0.98 
1 1 1    2    7   14 f  216.401   4.8826  314.443   14.019  173.200  313.755   21.448  314.956   18.524  216.180   7.3970  216.623   6.3753 -0.4430847 9.765278  0.89 
1 1 1    2    7   15 o  575.831   6.0746  2227.48   46.917  144.200  2211.84   66.243  2243.22   66.460  573.801   8.6070  577.862   8.5746 -4.060547 12.14927  0.97 
1 1 1    2    7   16 f  446.573   5.8477  1342.87   34.650   81.800  1362.73   45.950  1316.70   52.757  450.464   7.6051  442.681   8.8852 7.782745 11.69546  0.95 
1 1 1    2    7   17 f  276.121   4.6960  511.894   17.392  245.200  510.356   24.597  513.433   24.595  275.706   6.6515  276.537   6.6309 -0.8307495 9.392053  0.27 
1 1 1    2    7   18 o  230.874   4.5696  357.883   14.151   34.900  358.461   20.026  357.306   19.999  231.060   6.4615  230.688   6.4634 0.3725281 9.139287  0.81 
1 1 1    2    7   19 o  238.505   4.5994  381.888   14.713   74.000  376.289   20.806  387.488   20.808  236.755   6.5519  240.256   6.4569 -3.500702 9.198864  0.14 
1 1 1    2    7   20 f  355.042   5.4092  846.450   25.493  129.500  845.975   33.710  847.084   38.962  354.960   7.0803  355.124   8.1796 -0.1636353 10.81837  0.95 
1 1 1    2    7   21 o  390.642   5.5978  1027.13   29.013  352.100  1041.74   38.461  1007.85   44.196  393.911   7.2794  387.374   8.5060 6.537140 11.19562  0.94 
1 1 1    2    7   22 f  232.662   5.7126  368.187   16.739  260.800  377.771   20.561  349.351   28.825  237.256   6.4611  228.068   9.4229 9.187943 11.42530  0.82 
1 1 1    2    7   23 o  824.609   8.1984  4563.10   89.728  204.500  4524.18  118.384  4615.63  137.550  820.603   10.756  828.614   12.376 -8.011169 16.39670  0.98 
1 1 1    2    7   24 o   91.335   5.4440   56.059   6.6603   42.700   52.949   9.4486   59.131   9.3900   88.811   7.9319   93.858   7.4588 -5.047546 10.88799  0.66 
1 1 1    2    7   25 o  384.819   6.6437  991.583   33.598   99.800  980.289   43.256  1008.76   53.344  382.115   8.4396  387.523   10.263 -5.408234 13.28730  0.96 
1 1 1    2    7   26 o  662.438   7.6542  2947.47   67.999  276.200  3019.48   96.913  2877.64   95.435  670.411   10.777  654.465   10.872 15.94623 15.30837  0.97 
1 1 1    2    7   27 o   30.769   7.7401   5.5655   3.9444  324.300   2.7414   7.1464   6.8027   4.7301   29.572   11.850   31.966   9.9601 -2.393326 15.48014  0.64 
1 1 1    2    7   28 o  371.162   5.1462  924.787   25.618   49.400  938.586   36.343  911.158   36.118  373.916   7.2464  368.409   7.3092 5.507141 10.29246  0.94 
1 1 1    2    7   29 o  137.655   5.1594  126.746   9.4293   13.100  124.053   12.417  130.414   14.492  135.943   6.8098  139.366   7.7528 -3.423004 10.31887  0.49 
1 1 1    2    7   30 o  477.709   5.6546  1532.18   36.221  213.400  1479.91   50.830  1586.11   51.627  469.427   8.0729  485.991   7.9200 -16.56485 11.30924  0.98 
1 1 1    2    7   31 f  575.519   6.1306  2225.69   47.325  290.300  2223.95   66.934  2227.43   66.921  575.294   8.6742  575.745   8.6658 -0.4511108 12.26122  0.98 
1 1 1    2    7   32 o  619.494   6.3909  2579.16   53.102  289.800  2548.35   74.840  2610.39   75.357  615.766   9.0613  623.222   9.0148 -7.456482 12.78181  0.96 
1 1 1    2    7   33 o  118.782   4.9703   94.800   7.9159   80.200   97.697   11.196   91.905   11.194  120.600   6.9214  116.964   7.1350 3.635620 9.940528  0.86 
1 1 1    2    7   34 o  248.284   5.2155  415.534   17.169   82.700  405.110   26.173  423.409   22.748  245.504   7.9482  251.064   6.7551 -5.560654 10.43098  0.89 
1 1 1    2    7   35 o  284.508   5.3028  542.659   20.048   2.8000  555.247   30.661  533.258   26.498  287.338   7.9555  281.678   7.0134 5.660004 10.60554  0.94 
1 1 1    2    7   36 o  298.449   6.3551  597.049   24.948  ?   613.462   39.586  586.234   32.133  301.726   9.7814  295.173   8.1161 6.553833 12.71015     ? 
1 1 1    2    7   37 o  296.191   4.9789  590.139   19.778  ?   578.443   27.859  602.024   28.084  293.227   7.0833  299.155   6.9990 -5.928192 9.957876     ? 
1 1 1    2    7   38 o  205.794   6.1255  281.564   16.617  ?   265.443   21.341  306.385   26.481  198.495   8.0157  213.092   9.2648 -14.59676 12.25107     ? 
1 1 1    2    7   39 o   80.056   7.1992   43.401   7.1541  ?    43.329   12.816   43.433   8.6225   79.867   11.964   80.245   8.0111 -0.3777237 14.39833     ? 
1 1 1    2    7   40 o  120.530   5.4700   96.339   8.7545  ?   110.220   13.609   86.541   11.434  127.790   7.9398  113.271   7.5261 14.51970 10.93996     ? 
1 1 1    2    7   41 o  147.969   5.3358  148.184   10.447  ?   149.922   13.742  145.803   16.082  149.087   6.8719  146.852   8.1646 2.234909 10.67167     ? 
1 1 1    2    7   42 o  119.182   5.0681   95.943   8.0868  ?   103.834   11.552   88.361   11.324  124.013   6.9450  114.351   7.3831 9.662140 10.13628     ? 
1 1 1    2    7   43 o   83.385   5.6108   47.172   6.2558  ?    51.750   8.8911   42.684   8.8037   87.434   7.5815   79.336   8.2732 8.097893 11.22159     ? 
1 1 1    2    7   44 o  144.893   4.9503  142.169   9.6199  ?   142.367   13.688  141.977   13.522  144.984   7.0389  144.801   6.9623 0.1832886 9.900534     ? 
1 1 1    2    7   45 o  133.134   5.0474  120.317   9.0085  ?   116.575   12.789  124.002   12.691  131.048   7.2760  135.219   6.9974 -4.171341 10.09473     ? 
1 1 1    2    7   46 o  136.809   5.0101  127.235   9.1875  ?   122.684   13.044  131.717   12.943  134.341   7.2387  139.278   6.9285 -4.936707 10.02014     ? 
1 1 1    2    7   47 o   89.862   6.0606   54.759   7.2208  ?    59.451   11.258   51.479   9.4116   92.985   9.0268   86.738   8.0897 6.247658 12.12126     ? 
1 1 1    2    7   48 o  111.738   6.9349   87.570   10.023  ?    80.335   16.083   92.165   12.817  107.436   11.160  116.041   8.2349 -8.605370 13.86976     ? 
1 1 1    2    7   49 o   64.042   8.7639   28.334   6.8196  ?    35.058   12.389   25.411   8.1684   68.650   13.931   59.434   10.637 9.215912 17.52778     ? 
1 1 1    2    7   50 o   90.196   7.1305   57.711   8.1580  ?    59.296   10.125   54.778   13.773   92.664   8.1464   87.727   11.705 4.936905 14.26091     ? 
1 1 1    2    7   51 o   41.381   9.2379   13.181   5.7474  ?    7.6650   10.775   15.374   6.7946   37.325   14.682   45.437   11.216 -8.112469 18.47587     ? 
1 1 1    2    7   52 o   66.548   6.7548   31.212   6.0225  ?    33.314   8.7131   29.289   8.3337   68.724   9.4524   64.371   9.6521 4.352470 13.50964     ? 
1 1 1    2    7   53 o   50.920   8.9659   19.506   5.9642  ?    17.741   7.5521   22.432   9.7223   48.285   11.768   53.555   13.530 -5.270340 17.93172     ? 
1 1 1    2    7   54 o   21.919   6.8359  -3.5429   4.2708  ?   -9.5931   5.9355   2.9517   6.1497   16.912   8.2248   26.925   10.921 -10.01335 13.67179     ? 
1 1 1    2    7   55 o   27.616   7.9804   2.8170   4.7544  ?    5.8627   7.0461   0.2712   6.4421   30.924   11.954   24.308   10.575 6.615927 15.96085     ? 
1 1 1    2    7   56 o   52.953   8.3396   22.283   5.7951  ?    26.514   8.3841   18.413   8.0192   58.335   11.121   47.572   12.430 10.76289 16.67913     ? 
1 1 1    2    7   57 o   64.454   7.4603   32.227   6.2548  ?    28.165   8.8171   36.343   8.8743   59.283   11.503   69.625   9.5026 -10.34195 14.92062     ? 
1 1 1    2    7   58 o   28.738   7.5459   2.1301   5.0029  ?   -9.5607   7.1621   13.270   6.9913   18.522   9.0140   38.954   12.104 -20.43200 15.09180     ? 
1 1 1    2    8    0 o  1134.19   15.595  8534.10  204.529  180.000  8872.50  414.975  8425.51  235.063  1148.20   26.979  1120.18   15.652 -0.000000 0.000000  1.00 
1 1 1    2    8    1 o  952.474   9.6551  6086.52  106.834  149.000  6083.08  123.358  6096.84  213.686  952.162   9.6590  952.786   16.721 -0.6242676 19.31014  0.97 
1 1 1    2    8    2 o  1068.71   9.1561  7666.44  131.248   40.500  7672.52  185.693  7660.37  185.533  1069.14   12.949  1068.29   12.948 0.8471680 18.31211  0.98 
1 1 1    2    8    3 o  555.285   5.9307  2068.66   44.172  297.200  2072.59   62.490  2064.74   62.447  555.812   8.3822  554.758   8.3923 1.053406 11.86140  0.91 
1 1 1    2    8    4 o  1451.21   12.793 14151.43  246.476  149.600 14162.55  326.203 14136.62  376.273  1452.06   16.749  1450.36   19.342 1.705566 25.58574  0.99 
1 1 1    2    8    5 o  425.106   6.0566  1212.47   34.533  217.900  1196.50   48.733  1228.57   48.940  422.294   8.6037  427.918   8.5267 -5.624054 12.11313  0.94 
1 1 1    2    8    6 o  689.321   8.2056  3192.45   71.548  335.900  3198.52   87.696  3180.36  123.730  690.401   9.4701  688.240   13.403 2.161194 16.41129  0.96 
1 1 1    2    8    7 o  586.945   7.4963  2322.34   55.640  318.200  2342.85   68.300  2281.89   95.936  590.894   8.6176  582.997   12.268 7.897461 14.99260  0.98 
1 1 1    2    8    8 o  1262.66   12.139 10718.26  205.582  292.800 10725.50  290.737 10711.02  290.736  1263.09   17.161  1262.24   17.173 0.8551025 24.27743  0.99 
1 1 1    2    8    9 o  725.957   7.4616  3525.77   71.883  267.600  3621.83  110.652  3455.64   94.552  734.430   11.233  717.485   9.8250 16.94489 14.92330  0.98 
1 1 1    2    8   10 o  511.482   7.0185  1765.76   45.356  170.600  1729.13   78.268  1784.29   55.654  507.362   11.501  515.602   8.0474 -8.239746 14.03702  0.96 
1 1 1    2    8   11 o  238.086   4.9191  379.920   15.549   54.800  383.926   23.805  376.940   20.534  239.167   7.4208  237.005   6.4594 2.162704 9.838270  0.55 
1 1 1    2    8   12 o  383.006   5.4952  982.920   27.952  324.000  971.448   36.919  998.328   42.786  380.420   7.2354  385.592   8.2727 -5.172577 10.99037  0.96 
1 1 1    2    8   13 o  406.152   6.7487  1112.52   36.012  243.800  1129.66   46.659  1087.27   56.638  410.114   8.4821  402.189   10.499 7.925690 13.49734  0.98 
1 1 1    2    8   14 o  142.158   5.0920  135.732   9.7045   46.000  130.801   13.714  140.677   13.735  139.568   7.3258  144.747   7.0742 -5.179489 10.18391  0.93 
1 1 1    2    8   15 f  336.526   5.3449  763.457   23.847  293.600  780.995   31.625  740.343   36.307  341.060   6.9131  331.992   8.1535 9.068359 10.68974  0.88 
1 1 1    2    8   16 o  441.331   5.7980  1304.07   33.971  119.500  1278.53   44.744  1338.81   52.196  436.298   7.6460  446.364   8.7181 -10.06683 11.59597  0.93 
1 1 1    2    8   17 o  269.487   4.6795  487.631   16.915  353.100  487.217   23.919  488.046   23.922  269.372   6.6202  269.602   6.6154 -0.2293091 9.358970  0.86 
1 1 1    2    8   18 o  441.914   5.3801  1311.44   31.890  296.600  1314.44   45.131  1308.45   45.067  442.418   7.6053  441.409   7.6119 1.009888 10.76018  0.94 
1 1 1    2    8   19 o  249.263   4.6320  417.105   15.486   10.100  414.630   21.905  419.579   21.897  248.523   6.5712  250.003   6.5301 -1.480438 9.264071  0.97 
1 1 1    2    8   20 o  346.746   4.9740  807.161   23.133  217.200  815.617   32.784  798.777   32.646  348.555   7.0123  344.936   7.0562 3.619354 9.947958  0.98 
1 1 1    2    8   21 o  656.010   6.5500  2890.08   57.630   39.200  2935.69   81.890  2845.33   81.118  661.140   9.2345  650.880   9.2916 10.26007 13.09999  0.97 
1 1 1    2    8   22 o  266.186   5.1348  479.180   18.108  201.200  502.030   24.150  449.835   27.368  273.509   6.5831  258.862   7.8822 14.64624 10.26969  0.92 
1 1 1    2    8   23 o  955.359   9.1112  6133.29  115.535  329.800  6162.84  176.799  6111.26  152.634  957.190   13.771  953.528   11.934 3.661743 18.22244  0.99 
1 1 1    2    8   24 o  351.728   5.8040  830.537   27.382   41.700  830.926   38.690  830.146   38.757  351.811   8.1991  351.645   8.2172 0.1658325 11.60808  0.96 
1 1 1    2    8   25 o  607.489   6.7739  2472.32   54.627  185.400  2437.29   72.020  2519.79   83.827  602.489   8.9120  612.488   10.204 -9.999023 13.54773  0.98 
1 1 1    2    8   26 o  309.000   5.3025  643.172   21.711  147.100  625.847   33.160  656.172   28.723  305.322   8.0971  312.678   6.8487 -7.356476 10.60509  0.88 
1 1 1    2    8   27 o  416.016   5.7634  1160.23   31.824  309.400  1174.90   48.795  1149.38   41.980  418.265   8.6976  413.767   7.5643 4.497803 11.52679  0.97 
1 1 1    2    8   28 o  215.829   5.0579  311.996   14.484  227.600  317.526   22.265  307.938   19.070  217.468   7.6333  214.189   6.6380 3.278976 10.11586  0.58 
1 1 1    2    8   29 o  652.945   7.6333  2865.11   66.839  284.300  2790.16   93.658  2942.91   95.416  644.239   10.839  661.652   10.751 -17.41302 15.26661  0.93 
1 1 1    2    8   30 o  321.347   4.9846  693.407   21.483   68.400  684.059   30.384  702.752   30.379  319.179   7.0973  323.516   7.0009 -4.336914 9.969166  0.97 
1 1 1    2    8   31 o  366.584   5.1446  902.487   25.296  220.800  898.488   35.789  906.479   35.758  365.771   7.2948  367.397   7.2563 -1.625671 10.28922  0.95 
1 1 1    2    8   32 o  239.870   4.7967  386.414   15.433   65.900  386.120   21.837  386.706   21.813  239.779   6.7899  239.962   6.7773 -0.1825104 9.593446  0.93 
1 1 1    2    8   33 o  346.050   5.0846  804.500   23.601  132.600  801.814   33.375  807.187   33.377  345.471   7.2026  346.629   7.1789 -1.157593 10.16929  0.88 
1 1 1    2    8   34 o   53.476   7.3333   19.695   5.1194   96.000   26.145   7.4470   13.916   7.0493   62.338   8.9065   44.615   11.653 17.72282 14.66665  0.47 
1 1 1    2    8   35 o  295.011   5.3256  584.951   20.873   16.200  583.554   27.661  586.799   31.808  294.653   6.9990  295.368   8.0287 -0.7148438 10.65110  0.91 
1 1 1    2    8   36 o   82.233   6.1095   45.846   6.6539  ?    43.461   10.098   47.677   8.8457   80.299   9.3760   84.168   7.8354 -3.868774 12.21895     ? 
1 1 1    2    8   37 o  310.199   5.7673  648.056   23.990  ?   628.029   33.705  668.620   34.154  305.330   8.2300  315.068   8.0818 -9.737915 11.53468     ? 
1 1 1    2    8   38 o  251.517   5.3773  432.450   17.795  ?   466.196   23.590  387.888   27.108  263.199   6.6821  239.834   8.4267 23.36511 10.75453     ? 
1 1 1    2    8   39 o  300.498   6.1378  608.366   23.293  ?   614.692   40.525  605.245   28.464  301.302   10.027  299.694   7.0810 1.607574 12.27562     ? 
1 1 1    2    8   40 o  141.576   5.3528  135.207   10.040  ?   135.752   15.469  134.811   13.197  141.752   8.1358  141.400   6.9582 0.3527985 10.70555     ? 
1 1 1    2    8   41 o   81.177   6.8394   44.985   7.3828  ?    51.488   10.412   38.410   10.470   87.185   8.9039   75.169   10.384 12.01642 13.67879     ? 
1 1 1    2    8   42 o  157.281   5.2702  166.312   11.020  ?   174.434   16.900  160.304   14.535  160.531   7.8487  154.032   7.0355 6.499496 10.54039     ? 
1 1 1    2    8   43 o   86.527   6.1407   50.533   7.0364  ?    52.990   10.959   48.809   9.1782   88.227   9.2608   84.827   8.0667 3.399399 12.28145     ? 
1 1 1    2    8   44 o  136.010   5.0162  125.395   9.1471  ?   130.033   12.973  120.808   12.900  138.534   6.9815  133.486   7.2047 5.048492 10.03240     ? 
1 1 1    2    8   45 o  123.324   5.0812  103.303   8.4000  ?   108.123   11.952   98.599   11.808  126.193   7.0613  120.455   7.3084 5.738205 10.16244     ? 
1 1 1    2    8   46 o   35.973   8.2602   8.7281   4.5836  ?    10.071   6.5398   7.4312   6.4260   37.975   11.692   33.972   11.672 4.002560 16.52036     ? 
1 1 1    2    8   47 o   63.519   6.8618   27.819   5.8299  ?    27.480   7.9356   28.215   8.5931   63.161   9.3672   63.877   10.030 -0.7159271 13.72356     ? 
1 1 1    2    8   48 f   89.394   6.4154   56.887   7.4218  ?    44.813   11.218   66.286   9.8975   80.295   10.416   98.494   7.4919 -18.19926 12.83075     ? 
1 1 1    2    8   49 o  103.423   6.3460   74.228   8.8021  ?    72.644   12.370   75.852   12.527  102.290   9.0163  104.556   8.9326 -2.266693 12.69193     ? 
1 1 1    2    8   50 o   81.288   6.6420   46.487   7.1476  ?    48.414   9.5130   43.989   10.831   83.536   8.4902   79.039   10.217 4.497192 13.28396     ? 
1 1 1    2    8   51 o   88.080   7.2730   53.402   8.0419  ?    60.856   14.475   50.075   9.6718   91.556   11.787   84.604   8.5230 6.951996 14.54593     ? 
1 1 1    2    8   52 o   48.581   7.9267   17.503   5.3650  ?    10.093   7.5600   25.020   7.6148   37.644   12.663   59.518   9.5387 -21.87437 15.85330     ? 
1 1 1    2    8   53 o   41.512   9.8310   12.760   6.0346  ?    12.617   7.0897   13.136   11.497   40.714   12.098   42.311   15.499 -1.597557 19.66193     ? 
1 1 1    2    8   54 o   46.812   13.228   15.802   13.135  ?    22.441   16.002   2.0878   22.999   51.499   18.362   42.124   19.045 9.374626 26.45540     ? 
1 1 1    2    8   55 o   38.937   9.0571   12.119   5.5024  ?    13.239   7.4354   10.763   8.1812   40.595   12.461   37.278   13.147 3.316711 18.11411     ? 
1 1 1    2    8   56 o   31.329   8.3212   6.6059   4.8716  ?    3.7370   6.9895   9.3163   6.7936   28.023   11.536   34.635   11.995 -6.612135 16.64249     ? 
1 1 1    2    8   57 o   19.938   6.5893  -5.5050   4.4582  ?   -0.8174   6.5046  -9.6579   6.1224   22.991   10.283   16.884   8.2427 6.106163 13.17867     ? 
1 1 1    2    9    0 o  1014.74   15.232  6907.17  195.121  360.000  6870.59  238.549  6981.13  339.169  1011.18   17.600  1018.31   24.865 0.000000 0.000000  1.00 
1 1 1    2    9    1 o  248.248   7.3609  423.878   19.475  132.400  430.799   21.818  396.749   43.197  253.413   6.4188  243.082   13.249 10.33130 14.72180  0.74 
1 1 1    2    9    2 o  1014.18   13.576  6876.56  137.417  134.900  6857.24  150.385  6974.32  338.266  1010.75   11.093  1017.62   24.783 -6.871582 27.15193  0.98 
1 1 1    2    9    3 o  507.811   6.9621  1737.61   44.705   63.800  1751.82   54.864  1709.55   77.118  510.972   8.0050  504.650   11.393 6.321655 13.92419  0.92 
1 1 1    2    9    4 o  195.252   5.3158  248.837   13.198  284.600  235.137   16.063  277.303   23.155  187.217   6.3967  203.287   8.4920 -16.07004 10.63168  0.80 
1 1 1    2    9    5 o  1037.70   10.967  7231.58  143.836   13.000  7222.11  176.034  7250.60  249.496  1037.03   12.656  1038.37   17.914 -1.341553 21.93317  0.98 
1 1 1    2    9    6 o  763.128   9.2347  3908.83   92.567  104.800  3897.00  119.298  3926.74  146.740  761.799   11.675  764.456   14.311 -2.656311 18.46940  0.94 
1 1 1    2    9    7 o  670.035   7.6055  3014.47   68.350  177.400  2990.43   96.362  3038.80   96.965  667.347   10.765  672.724   10.746 -5.377075 15.21097  0.98 
1 1 1    2    9    8 o  192.232   4.4301  247.951   11.422   7.4000  249.451   16.154  246.451   16.153  192.814   6.2463  191.650   6.2838 1.163544 8.860151  0.79 
1 1 1    2    9    9 o  238.101   5.5624  379.611   16.749   14.500  383.361   29.076  377.749   20.489  238.943   9.0723  237.259   6.4384 1.684204 11.12471  0.85 
1 1 1    2    9   10 o   48.252   5.9695   16.250   3.5338   68.200   14.958   6.0541   16.918   4.3521   46.296   10.039   50.208   6.4626 -3.911808 11.93906  0.73 
1 1 1    2    9   11 o  108.396   4.7545   79.294   6.8250  162.800   81.768   9.0453   76.023   10.400  110.378   6.1096  106.414   7.2864 3.964645 9.508903  0.49 
1 1 1    2    9   12 o  588.822   6.6107  2326.42   51.677  163.700  2353.08   79.134  2306.60   68.236  591.679   9.9713  585.964   8.6820 5.715332 13.22133  0.99 
1 1 1    2    9   13 o  348.075   5.3756  817.061   24.801  226.200  790.167   37.765  837.456   32.887  342.978   8.2092  353.172   6.9425 -10.19406 10.75124  0.94 
1 1 1    2    9   14 o  160.526   4.4079  173.006   9.4882  301.100  168.087   13.408  177.939   13.428  158.238   6.3174  162.814   6.1490 -4.575485 8.815868  0.78 
1 1 1    2    9   15 f  188.099   4.8741  238.972   12.131  115.900  246.762   16.046  228.583   18.531  191.719   6.2401  184.480   7.4892 7.239532 9.748130  0.85 
1 1 1    2    9   16 o  264.829   5.0584  472.183   17.760  103.000  479.072   23.492  462.995   27.131  267.118   6.5568  262.541   7.7045 4.577606 10.11687  0.94 
1 1 1    2    9   17 o  368.904   5.0524  913.707   24.997  185.400  934.109   35.479  893.598   35.224  372.996   7.0915  364.812   7.1985 8.184174 10.10484  0.96 
1 1 1    2    9   18 o   86.605   4.8771   50.421   5.6152  233.800   50.851   7.4780   49.865   8.5025   87.036   6.4057   86.175   7.3560 0.8612213 9.754116  0.58 
1 1 1    2    9   19 o  147.321   4.4532  145.670   8.7970   37.100  150.403   12.496  141.020   12.387  149.695   6.2234  144.947   6.3711 4.747238 8.906320  0.66 
1 1 1    2    9   20 o  298.512   5.1961  595.989   20.595   53.900  613.089   31.640  583.416   27.130  302.197   7.8058  294.828   6.8605 7.369202 10.39214  0.97 
1 1 1    2    9   21 o  277.551   5.4651  517.112   20.345  101.900  517.261   28.873  516.965   28.672  277.590   7.7546  277.512   7.7029 0.7778931E-01 10.93017  0.93 
1 1 1    2    9   22 o  735.776   7.5974  3637.79   74.198  145.200  3633.36  113.365  3641.10   98.138  735.289   11.495  736.264   9.9375 -0.9750366 15.19482  0.98 
1 1 1    2    9   23 o  145.567   5.8359  148.832   10.516  292.000  124.109   18.003  161.637   12.956  135.933   9.8740  155.200   6.2237 -19.26692 11.67174  0.67 
1 1 1    2    9   24 o  132.555   5.2803  118.043   9.3721   50.600  109.767   13.222  126.399   13.286  127.878   7.7087  137.232   7.2181 -9.353844 10.56061  0.81 
1 1 1    2    9   25 o  773.002   7.8482  4014.30   80.546  324.000  4009.74  106.561  4020.38  123.022  772.595   10.283  773.409   11.859 -0.8136597 15.69642  0.99 
1 1 1    2    9   26 o  607.099   6.8172  2478.28   54.915  318.800  2459.40   83.880  2492.44   72.649  604.999   10.337  609.199   8.8909 -4.200684 13.63434  0.97 
1 1 1    2    9   27 o  418.986   5.7771  1181.81   32.110   78.200  1158.14   48.924  1199.73   42.560  415.248   8.7839  422.724   7.5062 -7.476227 11.55426  0.91 
1 1 1    2    9   28 o  400.956   5.2749  1079.38   28.368  259.300  1074.77   40.126  1083.98   40.111  400.099   7.4772  401.812   7.4424 -1.713074 10.54975  0.97 
1 1 1    2    9   29 f  841.192   8.3405  4759.32   93.122  184.300  4752.85  123.088  4767.97  142.402  840.713   10.915  841.671   12.614 -0.9577637 16.68104  0.99 
1 1 1    2    9   30 o  383.499   5.2076  987.746   26.786  121.900  978.141   37.839  997.394   37.924  381.628   7.3922  385.370   7.3369 -3.741699 10.41515  0.95 
1 1 1    2    9   31 o  210.324   4.7498  297.045   13.398  206.900  302.589   18.974  291.531   18.922  212.284   6.6636  208.365   6.7705 3.919189 9.499658  0.87 
1 1 1    2    9   32 o  589.316   6.2191  2335.23   49.159  116.900  2330.97   69.516  2339.48   69.526  588.778   8.8026  589.854   8.7878 -1.076233 12.43828  0.97 
1 1 1    2    9   33 o  391.022   5.2630  1027.46   27.603  105.000  1026.10   39.076  1028.81   38.997  390.762   7.4555  391.281   7.4305 -0.5194397 10.52598  0.97 
1 1 1    2    9   34 o  317.543   5.4146  677.498   22.801  332.900  681.283   35.016  674.711   30.044  318.252   8.2031  316.834   7.0696 1.417725 10.82913  0.94 
1 1 1    2    9   35 o  335.456   5.8522  757.419   26.327  ?   750.204   37.458  764.463   37.011  333.865   8.3646  337.048   8.1869 -3.183105 11.70438     ? 
1 1 1    2    9   36 o  382.844   6.5451  1001.76   31.520  ?   948.461   54.342  1028.79   38.694  374.690   10.813  390.997   7.3781 -16.30774 13.09013     ? 
1 1 1    2    9   37 o  135.397   6.4658  126.398   11.399  ?   137.568   14.874  110.504   17.744  142.916   7.7595  127.877   10.345 15.03906 12.93162     ? 
1 1 1    2    9   38 o   64.065   6.3699   27.802   5.4449  ?    24.434   7.6706   31.222   7.7303   60.117   9.5129   68.012   8.4739 -7.895878 12.73975     ? 
1 1 1    2    9   39 o  314.995   5.4674  667.366   22.850  ?   683.429   35.171  655.633   30.058  318.136   8.2422  311.855   7.1858 6.281342 10.93481     ? 
1 1 1    2    9   40 o  104.725   5.7219   74.887   7.9156  ?    69.167   12.019   79.268   10.519  101.075   8.8652  108.374   7.2366 -7.299530 11.44375     ? 
1 1 1    2    9   41 o   53.539   7.8387   21.158   5.4430  ?    26.305   7.1381   14.007   8.4134   62.317   8.5398   44.761   13.147 17.55613 15.67743     ? 
1 1 1    2    9   42 o   17.331   5.8143  -6.3626   3.6493  ?   -5.2028   5.1564  -7.5266   5.1654   18.060   8.4632   16.603   7.9749 1.456533 11.62864     ? 
1 1 1    2    9   43 o   97.608   5.3644   64.730   7.0047  ?    69.934   9.8922   59.496   9.9201  101.596   7.2593   93.619   7.9000 7.976204 10.72879     ? 
1 1 1    2    9   44 o   38.263   7.5488   9.9962   4.5189  ?    2.7890   6.5531   16.531   6.2398   28.257   11.339   48.268   9.9681 -20.01117 15.09764     ? 
1 1 1    2    9   45 o   43.570   7.9299   13.651   4.6692  ?    14.604   6.5277   12.653   6.6814   45.103   10.909   42.036   11.512 3.066528 15.85980     ? 
1 1 1    2    9   46 o  151.185   4.9885  155.577   10.115  ?   157.957   14.339  153.220   14.272  152.348   7.0171  150.022   7.0924 2.325424 9.977093     ? 
1 1 1    2    9   47 o  103.723   6.7034   73.340   9.1992  ?    69.795   11.943   78.511   14.425  100.851   8.8287  106.595   10.089 -5.743454 13.40673     ? 
1 1 1    2    9   48 o   57.560   7.8599   23.828   5.8279  ?    22.597   7.8517   25.338   8.6967   55.962   10.852   59.159   11.373 -3.196941 15.71977     ? 
1 1 1    2    9   49 o   43.714   8.8168   12.238   5.9804  ?    3.9925   7.8561   23.600   9.2222   31.002   12.424   56.426   12.513 -25.42360 17.63363     ? 
1 1 1    2    9   50 o   19.112   6.2787  -4.3840   3.8723  ?   -4.3377   5.5809  -4.4270   5.3774   19.371   8.9864   18.853   8.7712 0.5187588 12.55744     ? 
1 1 1    2    9   51 o   59.792   9.0993   25.265   6.6924  ?    33.170   12.072   21.757   8.0413   65.557   14.144   54.028   11.452 11.52911 18.19865     ? 
1 1 1    2    9   52 o   37.369   8.1864   9.9519   4.7893  ?    14.572   6.7754   5.3379   6.7707   44.002   11.391   30.736   11.761 13.26531 16.37271     ? 
1 1 1    2    9   53 o   27.428   8.0240   2.5061   4.6932  ?    2.1356   5.9568   3.1126   7.6210   25.728   10.627   29.128   12.025 -3.400331 16.04798     ? 
1 1 1    2    9   54 o   31.344   7.3242   4.1415   4.5466  ?   -5.2519   6.3613   13.951   6.5006   20.103   9.4142   42.586   11.223 -22.48264 14.64842     ? 
1 1 1    2    9   55 o   43.009   8.6762   14.851   5.2838  ?    17.082   7.5929   12.756   7.3575   46.109   12.118   39.909   12.420 6.199360 17.35238     ? 
1 1 1    2    9   56 o   46.332   8.6807   17.899   5.5247  ?    15.375   7.8482   20.377   7.7784   42.708   12.738   49.955   11.797 -7.247738 17.36136     ? 
1 1 1    2    9   57 o   52.112   8.3992   22.778   5.8247  ?    29.286   8.4275   16.825   8.0595   60.389   10.801   43.835   12.866 16.55370 16.79846     ? 
1 1 1    2   10    0 o  629.187   12.763  2660.42  107.608   0.0000   0.0000   0.0000  2660.42  107.608  629.187   12.763  629.187   12.763 -0.000000 0.000000  1.00 
1 1 1    2   10    1 o  449.348   8.0795  1302.80   36.421  266.500  1277.12   39.748  1437.24   90.940  436.279   6.7925  462.417   14.662 -26.13766 16.15910  0.96 
1 1 1    2   10    2 o  559.482   7.2596  2090.42   51.349  196.600  2068.46   62.715  2135.08   89.437  555.152   8.4224  563.812   11.827 -8.660767 14.51912  0.95 
1 1 1    2   10    3 o  850.323   8.9001  4857.68  101.506   87.200  4809.63  143.046  4906.42  144.062  846.085   12.605  854.560   12.568 -8.475586 17.80025  0.98 
1 1 1    2   10    4 o  844.674   9.3856  4788.58  100.264   30.600  4815.73  173.829  4775.05  122.739  846.159   15.316  843.188   10.853 2.971252 18.77122  0.96 
1 1 1    2   10    5 o  1027.49   9.5846  7083.36  130.680  241.900  7194.95  200.698  7001.23  172.180  1034.33   14.466  1020.66   12.577 13.67084 19.16919  0.99 
1 1 1    2   10    6 o  436.893   5.7384  1280.52   33.290  156.900  1287.20   50.868  1275.51   44.028  437.860   8.6613  435.926   7.5300 1.934418 11.47688  0.97 
1 1 1    2   10    7 o  736.160   7.5690  3649.79   73.974   41.800  3580.34  112.390  3702.86   98.260  729.863   11.480  742.457   9.8669 -12.59442 15.13791  0.95 
1 1 1    2   10    8 o  719.814   8.4692  3493.43   77.097   32.000  3455.47  133.111  3512.60   94.574  716.544   13.850  723.084   9.7513 -6.539124 16.93834  0.98 
1 1 1    2   10    9 o  262.287   5.6777  462.564   18.821  297.800  460.214   32.590  463.740   23.054  261.729   9.2834  262.846   6.5392 -1.116699 11.35532  0.96 
1 1 1    2   10   10 o  292.125   4.7379  572.880   18.561   16.600  558.423   26.154  587.551   26.346  288.409   6.7608  295.841   6.6394 -7.431763 9.475752  0.88 
1 1 1    2   10   11 o  535.638   6.7374  1928.28   48.405  334.700  1933.80   68.477  1922.76   68.433  536.407   9.5175  534.870   9.5388 1.536255 13.47486  0.94 
1 1 1    2   10   12 o  320.597   5.2336  689.620   22.268   30.900  694.241   34.109  686.187   29.397  321.503   7.9097  319.692   6.8555 1.811371 10.46717  0.91 
1 1 1    2   10   13 o  512.694   6.1852  1766.11   42.088  325.100  1767.45   64.356  1765.10   55.635  512.792   9.3568  512.596   8.0918 0.1963501 12.37040  0.96 
1 1 1    2   10   14 o  588.740   6.6469  2333.65   51.939  172.300  2306.34   79.161  2354.29   68.824  585.604   10.078  591.876   8.6694 -6.271729 13.29387  0.94 
1 1 1    2   10   15 o  126.166   5.1240  106.891   8.6708   47.000  108.138   12.278  105.651   12.247  126.900   7.2135  125.431   7.2792 1.469269 10.24802  0.48 
1 1 1    2   10   16 o  402.016   5.1929  1085.19   28.001  220.600  1083.83   39.597  1086.56   39.602  401.763   7.3480  402.270   7.3396 -0.5068359 10.38570  0.97 
1 1 1    2   10   17 o  237.319   4.5972  378.090   14.633  349.500  373.068   20.678  383.127   20.710  235.739   6.5396  238.899   6.4631 -3.159470 9.194468  0.67 
1 1 1    2   10   18 o  889.214   7.9929  5315.90   95.328  129.000  5378.85  135.373  5253.97  134.262  894.440   11.284  883.988   11.324 10.45239 15.98584  0.99 
1 1 1    2   10   19 f  246.917   4.6427  409.173   15.376   93.200  411.968   21.773  406.392   21.717  247.759   6.5518  246.076   6.5796 1.683228 9.285327  0.66 
1 1 1    2   10   20 o   73.002   5.2713   36.607   5.0385   85.700   41.402   6.7448   30.551   7.5789   78.547   6.4020   67.458   8.3762 11.08887 10.54262  0.73 
1 1 1    2   10   21 f  478.937   6.0345  1543.29   38.377  289.400  1563.53   50.985  1516.83   58.294  482.608   7.8763  475.266   9.1446 7.341827 12.06895  0.98 
1 1 1    2   10   22 o  515.857   6.2705  1790.28   42.937  138.600  1762.17   65.344  1811.64   56.959  512.240   9.5106  519.475   8.1748 -7.235046 12.54106  0.93 
1 1 1    2   10   23 o  278.410   6.1255  519.987   22.443   50.300  522.641   35.379  518.200   29.033  278.974   9.4549  277.846   7.7904 1.127991 12.25093  0.90 
1 1 1    2   10   24 o  799.670   9.1383  4318.98   92.492   92.400  4358.74  113.662  4241.03  159.134  805.492   10.520  793.849   14.945 11.64294 18.27663  0.98 
1 1 1    2   10   25 o  228.004   5.0356  348.119   15.259  152.800  342.945   20.188  355.015   23.307  226.046   6.6584  229.963   7.5562 -3.917633 10.07127  0.66 
1 1 1    2   10   26 o  557.976   6.5189  2084.46   48.251  318.400  2137.29   74.353  2046.03   63.418  564.001   9.8287  551.952   8.5662 12.04932 13.03776  0.98 
1 1 1    2   10   27 o  801.214   9.2008  4330.25   93.076  321.100  4288.04  161.258  4351.33  113.979  797.822   15.069  804.607   10.561 -6.785217 18.40169  0.98 
1 1 1    2   10   28 o  497.363   6.2102  1666.78   40.959  134.500  1627.21   62.431  1696.68   54.271  492.099   9.4585  502.628   8.0500 -10.52805 12.42040  0.96 
1 1 1    2   10   29 o  727.029   8.1112  3557.03   79.097  106.500  3541.61  111.741  3572.50  111.978  725.448   11.484  728.610   11.458 -3.162415 16.22234  0.99 
1 1 1    2   10   30 o  322.243   5.7074  703.076   24.344  200.100  659.931   36.914  736.283   32.384  313.376   8.7821  331.111   7.2918 -17.73560 11.41471  0.94 
1 1 1    2   10   31 o  302.617   4.9489  615.172   20.086  356.700  605.709   28.382  624.668   28.430  300.282   7.0466  304.952   6.9506 -4.670105 9.897759  0.96 
1 1 1    2   10   32 f  251.754   4.8362  425.739   16.331  175.600  425.036   23.126  426.439   23.065  251.545   6.8542  251.962   6.8247 -0.4166260 9.672482  0.85 
1 1 1    2   10   33 o   99.025   5.2308   66.095   6.9284  197.700   61.475   9.9087   70.514   9.6912   95.620   7.7259  102.431   7.0538 -6.810875 10.46161  0.85 
1 1 1    2   10   34 o  321.520   5.3989  696.383   23.059  302.400  704.154   30.659  686.262   34.991  323.652   7.0623  319.387   8.1681 4.264374 10.79788  0.86 
1 1 1    2   10   35 o  223.015   5.1787  333.738   15.349  ?   341.017   23.458  328.289   20.296  225.091   7.7698  220.939   6.8489 4.152054 10.35747     ? 
1 1 1    2   10   36 o  370.651   5.6309  928.149   27.690  ?   905.220   42.108  945.619   36.755  366.481   8.5663  374.822   7.3107 -8.340759 11.26180     ? 
1 1 1    2   10   37 f   49.377   8.4037   17.933   5.5841  ?    21.468   6.9793   11.645   9.3088   56.385   9.2283   42.369   14.047 14.01629 16.80742     ? 
1 1 1    2   10   38 o  130.850   4.9833  115.376   8.7460  ?   116.190   12.392  114.568   12.346  131.311   7.0356  130.389   7.0593 0.9218445 9.966562     ? 
1 1 1    2   10   39 o   24.942   7.3854  -0.8481   4.1333  ?    4.1523   6.9163  -3.6261   5.1552   30.611   11.841   19.272   8.8300 11.33850 14.77084     ? 
1 1 1    2   10   40 o  214.426   5.2003  308.109   14.827  ?   327.831   22.776  293.605   19.533  220.263   7.7093  208.589   6.9815 11.67368 10.40070     ? 
1 1 1    2   10   41 o   94.447   6.7031   60.939   7.9185  ?    61.487   9.6286   59.793   13.919   95.342   7.5294   93.553   11.092 1.788483 13.40614     ? 
1 1 1    2   10   42 o   45.692   7.8672   14.124   4.9625  ?    7.9333   6.5688   22.354   7.5743   35.034   11.803   56.350   10.405 -21.31625 15.73439     ? 
1 1 1    2   10   43 o  102.574   5.3795   71.616   7.3746  ?    78.142   10.393   64.998   10.466  107.355   7.2177   97.793   7.9788 9.562721 10.75898     ? 
1 1 1    2   10   44 o  149.303   5.0041  151.406   10.017  ?   155.257   14.107  147.490   14.226  151.250   6.9537  147.356   7.1978 3.893906 10.00813     ? 
1 1 1    2   10   45 o   58.914   7.0845   24.342   5.4450  ?    21.637   7.7233   27.015   7.6776   55.054   10.845   62.773   9.1186 -7.718956 14.16891     ? 
1 1 1    2   10   46 o   65.351   6.7244   29.974   5.6696  ?    35.997   8.0946   24.174   7.9437   72.483   8.3260   58.219   10.562 14.26440 13.44874     ? 
1 1 1    2   10   47 o   33.345   8.6830   6.3166   5.1559  ?    8.1420   7.3665   4.5637   7.2187   35.635   12.482   31.056   12.074 4.579275 17.36601     ? 
1 1 1    2   10   48 o   63.189   7.4404   28.018   6.0201  ?    38.029   9.0803   20.167   8.0415   73.993   9.1493   52.385   11.736 21.60736 14.88080     ? 
1 1 1    2   10   49 o   80.348   7.2227   44.616   7.3859  ?    42.970   9.0479   47.902   12.787   78.715   8.5697   81.981   11.629 -3.265678 14.44547     ? 
1 1 1    2   10   50 o   46.640   8.3083   16.329   5.1906  ?    16.576   7.5207   16.104   7.1730   46.926   11.924   46.355   11.572 0.5712852 16.61651     ? 
1 1 1    2   10   51 f   52.027   8.9455   23.287   6.4456  ?    9.3796   11.991   28.939   7.6439   39.807   15.537   64.248   8.8702 -24.44064 17.89095     ? 
1 1 1    2   10   52 o   92.638   5.7910   60.223   7.1869  ?    62.223   10.480   58.448   9.8744   94.024   8.3101   91.251   8.0677 2.773392 11.58210     ? 
1 1 1    2   10   53 o   65.952   18.697   48.359   24.272  ?    49.364   27.187   44.413   53.875   69.125   23.993   62.779   28.682 6.345600 37.39376     ? 
1 1 1    2   10   54 o   30.707   8.1133   6.0612   4.5301  ?    7.9775   6.5953   4.3497   6.2331   33.195   11.794   28.219   11.145 4.976685 16.22666     ? 
1 1 1    2   10   55 o   47.531   7.9392   18.175   5.5034  ?    8.5148   7.8951   27.305   7.6755   34.252   12.789   60.810   9.4103 -26.55838 15.87832     ? 
1 1 1    2   10   56 o   24.647   7.5882   0.7721   4.7134  ?   -0.2468   6.7982   1.7153   6.5407   23.970   10.629   25.324   10.832 -1.354628 15.17636     ? 
1 1 1    2   10   57 o   22.688   7.2654  -0.9430   4.7351  ?   -0.9952   7.0665  -0.9004   6.3789   23.155   10.504   22.222   10.040 0.9336491 14.53079     ? 
1 1 1    2   11    0 o   41.303   9.7640   14.701   4.6819  360.000   14.592   8.0922   14.755   5.7401   39.677   15.757   42.930   11.535 -0.000000 0.000000  0.39 
1 1 1    2   11    1 o  389.122   6.2890  1023.84   30.903  167.400  1038.03   37.933  995.826   53.288  393.250   7.1915  384.995   10.319 8.254852 12.57802  0.78 
1 1 1    2   11    2 o  560.531   6.8954  2109.58   51.818   85.000  2202.78   74.092  2020.34   72.497  572.654   9.6462  548.409   9.8558 24.24506 13.79074  0.97 
1 1 1    2   11    3 f   96.733   5.2763   63.111   6.4629  249.600   61.918   11.109   63.722   7.9461   96.023   8.6252   97.444   6.0796 -1.420952 10.55256  0.77 
1 1 1    2   11    4 o  337.014   5.9143  752.846   25.281  216.000  792.741   44.056  733.259   30.870  343.518   9.5616  330.511   6.9635 13.00714 11.82854  0.91 
1 1 1    2   11    5 o  408.602   8.3951  1144.53   36.544   68.900  1087.07   81.366  1159.05   40.902  401.702   15.101  415.502   7.3391 -13.79965 16.79017  0.96 
1 1 1    2   11    6 o  913.818   9.9943  5635.12  115.468   34.400  5589.92  199.585  5657.86  141.565  910.414   16.344  917.223   11.507 -6.808777 19.98853  0.97 
1 1 1    2   11    7 o  549.960   9.4085  2041.46   55.359  156.700  2028.26  123.950  2044.76   61.873  548.185   16.858  551.736   8.3607 -3.551331 18.81695  0.95 
1 1 1    2   11    8 o  130.273   4.6789  113.693   8.0998  126.500  115.663   12.372  112.215   10.715  131.250   7.0278  129.296   6.1788 1.954453 9.357699  0.80 
1 1 1    2   11    9 o  802.116   8.0429  4343.33   85.694  142.700  4445.61  114.311  4212.10  129.483  813.120   10.481  791.112   12.203 22.00769 16.08587  0.96 
1 1 1    2   11   10 o  543.222   6.7873  1983.38   49.453  200.800  1972.87   69.861  1993.94   70.014  541.777   9.6137  544.667   9.5837 -2.889893 13.57458  0.97 
1 1 1    2   11   11 o  496.604   6.8548  1644.71   43.110  260.900  1697.90   75.011  1618.47   52.680  502.360   11.132  490.847   8.0015 11.51233 13.70952  0.97 
1 1 1    2   11   12 o  182.587   5.4499  223.538   12.576  286.300  225.172   21.844  222.729   15.380  183.035   8.8978  182.139   6.2955 0.8962097 10.89973  0.82 
1 1 1    2   11   13 o  393.925   6.3995  1056.93   31.768   80.600  1001.06   54.607  1085.51   39.057  385.802   10.553  402.048   7.2426 -16.24603 12.79892  0.89 
1 1 1    2   11   14 o  475.087   5.5402  1515.80   35.304  233.200  1511.59   49.907  1520.02   49.948  474.425   7.8428  475.749   7.8273 -1.323425 11.08043  0.97 
1 1 1    2   11   15 o  526.570   6.2767  1862.38   43.868  152.500  1859.13   57.975  1866.73   67.097  526.102   8.2158  527.039   9.4915 -0.9375000 12.55343  0.94 
1 1 1    2   11   16 o  694.268   6.7611  3238.96   62.959  153.300  3263.32   89.253  3214.83   88.825  696.868   9.5487  691.667   9.5744 5.200500 13.52211  0.98 
1 1 1    2   11   17 o  630.191   6.3856  2667.21   53.974  241.700  2700.58   76.608  2634.32   76.056  634.107   9.0072  626.275   9.0541 7.831970 12.77127  0.98 
1 1 1    2   11   18 o  673.159   6.6389  3043.28   59.943   61.500  3061.22   84.927  3025.47   84.618  675.137   9.3784  671.182   9.3994 3.955750 13.27790  0.98 
1 1 1    2   11   19 o  373.671   5.1077  937.157   25.598  295.700  952.641   36.304  921.848   36.099  376.741   7.1844  370.599   7.2622 6.142029 10.21542  0.91 
1 1 1    2   11   20 f  350.725   5.7870  825.823   27.223  154.600  824.915   38.595  826.723   38.405  350.532   8.2087  350.918   8.1593 -0.3861084 11.57399  0.95 
1 1 1    2   11   21 o  881.237   8.6030  5231.90  100.664  163.400  5133.00  152.856  5307.65  133.767  873.716   13.043  888.758   11.221 -15.04199 17.20592  0.99 
1 1 1    2   11   22 o  364.984   8.1688  884.141   34.748  278.900  917.520   69.756  873.125   40.074  369.333   14.081  360.635   8.2846 8.697784 16.33751  0.96 
1 1 1    2   11   23 o  530.875   6.3336  1891.63   44.639  257.000  1886.74   59.028  1898.15   68.225  530.121   8.3016  531.628   9.5677 -1.506470 12.66719  0.91 
1 1 1    2   11   24 o  203.736   4.9841  278.457   13.483  335.800  277.478   17.834  279.764   20.601  203.331   6.5390  204.142   7.5237 -0.8107605 9.968202  0.80 
1 1 1    2   11   25 o  321.877   5.3445  694.807   22.827  301.700  700.896   35.004  690.302   30.111  323.077   8.0776  320.677   7.0006 2.400696 10.68906  0.90 
1 1 1    2   11   26 o  154.246   5.1641  158.095   10.573  102.100  170.675   16.398  149.144   13.833  159.436   7.6681  149.056   6.9188 10.37943 10.32813  0.88 
1 1 1    2   11   27 o  327.689   5.4079  721.910   23.508  184.100  715.132   35.928  726.984   31.085  326.311   8.2087  329.067   7.0428 -2.755646 10.81586  0.92 
1 1 1    2   11   28 o  826.397   7.6277  4593.70   84.547  187.600  4550.07  119.251  4637.79  119.886  822.447   10.810  830.348   10.764 -7.900757 15.25538  0.99 
1 1 1    2   11   29 o  185.195   5.1642  231.535   12.654   92.900  238.220   16.721  222.575   19.359  188.363   6.6183  182.028   7.9292 6.334915 10.32830  0.42 
1 1 1    2   11   30 o  121.727   4.8982   99.497   7.9962  351.100  101.836   11.413   97.241   11.207  123.132   6.9102  120.321   6.9440 2.810867 9.796448  0.81 
1 1 1    2   11   31 o  278.257   4.8707  520.138   18.177  211.000  511.685   25.724  528.566   25.688  275.995   6.9488  280.519   6.8272 -4.523529 9.741467  0.96 
1 1 1    2   11   32 o  199.696   4.7495  267.943   12.722  159.300  267.839   17.997  268.047   17.985  199.657   6.7205  199.735   6.7131 -0.7806396E-01 9.498994  0.86 
1 1 1    2   11   33 o  239.916   4.8081  386.837   15.472  334.200  385.553   21.918  388.114   21.845  239.517   6.8223  240.315   6.7771 -0.7975464 9.616270  0.94 
1 1 1    2   11   34 o  140.145   5.9446  133.878   10.568  ?   137.481   13.080  127.104   17.935  142.989   6.8198  137.300   9.7389 5.688980 11.88928     ? 
1 1 1    2   11   35 o  138.950   5.6368  130.015   10.504  ?   133.279   14.919  126.808   14.791  140.684   7.9062  137.217   8.0366 3.467316 11.27359     ? 
1 1 1    2   11   36 o  235.376   5.5542  373.301   17.533  ?   381.355   24.823  365.282   24.767  237.920   7.7784  232.832   7.9306 5.088516 11.10849     ? 
1 1 1    2   11   37 o  308.967   6.0912  640.642   23.852  ?   632.509   29.199  656.954   41.352  306.380   7.1053  311.555   9.8956 -5.175110 12.18230     ? 
1 1 1    2   11   38 o  192.071   4.7930  248.579   12.344  ?   257.590   17.563  239.781   17.353  195.521   6.6968  188.620   6.8590 6.901382 9.586080     ? 
1 1 1    2   11   39 o  238.357   5.9897  383.649   17.950  ?   386.540   31.473  382.255   21.853  238.658   9.8320  238.056   6.8439 0.6022949 11.97940     ? 
1 1 1    2   11   40 o  116.851   5.4930   92.420   8.5094  ?    91.951   13.046   92.767   11.226  116.516   8.3474  117.186   7.1424 -0.6703186 10.98602     ? 
1 1 1    2   11   41 o  150.064   5.3339  151.636   10.618  ?   147.233   13.930  157.741   16.405  147.568   7.0377  152.560   8.0169 -4.991806 10.66773     ? 
1 1 1    2   11   42 o  106.996   5.2113   77.629   7.4715  ?    82.056   10.616   73.284   10.518  110.047   7.1919  103.946   7.5438 6.101158 10.42267     ? 
1 1 1    2   11   43 o   51.309   7.4851   18.972   5.1151  ?    27.589   7.2584   10.471   7.2096   63.615   8.5066   39.003   12.318 24.61175 14.97021     ? 
1 1 1    2   11   44 o  118.898   5.1813   96.260   8.2481  ?   102.393   11.631   90.056   11.698  122.771   7.0632  115.025   7.5825 7.745140 10.36256     ? 
1 1 1    2   11   45 o  154.263   5.0137  162.138   10.365  ?   169.734   14.641  154.506   14.675  157.946   6.9108  150.581   7.2657 7.364868 10.02748     ? 
1 1 1    2   11   46 o   59.773   7.4541   25.062   5.8237  ?    24.572   7.8501   25.661   8.6850   59.681   9.8065   59.864   11.229 -0.1829605 14.90811     ? 
1 1 1    2   11   47 o   27.630   7.7245   2.4304   4.3725  ?    6.0750   6.4869  -0.6043   5.9193   31.917   11.650   23.343   10.147 8.573463 15.44896     ? 
1 1 1    2   11   48 o   23.035   7.2833  -2.2443   4.6113  ?   -2.6093   6.4658  -1.8665   6.5785   22.626   10.176   23.444   10.423 -0.8173790 14.56663     ? 
1 1 1    2   11   49 o   39.045   8.2312   10.845   5.2491  ?    17.508   7.0683   2.6534   7.8379   48.656   11.079   29.434   12.177 19.22182 16.46247     ? 
1 1 1    2   11   50 f   18.284   6.0437  -7.0970   3.8564  ?   -0.8264   5.6187 -12.6820   5.3026   22.283   9.7808   14.286   7.1024 7.997186 12.08750     ? 
1 1 1    2   11   51 o   37.304   8.0808   10.336   5.6864  ?   -9.3154   11.050   17.415   6.6321   26.114   12.286   48.494   10.500 -22.38019 16.16159     ? 
1 1 1    2   11   52 o   49.047   8.1959   18.507   5.3293  ?    15.764   7.7597   20.956   7.3319   45.165   12.422   52.929   10.696 -7.764042 16.39178     ? 
1 1 1    2   11   53 o   18.388   6.1842  -8.2078   4.2879  ?  -13.4585   6.0133  -2.7764   6.1159   15.403   7.6418   21.372   9.7251 -5.969344 12.36831     ? 
1 1 1    2   11   54 o   23.258   7.1288  -1.6207   4.3803  ?    4.2190   6.4386  -6.6524   5.9766   28.207   11.268   18.310   8.7360 9.896465 14.25754     ? 
1 1 1    2   11   55 o   44.205   8.6838   16.371   5.5476  ?    11.287   7.9640   21.164   7.7320   37.220   12.982   51.191   11.537 -13.97074 17.36765     ? 
1 1 1    2   11   56 o   36.025   8.1471   9.5726   5.2190  ?    1.0517   7.4405   17.825   7.3225   25.728   11.275   46.322   11.763 -20.59459 16.29425     ? 
1 1 1    2   12    0 o  731.908   12.249  3659.19  113.224  180.000  3762.03  139.781  3462.96  193.080  747.744   13.948  716.073   20.139 -0.000000 0.000000  1.00 
1 1 1    2   12    1 o  495.924   8.8153  1675.23   43.675  185.300  1685.38   47.919  1625.44  106.155  501.011   7.1308  490.838   16.124 10.17239 17.63051  0.97 
1 1 1    2   12    2 o  220.860   5.4121  320.276   15.206   52.700  305.616   18.549  350.319   26.553  213.367   6.4813  228.352   8.6692 -14.98441 10.82418  0.87 
1 1 1    2   12    3 o  358.828   6.4664  871.642   30.458   64.100  898.596   39.565  832.432   47.720  365.766   8.0646  351.890   10.110 13.87650 12.93285  0.90 
1 1 1    2   12    4 o  191.683   5.1200  246.764   13.159  188.700  238.729   18.587  254.838   18.632  188.551   7.3495  194.816   7.1305 -6.265015 10.24009  0.62 
1 1 1    2   12    5 o  385.711   5.0986  998.942   26.376  251.300  1012.34   37.402  985.683   37.202  388.286   7.1816  383.135   7.2392 5.150818 10.19716  0.94 
1 1 1    2   12    6 o  486.184   6.0239  1589.72   38.876  322.000  1575.59   59.266  1600.40   51.506  484.223   9.1250  488.145   7.8666 -3.921356 12.04777  0.98 
1 1 1    2   12    7 o  493.700   6.0568  1635.53   39.698  259.700  1651.51   60.775  1623.64   52.427  495.740   9.1399  491.660   7.9500 4.079834 12.11368  0.86 
1 1 1    2   12    8 o  506.846   5.6821  1725.69   38.628   60.800  1731.57   54.681  1719.82   54.576  507.710   8.0297  505.983   8.0416 1.726959 11.36411  0.98 
1 1 1    2   12    9 o  314.582   5.1879  661.739   21.690   20.700  644.012   28.621  685.654   33.243  309.683   6.8905  319.482   7.7576 -9.799530 10.37586  0.79 
1 1 1    2   12   10 o  227.864   4.5648  348.608   13.951   70.400  351.161   19.752  346.066   19.708  228.697   6.4391  227.031   6.4720 1.666473 9.129586  0.96 
1 1 1    2   12   11 o  228.988   4.5651  352.024   14.021  151.900  349.058   19.830  354.988   19.827  228.022   6.4837  229.953   6.4281 -1.930801 9.130157  0.60 
1 1 1    2   12   12 o   79.748   5.5817   42.012   5.6110   89.900   44.741   9.9254   40.730   6.8023   81.602   9.0682   77.894   6.5107 3.708252 11.16338  0.74 
1 1 1    2   12   13 o  429.695   5.7579  1242.57   32.829  342.800  1223.32   50.039  1257.12   43.499  426.717   8.7426  432.673   7.4955 -5.955536 11.51584  0.96 
1 1 1    2   12   14 o  460.524   7.0656  1424.86   42.789  293.700  1428.69   67.564  1422.29   55.290  460.941   10.928  460.107   8.9590 0.8341675 14.13113  0.97 
1 1 1    2   12   15 o  439.512   6.2313  1297.38   36.733  188.600  1285.74   51.838  1309.12   52.061  437.531   8.8331  441.493   8.7915 -3.962891 12.46250  0.94 
1 1 1    2   12   16 o  376.210   5.0971  950.017   25.720  280.500  947.930   36.389  952.101   36.359  375.796   7.2193  376.623   7.1974 -0.8269348 10.19416  0.52 
1 1 1    2   12   17 o  742.391   7.0582  3701.79   70.280   18.600  3654.65   99.023  3749.64   99.762  737.626   10.009  747.157   9.9548 -9.530884 14.11632  0.98 
1 1 1    2   12   18 o  205.891   4.5511  284.484   12.568  299.900  283.387   17.799  285.574   17.750  205.495   6.4575  206.287   6.4150 -0.7922974 9.102236  0.27 
1 1 1    2   12   19 o  146.416   5.2012  143.885   10.211   19.600  148.904   14.513  138.965   14.369  148.945   7.2647  143.886   7.4454 5.059509 10.40237  0.84 
1 1 1    2   12   20 o  529.358   6.7412  1881.82   47.862  172.300  1903.98   67.902  1859.94   67.475  532.456   9.5077  526.259   9.5591 6.197388 13.48233  0.97 
1 1 1    2   12   21 o  220.852   5.4506  314.452   15.425  108.200  370.691   26.869  286.807   18.838  234.976   8.5252  206.728   6.7939 28.24844 10.90123  0.68 
1 1 1    2   12   22 o  293.739   5.5969  579.184   22.038  103.600  551.831   30.953  607.302   31.383  286.701   8.0492  300.776   7.7790 -14.07507 11.19385  0.84 
1 1 1    2   12   23 o  609.560   7.7212  2497.60   59.516  283.300  2498.37   72.903  2496.08  103.053  609.918   8.9115  609.203   12.612 0.7147827 15.44243  0.94 
1 1 1    2   12   24 o  574.994   7.4844  2229.76   54.514  155.200  2245.67   67.010  2198.63   93.742  578.244   8.6397  571.743   12.224 6.501282 14.96889  0.95 
1 1 1    2   12   25 o  510.098   6.2372  1745.45   42.223  288.700  1763.22   64.736  1732.30   55.703  512.299   9.4210  507.897   8.1767 4.402344 12.47448  0.98 
1 1 1    2   12   26 o  651.463   6.5821  2851.40   57.512   49.500  2815.41   81.000  2887.98   81.673  647.316   9.3292  655.611   9.2877 -8.295410 13.16416  0.99 
1 1 1    2   12   27 o  346.238   5.8559  805.403   27.194  166.000  795.032   38.396  815.841   38.521  343.999   8.3216  348.478   8.2413 -4.478699 11.71187  0.81 
1 1 1    2   12   28 o  185.101   5.2017  224.557   12.757  348.400  192.031   16.590  271.613   19.955  169.098   7.3146  201.104   7.3978 -32.00626 10.40344  0.69 
1 1 1    2   12   29 o  463.246   6.8491  1442.84   40.046  251.400  1441.63   48.950  1445.30   69.634  463.184   7.8791  463.308   11.205 -0.1240234 13.69817  0.96 
1 1 1    2   12   30 o  215.599   4.7528  312.205   13.744   58.700  314.070   19.483  310.356   19.392  216.241   6.7171  214.958   6.7257 1.282761 9.505542  0.80 
1 1 1    2   12   31 f  123.820   4.9275  103.057   8.1806   50.700  100.693   11.627  105.374   11.512  122.410   7.0817  125.231   6.8535 -2.820831 9.854998  0.86 
1 1 1    2   12   32 o  313.392   4.9855  660.151   20.952  214.200  642.145   29.541  678.378   29.721  309.084   7.1257  317.699   6.9747 -8.615356 9.971073  0.97 
1 1 1    2   12   33 o  104.349   5.5589   73.430   7.7364  ?    74.907   10.462   71.648   11.493  105.530   7.3909  103.169   8.3054 2.361099 11.11776     ? 
1 1 1    2   12   34 o  147.233   5.3618  147.812   10.394  ?   134.502   15.882  157.785   13.747  141.300   8.3799  153.167   6.6914 -11.86621 10.72366     ? 
1 1 1    2   12   35 o   86.030   5.8906   49.589   6.7174  ?    51.761   10.418   48.043   8.7883   87.604   8.8662   84.455   7.7581 3.148476 11.78123     ? 
1 1 1    2   12   36 o   86.438   5.8855   49.934   6.7853  ?    45.948   9.0302   55.102   10.283   82.525   8.1581   90.350   8.4854 -7.825333 11.77101     ? 
1 1 1    2   12   37 o  247.759   5.2475  413.819   17.263  ?   412.958   22.845  414.964   26.359  247.555   6.8800  247.963   7.9253 -0.4079590 10.49498     ? 
1 1 1    2   12   38 o  115.528   5.1263   90.068   7.9432  ?    90.874   11.308   89.283   11.160  116.037   7.2654  115.020   7.2340 1.017303 10.25264     ? 
1 1 1    2   12   39 o  128.717   6.2174  111.036   10.004  ?   115.654   17.874  108.929   12.072  130.413   10.218  127.020   7.0859 3.393799 12.43481     ? 
1 1 1    2   12   40 o  119.837   5.5599   98.768   8.7476  ?    88.555   13.408  106.337   11.542  114.220   8.7521  125.454   6.8594 -11.23386 11.11984     ? 
1 1 1    2   12   41 o  105.797   5.7009   75.991   7.9985  ?    76.050   10.555   75.911   12.258  105.941   7.4279  105.652   8.6502 0.2893524 11.40173     ? 
1 1 1    2   12   42 o  109.702   5.2284   81.686   7.6833  ?    87.092   10.933   76.410   10.800  113.325   7.1924  106.080   7.5905 7.244125 10.45687     ? 
1 1 1    2   12   43 o   25.455   7.0241   0.5738   3.9837  ?    6.5844   5.5916  -5.6217   5.6769   31.975   10.889   18.934   8.8753 13.04090 14.04810     ? 
1 1 1    2   12   44 o   67.035   6.7916   31.761   5.8120  ?    38.975   8.1811   24.411   8.2582   75.557   8.0726   58.513   10.924 17.04414 13.58312     ? 
1 1 1    2   12   45 o  103.867   5.4094   73.771   7.5180  ?    79.349   10.611   68.148   10.653  107.890   7.3323   99.843   7.9551 8.046928 10.81879     ? 
1 1 1    2   12   46 o  103.260   6.2747   74.008   8.5642  ?    88.470   12.145   59.703   12.079  113.637   7.9679   92.882   9.6954 20.75513 12.54947     ? 
1 1 1    2   12   47 o   43.823   8.6009   13.761   5.2555  ?    17.643   7.9928   10.804   6.9756   48.817   12.232   38.828   12.095 9.988930 17.20170     ? 
1 1 1    2   12   48 o   63.210   7.8210   29.693   6.2579  ?    34.116   8.2738   23.781   9.5662   70.050   8.8059   56.369   12.928 13.68151 15.64197     ? 
1 1 1    2   12   49 o  117.103   5.7924   96.050   9.0204  ?    99.680   12.150   91.591   13.464  119.914   7.5541  114.292   8.7830 5.621490 11.58477     ? 
1 1 1    2   12   50 o   46.188   8.5500   16.062   5.3578  ?    16.311   7.6746   15.826   7.4833   46.515   12.163   45.861   12.020 0.6539993 17.10003     ? 
1 1 1    2   12   51 o  124.707   6.5918  108.504   10.352  ?   117.720   18.322  104.182   12.547  127.326   10.729  122.089   7.6620 5.237717 13.18360     ? 
1 1 1    2   12   52 o  106.296   16.707   97.357   23.686  ?    59.726   28.891  174.515   41.369   75.296   24.737  137.296   22.464 -61.99951 33.41494     ? 
1 1 1    2   12   53 o   35.443   8.4596   7.6810   5.2843  ?    1.0459   7.0130   16.396   8.0375   25.842   11.138   45.043   12.736 -19.20151 16.91925     ? 
1 1 1    2   12   54 o   40.861   8.8624   13.520   5.3404  ?    15.212   7.6740   11.931   7.4365   43.156   12.522   38.565   12.544 4.591198 17.72486     ? 
1 1 1    2   12   55 o   20.180   6.6794  -4.9714   4.5220  ?   -2.2542   6.6730  -7.2787   6.1492   22.226   10.131   18.133   8.7074 4.093540 13.35875     ? 
1 1 1    2   12   56 o   34.005   8.5304   9.1721   5.2309  ?    3.9733   7.3830   14.412   7.4123   27.691   11.662   40.319   12.453 -12.62780 17.06085     ? 
1 1 1    2   13    0 o  377.872   7.1801  960.850   36.331  180.000  970.770   51.598  951.096   51.165  379.811   10.145  375.932   10.164 0.000000 0.000000  0.89 
1 1 1    2   13    1 o  287.845   4.8519  553.571   18.156  192.000  545.363   22.920  567.396   29.747  285.036   5.9951  290.655   7.6303 -5.619446 9.703728  0.88 
1 1 1    2   13    2 o  480.216   6.0031  1554.05   38.256  330.100  1582.89   50.805  1516.28   58.136  485.445   7.8027  474.987   9.1252 10.45895 12.00626  0.95 
1 1 1    2   13    3 o   79.375   4.8185   42.484   5.0630   80.900   43.482   6.6874   41.143   7.7498   80.480   6.1950   78.269   7.3820 2.210907 9.637046  0.64 
1 1 1    2   13    4 o  241.923   4.9259  392.133   15.830  137.400  399.298   24.224  386.793   20.912  243.827   7.4069  240.019   6.4958 3.807785 9.851824  0.82 
1 1 1    2   13    5 o  411.014   6.4133  1140.51   33.300  120.100  1120.58   57.521  1150.55   40.840  408.143   10.507  413.886   7.3567 -5.742035 12.82667  0.80 
1 1 1    2   13    6 o  233.482   5.5530  364.517   16.415   46.300  371.347   28.488  361.122   20.085  235.047   9.0362  231.916   6.4568 3.131332 11.10599  0.89 
1 1 1    2   13    7 o   72.647   4.9160   35.274   4.7448  134.900   36.603   7.2838   34.294   6.2537   73.825   7.3558   71.469   6.5237 2.356438 9.831928  0.71 
1 1 1    2   13    8 o  268.782   5.6971  486.717   19.386  152.900  489.711   23.810  480.827   33.392  270.082   6.5727  267.481   9.3073 2.601166 11.39414  0.79 
1 1 1    2   13    9 o  597.413   6.6654  2394.63   52.862  203.300  2372.67   69.779  2424.21   80.983  594.286   8.7540  600.540   10.054 -6.254395 13.33079  0.95 
1 1 1    2   13   10 o  202.048   4.8220  272.455   12.959  173.700  262.309   17.114  286.090   19.839  197.676   6.4545  206.421   7.1655 -8.744034 9.643941  0.25 
1 1 1    2   13   11 o  648.719   7.4927  2829.68   65.195   78.000  2813.04   92.143  2846.37   92.257  646.805   10.621  650.633   10.572 -3.828430 14.98546  0.97 
1 1 1    2   13   12 f   59.477   5.6896   23.802   4.5094  323.500   20.427   6.3039   27.338   6.4531   55.146   8.5225   63.807   7.5401 -8.660610 11.37920  0.95 
1 1 1    2   13   13 o  645.077   7.9396  2796.38   64.743  139.800  2794.63   79.260  2799.87  112.231  645.026   9.1612  645.127   12.970 -0.1008911 15.87924  0.98 
1 1 1    2   13   14 o  460.450   5.9254  1426.12   36.202   82.400  1441.69   47.957  1405.49   55.197  463.418   7.7153  457.482   8.9953 5.936279 11.85078  0.96 
1 1 1    2   13   15 o  547.063   5.9226  2009.30   43.458   62.200  2013.33   61.503  2005.29   61.416  547.611   8.3733  546.515   8.3783 1.096191 11.84516  0.92 
1 1 1    2   13   16 o  416.787   5.2744  1166.00   29.486  241.100  1170.64   41.739  1161.37   41.659  417.616   7.4514  415.958   7.4668 1.657623 10.54877  0.96 
1 1 1    2   13   17 o  240.437   4.6304  387.959   14.933  323.900  390.372   21.143  385.557   21.094  241.183   6.5358  239.690   6.5611 1.492722 9.260892  0.89 
1 1 1    2   13   18 o  604.567   6.7461  2453.86   54.154  187.200  2448.97   71.647  2460.36   82.708  603.925   8.8449  605.208   10.189 -1.283447 13.49228  0.96 
1 1 1    2   13   19 o  458.253   5.4901  1409.61   33.745  217.800  1410.75   47.714  1408.47   47.732  458.439   7.7595  458.067   7.7689 0.3716431 10.98028  0.94 
1 1 1    2   13   20 o  855.950   8.9889  4925.31  103.197  172.000  4879.06  145.404  4972.27  146.487  851.898   12.725  860.002   12.699 -8.103149 17.97779  0.98 
1 1 1    2   13   21 o  717.567   8.9252  3457.22   84.203  262.000  3488.35  133.236  3436.51  108.651  720.067   13.795  715.066   11.328 5.001038 17.85033  0.97 
1 1 1    2   13   22 o  484.498   6.1198  1576.26   39.351   50.000  1575.12   52.006  1577.79   60.187  484.342   8.0053  484.655   9.2587 -0.3136902 12.23962  0.97 
1 1 1    2   13   23 o  740.311   7.6445  3684.37   75.128  182.700  3687.04   99.407  3680.80  114.727  740.745   10.005  739.877   11.561 0.8678589 15.28893  0.98 
1 1 1    2   13   24 o  453.266   5.9544  1373.32   35.823   9.3000  1423.44   55.198  1336.86   47.086  460.335   8.9397  446.196   7.8676 14.13828 11.90873  0.94 
1 1 1    2   13   25 o  533.595   6.3834  1911.99   45.205   84.800  1919.46   69.192  1906.43   59.710  534.435   9.6525  532.756   8.3560 1.679138 12.76686  0.97 
1 1 1    2   13   26 o  456.154   6.3821  1398.08   39.041  338.700  1435.38   55.666  1361.96   54.770  462.146   8.9802  450.162   9.0709 11.98383 12.76418  0.95 
1 1 1    2   13   27 o  472.326   6.0577  1498.06   37.968  154.400  1505.47   58.157  1492.56   50.124  473.279   9.1614  471.374   7.9279 1.905029 12.11541  0.98 
1 1 1    2   13   28 o  314.728   5.4002  668.121   22.535  279.500  683.724   29.898  647.594   34.292  319.047   6.9865  310.409   8.2364 8.638306 10.80043  0.90 
1 1 1    2   13   29 o  374.386   6.0115  942.319   30.186  232.500  945.282   42.551  939.317   42.830  374.983   8.4601  373.789   8.5427 1.193817 12.02296  0.91 
1 1 1    2   13   30 o  209.671   5.2367  300.652   14.448  256.500  260.903   21.725  332.174   19.347  196.973   8.2229  222.368   6.4865 -25.39404 10.47332  0.69 
1 1 1    2   13   31 o  337.512   5.4749  769.075   24.512  208.800  744.106   37.214  788.210   32.577  332.581   8.3423  342.442   7.0925 -9.861237 10.94977  0.88 
1 1 1    2   13   32 o   34.797   8.0591   7.5009   4.5591  ?    3.5511   6.5855   11.136   6.3179   29.515   11.516   40.078   11.277 -10.56370 16.11828     ? 
1 1 1    2   13   33 o  130.251   5.3626  113.436   9.3311  ?   106.066   12.528  122.619   13.984  125.540   7.4401  134.963   7.7248 -9.422760 10.72511     ? 
1 1 1    2   13   34 o  328.593   6.1018  718.397   25.468  ?   757.451   44.247  699.049   31.144  334.922   9.8496  322.263   7.2051 12.65952 12.20358     ? 
1 1 1    2   13   35 o  203.195   5.2686  281.006   14.143  ?   260.068   21.489  297.006   18.785  196.354   8.1591  210.036   6.6679 -13.68294 10.53716     ? 
1 1 1    2   13   36 o   61.890   7.0557   26.450   5.6829  ?    27.711   7.7189   24.957   8.3978   64.025   8.9883   59.755   10.878 4.270061 14.11136     ? 
1 1 1    2   13   37 o  141.634   5.3324  135.825   10.018  ?   138.227   13.284  132.659   15.253  143.164   6.9180  140.104   8.1165 3.059860 10.66474     ? 
1 1 1    2   13   38 o  125.204   5.4841  106.779   9.0468  ?   101.166   13.972  110.831   11.871  122.248   8.5211  128.159   6.9060 -5.911224 10.96822     ? 
1 1 1    2   13   39 o  218.874   5.9384  318.920   16.381  ?   341.790   29.002  308.206   19.851  224.159   9.6460  213.590   6.9290 10.56906 11.87670     ? 
1 1 1    2   13   40 o   92.756   5.4831   58.266   6.8165  ?    61.600   9.7810   55.118   9.5047   95.347   7.6481   90.166   7.8591 5.181709 10.96628     ? 
1 1 1    2   13   41 o  234.883   5.3412  376.463   16.608  ?   388.303   22.001  360.779   25.322  239.446   6.8502  230.319   8.1968 9.127045 10.68239     ? 
1 1 1    2   13   42 o  103.330   13.596   79.830   18.174  ?    84.234   24.167   74.098   27.572  108.482   16.609   98.178   21.530 10.30402 27.19228     ? 
1 1 1    2   13   43 o  183.730   4.8710  229.216   12.003  ?   229.934   17.062  228.511   16.890  184.008   6.9129  183.453   6.8642 0.5542908 9.741979     ? 
1 1 1    2   13   44 o  138.475   5.0668  130.751   9.4028  ?   124.817   13.317  136.652   13.278  135.286   7.3389  141.665   6.9880 -6.378326 10.13369     ? 
1 1 1    2   13   45 o   85.436   6.1644   50.361   6.9982  ?    52.340   9.3999   47.900   10.482   87.481   8.0110   83.391   9.3713 4.089882 12.32875     ? 
1 1 1    2   13   46 o   90.360   6.1021   56.834   7.2802  ?    53.637   11.134   59.222   9.6223   87.862   9.4477   92.859   7.7256 -4.997314 12.20425     ? 
1 1 1    2   13   47 o   71.092   7.0463   35.059   6.3696  ?    48.125   9.7101   25.191   8.4390   83.319   8.6887   58.865   11.095 24.45432 14.09252     ? 
1 1 1    2   13   48 o  105.564   6.0689   78.843   8.4499  ?    85.953   11.342   69.974   12.667  111.439   7.5883   99.688   9.4733 11.75066 12.13776     ? 
1 1 1    2   13   49 o   37.878   8.7538   9.8385   5.2573  ?    6.1645   7.1000   14.298   7.8222   32.214   12.109   43.542   12.645 -11.32816 17.50766     ? 
1 1 1    2   13   50 o   61.364   7.5942   29.283   5.8153  ?    44.430   8.2020   13.972   8.2462   79.875   7.6557   42.853   13.118 37.02216 15.18834     ? 
1 1 1    2   13   51 o   23.113   7.3614  -2.2822   4.8011  ?   -9.5462   8.8070   0.7893   5.7268   22.324   10.638   23.903   10.178 -1.578356 14.72290     ? 
1 1 1    2   13   52 o   29.482   7.9783   4.4307   4.6812  ?    0.0825   6.7814   8.3887   6.4700   24.882   10.838   34.082   11.711 -9.200628 15.95657     ? 
1 1 1    2   13   53 o   26.252   7.8919   1.5230   4.7788  ?    0.0457   6.1705   3.7369   7.5540   23.535   10.292   28.969   11.967 -5.434973 15.78375     ? 
1 1 1    2   13   54 o   77.707   6.4468   44.892   6.7170  ?    46.143   9.5045   43.643   9.4941   78.902   8.9809   76.512   9.2513 2.390106 12.89354     ? 
1 1 1    2   13   55 f   30.249   8.4959   5.9863   5.1442  ?    6.5319   7.4691   5.4940   7.0952   30.956   12.208   29.541   11.818 1.415661 16.99183     ? 
1 1 1    2   14    0 o  238.129   6.4909  382.423   20.659  180.000  387.716   29.124  377.062   29.310  239.809   9.0840  236.449   9.2741 -0.000000 0.000000  0.89 
1 1 1    2   14    1 o  221.008   4.9069  329.498   14.360  234.800  338.346   19.002  317.717   21.928  224.505   6.3103  217.510   7.5161 6.995087 9.813887  0.93 
1 1 1    2   14    2 o  219.141   5.2969  319.818   14.092  352.300  316.271   16.650  328.773   26.459  217.078   5.7184  221.205   8.9177 -4.127213 10.59371  0.79 
1 1 1    2   14    3 o  895.531   9.8271  5396.96  111.261   25.000  5386.25  136.197  5418.46  192.907  894.857   11.347  896.205   16.048 -1.348389 19.65426  0.99 
1 1 1    2   14    4 o  371.744   5.8183  928.176   29.010   9.3000  941.479   41.155  915.039   40.898  374.394   8.1953  369.095   8.2612 5.299164 11.63659  0.95 
1 1 1    2   14    5 o  555.193   6.4643  2077.81   47.647   80.500  2021.57   72.224  2121.16   63.400  548.439   9.8182  561.947   8.4115 -13.50763 12.92863  0.94 
1 1 1    2   14    6 o  785.800   7.8950  4151.34   82.364  293.200  4162.91  125.855  4142.67  108.929  786.601   11.929  784.999   10.345 1.602661 15.78994  0.98 
1 1 1    2   14    7 f  522.530   6.2249  1832.23   43.188   58.200  1819.22   57.066  1849.66   66.074  520.427   8.1751  524.633   9.3897 -4.206421 12.44981  0.96 
1 1 1    2   14    8 o  273.941   4.6826  503.798   17.200  196.600  486.958   24.232  520.897   24.417  269.324   6.7080  278.558   6.5352 -9.234680 9.365178  0.94 
1 1 1    2   14    9 o  460.192   5.8931  1421.40   35.997  125.400  1429.21   55.088  1415.58   47.555  461.246   8.9043  459.138   7.7219 2.108398 11.78619  0.93 
1 1 1    2   14   10 o   81.900   5.0241   45.972   5.3850   65.900   39.782   8.2344   50.598   7.1180   76.972   7.9758   86.829   6.1118 -9.856483 10.04830  0.63 
1 1 1    2   14   11 o  342.475   5.3651  789.784   24.363   90.300  770.892   37.147  804.045   32.274  338.843   8.1733  346.108   6.9522 -7.264679 10.73012  0.96 
1 1 1    2   14   12 o  341.729   5.3481  784.685   24.252   77.200  789.370   32.091  778.448   37.032  342.943   6.9764  340.516   8.1079 2.427673 10.69624  0.94 
1 1 1    2   14   13 f  671.989   9.3878  3034.55   84.580  273.500  2920.84  117.952  3154.92  121.350  659.030   13.344  684.948   13.209 -25.91833 18.77556  0.97 
1 1 1    2   14   14 o  184.683   4.9057  227.006   12.048   19.700  215.293   15.867  242.957   18.516  179.110   6.6045  190.256   7.2557 -11.14642 9.811471  0.92 
1 1 1    2   14   15 o  682.633   7.7348  3131.01   70.821   45.200  3135.10  100.101  3126.91  100.210  683.081   10.925  682.185   10.952 0.8953247 15.46958  0.96 
1 1 1    2   14   16 o  366.634   5.0752  902.202   24.958  280.900  906.545   35.326  897.873   35.266  367.515   7.1663  365.752   7.1885 1.762939 10.15040  0.94 
1 1 1    2   14   17 o  475.692   5.9985  1518.78   37.893  272.600  1516.11   50.158  1522.31   57.836  475.243   7.8686  476.141   9.0561 -0.8977661 11.99698  0.93 
1 1 1    2   14   18 o  372.346   5.1083  930.516   25.512  159.500  923.902   36.028  937.169   36.130  371.018   7.2397  373.674   7.2087 -2.655609 10.21657  0.92 
1 1 1    2   14   19 o  146.359   5.2606  144.048   10.291   88.400  158.532   14.604  129.759   14.505  153.687   7.0847  139.030   7.7783 14.65613 10.52110  0.39 
1 1 1    2   14   20 o  474.030   7.2130  1515.22   44.966  208.500  1481.40   70.523  1538.39   58.371  469.467   11.200  478.594   9.0929 -9.126495 14.42608  0.94 
1 1 1    2   14   21 o  460.835   6.7685  1421.42   39.469  237.100  1410.79   48.286  1442.81   68.516  458.382   7.8536  463.288   11.026 -4.906158 13.53704  0.95 
1 1 1    2   14   22 o  238.391   7.2904  379.567   18.884  333.500  377.914   21.183  385.963   41.675  237.280   6.6560  239.503   12.973 -2.222794 14.58086  0.64 
1 1 1    2   14   23 o  345.797   6.6131  803.369   30.673  338.500  806.250   43.403  800.496   43.352  346.417   9.3411  345.177   9.3636 1.239716 13.22621  0.92 
1 1 1    2   14   24 o  360.525   5.5191  872.891   26.397  326.100  873.262   40.432  872.615   34.849  360.554   8.3604  360.496   7.2072 0.5825806E-01 11.03811  0.94 
1 1 1    2   14   25 o  213.238   4.7467  305.306   13.576  293.000  308.836   19.238  301.805   19.161  214.467   6.6877  212.010   6.7380 2.457382 9.493450  0.89 
1 1 1    2   14   26 o  505.181   6.2439  1718.00   41.852   76.300  1694.66   63.831  1735.60   55.430  502.087   9.4782  508.275   8.1306 -6.187225 12.48773  0.88 
1 1 1    2   14   27 o  197.324   4.7566  261.512   12.589  102.000  265.494   17.845  257.568   17.761  198.821   6.6916  195.827   6.7620 2.993362 9.513267  0.88 
1 1 1    2   14   28 o  277.838   5.2529  516.754   19.373  285.000  505.843   25.501  531.647   29.793  274.416   6.9283  281.260   7.8975 -6.844238 10.50575  0.81 
1 1 1    2   14   29 o  261.514   5.1779  458.796   18.004   10.500  453.288   23.865  466.070   27.427  259.732   6.8504  263.297   7.7663 -3.564911 10.35583  0.91 
1 1 1    2   14   30 o  119.767   4.9403   96.481   7.9161  156.300   87.874   11.116  105.339   11.276  114.333   7.2484  125.201   6.7146 -10.86808 9.880591  0.67 
1 1 1    2   14   31 o  121.291   4.9391   98.936   8.0317  ?    95.321   11.335  102.580   11.383  119.061   7.0977  123.521   6.8703 -4.460602 9.878167     ? 
1 1 1    2   14   32 o  314.928   5.3699  667.150   22.473  ?   664.486   29.797  670.664   34.225  314.276   7.0687  315.580   8.0855 -1.304474 10.73973     ? 
1 1 1    2   14   33 o  290.351   5.3463  569.379   20.597  ?   555.347   31.308  580.087   27.350  287.096   8.1302  293.605   6.9449 -6.508911 10.69260     ? 
1 1 1    2   14   34 o  470.404   6.9665  1512.51   41.424  ?   1446.93   70.908  1546.49   51.040  461.900   11.445  478.907   7.9457 -17.00775 13.93291     ? 
1 1 1    2   14   35 o  196.084   5.1208  257.631   13.378  ?   246.584   17.767  272.097   20.331  191.302   6.9242  200.867   7.5462 -9.564972 10.24158     ? 
1 1 1    2   14   36 o  144.238   5.2814  138.040   10.124  ?   122.877   13.273  159.138   15.656  134.943   7.3330  153.533   7.6027 -18.59004 10.56287     ? 
1 1 1    2   14   37 f  169.996   4.8241  194.982   10.998  ?   192.547   15.623  197.375   15.485  168.933   6.8948  171.059   6.7490 -2.126144 9.648178     ? 
1 1 1    2   14   38 o  140.843   5.4764  134.595   10.162  ?   132.225   15.864  136.244   13.233  139.666   8.4682  142.020   6.9466 -2.353668 10.95285     ? 
1 1 1    2   14   39 o  231.390   6.0046  367.535   17.521  ?   351.293   30.112  375.849   21.543  226.980   9.8906  235.800   6.8115 -8.820450 12.00920     ? 
1 1 1    2   14   40 o   30.640   7.6581   4.3418   4.5477  ?   -3.2184   6.9312   10.057   6.0262   23.389   10.526   37.891   11.126 -14.50224 15.31616     ? 
1 1 1    2   14   41 o   75.204   7.0695   38.740   7.0689  ?    32.247   9.7392   45.968   10.276   68.449   10.608   81.960   9.3479 -13.51042 14.13902     ? 
1 1 1    2   14   42 o  145.387   5.2909  144.197   10.218  ?   140.951   15.464  146.711   13.614  143.777   8.0188  146.998   6.9046 -3.221039 10.58183     ? 
1 1 1    2   14   43 o   39.021   8.3336   10.910   4.8836  ?    6.9990   7.5170   13.765   6.4239   34.365   12.541   43.676   10.978 -9.310936 16.66726     ? 
1 1 1    2   14   44 o  160.947   4.9798  176.282   10.746  ?   183.130   15.281  169.582   15.115  164.072   6.9437  157.823   7.1401 6.249832 9.959680     ? 
1 1 1    2   14   45 o   46.577   8.2939   15.839   5.1852  ?    14.436   7.2263   17.328   7.4444   44.448   11.889   48.706   11.567 -4.257683 16.58779     ? 
1 1 1    2   14   46 o   41.318   8.6683   12.910   5.4223  ?    6.6310   8.8950   16.623   6.8401   34.970   13.456   47.666   10.931 -12.69664 17.33662     ? 
1 1 1    2   14   47 o   82.556   6.7316   49.284   7.1982  ?    58.780   9.7440   37.877   10.680   92.160   7.8826   72.953   10.914 19.20709 13.46321     ? 
1 1 1    2   14   48 o   58.916   7.4768   25.183   5.7615  ?    28.251   8.2485   22.260   8.0512   63.136   9.7403   54.696   11.346 8.439548 14.95366     ? 
1 1 1    2   14   49 o   63.118   7.8258   28.458   6.2923  ?    18.096   8.3227   42.285   9.6136   48.781   12.623   77.454   9.2537 -28.67243 15.65168     ? 
1 1 1    2   14   50 o   64.971   6.7473   30.080   5.8618  ?    28.719   7.9244   31.723   8.7110   63.452   9.3110   66.489   9.7677 -3.036289 13.49455     ? 
1 1 1    2   14   51 o   20.548   6.8962  -8.3832   4.6552  ?   -2.0437   8.1800 -11.4198   5.6614   25.598   11.484   15.498   7.6382 10.09940 13.79232     ? 
1 1 1    2   14   52 o   21.310   6.7932  -2.1598   4.1481  ?   -4.2663   5.7768   0.0827   5.9602   19.397   9.0466   23.223   10.136 -3.826069 13.58633     ? 
1 1 1    2   14   53 o   32.730   8.6507   6.3129   5.3444  ?    1.5813   7.0518   12.698   8.1921   26.092   11.206   39.367   13.182 -13.27552 17.30143     ? 
1 1 1    2   14   54 o   49.675   8.6837   20.460   5.7599  ?    21.745   8.1726   19.192   8.1192   51.446   12.054   47.905   12.503 3.541344 17.36738     ? 
1 1 1    2   14   55 o   38.133   8.9451   12.944   5.3425  ?    14.269   7.7441   11.740   7.3800   39.763   12.789   36.502   12.510 3.260281 17.89016     ? 
1 1 1    2   15    0 o  566.184   8.5131  2156.30   64.583  360.000  2142.45   91.337  2170.15   91.331  564.358   12.079  568.011   12.000 0.000000 0.000000  1.00 
1 1 1    2   15    1 o  237.941   4.9698  381.173   15.678  178.800  387.397   20.752  372.897   23.930  240.231   6.4403  235.651   7.5710 4.580261 9.939655  0.61 
1 1 1    2   15    2 f  232.601   4.9336  363.496   15.226   71.700  365.059   20.134  361.409   23.272  233.204   6.4369  231.998   7.4786 1.205887 9.867285  0.86 
1 1 1    2   15    3 o  539.677   6.3182  1949.45   45.260   28.100  1908.43   59.563  2005.50   69.623  533.045   8.3308  546.310   9.5014 -13.26495 12.63646  0.98 
1 1 1    2   15    4 o  275.735   5.7883  514.793   20.162  216.700  523.353   24.776  498.012   34.691  279.223   6.6154  272.247   9.5001 6.975769 11.57651  0.96 
1 1 1    2   15    5 o  292.503   5.8512  578.070   21.605  285.900  585.100   26.498  564.129   37.314  295.240   6.6914  289.765   9.6007 5.475220 11.70249  0.98 
1 1 1    2   15    6 o  267.896   6.0424  484.116   21.231  344.400  492.603   27.430  471.434   33.530  270.877   7.5496  264.915   9.4363 5.962494 12.08471  0.91 
1 1 1    2   15    7 o  550.716   8.3890  2038.85   61.964   79.900  2068.28   88.043  2009.96   87.224  554.657   11.834  546.775   11.893 7.881836 16.77807  0.96 
1 1 1    2   15    8 o  568.138   7.4131  2178.08   53.250  266.800  2140.23   91.836  2197.25   65.358  564.229   12.135  572.047   8.5181 -7.818420 14.82610  0.98 
1 1 1    2   15    9 o  502.474   6.1509  1700.06   41.011   41.600  1661.44   62.373  1729.48   54.432  497.385   9.3492  507.562   7.9955 -10.17703 12.30186  0.97 
1 1 1    2   15   10 o  1026.67   9.6306  7101.23  131.321  144.100  7176.51  174.463  7002.82  199.471  1033.18   12.589  1020.17   14.577 13.00714 19.26125  0.98 
1 1 1    2   15   11 o  405.350   5.6163  1101.83   30.239  348.600  1094.59   40.004  1111.47   46.186  403.827   7.3856  406.873   8.4631 -3.046661 11.23261  0.98 
1 1 1    2   15   12 o  211.650   5.7257  302.995   15.296   96.400  307.566   18.774  293.969   26.383  214.080   6.5381  209.220   9.4014 4.860336 11.45131  0.87 
1 1 1    2   15   13 o  318.383   5.9637  679.951   24.012  182.700  678.702   29.397  682.453   41.621  318.003   6.8920  318.763   9.7347 -0.7598877 11.92747  0.64 
1 1 1    2   15   14 o  358.656   5.0313  863.348   24.204  183.200  860.892   34.196  865.813   34.262  358.144   7.1186  359.167   7.1121 -1.022522 10.06258  0.26 
1 1 1    2   15   15 o  117.597   4.5708   92.801   7.2094  212.300   92.673   10.149   92.932   10.243  117.515   6.4387  117.678   6.4894 -0.1635284 9.141644  0.50 
1 1 1    2   15   16 o  568.031   6.5401  2170.72   49.330  327.500  2196.18   65.509  2137.38   74.970  571.938   8.5395  564.124   9.9080 7.814209 13.08016  0.98 
1 1 1    2   15   17 o  482.752   5.6228  1564.51   36.407  154.500  1549.66   51.405  1579.45   51.571  480.452   7.9769  485.052   7.9267 -4.599548 11.24558  0.97 
1 1 1    2   15   18 o  442.441   5.8499  1314.50   34.375  206.500  1313.61   52.403  1315.18   45.542  442.273   8.8338  442.610   7.6713 -0.3373413 11.69973  0.87 
1 1 1    2   15   19 o  512.136   6.2267  1763.13   42.342  199.500  1750.46   64.506  1772.72   56.126  510.464   9.4213  513.808   8.1440 -3.343933 12.45337  0.93 
1 1 1    2   15   20 o  442.753   5.8877  1316.64   34.606   23.300  1315.09   52.843  1317.81   45.792  442.481   8.9036  443.024   7.7062 -0.5434570 11.77539  0.87 
1 1 1    2   15   21 o  524.653   6.3124  1850.38   43.957  101.400  1858.81   58.184  1839.18   67.091  526.108   8.2453  523.199   9.5603 2.908936 12.62476  0.95 
1 1 1    2   15   22 o   97.865   5.3743   64.519   6.9682   72.400   65.697   9.2103   62.943   10.656   98.923   6.9415   96.808   8.2065 2.115486 10.74854  0.56 
1 1 1    2   15   23 o  635.142   6.9789  2708.38   58.819   15.800  2737.49   90.226  2686.86   77.568  637.995   10.544  632.288   9.1462 5.706787 13.95785  0.98 
1 1 1    2   15   24 o  271.538   5.5560  495.582   20.220  352.900  473.838   28.638  517.194   28.551  265.585   8.0393  277.491   7.6711 -11.90543 11.11194  0.72 
1 1 1    2   15   25 o  282.399   4.8504  535.559   18.372  183.600  531.971   26.008  539.133   25.955  281.453   6.8894  283.345   6.8295 -1.891357 9.700763  0.88 
1 1 1    2   15   26 o  469.495   6.0465  1480.07   37.676   63.200  1494.74   57.749  1469.20   49.713  471.437   9.1326  467.554   7.9271 3.883423 12.09308  0.96 
1 1 1    2   15   27 o  331.498   5.0258  738.231   22.340   75.900  762.724   31.747  714.207   31.441  336.951   7.0245  326.045   7.1895 10.90607 10.05151  0.92 
1 1 1    2   15   28 o  328.620   5.4396  723.781   23.721   5.3000  710.982   31.212  741.279   36.496  325.247   7.1546  331.993   8.1957 -6.745972 10.87928  0.96 
1 1 1    2   15   29 o  542.554   6.4580  1984.49   46.517   93.200  2002.27   61.697  1961.08   70.811  545.524   8.4318  539.584   9.7841 5.940857 12.91604  0.97 
1 1 1    2   15   30 o  293.970   5.3174  582.681   20.738  ?   590.652   27.482  572.140   31.603  296.381   6.9130  291.559   8.0813 4.821259 10.63475     ? 
1 1 1    2   15   31 o  115.842   5.7946   88.698   8.6686  ?    84.462   10.765   96.510   14.620  112.040   7.1634  119.644   9.1102 -7.603859 11.58921     ? 
1 1 1    2   15   32 o  252.437   5.2177  430.357   17.474  ?   438.572   23.192  419.570   26.575  255.309   6.7725  249.566   7.9391 5.743683 10.43535     ? 
1 1 1    2   15   33 o  199.571   6.0803  268.558   15.982  ?   270.198   25.132  267.445   20.708  199.963   9.3703  199.179   7.7511 0.7837982 12.16068     ? 
1 1 1    2   15   34 o   91.423   5.7497   56.121   7.0185  ?    53.509   9.4061   59.401   10.542   89.054   7.8747   93.791   8.3799 -4.737465 11.49930     ? 
1 1 1    2   15   35 o   43.322   8.0587   13.244   4.7312  ?    13.467   6.3726   12.971   7.0622   43.669   10.911   42.975   11.863 0.6939659 16.11746     ? 
1 1 1    2   15   36 o   36.882   8.2154   8.6037   4.6589  ?    5.2435   6.2338   12.855   7.0120   31.009   11.405   42.755   11.828 -11.74637 16.43078     ? 
1 1 1    2   15   37 o  117.638   5.0418   93.523   7.9531  ?    91.093   11.252   95.949   11.243  116.099   7.2253  119.177   7.0336 -3.078087 10.08352     ? 
1 1 1    2   15   38 o   59.099   7.5821   24.462   5.6934  ?    23.565   9.1696   25.025   7.2629   57.517   12.261   60.681   8.9235 -3.163967 15.16419     ? 
1 1 1    2   15   39 o   59.397   7.2384   24.867   5.5105  ?    22.767   8.4965   26.392   7.2397   56.532   11.594   62.262   8.6690 -5.730434 14.47688     ? 
1 1 1    2   15   40 o  108.423   5.2234   79.811   7.5924  ?    76.423   10.670   83.287   10.806  106.071   7.4994  110.774   7.2729 -4.703255 10.44685     ? 
1 1 1    2   15   41 o   21.666   6.8355  -3.2759   4.0323  ?   -5.9350   5.1969   0.7463   6.3916   17.596   8.3232   25.736   10.845 -8.139442 13.67109     ? 
1 1 1    2   15   42 o  142.654   4.9680  138.408   9.5018  ?   132.903   13.319  144.113   13.559  139.743   7.1060  145.564   6.9448 -5.821594 9.936028     ? 
1 1 1    2   15   43 o   81.275   5.8830   45.254   6.3851  ?    50.732   9.1286   40.007   8.9344   86.176   7.8976   76.374   8.7216 9.801910 11.76595     ? 
1 1 1    2   15   44 o   42.687   8.5343   13.236   5.1098  ?    13.973   7.0993   12.443   7.3605   43.816   11.811   41.558   12.322 2.257793 17.06865     ? 
1 1 1    2   15   45 o   50.648   7.8451   20.071   5.4581  ?    9.0438   8.3215   28.396   7.2307   37.210   13.245   64.085   8.4120 -26.87465 15.69012     ? 
1 1 1    2   15   46 o   23.083   7.1746  -0.9791   4.2472  ?   -2.0899   6.6678  -0.2207   5.5094   23.386   10.439   22.781   9.8454 0.6046562 14.34921     ? 
1 1 1    2   15   47 o  120.849   5.8809  103.195   9.3751  ?   111.157   12.526   93.053   14.137  126.725   7.3690  114.973   9.1672 11.75228 11.76180     ? 
1 1 1    2   15   48 o   76.545   6.7827   40.991   6.9298  ?    37.303   9.2663   45.672   10.439   72.711   9.5012   80.379   9.6822 -7.667450 13.56538     ? 
1 1 1    2   15   49 o   74.193   6.8815   39.202   6.7693  ?    38.073   8.8783   40.770   10.462   73.246   9.0369   75.140   10.380 -1.893623 13.76291     ? 
1 1 1    2   15   50 o   82.707   8.3665   53.170   8.2840  ?    44.297   13.959   57.994   10.292   74.833   14.430   90.581   8.4715 -15.74796 16.73303     ? 
1 1 1    2   15   51 o   27.625   8.2754   2.3272   5.1862  ?   -0.0978   8.9585   3.5497   6.3604   27.723   12.252   27.527   11.127 0.1956177 16.55071     ? 
1 1 1    2   15   52 o   20.405   6.6758  -4.1042   4.3241  ?   -1.5712   6.3726  -6.2656   5.8866   22.479   10.107   18.331   8.7248 4.147964 13.35161     ? 
1 1 1    2   15   53 o   33.847   9.1189   8.3335   5.9046  ?    11.159   7.9443   4.8457   8.8257   36.990   12.962   30.705   12.830 6.284889 18.23774     ? 
1 1 1    2   15   54 f   26.469   8.0579   2.2142   5.1624  ?    4.2285   7.7612   0.6159   6.9136   28.530   11.983   24.407   10.776 4.122490 16.11584     ? 
1 1 1    2   16    0 o  1018.84   15.404  7016.25  198.362   0.0000  7054.20  243.502  6941.38  342.010  1023.84   17.744  1013.84   25.186 0.000000 0.000000  1.00 
1 1 1    2   16    1 o  580.777   12.194  2267.53   94.989   52.000   0.0000   0.0000  2267.53   94.989  ?   ?   580.777   12.194      ?      ?  0.90 
1 1 1    2   16    2 o  372.601   6.5140  928.625   31.922   60.400  950.985   50.637  913.878   41.123  376.261   10.034  368.941   8.3100 7.320648 13.02802  0.97 
1 1 1    2   16    3 o  790.231   8.4870  4197.44   89.955  349.400  4233.95  127.549  4161.30  126.884  793.653   11.982  786.809   12.023 6.844421 16.97400  0.98 
1 1 1    2   16    4 o  247.001   5.9217  405.671   19.255   9.6000  390.132   24.736  429.563   30.673  241.079   7.6497  252.923   9.0414 -11.84378 11.84336  0.90 
1 1 1    2   16    5 o  363.517   6.4755  885.569   30.936  204.400  896.377   49.054  878.432   39.863  365.308   10.011  361.725   8.2161 3.582886 12.95109  0.82 
1 1 1    2   16    6 o   81.005   5.3534   44.033   5.8157  112.600   44.863   8.3130   43.237   8.1390   81.753   7.5810   80.258   7.5607 1.495644 10.70681  0.17 
1 1 1    2   16    7 f  400.456   5.6146  1075.50   29.840  204.100  1083.65   45.716  1069.45   39.388  401.748   8.4838  399.164   7.3567 2.584503 11.22928  0.98 
1 1 1    2   16    8 o  239.587   5.3288  385.254   17.122  133.900  394.160   24.358  376.556   24.073  242.325   7.4942  236.849   7.5777 5.475616 10.65757  0.94 
1 1 1    2   16    9 o  1213.22   10.194  9903.52  165.881   81.100  9885.71  234.433  9921.38  234.750  1212.13   14.419  1214.32   14.413 -2.187134 20.38740  0.99 
1 1 1    2   16   10 o  359.904   6.1655  871.220   28.044  134.700  874.210   34.359  865.251   48.542  360.903   7.0977  358.905   10.083 1.997498 12.33104  0.75 
1 1 1    2   16   11 o  928.541   8.9193  5799.27  109.932   11.200  5816.61  145.490  5776.18  167.826  930.325   11.659  926.757   13.501 3.568054 17.83870  0.99 
1 1 1    2   16   12 o  308.235   5.3577  641.995   21.858  277.600  666.922   28.995  609.181   33.268  315.236   6.8575  301.233   8.2338 14.00241 10.71542  0.70 
1 1 1    2   16   13 o  124.691   4.9952  106.087   8.2032  356.600   92.578   12.327  116.824   10.990  117.438   7.8260  131.945   6.2097 -14.50726 9.990307  0.83 
1 1 1    2   16   14 o  366.288   5.4575  899.606   26.560  267.700  893.414   35.170  907.824   40.520  364.845   7.1868  367.731   8.2152 -2.885925 10.91508  0.95 
1 1 1    2   16   15 o  690.562   7.3109  3213.29   67.057  267.200  3275.85   89.320  3132.48  101.511  698.378   9.5353  682.747   11.085 15.63171 14.62170  0.98 
1 1 1    2   16   16 o  495.306   6.1389  1651.19   40.368   78.600  1620.74   61.343  1674.44   53.612  491.220   9.3104  499.391   8.0038 -8.171570 12.27778  0.97 
1 1 1    2   16   17 o  381.560   5.5575  977.895   28.158  169.000  974.897   42.930  980.158   37.303  381.015   8.4004  382.105   7.2784 -1.090332 11.11490  0.95 
1 1 1    2   16   18 o  684.661   7.2701  3155.19   66.100  253.500  3114.03  100.486  3186.58   87.760  680.616   11.007  688.706   9.5003 -8.090271 14.54010  0.97 
1 1 1    2   16   19 f  481.163   6.4724  1555.27   41.772   47.700  1549.43   59.075  1561.11   59.073  480.258   9.1707  482.068   9.1360 -1.809937 12.94484  0.94 
1 1 1    2   16   20 o  440.007   6.6196  1297.58   36.889  260.100  1291.02   45.197  1310.65   63.846  438.479   7.6849  441.534   10.781 -3.054840 13.23928  0.95 
1 1 1    2   16   21 o  563.712   7.3228  2107.72   52.289  183.100  2051.12   63.753  2224.05   91.399  552.534   8.6024  574.890   11.853 -22.35681 14.64570  0.93 
1 1 1    2   16   22 o  259.316   5.5122  451.797   19.169   98.100  444.550   27.236  458.909   26.983  257.250   7.8934  261.383   7.6963 -4.132080 11.02443  0.92 
1 1 1    2   16   23 o  419.587   6.1754  1183.21   34.747   39.600  1154.58   49.127  1211.88   49.152  414.497   8.8364  424.677   8.6290 -10.17978 12.35076  0.94 
1 1 1    2   16   24 o  197.216   4.7164  261.262   12.472  144.100  269.039   17.649  253.503   17.628  200.152   6.5739  194.279   6.7647 5.872849 9.432802  0.94 
1 1 1    2   16   25 o  806.818   7.5322  4381.63   81.504  130.800  4463.62  115.995  4301.68  114.547  814.281   10.620  799.356   10.684 14.92535 15.06433  0.99 
1 1 1    2   16   26 f  345.522   5.8555  802.609   27.136  101.500  808.360   38.626  797.004   38.131  346.741   8.3051  344.302   8.2567 2.439240 11.71106  0.93 
1 1 1    2   16   27 o  374.407   5.1805  942.334   26.016  334.800  938.365   36.786  946.306   36.798  373.616   7.3406  375.197   7.3120 -1.580963 10.36101  0.98 
1 1 1    2   16   28 o  335.580   5.4996  760.737   24.450  ?   780.268   32.387  734.854   37.284  340.691   7.0874  330.469   8.4114 10.22253 10.99920     ? 
1 1 1    2   16   29 o  215.649   4.7524  312.694   13.746  ?   309.052   19.403  316.363   19.476  214.386   6.7476  216.911   6.6941 -2.525253 9.504782     ? 
1 1 1    2   16   30 o  334.410   5.4570  755.007   24.231  ?   768.554   32.237  737.412   36.740  337.966   7.1114  330.854   8.2789 7.112000 10.91391     ? 
1 1 1    2   16   31 o   69.939   6.1556   32.944   5.7484  ?    32.561   7.7492   33.413   8.5719   69.504   8.3123   70.373   9.0813 -0.8691177 12.31115     ? 
1 1 1    2   16   32 o  264.745   5.9566  478.213   19.981  ?   456.864   34.038  489.437   24.681  259.902   9.7640  269.589   6.8255 -9.686951 11.91314     ? 
1 1 1    2   16   33 o   32.823   6.8605   3.7951   3.9894  ?    15.137   6.3825  -3.4768   5.1107   46.351   10.508   19.295   8.8226 27.05582 13.72099     ? 
1 1 1    2   16   34 o   49.227   7.7410   19.328   5.3873  ?    27.928   6.8157   5.0077   8.7948   64.299   7.9028   34.154   13.313 30.14480 15.48210     ? 
1 1 1    2   16   35 o  169.491   4.8236  193.753   10.959  ?   184.674   15.373  203.135   15.628  165.439   6.9279  173.543   6.7137 -8.103989 9.647243     ? 
1 1 1    2   16   36 o  116.319   5.4479   90.843   8.4196  ?    86.776   11.067   96.430   12.972  113.306   7.2822  119.331   8.1048 -6.025375 10.89580     ? 
1 1 1    2   16   37 o   36.274   7.5115   8.8175   4.2482  ?    3.2896   6.1420   13.887   5.8821   28.281   11.097   44.267   10.126 -15.98587 15.02292     ? 
1 1 1    2   16   38 o  136.858   5.4980  128.598   9.8822  ?   119.148   15.301  135.361   12.944  132.307   8.6218  141.410   6.8246 -9.103546 10.99594     ? 
1 1 1    2   16   39 f  110.124   5.6317   83.197   8.1723  ?    78.369   12.587   86.715   10.745  107.177   8.7561  113.071   7.0848 -5.894653 11.26338     ? 
1 1 1    2   16   40 o   63.663   6.2243   27.721   5.3144  ?    27.180   7.4715   28.275   7.5608   63.029   8.8377   64.296   8.7672 -1.266556 12.44864     ? 
1 1 1    2   16   41 o   91.846   6.6077   52.029   7.7037  ?    39.333   9.2754   80.263   13.832   75.687   9.1366  108.004   9.5482 -32.31683 13.21534     ? 
1 1 1    2   16   42 o   46.746   8.3854   15.803   5.2471  ?    15.343   7.0829   16.362   7.8117   46.040   11.503   47.452   12.204 -1.411251 16.77072     ? 
1 1 1    2   16   43 o   79.244   6.7292   42.680   6.9931  ?    40.105   8.8865   46.867   11.334   76.358   8.6766   82.130   10.288 -5.771675 13.45850     ? 
1 1 1    2   16   44 o   35.375   8.4253   8.4588   4.8195  ?    10.550   6.5990   6.0679   7.0553   38.335   11.735   32.416   12.093 5.918259 16.85051     ? 
1 1 1    2   16   45 o   66.245   8.5455   32.671   7.2165  ?    27.645   11.122   36.326   9.4842   60.476   13.989   72.013   9.8189 -11.53761 17.09101     ? 
1 1 1    2   16   46 o  102.782   5.8742   72.663   8.0424  ?    63.798   10.684   84.253   12.217   95.637   8.3290  109.926   8.2856 -14.28899 11.74834     ? 
1 1 1    2   16   47 o   22.143   6.9955  -2.0764   4.2749  ?   -0.4607   6.0660  -3.6705   6.0253   23.512   10.245   20.773   9.5281 2.738585 13.99109     ? 
1 1 1    2   16   48 o  105.413   6.0144   78.969   8.3680  ?    83.858   11.138   72.633   12.680  109.711   7.5689  101.116   9.3489 8.595100 12.02877     ? 
1 1 1    2   16   49 o   18.019   6.0694  -7.6051   4.0793  ?  -11.1685   5.5915  -3.5500   5.9647   15.466   7.6160   20.573   9.4523 -5.106956 12.13876     ? 
1 1 1    2   16   50 o   73.539   7.1743   38.359   6.9730  ?    47.289   11.031   32.416   8.9990   80.413   10.227   66.665   10.064 13.74802 14.34860     ? 
1 1 1    2   16   51 o   24.523   7.3596  -1.2523   4.9038  ?  -12.0402   7.8418   5.6752   6.2840   19.226   9.3732   29.820   11.349 -10.59344 14.71926     ? 
1 1 1    2   16   52 o   19.630   6.5015  -4.7884   4.3260  ?   -2.6246   6.1358  -6.9272   6.1002   21.028   9.6339   18.232   8.7331 2.796085 13.00306     ? 
1 1 1    2   16   53 o   31.458   8.9223   6.4593   5.8386  ?    8.6870   7.3210   2.5666   9.6776   33.492   12.353   29.423   12.877 4.068985 17.84452     ? 
1 1 1    2   17    0 o  127.566   6.7232  111.736   11.074  360.000   84.240   15.338  141.673   16.005  110.540   10.567  144.592   8.3154 -0.000000 0.000000  0.97 
1 1 1    2   17    1 o  386.074   5.5253  996.224   28.330  289.300  970.859   37.311  1030.76   43.535  380.320   7.3142  391.829   8.2835 -11.50970 11.05058  0.86 
1 1 1    2   17    2 o  177.729   5.0666  199.842   11.090   20.400  183.313   13.050  242.803   21.039  165.284   5.8865  190.173   8.2480 -24.88823 10.13316  0.69 
1 1 1    2   17    3 o  733.773   8.6312  3648.32   80.144  113.400  3708.87   98.659  3530.85  137.424  743.089   9.8986  724.458   14.142 18.63092 17.26244  0.98 
1 1 1    2   17    4 o  445.376   5.5822  1329.34   32.282  293.600  1322.66   40.775  1340.55   52.845  443.933   6.8478  446.818   8.8176 -2.885071 11.16433  0.98 
1 1 1    2   17    5 o  684.265   6.6935  3144.43   61.433   16.900  3163.41   87.043  3125.60   86.715  686.323   9.4554  682.207   9.4767 4.116028 13.38701  0.97 
1 1 1    2   17    6 o  609.819   6.2744  2496.99   51.321  174.000  2515.89   72.725  2478.25   72.433  612.119   8.8578  607.519   8.8889 4.599121 12.54882  0.94 
1 1 1    2   17    7 o  665.966   7.6051  2979.52   67.930  243.600  2942.34   95.735  3017.23   96.405  661.778   10.785  670.154   10.725 -8.376038 15.21020  0.97 
1 1 1    2   17    8 o  448.404   5.8568  1348.38   34.857   95.400  1339.81   46.011  1359.93   53.399  446.766   7.6782  450.043   8.8462 -3.277466 11.71367  0.97 
1 1 1    2   17    9 o  1061.13   11.196  7563.74  150.105  128.300  7532.20  183.531  7627.46  260.872  1058.45   12.927  1063.80   18.283 -5.347412 22.39151  0.99 
1 1 1    2   17   10 o   57.137   6.3843   22.496   4.7200  287.900   25.460   6.5361   19.266   6.8234   61.586   7.9125   52.688   10.021 8.897655 12.76862  0.97 
1 1 1    2   17   11 o  890.046   8.6358  5328.63  102.066   20.200  5298.48  155.499  5351.46  135.288  887.686   13.060  892.406   11.302 -4.719421 17.27160  0.99 
1 1 1    2   17   12 o  403.564   5.6335  1085.34   30.217  139.900  1150.72   46.486  1037.51   39.763  413.989   8.3717  393.139   7.5406 20.85004 11.26700  0.94 
1 1 1    2   17   13 o  468.891   6.3688  1476.56   40.055  254.700  1477.17   56.644  1475.95   56.648  468.988   9.0046  468.794   9.0090 0.1935425 12.73760  0.94 
1 1 1    2   17   14 o  962.028   9.7967  6228.62  126.410  127.500  6171.34  178.147  6286.71  179.400  957.569   13.870  966.486   13.839 -8.916931 19.59332  0.99 
1 1 1    2   17   15 f  380.884   5.1477  973.918   26.298  260.200  977.611   37.243  970.245   37.140  381.605   7.2763  380.164   7.2837 1.440735 10.29543  0.91 
1 1 1    2   17   16 o  464.747   5.9573  1448.54   36.770  186.600  1464.72   56.224  1436.44   48.604  466.969   8.9766  462.526   7.8346 4.442749 11.91469  0.96 
1 1 1    2   17   17 o  507.399   6.9136  1681.20   44.472  142.700  1877.31   78.538  1588.64   53.956  528.428   11.081  486.370   8.2708 42.05753 13.82713  0.91 
1 1 1    2   17   18 o  741.613   7.6478  3698.68   75.302  299.000  3690.53  114.906  3704.81   99.692  740.765   11.565  742.461   10.011 -1.695801 15.29565  0.98 
1 1 1    2   17   19 o  225.364   5.1063  342.005   15.255  175.700  347.616   20.187  334.533   23.294  227.548   6.6141  223.180   7.7816 4.368347 10.21268  0.91 
1 1 1    2   17   20 o  226.978   5.1429  346.612   15.496  342.800  350.435   20.557  341.579   23.583  228.454   6.7085  225.502   7.7969 2.951904 10.28577  0.91 
1 1 1    2   17   21 o  204.151   5.0578  279.059   13.736   10.300  273.684   18.215  286.146   20.917  201.894   6.7262  206.408   7.5554 -4.513809 10.11561  0.81 
1 1 1    2   17   22 o  485.646   6.9373  1584.71   42.581  196.800  1590.96   73.884  1581.61   52.105  486.129   11.331  485.163   8.0070 0.9667053 13.87464  0.89 
1 1 1    2   17   23 o  119.997   4.9613   97.123   7.9420  170.800   85.834   11.266  108.275   11.198  113.025   7.4314  126.969   6.5751 -13.94389 9.922580  0.43 
1 1 1    2   17   24 o  181.884   4.7328  222.178   11.544  168.100  228.089   16.417  216.398   16.235  184.278   6.6421  179.489   6.7438 4.788803 9.465507  0.67 
1 1 1    2   17   25 o  223.470   5.1604  336.064   15.292   78.200  332.886   23.400  338.434   20.204  222.508   7.8404  224.431   6.7117 -1.923111 10.32081  0.92 
1 1 1    2   17   26 o  479.716   5.6746  1547.43   36.505   80.900  1592.70   52.021  1503.50   51.239  486.637   7.9699  472.795   8.0798 13.84210 11.34911  0.96 
1 1 1    2   17   27 o  288.621   5.3217  558.279   20.388  ?   546.852   26.836  573.878   31.354  285.195   7.0153  292.047   8.0041 -6.851715 10.64332     ? 
1 1 1    2   17   28 o  198.977   5.7371  264.022   14.543  ?   258.560   17.864  274.754   25.041  196.075   6.7926  201.880   9.2476 -5.804703 11.47421     ? 
1 1 1    2   17   29 o  167.826   5.0882  190.344   11.348  ?   195.968   15.189  183.238   17.074  170.687   6.6345  164.964   7.7163 5.723145 10.17636     ? 
1 1 1    2   17   30 o  271.407   5.2094  494.577   18.810  ?   484.848   24.942  507.404   28.641  268.387   6.9287  274.428   7.7810 -6.040924 10.41880     ? 
1 1 1    2   17   31 o  129.927   5.1369  112.434   8.8994  ?   100.467   11.854  127.892   13.472  122.099   7.2379  137.755   7.2914 -15.65585 10.27389     ? 
1 1 1    2   17   32 o  146.886   6.0695  146.025   11.718  ?   144.488   18.461  147.062   15.164  146.126   9.4191  147.645   7.6574 -1.519089 12.13900     ? 
1 1 1    2   17   33 o  219.571   5.1293  324.549   14.988  ?   319.149   19.909  331.611   22.770  217.547   6.8230  221.595   7.6607 -4.048004 10.25867     ? 
1 1 1    2   17   34 o  196.280   5.1897  261.501   13.479  ?   268.970   17.815  251.502   20.613  199.696   6.6512  192.865   7.9682 6.831177 10.37939     ? 
1 1 1    2   17   35 o   65.431   6.4630   29.294   5.5827  ?    30.471   7.3652   27.704   8.5588   67.068   8.1873   63.794   10.002 3.274326 12.92602     ? 
1 1 1    2   17   36 o  179.840   4.8223  218.622   11.632  ?   216.666   16.442  220.581   16.458  179.029   6.8469  180.651   6.7924 -1.621307 9.644503     ? 
1 1 1    2   17   37 o   25.765   7.1391  -2.1688   4.2277  ?    7.9724   6.6033  -9.2136   5.5036   35.060   11.834   16.470   7.9890 18.58998 14.27826     ? 
1 1 1    2   17   38 o   28.386   7.0357   3.1561   3.9399  ?   -3.7365   5.7489   9.2605   5.4102   20.468   9.3581   36.304   10.509 -15.83601 14.07145     ? 
1 1 1    2   17   39 o   53.546   7.6364   20.330   5.2650  ?    21.691   7.9694   19.275   7.0136   55.069   11.171   52.023   10.414 3.045357 15.27284     ? 
1 1 1    2   17   40 o   66.601   6.1497   30.387   5.4928  ?    31.010   7.7724   29.767   7.7635   67.296   8.6108   65.906   8.7823 1.389954 12.29932     ? 
1 1 1    2   17   41 o  123.290   5.6142  103.045   9.1972  ?    98.017   12.087  109.960   14.175  119.867   7.5177  126.713   8.3403 -6.845360 11.22835     ? 
1 1 1    2   17   42 o   33.327   7.8666   7.1505   4.3189  ?    3.6371   6.2609   10.340   5.9655   28.599   11.209   38.055   11.040 -9.456219 15.73325     ? 
1 1 1    2   17   43 o   29.784   8.0275   4.3296   4.5226  ?    2.0859   6.2131   6.8585   6.5960   26.578   10.902   32.990   11.786 -6.411707 16.05503     ? 
1 1 1    2   17   44 o   28.377   7.8055   2.5077   4.4408  ?    7.6352   6.8762  -1.1611   5.8164   34.222   12.055   22.532   9.9192 11.69048 15.61102     ? 
1 1 1    2   17   45 o   46.895   8.4248   16.473   5.2651  ?    16.620   8.1165   16.366   6.9183   46.876   12.626   46.914   11.157 -0.3761292E-01 16.84959     ? 
1 1 1    2   17   46 o   57.340   7.7936   24.254   5.8285  ?    27.307   8.0217   20.840   8.4830   62.140   9.6244   52.541   12.261 9.599697 15.58724     ? 
1 1 1    2   17   47 o  112.099   5.4667   87.544   8.2185  ?    86.269   11.648   88.807   11.597  111.245   7.8065  112.952   7.6550 -1.707207 10.93342     ? 
1 1 1    2   17   48 o   78.808   7.3499   47.263   7.1465  ?    55.349   9.3811   36.082   11.032   88.826   7.8739   68.789   12.413 20.03657 14.69977     ? 
1 1 1    2   17   49 o   23.520   7.1523  -1.5607   4.3943  ?   -6.9242   6.1340   4.0942   6.2984   18.680   8.8952   28.360   11.202 -9.679754 14.30452     ? 
1 1 1    2   17   50 o   27.206   8.1205   0.5093   5.0872  ?    7.1423   8.3755  -3.3684   6.4038   33.196   12.977   21.216   9.7649 11.98042 16.24095     ? 
1 1 1    2   17   51 o   63.914   7.9591   30.881   6.5290  ?    43.309   10.196   22.243   8.5004   75.776   10.032   52.053   12.359 23.72275 15.91814     ? 
1 1 1    2   17   52 o   26.381   7.9144   2.2621   4.9028  ?    0.6485   6.9679   3.8442   6.8998   24.924   10.917   27.838   11.461 -2.913406 15.82873     ? 
1 1 1    2   17   53 o   25.691   8.0652   1.2619   5.4662  ?    2.3076   6.8616  -0.5546   9.0433   25.524   11.009   25.858   11.789 -0.3333206 16.13032     ? 
1 1 1    2   18    0 o   61.615   11.197   33.883   7.8145   0.0000   20.520   12.824   41.776   9.8557   46.217   20.034   77.014   10.008 -0.000000 0.000000  0.51 
1 1 1    2   18    1 o  711.424   7.9276  3399.42   75.628  214.900  3511.51  108.014  3291.63  105.924  722.932   11.139  699.917   11.283 23.01575 15.85528  0.98 
1 1 1    2   18    2 o  406.833   5.6428  1110.86   30.469  105.300  1109.69   40.271  1112.44   46.598  406.609   7.3840  407.056   8.5346 -0.4472656 11.28556  0.92 
1 1 1    2   18    3 o  532.834   6.3143  1905.83   44.662   80.700  1902.96   59.050  1909.67   68.271  532.410   8.2690  533.258   9.5450 -0.8474731 12.62863  0.97 
1 1 1    2   18    4 o  618.504   6.8284  2572.54   56.069  101.700  2593.60   74.339  2544.75   85.391  621.508   8.9176  615.500   10.343 6.007935 13.65675  0.98 
1 1 1    2   18    5 o  572.411   7.4254  2193.57   53.754  292.800  2178.72   65.736  2223.54   93.386  569.653   8.6034  575.169   12.105 -5.515747 14.85084  0.95 
1 1 1    2   18    6 o  653.806   7.0563  2874.43   61.242  166.300  2894.47   81.151  2847.92   93.341  656.529   9.2155  651.083   10.688 5.446411 14.11261  0.97 
1 1 1    2   18    7 o  291.887   5.2021  573.533   20.130   11.500  583.298   26.647  560.552   30.723  294.810   6.7388  288.964   7.9268 5.845215 10.40411  0.97 
1 1 1    2   18    8 o  916.173   8.8251  5639.54  107.302   29.300  5615.34  141.675  5672.08  164.328  914.037   11.556  918.308   13.341 -4.270813 17.65020  0.99 
1 1 1    2   18    9 o  293.788   5.8908  579.539   21.863  270.300  579.545   26.750  579.527   37.941  293.849   6.7870  293.727   9.6304 0.1220703 11.78169  0.95 
1 1 1    2   18   10 o  324.777   4.9221  708.028   21.440  302.400  696.491   30.274  719.636   30.367  322.121   7.0069  327.433   6.9145 -5.312256 9.844141  0.87 
1 1 1    2   18   11 o  540.330   5.9139  1960.48   42.858  173.500  1989.31   60.824  1932.05   60.399  544.278   8.3316  536.382   8.3952 7.895996 11.82775  0.98 
1 1 1    2   18   12 o  386.962   5.9561  1005.57   30.913  270.100  1019.10   43.855  992.198   43.581  389.553   8.3932  384.372   8.4532 5.180511 11.91224  0.81 
1 1 1    2   18   13 o  452.608   5.4633  1375.34   33.163  347.200  1346.80   46.687  1404.41   47.114  447.866   7.7719  457.350   7.6803 -9.484711 10.92655  0.92 
1 1 1    2   18   14 o  410.157   5.2898  1129.47   29.101  358.200  1134.10   41.216  1124.86   41.096  410.996   7.4766  409.318   7.4853 1.677856 10.57968  0.88 
1 1 1    2   18   15 o  237.702   5.1050  382.152   16.071   72.800  359.633   24.339  399.562   21.400  231.424   7.8408  243.980   6.5395 -12.55591 10.20997  0.95 
1 1 1    2   18   16 o  545.291   5.9472  1997.23   43.497   25.200  2007.48   61.623  1987.06   61.406  546.686   8.4039  543.897   8.4172 2.788818 11.89431  0.93 
1 1 1    2   18   17 o  240.228   5.9635  380.458   18.945  210.600  430.385   29.985  347.285   24.441  253.079   8.8334  227.377   8.0141 25.70239 11.92708  0.78 
1 1 1    2   18   18 o  327.087   5.7292  718.763   25.133   95.200  729.503   35.578  708.063   35.511  329.530   8.0493  324.644   8.1550 4.885986 11.45844  0.93 
1 1 1    2   18   19 o  240.875   5.5282  389.626   17.842  260.000  365.704   24.984  414.524   25.489  233.323   7.9833  248.426   7.6494 -15.10289 11.05646  0.86 
1 1 1    2   18   20 o  233.392   5.4416  365.982   17.032  314.100  357.203   24.046  374.821   24.128  230.579   7.7749  236.205   7.6156 -5.626450 10.88326  0.84 
1 1 1    2   18   21 o  408.395   6.5081  1121.88   33.585   30.500  1121.40   58.235  1122.12   41.111  408.133   10.638  408.657   7.5002 -0.5236206 13.01611  0.98 
1 1 1    2   18   22 o  161.796   5.0666  175.413   10.891   48.200  179.117   16.664  172.651   14.390  163.266   7.6097  160.327   6.6914 2.938248 10.13321  0.60 
1 1 1    2   18   23 o  449.062   5.9272  1355.73   35.347  112.400  1359.37   53.949  1352.99   46.790  449.503   8.9479  448.621   7.7758 0.8816528 11.85448  0.97 
1 1 1    2   18   24 o  187.492   5.6355  233.712   13.498   73.800  245.215   23.152  227.789   16.613  190.872   9.0432  184.113   6.7272 6.758896 11.27100  0.91 
1 1 1    2   18   25 o  415.602   5.7940  1161.35   31.943  ?   1167.02   48.991  1157.16   42.130  416.387   8.7720  414.818   7.5720 1.568817 11.58801     ? 
1 1 1    2   18   26 o  472.877   5.6340  1505.14   35.735  ?   1501.96   50.570  1508.31   50.504  472.375   7.9814  473.379   7.9541 -1.003510 11.26808     ? 
1 1 1    2   18   27 o  124.507   5.2963  104.983   8.7169  ?   108.478   11.507  100.278   13.353  126.995   6.7555  122.019   8.1588 4.976250 10.59258     ? 
1 1 1    2   18   28 o  136.296   4.8083  125.030   8.7792  ?   133.084   12.483  117.146   12.350  140.652   6.6166  131.939   6.9785 8.713409 9.616627     ? 
1 1 1    2   18   29 o  216.042   5.1206  315.454   14.701  ?   322.899   19.640  305.966   22.171  219.020   6.6854  213.065   7.7581 5.955826 10.24125     ? 
1 1 1    2   18   30 o  213.121   5.1138  307.077   14.488  ?   313.663   19.362  298.698   21.839  215.802   6.6890  210.440   7.7370 5.362381 10.22763     ? 
1 1 1    2   18   31 o  130.429   5.8268  115.382   9.6800  ?   113.379   16.435  116.446   11.978  129.410   9.4684  131.449   6.7938 -2.039230 11.65354     ? 
1 1 1    2   18   32 o  187.729   4.7549  237.650   11.972  ?   240.209   16.970  235.113   16.894  188.739   6.7034  186.719   6.7454 2.019455 9.509768     ? 
1 1 1    2   18   33 o  220.314   5.2177  330.043   15.224  ?   343.216   20.238  312.876   23.104  225.552   6.6897  215.076   8.0090 10.47577 10.43531     ? 
1 1 1    2   18   34 o  116.053   5.0401   91.036   7.8455  ?    90.742   11.083   91.331   11.108  115.865   7.1315  116.241   7.1242 -0.3764572 10.08027     ? 
1 1 1    2   18   35 o   75.249   6.1670   38.235   6.1613  ?    36.846   8.0923   40.150   9.5035   73.692   8.1871   76.806   9.2250 -3.113518 12.33403     ? 
1 1 1    2   18   36 o   27.154   7.3734   3.4628   3.7730  ?    3.3615   5.3344   3.5643   5.3373   27.013   10.413   27.296   10.442 -0.2829151 14.74689     ? 
1 1 1    2   18   37 o  161.499   6.2078  178.248   13.429  ?   171.168   19.220  185.001   18.771  158.272   9.0537  164.725   8.4959 -6.453583 12.41570     ? 
1 1 1    2   18   38 o   80.437   5.6492   44.110   6.0948  ?    43.723   8.6179   44.497   8.6208   80.079   8.0234   80.795   7.9549 -0.7167892 11.29849     ? 
1 1 1    2   18   39 o   47.069   7.9481   15.710   4.8929  ?    17.819   7.6501   14.250   6.3651   49.637   11.684   44.502   10.778 5.135559 15.89616     ? 
1 1 1    2   18   40 o  142.797   5.3529  137.925   10.194  ?   128.460   13.558  150.233   15.461  137.277   7.3632  148.318   7.7715 -11.04150 10.70576     ? 
1 1 1    2   18   41 o   37.196   8.7793   7.0307   5.1601  ?    2.7329   6.2748   16.009   9.0692   27.554   11.082   46.839   13.620 -19.28465 17.55867     ? 
1 1 1    2   18   42 o   48.916   8.1371   17.528   5.2391  ?    17.001   7.1487   18.139   7.7006   48.177   11.264   49.655   11.746 -1.478157 16.27419     ? 
1 1 1    2   18   43 o   70.896   6.5209   34.987   6.1913  ?    34.745   8.5123   35.258   9.0214   70.705   8.9759   71.086   9.4616 -0.3817215 13.04178     ? 
1 1 1    2   18   44 o   55.493   8.5702   24.388   6.3465  ?    14.459   9.8274   31.490   8.3122   44.046   14.425   66.939   9.2580 -22.89230 17.14048     ? 
1 1 1    2   18   45 o  101.671   6.0947   71.649   8.2667  ?    65.341   11.018   79.773   12.504   96.662   8.4984  106.680   8.7384 -10.01791 12.18942     ? 
1 1 1    2   18   46 o   74.254   6.4994   39.037   6.4482  ?    35.482   9.1557   42.536   9.0831   70.697   9.6553   77.810   8.7030 -7.113258 12.99879     ? 
1 1 1    2   18   47 o   50.277   7.7352   19.036   5.2948  ?    11.027   7.3925   27.473   7.5873   38.423   12.508   62.131   9.1045 -23.70765 15.47039     ? 
1 1 1    2   18   48 o   43.972   6.3676   9.3411   4.6901  ?   -3.5205   5.8510   32.460   7.8445   20.326   9.3475   67.619   8.6492 -47.29260 12.73514     ? 
1 1 1    2   18   49 o   67.093   7.1622   33.926   6.2403  ?    29.688   8.8985   38.027   8.7535   61.966   11.115   72.221   9.0363 -10.25568 14.32450     ? 
1 1 1    2   18   50 o   47.546   9.1284   19.254   6.0598  ?    15.387   9.4549   21.949   7.8945   42.585   14.159   52.507   11.525 -9.922195 18.25683     ? 
1 1 1    2   18   51 o   23.143   7.4393  -2.0132   4.9316  ?   -0.8658   7.8140  -2.7728   6.3577   24.978   11.214   21.308   9.7787 3.669363 14.87866     ? 
1 1 1    2   18   52 o   20.368   6.8502  -6.2503   5.1756  ?   -3.1001   6.6682 -11.0239   8.2085   21.145   9.8142   19.591   9.5595 1.554785 13.70042     ? 
1 1 1    2   19    0 o  548.336   11.903  2027.13   87.355  180.000  2030.68  123.762  2023.60  123.317  548.813   16.849  547.858   16.817 0.000000 0.000000  1.00 
1 1 1    2   19    1 o  921.567   8.2032  5707.84  101.385  213.100  5577.01  142.243  5842.94  144.544  910.828   11.643  932.306   11.559 -21.47858 16.40648  0.97 
1 1 1    2   19    2 o  177.691   5.7409  217.349   12.749  318.700  227.756   15.647  196.797   21.988  184.218   6.3324  171.163   9.5776 13.05586 11.48171  0.90 
1 1 1    2   19    3 o  127.487   4.9555  108.369   8.4059  263.500  103.713   11.105  114.616   12.863  124.307   6.6606  130.667   7.3391 -6.359756 9.910947  0.96 
1 1 1    2   19    4 o  863.776   9.0406  5018.64  104.742  327.400  5005.90  147.943  5031.44  148.312  862.677   12.786  864.875   12.785 -2.197998 18.08115  0.98 
1 1 1    2   19    5 o  816.089   8.1380  4477.34   88.157  229.700  4476.41  116.588  4478.57  134.712  816.134   10.650  816.043   12.307 0.9106445E-01 16.27597  0.98 
1 1 1    2   19    6 o  296.790   4.8247  591.258   19.206  311.800  593.304   27.163  589.213   27.160  297.304   6.8116  296.277   6.8346 1.027771 9.649348  0.61 
1 1 1    2   19    7 f  248.796   4.6934  415.478   15.662  171.200  415.523   22.125  415.432   22.175  248.809   6.6296  248.782   6.6454 0.2789307E-01 9.386861  0.93 
1 1 1    2   19    8 f  530.520   5.8430  1890.06   41.578  133.600  1893.14   58.809  1886.97   58.791  530.954   8.2577  530.086   8.2688 0.8672485 11.68602  0.97 
1 1 1    2   19    9 o  829.932   7.6138  4629.79   84.756  218.400  4622.36  119.802  4637.23  119.923  829.265   10.771  830.599   10.764 -1.334595 15.22763  0.99 
1 1 1    2   19   10 o  497.686   6.1647  1672.08   40.723  227.500  1728.31   54.359  1600.16   61.478  507.330   7.9884  488.041   9.3916 19.28867 12.32949  0.91 
1 1 1    2   19   11 o  415.692   5.6951  1156.17   31.456  120.000  1130.72   41.519  1190.46   48.195  410.375   7.5429  421.009   8.5346 -10.63370 11.39014  0.97 
1 1 1    2   19   12 o  345.219   5.0213  800.089   23.250   67.300  807.128   32.927  793.089   32.835  346.734   7.0799  343.703   7.1225 3.030914 10.04262  0.90 
1 1 1    2   19   13 o  426.089   6.1688  1219.64   35.255  164.300  1208.20   49.784  1231.14   49.931  424.083   8.7522  428.095   8.6957 -4.012207 12.33763  0.97 
1 1 1    2   19   14 o  477.387   6.4417  1531.51   41.246  227.100  1514.44   58.192  1548.73   58.470  474.712   9.1392  480.062   9.0806 -5.349091 12.88340  0.95 
1 1 1    2   19   15 o  429.981   5.3863  1241.81   31.064   45.200  1231.46   43.874  1252.21   43.989  428.183   7.6393  431.778   7.5955 -3.595154 10.77263  0.96 
1 1 1    2   19   16 o  192.275   5.3622  248.353   13.826  253.400  253.101   19.499  243.553   19.608  194.126   7.4885  190.423   7.6768 3.703766 10.72432  0.37 
1 1 1    2   19   17 o  421.866   6.1831  1196.00   34.979  210.100  1230.37   49.659  1162.15   49.278  427.890   8.6526  415.841   8.8349 12.04889 12.36615  0.96 
1 1 1    2   19   18 o  233.395   4.7438  365.840   14.850  128.900  368.038   21.048  363.661   20.956  234.093   6.7035  232.696   6.7141 1.396912 9.487665  0.63 
1 1 1    2   19   19 o  707.371   7.4444  3374.38   69.941   72.900  3412.93   92.949  3324.05  106.192  712.230   9.7297  702.511   11.270 9.718750 14.88878  0.97 
1 1 1    2   19   20 o  560.831   7.0104  2115.39   52.717  224.700  2194.22   75.438  2040.16   73.699  571.049   9.8490  550.613   9.9790 20.43597 14.02087  0.97 
1 1 1    2   19   21 o  394.896   5.2722  1047.59   27.900  154.000  1111.79   39.934  986.371   38.995  406.724   7.3202  383.067   7.5895 23.65707 10.54446  0.90 
1 1 1    2   19   22 o  240.272   4.7745  387.948   15.387   96.100  386.625   21.743  389.275   21.778  239.861   6.7582  240.683   6.7460 -0.8216095 9.548925  0.90 
1 1 1    2   19   23 f  114.690   4.9202   88.420   7.5675  280.800   86.241   10.681   90.616   10.723  113.269   7.0303  116.112   6.8855 -2.842911 9.840450  0.47 
1 1 1    2   19   24 o  393.351   5.6987  1042.33   29.725  ?   1034.98   45.513  1047.79   39.253  392.033   8.6554  394.669   7.4151 -2.635651 11.39731     ? 
1 1 1    2   19   25 o  308.987   5.3686  641.273   22.002  ?   651.408   33.850  633.859   28.951  311.017   8.1144  306.957   7.0317 4.060669 10.73722     ? 
1 1 1    2   19   26 o  315.707   4.9804  670.690   21.089  ?   675.490   29.893  665.933   29.758  316.833   7.0342  314.581   7.0525 2.252106 9.960751     ? 
1 1 1    2   19   27 o  255.672   5.5679  440.536   19.091  ?   445.598   26.868  435.374   27.132  257.168   7.7893  254.175   7.9583 2.993134 11.13585     ? 
1 1 1    2   19   28 o  184.864   5.0654  230.013   12.458  ?   228.268   16.569  232.283   18.897  184.111   6.7096  185.616   7.5903 -1.505142 10.13076     ? 
1 1 1    2   19   29 o  197.514   4.7707  262.810   12.639  ?   264.796   17.924  260.846   17.824  198.257   6.7404  196.771   6.7532 1.485931 9.541409     ? 
1 1 1    2   19   30 o   99.150   5.5284   67.082   7.2393  ?    61.839   10.993   71.097   9.6195   95.624   8.5710  102.676   6.9849 -7.052094 11.05675     ? 
1 1 1    2   19   31 o   48.302   8.0062   17.430   5.2583  ?    9.9487   8.4845   22.095   6.7003   39.478   13.414   57.126   8.7444 -17.64803 16.01237     ? 
1 1 1    2   19   32 o  102.181   5.7549   70.763   7.8766  ?    67.003   11.194   74.452   11.085   99.459   8.3909  104.903   7.8784 -5.444366 11.50981     ? 
1 1 1    2   19   33 o  237.848   5.5356  383.118   17.660  ?   386.462   24.992  379.783   24.957  238.894   7.7995  236.803   7.8576 2.090576 11.07128     ? 
1 1 1    2   19   34 f   52.320   7.9432   19.503   5.4044  ?    20.274   7.4862   18.665   7.8099   53.497   10.805   51.143   11.646 2.353573 15.88632     ? 
1 1 1    2   19   35 o  118.841   5.7569   96.080   9.1726  ?    93.547   13.033   98.567   12.911  117.259   8.2868  120.424   7.9934 -3.164688 11.51374     ? 
1 1 1    2   19   36 o  151.667   12.544  166.322   25.288  ?   192.320   36.048  141.130   35.484  164.160   16.372  139.173   19.009 24.98642 25.08726     ? 
1 1 1    2   19   37 o   99.455   5.8592   68.759   7.6180  ?    60.937   11.767   74.403   9.9956   94.268   9.3062  104.642   7.1216 -10.37439 11.71844     ? 
1 1 1    2   19   38 o   66.394   6.6275   30.391   5.8188  ?    29.996   8.9753   30.678   7.6425   65.873   10.158   66.915   8.5151 -1.041763 13.25498     ? 
1 1 1    2   19   39 o  132.026   5.4797  118.112   9.6136  ?   125.353   14.800  112.827   12.645  135.376   8.1505  128.676   7.3264 6.700607 10.95930     ? 
1 1 1    2   19   40 o  136.814   5.5580  126.729   10.107  ?   117.966   13.265  138.861   15.607  131.356   7.5287  142.272   8.1783 -10.91582 11.11604     ? 
1 1 1    2   19   41 o   91.048   6.0141   57.033   7.3249  ?    53.453   9.9268   61.312   10.853   87.956   8.4144   94.140   8.5951 -6.184723 12.02822     ? 
1 1 1    2   19   42 o  114.241   5.3479   89.832   8.1786  ?    82.890   11.489   96.966   11.646  109.668   7.8102  118.814   7.3075 -9.145943 10.69572     ? 
1 1 1    2   19   43 f   36.011   8.8105   8.8336   5.0854  ?    9.2770   8.2066   8.5572   6.4793   37.032   13.156   34.989   11.723 2.043026 17.62102     ? 
1 1 1    2   19   44 o   81.429   6.2851   45.944   6.7343  ?    34.947   9.0329   59.706   10.104   70.302   9.5794   92.556   8.1392 -22.25392 12.57021     ? 
1 1 1    2   19   45 o   65.085   8.0280   28.944   6.5752  ?    13.992   8.3317   53.629   10.706   42.994   13.190   87.176   9.1558 -44.18173 16.05609     ? 
1 1 1    2   19   46 o   81.086   6.0888   46.661   6.5917  ?    42.256   9.3978   50.927   9.2483   77.065   9.0917   85.108   8.1015 -8.043083 12.17759     ? 
1 1 1    2   19   47 o   45.851   8.4600   16.196   5.3336  ?    12.696   7.4852   19.806   7.6017   40.695   12.505   51.006   11.398 -10.31106 16.91996     ? 
1 1 1    2   19   48 o   60.036   8.2327   28.402   6.3766  ?    30.812   8.4267   25.173   9.7538   64.642   9.7189   55.430   13.291 9.212471 16.46538     ? 
1 1 1    2   19   49 o   21.787   7.1073  -3.9595   4.6685  ?   -0.8069   7.5971  -5.8724   5.9176   24.981   11.147   18.593   8.8200 6.388414 14.21461     ? 
1 1 1    2   19   50 f   30.104   8.1688   4.8898   5.0527  ?   -0.8782   7.1890   10.521   7.1031   24.064   10.783   36.143   12.273 -12.07845 16.33753     ? 
1 1 1    2   19   51 o   44.227   9.6135   17.959   6.2548  ?    17.608   9.2175   18.259   8.5155   43.490   13.949   44.964   13.233 -1.474174 19.22705     ? 
1 1 1    2   20    0 o  821.982   13.001  4476.77  134.662  180.000  4776.08  237.819  4335.52  163.377  841.269   21.106  802.694   15.187 -0.000000 0.000000  1.00 
1 1 1    2   20    1 f  746.141   7.6432  3733.05   75.694   27.700  3804.97  116.223  3680.08   99.750  752.250   11.519  740.032   10.049 12.21808 15.28635  0.99 
1 1 1    2   20    2 o  1054.27   9.1057  7478.30  128.760   20.000  7540.96  182.686  7416.44  181.509  1058.67   12.865  1049.88   12.889 8.783325 18.21140  0.98 
1 1 1    2   20    3 f  450.819   5.5960  1351.03   32.777  263.300  1311.68   41.210  1418.78   54.076  442.037   6.9506  459.600   8.7721 -17.56274 11.19200  0.92 
1 1 1    2   20    4 o  425.324   5.7588  1216.28   32.526   20.300  1204.15   49.492  1225.51   43.155  423.414   8.7146  427.233   7.5308 -3.819489 11.51769  0.90 
1 1 1    2   20    5 o  283.421   4.9531  538.944   18.212  325.600  538.054   22.992  540.441   29.837  283.143   6.0540  283.700   7.8409 -0.5565796 9.906140  0.83 
1 1 1    2   20    6 o  445.955   5.8499  1333.14   34.648  316.900  1318.31   45.775  1353.04   53.017  443.098   7.7020  448.812   8.8070 -5.714325 11.69973  0.98 
1 1 1    2   20    7 f  461.480   6.8103  1438.98   41.672  306.800  1489.36   55.482  1373.78   63.119  470.873   8.7847  452.087   10.409 18.78653 13.62055  0.94 
1 1 1    2   20    8 o  267.354   6.0156  497.110   20.135  202.000  532.881   24.934  430.070   34.135  281.750   6.5980  252.958   10.061 28.79204 12.03121  0.54 
1 1 1    2   20    9 o  616.262   6.8222  2550.18   55.822  131.600  2537.09   73.793  2567.69   85.352  614.506   8.9530  618.018   10.296 -3.512695 13.64448  0.98 
1 1 1    2   20   10 o  305.864   5.6376  628.391   23.128  314.000  629.843   32.718  626.941   32.699  306.218   7.9658  305.511   7.9797 0.7070313 11.27516  0.96 
1 1 1    2   20   11 f  664.701   7.1197  2960.86   62.826  247.600  2902.95   82.743  3039.70   96.541  657.166   9.3872  672.235   10.707 -15.06897 14.23933  0.97 
1 1 1    2   20   12 o  517.691   6.2402  1795.99   42.902  183.800  1836.39   65.772  1766.06   56.600  522.675   9.3818  512.706   8.2305 9.969177 12.48036  0.95 
1 1 1    2   20   13 o  125.133   5.4203  105.188   9.0955   11.800  107.647   12.858  102.726   12.868  126.599   7.5723  123.668   7.7575 2.931908 10.84057  0.82 
1 1 1    2   20   14 o  128.092   5.8599  111.967   9.4931  273.400  115.678   11.733  104.933   16.154  131.255   6.6643  124.929   9.6406 6.326187 11.71980  0.40 
1 1 1    2   20   15 o  270.048   6.1149  485.922   21.755  153.400  468.500   28.008  512.421   34.542  264.050   7.9080  276.046   9.3291 -11.99545 12.22976  0.90 
1 1 1    2   20   16 o  223.692   5.4305  336.285   16.292  217.900  339.692   22.953  332.826   23.128  224.838   7.6111  222.547   7.7481 2.291794 10.86106  0.62 
1 1 1    2   20   17 o  436.004   5.4166  1277.40   31.676   17.500  1286.85   44.875  1268.01   44.720  437.614   7.6452  434.395   7.6752 3.219452 10.83314  0.97 
1 1 1    2   20   18 o  391.515   6.0392  1030.76   31.711   13.700  1014.06   44.861  1047.43   44.830  388.337   8.6127  394.693   8.4681 -6.355713 12.07838  0.95 
1 1 1    2   20   19 o  164.958   5.0796  182.434   11.120  285.200  185.930   17.084  179.865   14.647  166.301   7.6591  163.615   6.6744 2.686600 10.15920  0.64 
1 1 1    2   20   20 o  199.043   4.7199  266.232   12.597  115.900  274.789   17.877  257.792   17.754  202.225   6.5908  195.861   6.7581 6.363815 9.439807  0.59 
1 1 1    2   20   21 o  604.115   6.2957  2456.74   51.014  ?   2457.03   72.150  2456.44   72.138  604.151   8.9036  604.079   8.9032 0.7165527E-01 12.59133     ? 
1 1 1    2   20   22 o  323.585   4.9901  704.155   21.658  ?   702.961   30.591  705.355   30.667  323.310   7.0543  323.860   7.0598 -0.5495300 9.980122     ? 
1 1 1    2   20   23 o  111.429   5.0289   83.552   7.5130  ?    80.587   10.610   86.533   10.640  109.441   7.2282  113.418   6.9938 -3.977608 10.05785     ? 
1 1 1    2   20   24 o  359.130   5.5555  868.842   26.469  ?   866.706   40.506  870.433   34.967  358.634   8.4207  359.626   7.2490 -0.9923401 11.11107     ? 
1 1 1    2   20   25 o  248.879   4.8094  416.819   16.054  ?   421.509   22.766  412.178   22.643  250.274   6.7818  247.484   6.8212 2.790634 9.618855     ? 
1 1 1    2   20   26 o  103.423   5.6187   73.370   7.6202  ?    79.394   10.047   65.213   11.692  108.577   6.8991   98.270   8.8702 10.30743 11.23736     ? 
1 1 1    2   20   27 o  167.428   5.0779  188.947   11.307  ?   189.034   15.047  188.835   17.136  167.526   6.6966  167.330   7.6352 0.1967621 10.15584     ? 
1 1 1    2   20   28 o  156.901   4.7738  165.911   10.043  ?   171.839   14.262  160.080   14.144  159.691   6.6585  154.110   6.8426 5.581192 9.547647     ? 
1 1 1    2   20   29 o   28.560   7.5911   4.0946   3.9287  ?    4.4347   5.8775   3.8198   5.2821   29.434   11.026   27.686   10.437 1.748133 15.18215     ? 
1 1 1    2   20   30 o  294.249   5.3312  586.034   20.820  ?   577.572   31.702  592.451   27.608  292.213   8.0885  296.284   6.9471 -4.070984 10.66236     ? 
1 1 1    2   20   31 o  102.192   5.0557   70.596   6.9279  ?    69.035   9.8300   72.137   9.7654  101.058   7.2520  103.326   7.0462 -2.267815 10.11140     ? 
1 1 1    2   20   32 o  174.741   5.1718  206.548   12.015  ?   206.114   15.961  207.116   18.251  174.632   6.8141  174.850   7.7820 -0.2184448 10.34367     ? 
1 1 1    2   20   33 o  115.381   5.0561   90.350   7.8067  ?    83.885   11.093   96.692   10.988  111.237   7.4352  119.524   6.8540 -8.286499 10.11230     ? 
1 1 1    2   20   34 o  215.079   5.2056  312.965   14.878  ?   307.232   19.666  320.638   22.752  212.939   6.8857  217.218   7.8090 -4.279129 10.41121     ? 
1 1 1    2   20   35 o  100.465   5.5482   68.606   7.4593  ?    66.988   10.162   70.498   10.984   99.223   7.6355  101.707   8.0517 -2.484398 11.09648     ? 
1 1 1    2   20   36 o   86.245   5.9708   49.973   6.8342  ?    56.729   10.651   45.245   8.9103   91.064   8.7201   81.426   8.1584 9.637924 11.94153     ? 
1 1 1    2   20   37 o   26.626   7.1064   2.1460   3.8392  ?    7.2378   5.5427  -2.5497   5.3227   32.861   10.837   20.392   9.1960 12.46902 14.21283     ? 
1 1 1    2   20   38 o   54.619   7.9817   22.110   5.6040  ?    16.987   8.8851   25.495   7.2216   48.285   13.297   60.953   8.8331 -12.66857 15.96332     ? 
1 1 1    2   20   39 o  213.962   4.9335  312.457   14.153  ?   302.109   20.009  322.816   20.020  210.356   7.0917  217.569   6.8605 -7.213028 9.867053     ? 
1 1 1    2   20   40 o  159.787   5.4568  175.456   11.539  ?   174.402   15.125  176.924   17.850  159.538   7.0681  160.035   8.3155 -0.4973297 10.91353     ? 
1 1 1    2   20   41 o   29.275   7.8273   4.3617   4.2799  ?    2.2360   5.8916   6.7369   6.2277   26.153   10.659   32.397   11.466 -6.244024 15.65464     ? 
1 1 1    2   20   42 o   38.517   7.6998   10.634   4.6818  ?    3.2246   6.8057   17.292   6.4508   28.486   11.512   48.549   10.229 -20.06356 15.39963     ? 
1 1 1    2   20   43 f   38.105   8.5702   10.801   5.1905  ?    5.3614   8.4579   14.087   6.5740   32.763   12.969   43.448   11.207 -10.68481 17.14044     ? 
1 1 1    2   20   44 o   47.147   9.1513   17.039   5.9629  ?    16.672   8.3746   17.417   8.4924   46.646   12.934   47.647   12.950 -1.000317 18.30258     ? 
1 1 1    2   20   45 o   46.165   7.6511   16.962   5.4825  ?    3.3884   8.3546   27.228   7.2657   30.335   12.562   61.996   8.7377 -31.66045 15.30221     ? 
1 1 1    2   20   46 o   39.533   7.8971   11.554   5.2601  ?    0.7001   7.9489   20.009   7.0159   27.348   11.823   51.718   10.473 -24.36962 15.79419     ? 
1 1 1    2   20   47 o   22.430   7.1682  -2.1127   4.6242  ?   -3.5257   6.6726  -0.8070   6.4142   21.627   9.9593   23.232   10.312 -1.605040 14.33633     ? 
1 1 1    2   20   48 o   31.646   8.4587   5.9532   5.0516  ?    10.638   7.6581   2.3449   6.7213   36.831   12.737   26.460   11.135 10.37114 16.91744     ? 
1 1 1    2   20   49 o   79.381   8.3147   52.113   8.0239  ?    34.489   11.787   67.335   10.954   63.021   14.275   95.741   8.5301 -32.72038 16.62936     ? 
1 1 1    2   20   50 o   27.173   8.2742   2.7723   5.4536  ?    2.6400   8.0406   2.8850   7.4215   27.394   11.866   26.953   11.534 0.4413624 16.54833     ? 
1 1 1    2   21    0 o  134.387   6.8327  124.173   12.035  180.000  106.446   17.226  141.075   16.821  124.600   10.478  144.175   8.7728 0.000000 0.000000  0.94 
1 1 1    2   21    1 o  488.107   5.6402  1600.11   36.920   21.200  1560.50   51.932  1640.59   52.499  481.995   8.0328  494.219   7.9197 -12.22482 11.28038  0.83 
1 1 1    2   21    2 o  421.955   5.3231  1195.74   30.127  331.300  1196.21   42.617  1195.26   42.594  422.039   7.5285  421.871   7.5274 0.1683655 10.64610  0.97 
1 1 1    2   21    3 o  212.409   4.8119  302.827   13.268   30.300  302.518   16.768  303.345   21.698  212.295   5.8888  212.523   7.6119 -0.2277832 9.623877  0.78 
1 1 1    2   21    4 o  197.344   4.7944  261.653   12.274   56.900  262.137   15.510  260.844   20.080  197.618   5.8513  197.071   7.5965 0.5471344 9.588739  0.95 
1 1 1    2   21    5 o  433.633   6.5238  1246.89   35.826   66.700  1213.78   43.674  1315.01   62.645  425.099   7.6596  442.166   10.563 -17.06616 13.04761  0.85 
1 1 1    2   21    6 o  388.950   6.3119  1009.52   31.072  204.800  995.326   37.963  1038.32   54.084  384.969   7.3521  392.931   10.262 -7.962250 12.62377  0.97 
1 1 1    2   21    7 f  324.522   5.3370  708.860   22.990  170.100  718.233   30.508  696.543   34.972  327.046   6.9547  321.997   8.0973 5.048767 10.67398  0.73 
1 1 1    2   21    8 o  127.703   5.0655  107.991   8.6122  274.700  122.859   13.189   96.939   11.371  135.257   7.2700  120.150   7.0559 15.10687 10.13108  0.83 
1 1 1    2   21    9 o  599.510   6.7308  2416.99   53.580  304.600  2422.68   70.975  2409.45   81.700  600.431   8.8128  598.589   10.176 1.842224 13.46150  0.97 
1 1 1    2   21   10 o  190.355   4.9920  242.988   12.635  328.800  245.974   19.227  240.719   16.764  191.367   7.4905  189.344   6.6009 2.023056 9.983959  0.73 
1 1 1    2   21   11 o  155.218   5.0037  161.263   10.337  162.400  166.158   15.722  157.536   13.719  157.273   7.4532  153.163   6.6782 4.109650 10.00741  0.62 
1 1 1    2   21   12 o  244.639   5.1188  402.984   16.605  240.600  408.402   21.973  395.771   25.355  246.594   6.6434  242.685   7.7894 3.909073 10.23761  0.92 
1 1 1    2   21   13 o  125.913   5.2096  107.174   8.6686   41.100  110.652   11.431  102.467   13.298  128.354   6.6400  123.473   8.0294 4.880981 10.41923  0.62 
1 1 1    2   21   14 o  149.535   5.4502  150.246   10.922  272.300  142.127   15.328  158.621   15.568  145.425   7.8583  153.644   7.5542 -8.218796 10.90040  0.63 
1 1 1    2   21   15 o  153.746   5.2505  161.581   10.613  157.100  141.736   16.078  176.905   14.128  145.200   8.2552  162.292   6.4901 -17.09221 10.50095  0.71 
1 1 1    2   21   16 o  290.313   4.8857  566.340   19.019  305.100  547.548   26.788  585.439   27.006  285.450   6.9966  295.176   6.8212 -9.726257 9.771489  0.26 
1 1 1    2   21   17 o  165.509   5.5062  184.929   12.147  271.000  160.946   17.160  209.017   17.197  154.682   8.2708  176.335   7.2710 -21.65273 11.01240  0.24 
1 1 1    2   21   18 o  266.822   5.9010  480.342   19.918  119.700  474.806   34.362  483.143   24.443  265.519   9.6485  268.124   6.7966 -2.605011 11.80203  0.91 
1 1 1    2   21   19 o   54.034   7.0777   20.297   4.9396  ?    20.089   6.8992   20.515   7.0754   53.756   9.9346   54.312   10.084 -0.5566483 14.15541     ? 
1 1 1    2   21   20 o  140.740   4.7622  133.203   8.9890  ?   131.826   12.748  134.564   12.677  140.014   6.7881  141.467   6.6809 -1.452286 9.524343     ? 
1 1 1    2   21   21 o  214.271   4.7418  308.786   13.627  ?   304.987   19.238  312.613   19.306  212.946   6.7356  215.597   6.6761 -2.651367 9.483566     ? 
1 1 1    2   21   22 o  100.136   5.0480   67.484   6.7798  ?    67.159   9.6228   67.805   9.5537   99.895   7.1818  100.378   7.0959 -0.4829941 10.09603     ? 
1 1 1    2   21   23 o  140.342   5.2487  132.842   9.7420  ?   131.358   15.046  133.914   12.784  139.617   8.0343  141.067   6.7562 -1.450653 10.49747     ? 
1 1 1    2   21   24 o   27.099   7.6060   2.6021   4.0626  ?    3.0948   6.3837   2.2667   5.2668   28.582   11.282   25.615   10.204 2.967815 15.21206     ? 
1 1 1    2   21   25 o   60.352   7.3129   24.978   5.7531  ?    21.139   7.8921   29.332   8.4043   54.857   11.107   65.847   9.5156 -10.99078 14.62575     ? 
1 1 1    2   21   26 o  234.930   5.8326  372.796   17.358  ?   372.843   21.305  372.703   29.935  235.225   6.7527  234.634   9.5119 0.5908356 11.66512     ? 
1 1 1    2   21   27 o  135.704   4.8448  124.200   8.8182  ?   123.761   12.514  124.632   12.428  135.462   6.8876  135.946   6.8155 -0.4836578 9.689669     ? 
1 1 1    2   21   28 o  225.061   5.1590  341.570   15.435  ?   345.194   23.498  338.819   20.472  226.013   7.7512  224.110   6.8103 1.902847 10.31800     ? 
1 1 1    2   21   29 o  149.711   5.6396  148.352   10.856  ?   163.303   18.533  140.541   13.395  155.158   8.9051  144.263   6.9224 10.89484 11.27924     ? 
1 1 1    2   21   30 o  217.821   5.1147  317.893   14.821  ?   343.375   22.759  299.131   19.529  225.253   7.5329  210.389   6.9206 14.86446 10.22932     ? 
1 1 1    2   21   31 o   99.799   5.4887   66.362   7.2833  ?    57.415   9.6062   78.458   11.170   92.021   7.7829  107.577   7.7414 -15.55544 10.97734     ? 
1 1 1    2   21   32 o   41.202   7.7568   11.913   4.3830  ?    9.7658   5.9450   14.469   6.4876   37.381   11.072   45.022   10.867 -7.641441 15.51367     ? 
1 1 1    2   21   33 o  154.911   5.5873  163.103   11.592  ?   150.957   16.148  176.017   16.650  148.915   8.0844  160.908   7.7145 -11.99313 11.17461     ? 
1 1 1    2   21   34 o  115.423   5.0923   90.561   7.8703  ?    97.499   11.219   83.838   11.044  119.822   6.9804  111.023   7.4162 8.799812 10.18462     ? 
1 1 1    2   21   35 o  163.394   5.2464  181.126   11.364  ?   185.893   17.550  177.684   14.913  165.067   7.9269  161.722   6.8748 3.345001 10.49284     ? 
1 1 1    2   21   36 f  110.968   5.6004   83.576   8.2241  ?    87.982   12.849   80.519   10.704  113.277   8.4570  108.660   7.3442 4.617455 11.20077     ? 
1 1 1    2   21   37 o  119.081   5.4491   96.989   8.6486  ?    98.436   11.651   95.212   12.907  120.200   7.2267  117.962   8.1575 2.237411 10.89817     ? 
1 1 1    2   21   38 f   37.284   8.7276   9.3472   4.9550  ?    10.615   8.1278   8.5973   6.2510   39.247   13.130   35.320   11.502 3.927010 17.45514     ? 
1 1 1    2   21   39 o   62.917   6.5647   27.586   5.5326  ?    26.825   7.9557   28.298   7.6993   62.006   9.5658   63.828   8.9932 -1.822807 13.12943     ? 
1 1 1    2   21   40 o   65.014   7.9689   29.308   6.4839  ?    26.686   7.9406   34.554   11.232   61.732   9.5899   68.295   12.730 -6.562439 15.93787     ? 
1 1 1    2   21   41 o   66.632   6.7214   31.346   6.0010  ?    31.331   8.3051   31.362   8.6808   66.693   9.2841   66.571   9.7218 0.1216431 13.44279     ? 
1 1 1    2   21   42 o  126.216   6.1234  109.346   9.9482  ?   119.209   16.874  104.091   12.316  129.831   9.6896  122.602   7.4896 7.228775 12.24676     ? 
1 1 1    2   21   43 o   58.050   7.4224   25.017   5.5546  ?    19.979   8.0704   29.552   7.6567   51.342   11.944   64.757   8.8151 -13.41568 14.84480     ? 
1 1 1    2   21   44 o   37.144   7.6231   8.4238   4.8979  ?   -0.9160   6.7264   18.965   7.1459   24.097   10.635   50.191   10.925 -26.09437 15.24613     ? 
1 1 1    2   21   45 o   99.753   5.8382   70.890   7.7208  ?    60.054   11.046   81.241   10.796   91.776   8.9732  107.730   7.4714 -15.95427 11.67646     ? 
1 1 1    2   21   46 o   74.473   6.4776   40.496   6.4701  ?    40.735   9.2123   40.264   9.0891   74.664   9.1987   74.282   9.1226 0.3825378 12.95523     ? 
1 1 1    2   21   47 o   44.957   8.4573   14.794   5.6037  ?    6.7580   7.2388   26.812   8.8519   31.783   12.160   58.130   11.757 -26.34702 16.91462     ? 
1 1 1    2   21   48 o   24.630   7.6309  -0.0382   4.9018  ?    3.0644   7.0600  -2.9259   6.8112   27.281   11.442   21.980   10.100 5.300884 15.26182     ? 
1 1 1    2   21   49 o   51.373   8.6445   24.456   6.4482  ?    12.624   10.094   32.611   8.3811   37.696   14.375   65.051   9.6056 -27.35462 17.28893     ? 
1 1 1    2   22    0 o  131.426   7.0033  119.578   11.946   0.0000  141.950   16.726   96.282   17.068  144.633   8.6939  118.219   10.982 -0.000000 0.000000  0.25 
1 1 1    2   22    1 o  232.993   5.4242  364.651   16.937  109.400  385.060   24.122  344.806   23.786  239.430   7.5113  226.555   7.8276 12.87540 10.84848  0.91 
1 1 1    2   22    2 o  365.008   6.2285  893.963   28.764  210.200  899.917   49.841  890.990   35.222  365.787   10.159  364.228   7.2096 1.558838 12.45701  0.91 
1 1 1    2   22    3 o  423.155   6.9091  1203.52   38.401   62.200  1201.01   49.500  1207.30   60.855  422.719   8.7304  423.591   10.711 -0.8724060 13.81818  0.93 
1 1 1    2   22    4 o  247.808   5.1090  412.695   16.797  172.600  414.004   22.196  410.941   25.694  248.296   6.6647  247.319   7.7454 0.9772644 10.21807  0.60 
1 1 1    2   22    5 o  407.379   5.6949  1115.90   30.797   43.900  1119.90   40.774  1110.59   46.992  408.289   7.4454  406.469   8.6193 1.819702 11.38975  0.95 
1 1 1    2   22    6 o  444.084   5.8958  1330.98   34.708   30.400  1363.45   46.034  1288.20   52.835  450.469   7.6189  437.699   8.9996 12.76956 11.79153  0.94 
1 1 1    2   22    7 o  298.652   5.2489  599.270   20.825   10.900  599.244   27.608  599.305   31.720  298.682   6.8912  298.621   7.9193 0.6079102E-01 10.49784  0.65 
1 1 1    2   22    8 o   87.528   6.0710   51.477   7.1038   40.200   45.974   9.8845   57.356   10.216   82.684   8.9126   92.372   8.2458 -9.687813 12.14203  0.73 
1 1 1    2   22    9 o  205.240   5.3993  283.039   14.862  195.200  282.091   20.873  284.015   21.167  204.893   7.5951  205.586   7.6762 -0.6934357 10.79859  0.27 
1 1 1    2   22   10 o  159.419   5.0749  169.643   10.760   40.000  162.836   14.197  178.831   16.493  155.700   6.7979  163.138   7.5371 -7.438522 10.14988  0.90 
1 1 1    2   22   11 o  423.331   6.1807  1205.12   35.094   42.400  1204.10   49.528  1206.15   49.734  423.153   8.7262  423.509   8.7553 -0.3555298 12.36131  0.96 
1 1 1    2   22   12 o  184.092   5.0841  228.885   12.393   62.700  235.472   16.407  220.135   18.911  187.223   6.5336  180.960   7.7914 6.263290 10.16829  0.82 
1 1 1    2   22   13 o  725.324   7.5587  3547.65   72.790  169.800  3529.48  110.975  3561.36   96.431  723.439   11.437  727.209   9.8863 -3.770081 15.11734  0.98 
1 1 1    2   22   14 o   91.332   5.5624   56.166   6.7648  258.700   55.492   10.166   56.701   9.0627   90.824   8.3447   91.839   7.3571 -1.015343 11.12477  0.64 
1 1 1    2   22   15 o  518.577   6.3100  1810.79   43.415  330.300  1805.20   66.407  1814.96   57.374  517.738   9.5627  519.416   8.2352 -1.678040 12.61997  0.95 
1 1 1    2   22   16 o  379.874   6.0025  971.133   30.582  ?   984.812   43.509  957.775   42.995  382.519   8.4802  377.229   8.4974 5.289978 12.00497     ? 
1 1 1    2   22   17 o  161.366   5.8896  179.115   11.871  ?   164.587   20.573  186.366   14.535  156.231   9.8178  166.501   6.5086 -10.26964 11.77927     ? 
1 1 1    2   22   18 o  443.265   5.4658  1322.58   32.497  ?   1325.10   45.997  1320.07   45.917  443.686   7.7291  442.844   7.7304 0.8423767 10.93152     ? 
1 1 1    2   22   19 o  294.471   4.9502  583.421   19.552  ?   582.939   27.672  583.901   27.630  294.349   7.0089  294.594   6.9925 -0.2450256 9.900476     ? 
1 1 1    2   22   20 o  431.030   5.4166  1251.09   31.314  ?   1264.72   44.380  1237.58   44.191  433.372   7.6348  428.687   7.6854 4.685242 10.83311     ? 
1 1 1    2   22   21 o  320.332   4.9847  690.823   21.417  ?   697.748   30.339  683.946   30.236  321.936   7.0261  318.728   7.0726 3.207947 9.969314     ? 
1 1 1    2   22   22 o   46.399   8.1455   15.273   4.9839  ?    14.364   7.8993   15.874   6.4238   45.283   12.564   47.515   10.371 -2.232361 16.29106     ? 
1 1 1    2   22   23 o  133.921   5.2542  121.667   9.3038  ?   116.168   14.236  125.766   12.292  131.197   8.0899  136.644   6.7067 -5.447128 10.50842     ? 
1 1 1    2   22   24 o  313.519   4.9662  662.609   20.882  ?   673.629   29.619  651.717   29.446  316.120   6.9855  310.919   7.0608 5.201233 9.932364     ? 
1 1 1    2   22   25 o  208.128   5.8729  296.444   15.445  ?   303.931   19.037  282.026   26.418  212.318   6.6848  203.937   9.6579 8.380600 11.74572     ? 
1 1 1    2   22   26 o  186.620   4.7391  234.892   11.863  ?   233.679   16.769  236.108   16.783  186.136   6.7166  187.105   6.6876 -0.9693756 9.478250     ? 
1 1 1    2   22   27 o   79.089   6.6387   43.525   6.6527  ?    39.051   11.118   46.019   8.3031   75.669   10.955   82.509   7.5026 -6.840012 13.27744     ? 
1 1 1    2   22   28 o  191.107   5.0905  246.161   12.932  ?   252.605   19.758  241.332   17.104  193.194   7.6249  189.021   6.7464 4.173721 10.18101     ? 
1 1 1    2   22   29 o  220.704   5.1341  327.939   15.070  ?   342.590   23.058  317.015   19.911  224.875   7.6445  216.532   6.8555 8.342636 10.26821     ? 
1 1 1    2   22   30 o  178.756   4.8191  216.340   11.548  ?   225.715   16.381  207.078   16.281  182.638   6.6869  174.875   6.9411 7.762817 9.638102     ? 
1 1 1    2   22   31 o   90.288   5.5950   54.910   6.7182  ?    51.736   8.8443   59.240   10.330   87.287   7.5542   93.290   8.2552 -6.003349 11.18997     ? 
1 1 1    2   22   32 o   53.721   7.0915   19.837   4.9769  ?    16.703   6.6088   23.943   7.5643   48.361   10.490   59.082   9.5454 -10.72104 14.18297     ? 
1 1 1    2   22   33 o  108.804   5.5183   80.337   7.9702  ?    78.476   10.490   82.877   12.259  107.431   7.2799  110.177   8.2952 -2.746475 11.03663     ? 
1 1 1    2   22   34 o   28.473   7.4254   4.0827   3.9272  ?    0.8712   5.6640   7.0562   5.4500   24.438   10.249   32.508   10.747 -8.070776 14.85071     ? 
1 1 1    2   22   35 o   61.650   6.9973   26.884   5.5375  ?    24.901   8.4914   28.352   7.3044   58.969   11.144   64.331   8.4653 -5.362080 13.99461     ? 
1 1 1    2   22   36 o  192.364   5.2455  253.608   13.367  ?   246.392   20.405  259.033   17.692  189.667   8.0208  195.061   6.7622 -5.393433 10.49093     ? 
1 1 1    2   22   37 o   71.519   6.1798   35.663   5.8509  ?    29.313   8.2891   41.969   8.2600   64.919   9.5194   78.119   7.8831 -13.20033 12.35969     ? 
1 1 1    2   22   38 o   73.291   6.6622   37.133   6.4623  ?    39.313   10.099   35.621   8.4096   74.906   10.051   71.676   8.7473 3.230568 13.32445     ? 
1 1 1    2   22   39 o   96.914   6.8526   68.056   8.2992  ?    72.507   10.278   59.715   14.070  102.516   7.4744   91.312   11.488 11.20366 13.70515     ? 
1 1 1    2   22   40 o   94.766   6.7722   61.572   8.2418  ?    57.081   10.130   70.366   14.175   90.398   8.3547   99.133   10.661 -8.735039 13.54442     ? 
1 1 1    2   22   41 o  104.393   6.5114   76.612   8.7139  ?    76.775   14.609   76.521   10.857  103.751   10.498  105.035   7.7061 -1.284592 13.02279     ? 
1 1 1    2   22   42 o   39.355   8.1352   10.987   4.7782  ?    16.875   7.1735   6.2912   6.4062   47.222   11.445   31.488   11.564 15.73340 16.27037     ? 
1 1 1    2   22   43 o   24.176   7.3574   0.3896   4.3177  ?    0.6980   6.0637   0.0725   6.1494   24.403   10.434   23.950   10.376 0.4527397 14.71480     ? 
1 1 1    2   22   44 o   25.672   7.7050   1.3057   4.6189  ?    0.6951   6.6909   1.8616   6.3842   25.345   10.902   25.998   10.891 -0.6525383 15.40995     ? 
1 1 1    2   22   45 o   48.777   8.0456   18.976   5.4167  ?    12.610   7.8599   24.734   7.4754   39.636   12.897   57.918   9.6227 -18.28216 16.09112     ? 
1 1 1    2   22   46 o   30.277   8.4589   5.5403   5.0745  ?    5.4386   6.9974   5.6530   7.3701   29.989   11.820   30.564   12.104 -0.5742359 16.91786     ? 
1 1 1    2   22   47 o   24.226   7.5319   0.0995   4.7058  ?   -1.1275   6.2965   1.6518   7.0826   22.453   10.074   25.998   11.199 -3.545382 15.06386     ? 
1 1 1    2   22   48 o   25.198   7.7405   1.3079   5.0215  ?   -3.3723   8.1309   4.1935   6.3845   23.263   10.811   27.133   11.081 -3.869566 15.48098     ? 
1 1 1    2   23    0 o  119.145   10.578  109.647   13.328   0.0000   79.637   24.006  123.021   16.026  103.834   19.157  134.456   8.9780 0.000000 0.000000  0.67 
1 1 1    2   23    1 o  149.112   7.3103  144.469   13.063   4.8000  161.270   25.527  138.507   15.205  154.668   12.305  143.557   7.8966 11.11116 14.62066  0.35 
1 1 1    2   23    2 o  328.150   5.3753  723.705   23.413   73.000  724.235   30.966  722.999   35.774  328.338   7.0313  327.963   8.1323 0.3750000 10.75053  0.91 
1 1 1    2   23    3 o  463.875   6.4075  1446.95   39.854   72.800  1395.03   55.944  1500.45   56.789  455.414   9.1584  472.337   8.9637 -16.92328 12.81506  0.90 
1 1 1    2   23    4 o  321.362   6.1426  701.827   24.856  154.300  716.464   30.486  672.804   42.930  326.568   6.9600  316.156   10.124 10.41190 12.28527  0.83 
1 1 1    2   23    5 o  186.074   5.9489  224.671   14.559  308.000  192.468   18.504  276.996   23.587  169.199   8.1535  202.949   8.6648 -33.74974 11.89780  0.90 
1 1 1    2   23    6 o  208.906   5.6165  283.181   14.899  117.100  263.633   18.063  324.788   26.353  198.089   6.7985  219.723   8.9420 -21.63382 11.23294  0.87 
1 1 1    2   23    7 o   33.584   8.0004   7.2237   4.5471   56.300   10.380   5.3557  -0.9261   8.6059   38.575   10.197   28.593   12.331 9.981873 16.00087  0.57 
1 1 1    2   23    8 o  523.273   7.1783  1851.22   47.494  166.800  1865.04   58.285  1823.93   81.934  526.579   8.2522  519.968   11.748 6.611511 14.35667  0.97 
1 1 1    2   23    9 o  509.828   6.2492  1749.22   42.279  175.300  1749.46   55.870  1748.91   64.673  509.996   8.1675  509.660   9.4606 0.3352966 12.49842  0.93 
1 1 1    2   23   10 o  427.085   5.3792  1226.39   30.813  272.100  1210.56   43.447  1242.40   43.708  424.310   7.6340  429.860   7.5807 -5.550079 10.75846  0.94 
1 1 1    2   23   11 o  338.185   5.4230  771.680   24.333  163.600  787.832   32.322  750.552   36.969  342.355   7.0389  334.015   8.2517 8.339996 10.84607  0.78 
1 1 1    2   23   12 o  201.618   5.3747  273.363   14.534  ?   276.368   20.674  270.426   20.437  202.713   7.6036  200.522   7.5984 2.190979 10.74943     ? 
1 1 1    2   23   13 o  161.079   5.7339  173.633   11.693  ?   177.629   20.312  171.652   14.301  162.365   9.3270  159.792   6.6722 2.572388 11.46782     ? 
1 1 1    2   23   14 o  389.435   5.6576  1020.79   29.231  ?   1022.06   44.766  1019.85   38.596  389.539   8.5679  389.332   7.3909 0.2062683 11.31521     ? 
1 1 1    2   23   15 o   60.622   9.4840   26.007   7.0351  ?    23.595   13.117   26.981   8.3353   58.008   16.224   63.236   9.8273 -5.227631 18.96810     ? 
1 1 1    2   23   16 o  171.620   4.6980  198.134   10.813  ?   194.748   15.326  201.490   15.257  170.154   6.7153  173.085   6.5717 -2.931427 9.395921     ? 
1 1 1    2   23   17 o   78.248   5.3813   41.232   5.6474  ?    40.941   8.0235   41.517   7.9501   77.972   7.6719   78.524   7.5482 -0.5525436 10.76260     ? 
1 1 1    2   23   18 o   95.936   5.3636   61.199   6.8499  ?    52.154   9.1587   72.681   10.319   87.985   7.7607  103.887   7.4057 -15.90216 10.72723     ? 
1 1 1    2   23   19 o  331.090   5.0085  738.344   22.242  ?   736.600   31.434  740.094   31.476  330.698   7.0867  331.482   7.0794 -0.7847900 10.01699     ? 
1 1 1    2   23   20 o   91.086   5.2402   55.932   6.3981  ?    53.375   9.0000   58.546   9.0974   88.972   7.5416   93.200   7.2774 -4.227638 10.48033     ? 
1 1 1    2   23   21 o   70.905   6.0465   34.034   5.7219  ?    34.742   7.7629   33.192   8.4668   71.742   8.0673   70.068   9.0089 1.673645 12.09305     ? 
1 1 1    2   23   22 o  234.296   5.1627  370.809   16.033  ?   366.963   24.567  373.662   21.160  233.129   7.8567  235.464   6.6999 -2.334915 10.32545     ? 
1 1 1    2   23   23 o  236.009   4.7643  375.606   15.082  ?   378.672   21.359  372.558   21.298  236.973   6.7199  235.045   6.7555 1.927750 9.528598     ? 
1 1 1    2   23   24 o  134.196   6.0243  124.438   10.173  ?   129.775   12.553  114.228   17.363  138.705   6.7475  129.687   9.9819 9.017380 12.04859     ? 
1 1 1    2   23   25 o  185.583   5.1765  232.923   12.724  ?   233.895   16.746  231.595   19.572  186.155   6.7066  185.012   7.8871 1.143127 10.35299     ? 
1 1 1    2   23   26 o  209.314   5.0913  295.128   14.176  ?   304.563   21.618  288.010   18.777  212.142   7.5975  206.486   6.7796 5.656036 10.18261     ? 
1 1 1    2   23   27 o   84.867   5.7132   48.701   6.4675  ?    50.187   9.7297   47.524   8.6568   85.981   8.4368   83.753   7.7061 2.227791 11.42644     ? 
1 1 1    2   23   28 o  142.408   5.2032  137.138   9.8603  ?   140.011   14.977  134.940   13.100  143.633   7.7742  141.182   6.9176 2.451447 10.40634     ? 
1 1 1    2   23   29 f   95.760   5.6394   63.128   7.1399  ?    56.179   10.649   68.804   9.6237   90.780   8.7455  100.739   7.1223 -9.959091 11.27874     ? 
1 1 1    2   23   30 o   57.319   6.9505   22.741   5.1948  ?    21.800   6.9025   23.971   7.8893   56.449   9.1164   58.189   10.494 -1.740555 13.90097     ? 
1 1 1    2   23   31 f  111.898   5.0719   85.102   7.6103  ?    87.489   10.780   82.731   10.745  113.481   7.0825  110.315   7.2618 3.165451 10.14376     ? 
1 1 1    2   23   32 f   62.755   7.0943   28.325   5.6295  ?    31.895   7.4286   23.509   8.6279   68.333   8.1049   57.176   11.646 11.15715 14.18861     ? 
1 1 1    2   23   33 o  155.581   4.8686  164.700   10.158  ?   168.931   14.475  160.594   14.259  157.561   6.8495  153.600   6.9208 3.960434 9.737247     ? 
1 1 1    2   23   34 o   90.241   5.9137   56.461   7.0232  ?    51.591   10.745   60.093   9.2798   86.592   9.2514   93.890   7.3688 -7.297661 11.82739     ? 
1 1 1    2   23   35 o  104.868   5.2347   75.518   7.3195  ?    66.185   10.344   84.879   10.359   98.225   7.8511  111.512   6.9258 -13.28678 10.46933     ? 
1 1 1    2   23   36 o   83.056   5.6956   47.599   6.3400  ?    49.690   8.9611   45.503   8.9711   84.937   7.8658   81.175   8.2394 3.761543 11.39115     ? 
1 1 1    2   23   37 o   33.043   8.3804   6.8851   4.6549  ?    6.7491   7.4104   6.9737   5.9824   33.557   12.418   32.530   11.257 1.027229 16.76078     ? 
1 1 1    2   23   38 o  166.581   5.3063  191.227   11.778  ?   185.983   15.689  198.001   17.828  164.225   7.1223  168.938   7.8678 -4.712509 10.61265     ? 
1 1 1    2   23   39 o   27.311   8.1421   1.3127   5.0382  ?    0.0445   6.5763   3.1146   7.8391   24.882   10.755   29.739   12.227 -4.857038 16.28424     ? 
1 1 1    2   23   40 o   45.951   8.6727   14.766   5.4578  ?    22.482   8.8961   10.109   6.9114   54.525   12.439   37.376   12.088 17.14869 17.34535     ? 
1 1 1    2   23   41 o   93.830   6.8141   62.898   8.0869  ?    63.184   13.917   62.752   9.9367   92.991   11.158   94.669   7.8255 -1.678467 13.62823     ? 
1 1 1    2   23   42 o   40.168   9.0379   11.788   5.6300  ?    16.576   8.3291   7.7598   7.6397   46.099   12.941   34.237   12.620 11.86189 18.07572     ? 
1 1 1    2   23   43 o   97.003   6.8367   67.887   8.5733  ?    66.919   10.775   69.558   14.154   97.039   8.2782   96.967   10.883 0.7257080E-01 13.67336     ? 
1 1 1    2   23   44 o   55.700   8.1016   24.136   5.9579  ?    19.566   8.3246   28.934   8.5308   49.110   12.581   62.290   10.211 -13.17958 16.20320     ? 
1 1 1    2   23   45 o   52.768   8.3683   22.267   5.8137  ?    28.246   8.6033   17.243   7.8870   59.916   11.114   45.619   12.513 14.29704 16.73657     ? 
1 1 1    2   23   46 o   33.489   8.6746   7.0694   5.4245  ?    1.6130   7.2218   14.133   8.2171   26.138   11.284   40.840   13.178 -14.70186 17.34913     ? 
1 1 1    2   23   47 o   33.222   7.4077   6.4726   5.1361  ?   -7.9988   7.7177   17.977   6.8812   20.147   9.6953   46.297   11.202 -26.14952 14.81534     ? 
1 1 1    2   24    0 o  604.794   8.8938  2464.78   72.073  180.000  2497.91  102.454  2432.32  101.409  608.827   12.558  600.761   12.597 0.000000 0.000000  1.00 
1 1 1    2   24    1 o  305.134   5.2796  626.348   21.398   99.800  623.453   32.574  628.545   28.379  304.459   7.9766  305.809   6.9187 -1.349548 10.55912  0.88 
1 1 1    2   24    2 o  481.453   6.0568  1554.38   38.731   30.700  1597.22   59.408  1522.71   51.079  487.100   9.0929  475.805   8.0036 11.29544 12.11353  0.91 
1 1 1    2   24    3 o  299.583   5.2396  600.815   20.868  115.400  622.451   31.937  584.695   27.567  304.225   7.8266  294.940   6.9683 9.285248 10.47914  0.94 
1 1 1    2   24    4 o  432.225   6.5876  1255.60   35.986  ?   1250.90   44.018  1265.07   62.490  431.299   7.6090  433.152   10.756 -1.853149 13.17520     ? 
1 1 1    2   24    5 o   67.892   6.2454   31.151   5.5873  ?    31.715   7.2896   30.348   8.6992   68.665   7.9149   67.119   9.6629 1.545723 12.49071     ? 
1 1 1    2   24    6 o  556.035   6.4989  2085.83   47.983  ?   2055.81   72.937  2108.73   63.711  552.330   9.8453  559.739   8.4860 -7.408630 12.99775     ? 
1 1 1    2   24    7 o  357.417   5.2753  862.592   24.449  ?   872.675   30.953  845.864   39.867  360.342   6.4042  354.493   8.3845 5.848816 10.55054     ? 
1 1 1    2   24    8 o  389.724   6.4020  1024.76   31.549  ?   1027.80   38.674  1018.72   54.545  390.886   7.3764  388.563   10.466 2.323456 12.80400     ? 
1 1 1    2   24    9 o  133.841   5.7652  121.274   10.177  ?   149.982   14.637   94.408   14.160  149.311   7.3086  118.371   8.9183 30.93974 11.53050     ? 
1 1 1    2   24   10 o  406.891   6.5002  1119.14   33.440  ?   1106.84   57.747  1125.34   41.017  404.850   10.634  408.932   7.4780 -4.082031 13.00031     ? 
1 1 1    2   24   11 o  502.434   7.1170  1723.73   45.161  ?   1643.69   77.390  1765.06   55.611  492.919   11.705  511.948   8.0986 -19.02924 14.23391     ? 
1 1 1    2   24   12 o  201.691   5.0938  273.562   13.633  ?   275.058   20.884  272.451   17.998  202.122   7.7032  201.261   6.6671 0.8613892 10.18768     ? 
1 1 1    2   24   13 o  222.868   5.7464  332.278   16.257  ?   341.902   28.124  327.448   19.923  225.117   9.3143  220.620   6.7327 4.496246 11.49281     ? 
1 1 1    2   24   14 o  254.042   5.9048  442.310   18.963  ?   458.069   23.448  412.517   32.240  260.921   6.7000  247.163   9.7250 13.75822 11.80958     ? 
1 1 1    2   24   15 o  316.413   5.3220  672.850   22.384  ?   685.974   34.161  662.976   29.631  319.023   7.9834  313.803   7.0399 5.219543 10.64397     ? 
1 1 1    2   24   16 o  132.057   5.6356  115.473   9.5807  ?   125.113   16.262  110.348   11.857  136.109   8.9076  128.004   6.9060 8.105209 11.27112     ? 
1 1 1    2   24   17 o  219.820   4.7312  325.442   13.949  ?   322.489   19.719  328.400   19.735  218.818   6.7187  220.822   6.6632 -2.003952 9.462479     ? 
1 1 1    2   24   18 o  151.033   4.7547  153.676   9.6310  ?   156.501   13.629  150.858   13.612  152.425   6.6661  149.641   6.7818 2.784576 9.509426     ? 
1 1 1    2   24   19 o  233.120   5.4376  366.778   17.001  ?   362.789   24.064  370.754   24.024  231.845   7.7382  234.394   7.6413 -2.549469 10.87515     ? 
1 1 1    2   24   20 o  418.625   5.3802  1183.26   30.205  ?   1154.95   42.547  1212.03   42.888  413.553   7.6704  423.696   7.5467 -10.14291 10.76044     ? 
1 1 1    2   24   21 o   98.747   5.5388   65.546   7.2491  ?    68.094   11.236   63.730   9.4879  100.331   8.3493   97.163   7.2802 3.168030 11.07755     ? 
1 1 1    2   24   22 o   89.842   5.6668   55.074   6.7501  ?    58.557   9.0743   50.760   10.100   93.117   7.2654   86.567   8.6985 6.550179 11.33359     ? 
1 1 1    2   24   23 o  187.754   5.8517  237.762   13.945  ?   235.605   17.114  242.024   24.055  186.791   6.8308  188.717   9.5032 -1.925568 11.70348     ? 
1 1 1    2   24   24 o  130.858   5.4040  114.517   9.4010  ?   106.054   12.341  126.218   14.511  125.213   7.3481  136.503   7.9257 -11.29015 10.80790     ? 
1 1 1    2   24   25 o  214.328   5.0886  307.450   14.516  ?   338.043   22.273  284.861   19.139  223.430   7.4320  205.226   6.9527 18.20407 10.17712     ? 
1 1 1    2   24   26 o  221.792   5.1386  332.768   15.158  ?   338.022   23.055  328.768   20.117  223.189   7.7012  220.395   6.8052 2.794083 10.27712     ? 
1 1 1    2   24   27 o  171.298   5.1427  198.831   11.712  ?   200.548   17.812  197.524   15.545  171.824   7.7286  170.772   6.7865 1.051880 10.28538     ? 
1 1 1    2   24   28 o   58.787   6.6580   24.122   5.0923  ?    21.093   7.2401   27.088   7.1637   54.562   10.270   63.012   8.4759 -8.450779 13.31592     ? 
1 1 1    2   24   29 f  108.662   5.3992   79.601   7.8099  ?    74.404   10.310   86.598   11.962  104.600   7.3488  112.724   7.9119 -8.123177 10.79831     ? 
1 1 1    2   24   30 o  132.874   4.9002  119.997   8.7305  ?   122.982   12.317  116.983   12.377  134.561   6.8244  131.187   7.0338 3.374115 9.800322     ? 
1 1 1    2   24   31 o  110.535   5.4770   83.285   8.0460  ?    82.059   10.650   84.915   12.282  109.719   7.2364  111.350   8.2233 -1.631134 10.95392     ? 
1 1 1    2   24   32 o   96.223   5.6793   63.728   7.2568  ?    59.521   10.833   67.153   9.7739   93.172   8.6682   99.273   7.3403 -6.100754 11.35856     ? 
1 1 1    2   24   33 o  189.890   5.2486  244.447   13.221  ?   259.502   20.498  233.721   17.301  194.645   7.8514  185.135   6.9674 9.510376 10.49711     ? 
1 1 1    2   24   34 o   58.272   7.3296   24.337   5.5010  ?    23.028   8.4614   25.296   7.2399   56.126   11.622   60.418   8.9339 -4.291428 14.65912     ? 
1 1 1    2   24   35 o   18.168   5.9388  -3.6824   3.4063  ?   -2.9962   4.6823  -4.4537   4.9644   18.398   8.4243   17.938   8.3730 0.4605255 11.87755     ? 
1 1 1    2   24   36 o   28.996   6.3816   1.6953   3.8801  ?   -8.9626   5.4418   12.717   5.5339   16.283   7.9086   41.709   10.018 -25.42607 12.76323     ? 
1 1 1    2   24   37 o   46.336   8.6208   16.415   5.4171  ?    14.511   8.4482   17.744   7.0595   43.818   13.249   48.855   11.034 -5.036819 17.24163     ? 
1 1 1    2   24   38 o  103.879   5.9092   75.872   8.1380  ?    80.107   10.927   70.598   12.194  107.518   7.5772  100.240   9.0698 7.278954 11.81843     ? 
1 1 1    2   24   39 o  129.911   5.5975  116.654   9.6643  ?   110.081   12.698  125.703   14.899  125.846   7.5227  133.976   8.2909 -8.129158 11.19508     ? 
1 1 1    2   24   40 o  102.876   6.4113   71.620   8.5235  ?    89.395   14.622   62.472   10.490  111.599   9.7684   94.153   8.3066 17.44634 12.82266     ? 
1 1 1    2   24   41 o   81.536   6.7988   49.065   6.7519  ?    69.812   9.7513   29.958   9.3581  100.043   7.2669   63.029   11.493 37.01376 13.59752     ? 
1 1 1    2   24   42 o   52.547   8.3326   21.538   5.7458  ?    17.920   7.8856   25.632   8.3895   47.436   12.293   57.658   11.252 -10.22119 16.66516     ? 
1 1 1    2   24   43 o   93.436   5.9005   63.066   7.3763  ?    59.532   10.569   66.421   10.299   90.597   8.6978   96.274   7.9758 -5.677483 11.80104     ? 
1 1 1    2   24   44 o   32.903   8.6211   8.0060   5.1879  ?    4.7675   8.1908   10.176   6.7041   30.125   12.454   35.682   11.925 -5.557611 17.24222     ? 
1 1 1    2   24   45 o   31.695   8.7850   6.8512   5.4029  ?    6.1990   8.4789   7.2970   7.0106   31.588   12.820   31.802   12.015 -0.2139874 17.56995     ? 
1 1 1    2   24   46 o   52.917   9.1910   24.657   6.5092  ?    19.576   8.6674   31.230   9.8577   46.166   13.283   59.667   12.707 -13.50100 18.38205     ? 
1 1 1    2   25    0 o  558.055   10.426  2093.98   73.438  ?   2147.09  127.894  2067.86   89.699  562.501   16.986  553.609   12.093 0.000000 0.000000     ? 
1 1 1    2   25    1 o  138.139   6.3301  133.617   11.234  ?   106.863   17.502  152.363   14.651  125.802   10.373  150.476   7.2589 -24.67406 12.66021     ? 
1 1 1    2   25    2 o  147.388   5.0687  146.108   9.9309  ?   145.744   13.185  146.585   15.097  147.208   6.6777  147.569   7.6272 -0.3605347 10.13741     ? 
1 1 1    2   25    3 o  332.039   6.4497  746.638   28.130  ?   726.563   44.208  760.297   36.465  328.083   10.046  335.994   8.0914 -7.910950 12.89934     ? 
1 1 1    2   25    4 o  281.671   5.5576  534.226   20.997  ?   533.545   29.671  534.909   29.717  281.492   7.8587  281.851   7.8607 -0.3591919 11.11528     ? 
1 1 1    2   25    5 o  330.149   5.9128  737.133   23.653  ?   740.872   28.028  727.880   44.090  331.938   6.2952  328.360   10.011 3.577728 11.82557     ? 
1 1 1    2   25    6 o  197.487   5.0620  260.954   13.290  ?   251.727   17.531  273.424   20.380  193.443   6.7566  201.531   7.5395 -8.088928 10.12400     ? 
1 1 1    2   25    7 o  317.127   5.3812  680.549   22.614  ?   701.005   30.014  653.687   34.393  322.774   6.9326  311.480   8.2323 11.29388 10.76249     ? 
1 1 1    2   25    8 o  501.516   6.2004  1691.27   41.270  ?   1664.55   54.360  1727.63   63.410  497.035   8.1539  505.996   9.3430 -8.960724 12.40071     ? 
1 1 1    2   25    9 o  323.788   6.1141  707.619   25.040  ?   704.879   43.283  708.998   30.698  323.022   9.9900  324.554   7.0518 -1.532501 12.22814     ? 
1 1 1    2   25   10 o  267.410   5.8674  480.479   19.882  ?   487.101   34.392  477.155   24.367  268.561   9.5474  266.259   6.8230 2.301544 11.73485     ? 
1 1 1    2   25   11 o  317.869   5.3557  681.034   22.606  ?   679.411   34.466  682.259   29.948  317.430   8.0950  318.308   7.0146 -0.8779907 10.71140     ? 
1 1 1    2   25   12 o  233.291   5.1279  367.662   15.879  ?   373.553   21.090  359.951   24.128  235.538   6.6757  231.044   7.7857 4.494049 10.25583     ? 
1 1 1    2   25   13 o  450.078   6.3440  1368.86   38.298  ?   1362.86   54.143  1374.88   54.179  449.084   8.9886  451.073   8.9549 -1.988922 12.68801     ? 
1 1 1    2   25   14 o  186.063   5.0786  234.455   12.523  ?   225.633   19.048  241.172   16.620  182.887   7.7650  189.239   6.5476 -6.352554 10.15712     ? 
1 1 1    2   25   15 f  183.341   5.0547  227.622   12.297  ?   234.165   16.377  219.165   18.618  186.452   6.5485  180.231   7.7016 6.220917 10.10931     ? 
1 1 1    2   25   16 o   68.035   5.7238   31.275   5.2220  ?    30.656   7.4129   31.885   7.3575   67.360   8.2046   68.711   7.9833 -1.350471 11.44765     ? 
1 1 1    2   25   17 o  333.653   5.0345  751.113   22.531  ?   749.922   31.854  752.305   31.873  333.387   7.1234  333.919   7.1164 -0.5314636 10.06908     ? 
1 1 1    2   25   18 o  247.142   4.8033  411.980   15.921  ?   406.086   22.494  417.897   22.538  245.362   6.8350  248.922   6.7505 -3.559998 9.606543     ? 
1 1 1    2   25   19 o  374.883   6.3641  949.636   30.161  ?   961.129   52.368  943.932   36.896  375.923   10.386  373.843   7.3580 2.079926 12.72812     ? 
1 1 1    2   25   20 o   91.996   5.9542   57.620   7.3086  ?    53.489   10.634   61.318   10.062   88.798   8.9280   95.194   7.8804 -6.395874 11.90840     ? 
1 1 1    2   25   21 o  216.397   5.1019  317.172   14.684  ?   321.209   19.611  312.020   22.153  218.086   6.7042  214.708   7.6922 3.378586 10.20377     ? 
1 1 1    2   25   22 o  298.501   6.0571  605.699   22.875  ?   607.385   28.068  602.365   39.474  299.726   6.9818  297.276   9.8999 2.450867 12.11414     ? 
1 1 1    2   25   23 o   76.496   6.0728   39.524   6.1416  ?    38.310   7.9820   41.286   9.6153   75.143   7.9196   77.849   9.2085 -2.706253 12.14558     ? 
1 1 1    2   25   24 o  211.140   5.1213  301.971   14.376  ?   303.924   21.856  300.482   19.085  211.594   7.7008  210.686   6.7535 0.9086456 10.24269     ? 
1 1 1    2   25   25 o  132.845   5.1740  118.736   9.1475  ?   127.606   14.011  112.147   12.076  137.067   7.6212  128.624   6.9998 8.443344 10.34795     ? 
1 1 1    2   25   26 o  161.542   5.1383  177.468   11.032  ?   175.779   16.721  178.770   14.681  160.717   7.7567  162.367   6.7411 -1.650223 10.27660     ? 
1 1 1    2   25   27 o   43.237   7.3611   13.387   4.2173  ?    13.405   6.0213   13.369   5.9087   43.258   10.487   43.216   10.333 0.4169083E-01 14.72230     ? 
1 1 1    2   25   28 o   45.467   8.0057   14.822   4.8384  ?    14.210   6.4622   15.602   7.2989   44.452   10.918   46.483   11.712 -2.030643 16.01144     ? 
1 1 1    2   25   29 o  107.107   6.1053   79.369   8.3797  ?    81.018   10.484   76.453   13.945  109.038   7.1681  105.175   9.8851 3.863670 12.21051     ? 
1 1 1    2   25   30 o  183.265   5.1846  227.371   12.619  ?   218.837   16.586  239.098   19.444  179.376   6.8939  187.154   7.7456 -7.777863 10.36922     ? 
1 1 1    2   25   31 o  120.110   5.4744   98.507   8.7299  ?    97.449   11.529   99.928   13.366  119.517   7.1918  120.703   8.2555 -1.186020 10.94881     ? 
1 1 1    2   25   32 o  101.078   5.7498   70.938   7.6855  ?    66.138   11.646   74.640   10.229   97.771   8.8805  104.384   7.3061 -6.613075 11.49961     ? 
1 1 1    2   25   33 o  114.272   5.5341   89.026   8.3900  ?    96.053   13.035   84.056   10.963  117.918   8.2413  110.625   7.3883 7.292824 11.06823     ? 
1 1 1    2   25   34 o   67.708   6.3010   31.903   5.7200  ?    33.115   8.1303   30.714   8.0489   69.017   8.7826   66.399   9.0376 2.618408 12.60210     ? 
1 1 1    2   25   35 o  108.405   5.2315   81.364   7.5880  ?    74.775   10.709   88.007   10.753  103.862   7.6873  112.949   7.0978 -9.086708 10.46300     ? 
1 1 1    2   25   36 o  101.754   5.8751   71.347   7.9315  ?    78.676   12.353   66.206   10.346  105.951   8.6922   97.556   7.9066 8.395470 11.75021     ? 
1 1 1    2   25   37 o  114.349   6.1301   91.766   9.3759  ?    88.128   13.589   95.070   12.953  111.965   9.0487  116.733   8.2725 -4.768082 12.26028     ? 
1 1 1    2   25   38 o   21.727   6.5492  -5.8154   3.9875  ?  -14.4185   5.3054   5.3534   6.0450   13.623   6.8235   29.830   11.181 -16.20731 13.09831     ? 
1 1 1    2   25   39 f   70.162   8.4332   37.065   7.6649  ?    35.510   11.534   38.295   10.258   67.707   13.175   72.618   10.531 -4.911331 16.86646     ? 
1 1 1    2   25   40 o   39.694   9.0404   12.079   5.4467  ?    11.578   8.3907   12.443   7.1604   39.171   13.339   40.217   12.206 -1.046181 18.08072     ? 
1 1 1    2   25   41 o   44.594   8.7772   15.713   5.3996  ?    13.489   7.0570   18.854   8.3863   41.092   12.033   48.096   12.781 -7.003967 17.55437     ? 
1 1 1    2   25   42 o   72.433   6.5957   38.857   6.3539  ?    43.001   8.8403   34.428   9.1386   76.961   8.5639   67.905   10.034 9.056145 13.19138     ? 
1 1 1    2   25   43 o   21.618   6.8900  -2.5260   4.2844  ?    1.6536   6.4533  -5.8203   5.7292   25.127   10.754   18.109   8.6159 7.017984 13.77994     ? 
1 1 1    2   25   44 o   38.610   8.7615   12.607   5.1381  ?    12.421   7.5609   12.767   7.0038   38.263   12.659   38.956   12.117 -0.6937447 17.52310     ? 
1 1 1    2   26    0 o   60.922   10.227   28.802   7.2360  ?    27.871   9.8316   29.901   10.689   59.937   14.075   61.907   14.840 -0.000000 0.000000     ? 
1 1 1    2   26    1 o  497.642   6.1877  1673.58   40.877  ?   1686.89   54.193  1656.02   62.262  500.173   8.0779  495.112   9.3755 5.060883 12.37549     ? 
1 1 1    2   26    2 f  284.470   4.8545  544.867   18.522  ?   541.484   26.183  548.256   26.206  283.583   6.8837  285.357   6.8468 -1.773865 9.708936     ? 
1 1 1    2   26    3 o  356.897   5.4934  858.720   26.041  ?   858.352   39.683  858.998   34.512  356.702   8.2942  357.093   7.2054 -0.3918457 10.98688     ? 
1 1 1    2   26    4 o  111.857   5.3299   85.190   7.8716  ?    78.811   11.982   90.032   10.440  108.080   8.2655  115.634   6.7314 -7.554703 10.65979     ? 
1 1 1    2   26    5 o   70.443   6.5456   33.300   5.6505  ?    32.958   6.7240   34.123   10.425   69.940   7.1676   70.947   10.955 -1.006500 13.09122     ? 
1 1 1    2   26    6 o  269.767   5.0156  493.800   17.529  ?   504.228   22.222  476.623   28.520  273.735   6.0523  265.800   7.9997 7.934418 10.03125     ? 
1 1 1    2   26    7 o  303.912   5.2929  619.094   21.380  ?   648.731   32.820  597.245   28.180  310.105   7.8906  297.720   7.0569 12.38525 10.58587     ? 
1 1 1    2   26    8 o  318.272   5.3725  684.374   22.671  ?   691.655   29.969  674.632   34.664  320.394   6.9737  316.151   8.1744 4.242523 10.74490     ? 
1 1 1    2   26    9 o  215.923   5.6369  316.782   14.710  ?   319.671   17.421  309.606   27.457  217.945   5.9592  213.900   9.5702 4.045197 11.27388     ? 
1 1 1    2   26   10 o  401.560   5.2831  1087.54   28.455  ?   1084.83   40.236  1090.25   40.247  401.057   7.4797  402.062   7.4630 -1.005280 10.56612     ? 
1 1 1    2   26   11 o  199.817   5.1090  270.956   13.525  ?   281.465   17.993  257.302   20.509  204.396   6.5629  195.237   7.8316 9.159088 10.21791     ? 
1 1 1    2   26   12 o  270.380   5.2237  494.171   18.750  ?   499.499   24.880  487.167   28.526  272.194   6.8146  268.566   7.9189 3.627747 10.44739     ? 
1 1 1    2   26   13 o  124.020   4.8400  103.804   8.0413  ?   109.896   11.386   97.742   11.358  127.672   6.6492  120.368   7.0350 7.304688 9.680017     ? 
1 1 1    2   26   14 o  112.827   5.2256   85.487   7.8531  ?    89.724   11.941   82.257   10.425  115.242   7.7250  110.411   7.0394 4.830940 10.45119     ? 
1 1 1    2   26   15 o  286.176   5.2777  554.361   20.044  ?   544.458   30.504  561.885   26.589  283.767   8.0144  288.585   6.8693 -4.817291 10.55543     ? 
1 1 1    2   26   16 o  199.941   5.0658  269.565   13.460  ?   272.948   20.531  267.015   17.824  200.949   7.6174  198.933   6.6801 2.016266 10.13153     ? 
1 1 1    2   26   17 o   39.094   7.5616   10.755   4.0847  ?    10.035   5.7920   11.468   5.7613   37.897   10.845   40.290   10.540 -2.392673 15.12310     ? 
1 1 1    2   26   18 o  156.143   5.2319  166.061   10.774  ?   158.168   16.613  171.791   14.154  152.785   8.1067  159.501   6.6160 -6.716278 10.46379     ? 
1 1 1    2   26   19 o  165.377   5.1516  184.039   11.286  ?   191.297   17.528  178.898   14.751  168.047   7.7762  162.708   6.7593 5.338776 10.30325     ? 
1 1 1    2   26   20 o   24.330   6.8201   1.9987   3.3915  ?    3.7200   4.6202  -0.0124   4.9941   26.423   9.7999   22.238   9.4876 4.185026 13.64012     ? 
1 1 1    2   26   21 o  118.096   6.1146   95.610   9.1148  ?    96.990   11.194   92.896   15.700  119.675   6.9739  116.517   10.046 3.157852 12.22918     ? 
1 1 1    2   26   22 o  113.256   5.4552   87.016   8.1765  ?    86.492   10.712   87.747   12.656  112.962   7.0701  113.550   8.3096 -0.5876923 10.91040     ? 
1 1 1    2   26   23 o  234.068   5.2035  373.524   16.163  ?   360.990   24.479  383.212   21.521  230.343   7.9231  237.794   6.7475 -7.451279 10.40696     ? 
1 1 1    2   26   24 o  112.263   4.9916   85.583   7.5158  ?    84.423   10.585   86.763   10.674  111.492   7.0781  113.034   7.0401 -1.542336 9.983120     ? 
1 1 1    2   26   25 o  159.996   5.1567  174.958   10.938  ?   167.607   16.581  180.621   14.555  156.821   7.8828  163.172   6.6503 -6.350266 10.31333     ? 
1 1 1    2   26   26 o  159.827   5.1605  172.914   10.983  ?   181.908   16.725  166.096   14.563  163.348   7.6335  156.306   6.9463 7.041702 10.32095     ? 
1 1 1    2   26   27 f  100.748   5.1917   69.224   7.0149  ?    69.303   9.8480   69.143   9.9948  100.820   7.2824  100.676   7.4015 0.1436920 10.38343     ? 
1 1 1    2   26   28 o  179.042   5.1938  218.182   12.365  ?   216.540   16.417  220.334   18.796  178.445   6.8592  179.638   7.8010 -1.192856 10.38769     ? 
1 1 1    2   26   29 o   54.230   7.4808   21.329   5.2418  ?    24.114   6.9743   17.712   7.9467   59.202   8.7829   49.258   12.112 9.944424 14.96153     ? 
1 1 1    2   26   30 o   86.173   5.9413   51.670   6.7381  ?    53.977   8.8490   48.486   10.395   88.740   7.4345   83.606   9.2695 5.133842 11.88260     ? 
1 1 1    2   26   31 o   77.792   5.6100   41.796   5.8229  ?    47.015   8.2898   36.713   8.1809   82.715   7.4720   72.870   8.3701 9.845123 11.22007     ? 
1 1 1    2   26   32 o   71.218   6.5334   35.323   6.1642  ?    35.617   9.4948   35.110   8.1043   71.263   9.9334   71.174   8.4892 0.8833313E-01 13.06675     ? 
1 1 1    2   26   33 o  111.435   5.2488   85.826   7.8421  ?    88.797   11.112   82.879   11.069  113.409   7.3053  109.462   7.5388 3.946220 10.49766     ? 
1 1 1    2   26   34 f   70.673   6.1501   35.015   5.8293  ?    34.538   8.2478   35.490   8.2400   70.169   8.7633   71.176   8.6312 -1.007210 12.30011     ? 
1 1 1    2   26   35 o   58.018   7.0742   24.192   5.3793  ?    22.468   7.5636   25.957   7.6522   55.350   10.574   60.685   9.4010 -5.335289 14.14846     ? 
1 1 1    2   26   36 o  124.685   6.0671  109.779   10.105  ?   103.159   14.642  115.800   13.964  120.761   9.0394  128.609   8.0949 -7.848602 12.13418     ? 
1 1 1    2   26   37 o   74.452   6.7738   40.017   6.6778  ?    37.043   10.014   42.398   8.9610   71.495   10.443   77.409   8.6305 -5.914223 13.54755     ? 
1 1 1    2   26   38 o   49.477   9.2548   19.176   6.2650  ?    16.772   8.7584   21.694   8.9652   46.199   13.370   52.754   12.800 -6.554417 18.50963     ? 
1 1 1    2   26   39 o   61.553   7.6997   28.674   6.1563  ?    28.166   9.2763   29.074   8.2300   60.084   11.931   63.022   9.7361 -2.938141 15.39946     ? 
1 1 1    2   26   40 o   25.746   7.5219   2.0710   4.3475  ?   -0.7852   6.1572   4.9107   6.1393   22.779   10.108   28.713   11.142 -5.934063 15.04381     ? 
1 1 1    2   26   41 o   47.331   9.2220   18.975   6.2948  ?    12.929   8.9049   25.015   8.8995   39.383   13.728   55.280   12.318 -15.89720 18.44394     ? 
1 1 1    2   26   42 f   35.191   8.6104   9.8364   4.9489  ?    10.052   7.0865   9.6315   6.9142   35.488   12.253   34.893   12.100 0.5950623 17.22083     ? 
1 1 1    2   26   43 o   63.229   8.4071   34.756   6.7314  ?    41.907   8.9431   25.407   10.224   74.207   8.9850   52.252   14.212 21.95532 16.81421     ? 
1 1 1    2   27    0 o  121.702   8.6147  102.619   12.855  ?   101.807   15.721  104.258   22.332  121.743   9.7726  121.661   14.190 -0.000000 0.000000     ? 
1 1 1    2   27    1 o  147.972   4.7329  147.582   9.3906  ?   143.189   13.271  151.987   13.289  145.756   6.7884  150.188   6.5969 -4.431854 9.465771     ? 
1 1 1    2   27    2 o  176.094   5.0842  210.240   11.860  ?   201.574   18.046  216.831   15.736  172.796   7.7862  179.391   6.5400 -6.594254 10.16840     ? 
1 1 1    2   27    3 o  355.377   5.0959  851.842   24.288  ?   866.979   34.438  836.861   34.260  358.530   7.1612  352.223   7.2518 6.307831 10.19174     ? 
1 1 1    2   27    4 o   89.586   5.1786   54.156   6.2206  ?    55.904   8.8188   52.425   8.7760   91.032   7.2225   88.140   7.4233 2.892357 10.35716     ? 
1 1 1    2   27    5 o  423.011   5.8091  1207.31   32.622  ?   1194.75   43.060  1224.22   49.979  420.659   7.6317  425.362   8.7600 -4.702759 11.61814     ? 
1 1 1    2   27    6 o   87.236   5.6645   50.690   6.5729  ?    45.900   8.6412   57.266   10.125   82.432   7.8155   92.041   8.2014 -9.608780 11.32890     ? 
1 1 1    2   27    7 o  214.110   5.1556  312.193   14.598  ?   290.654   22.141  328.756   19.415  207.387   7.9595  220.833   6.5548 -13.44531 10.31114     ? 
1 1 1    2   27    8 o  116.832   5.3280   92.694   8.2280  ?    95.449   10.850   88.965   12.622  118.962   6.7998  114.702   8.2043 4.259544 10.65592     ? 
1 1 1    2   27    9 o  153.496   5.5025  153.882   10.308  ?   146.866   12.134  172.076   19.539  147.639   6.1272  159.354   9.1416 -11.71504 11.00506     ? 
1 1 1    2   27   10 o  263.883   5.5501  470.644   19.641  ?   482.341   27.907  459.163   27.648  267.147   7.7883  260.618   7.9092 6.529053 11.10011     ? 
1 1 1    2   27   11 o  116.445   4.9069   91.518   7.6638  ?    92.457   10.860   90.586   10.817  117.043   6.9175  115.847   6.9614 1.195091 9.813894     ? 
1 1 1    2   27   12 o  230.681   5.1256  358.849   15.715  ?   354.556   20.811  364.545   23.972  229.188   6.7698  232.175   7.6979 -2.986954 10.25123     ? 
1 1 1    2   27   13 o  342.783   5.4853  797.914   24.954  ?   815.968   33.196  774.459   37.838  347.496   7.1222  338.069   8.3444 9.427307 10.97061     ? 
1 1 1    2   27   14 o  131.357   4.8585  116.574   8.5574  ?   120.505   12.155  112.710   12.050  133.565   6.7846  129.149   6.9562 4.415680 9.716945     ? 
1 1 1    2   27   15 o  141.801   5.1675  137.127   9.6979  ?   128.411   14.694  143.854   12.909  137.662   7.9577  145.940   6.5946 -8.277557 10.33509     ? 
1 1 1    2   27   16 o  115.365   6.1394   90.408   8.8851  ?    90.486   15.612   90.370   10.806  115.135   10.109  115.594   6.9694 -0.4583740 12.27888     ? 
1 1 1    2   27   17 o   27.498   7.1058   3.2678   3.9011  ?   -3.5547   6.2858   7.5416   4.9751   21.819   9.9016   33.177   10.195 -11.35853 14.21167     ? 
1 1 1    2   27   18 o  104.351   5.5468   73.466   7.6637  ?    76.887   11.940   71.069   9.9939  106.313   8.3734  102.389   7.2770 3.924240 11.09368     ? 
1 1 1    2   27   19 o  234.008   5.1390  370.563   16.009  ?   364.656   21.299  378.234   24.272  232.018   6.8442  235.998   7.6677 -3.980316 10.27795     ? 
1 1 1    2   27   20 o   69.316   13.575   36.080   12.962  ?    35.670   19.990   36.378   17.027   68.841   20.278   69.792   18.053 -0.9512939 27.15021     ? 
1 1 1    2   27   21 o  115.083   6.1536   93.367   8.8572  ?    99.373   10.948   81.987   15.069  121.039   6.7435  109.127   10.295 11.91260 12.30723     ? 
1 1 1    2   27   22 o  124.224   5.3072  105.972   8.7197  ?    98.238   13.191  111.976   11.621  119.989   8.1960  128.460   6.7446 -8.470993 10.61431     ? 
1 1 1    2   27   23 o   42.937   7.6692   13.222   4.4359  ?    15.039   6.3312   11.469   6.2170   45.799   10.527   40.075   11.156 5.723316 15.33837     ? 
1 1 1    2   27   24 o  170.443   5.2131  198.520   11.798  ?   194.735   17.901  201.427   15.688  168.793   7.9066  172.092   6.7964 -3.298462 10.42620     ? 
1 1 1    2   27   25 o   86.453   5.6850   51.150   6.5511  ?    50.820   9.8063   51.415   8.8040   86.104   8.4909   86.801   7.5618 -0.6973267 11.37002     ? 
1 1 1    2   27   26 f  214.239   5.1759  312.963   14.742  ?   314.061   19.616  311.538   22.346  214.902   6.8052  213.575   7.8007 1.327469 10.35186     ? 
1 1 1    2   27   27 o   49.896   7.8349   17.860   5.0782  ?    16.398   6.7488   19.768   7.7101   47.591   10.818   52.200   11.337 -4.609161 15.66971     ? 
1 1 1    2   27   28 o  131.804   5.4061  119.582   9.4408  ?   121.217   12.475  117.390   14.442  133.116   6.9871  130.493   8.2513 2.622681 10.81218     ? 
1 1 1    2   27   29 o  149.533   5.3252  152.339   10.568  ?   144.725   13.832  163.012   16.378  145.291   7.0980  153.776   7.9403 -8.485626 10.65034     ? 
1 1 1    2   27   30 o   66.448   6.2270   30.688   5.5456  ?    29.194   7.8105   32.207   7.8752   64.768   8.9907   68.128   8.6181 -3.360390 12.45408     ? 
1 1 1    2   27   31 o  105.257   5.6499   77.004   7.9067  ?    76.171   11.952   77.652   10.544  104.503   8.5268  106.012   7.4149 -1.509468 11.29984     ? 
1 1 1    2   27   32 o   24.176   7.1688  -0.1148   4.1224  ?   -3.9233   5.6388   4.2575   6.0418   19.749   9.1161   28.602   11.066 -8.853468 14.33752     ? 
1 1 1    2   27   33 o  137.939   5.0514  131.329   9.3341  ?   122.762   13.076  140.231   13.329  133.257   7.3157  142.620   6.9676 -9.364029 10.10279     ? 
1 1 1    2   27   34 o   51.056   7.7943   19.453   5.1815  ?    19.145   7.3266   19.761   7.3288   50.611   11.098   51.502   10.947 -0.8903160 15.58856     ? 
1 1 1    2   27   35 o  100.244   6.4802   72.007   8.6379  ?    66.519   12.727   76.694   11.762   96.220   9.8610  104.268   8.4103 -8.047577 12.96036     ? 
1 1 1    2   27   36 o   68.652   16.926   46.105   18.267  ?    58.466   32.024   40.142   22.241   72.544   25.965   64.761   21.719 7.783516 33.85103     ? 
1 1 1    2   27   37 o   70.307   7.9173   37.318   7.1528  ?    29.657   10.051   45.179   10.182   61.626   12.585   78.987   9.6104 -17.36143 15.83461     ? 
1 1 1    2   27   38 o   63.067   8.1390   30.731   6.7384  ?    28.473   9.3433   33.178   9.7273   59.947   12.038   66.187   10.957 -6.239658 16.27803     ? 
1 1 1    2   27   39 o   52.284   8.7214   21.974   5.9485  ?    21.058   7.7581   23.281   9.2662   51.508   11.518   53.059   13.099 -1.551453 17.44273     ? 
1 1 1    2   27   40 o   70.878   8.3961   41.336   7.4333  ?    54.630   10.392   27.408   10.637   85.759   9.0342   55.997   14.155 29.76188 16.79224     ? 
1 1 1    2   27   41 o   37.274   8.6554   9.5755   5.4464  ?    19.741   8.6270   2.8390   7.0228   47.745   13.083   26.802   11.335 20.94307 17.31084     ? 
1 1 1    2   27   42 o   28.849   7.7975   5.5132   4.4700  ?    1.3838   6.3648   9.5321   6.2792   24.069   10.491   33.628   11.539 -9.558447 15.59495     ? 
1 1 1    2   28    0 o  158.934   6.7766  172.273   14.325  ?   170.816   20.097  173.778   20.423  158.254   9.5477  159.615   9.6193 -0.000000 0.000000     ? 
1 1 1    2   28    1 o  115.199   5.2593   89.583   8.0515  ?    90.359   12.269   88.996   10.671  115.579   7.9141  114.819   6.9287 0.7606659 10.51858     ? 
1 1 1    2   28    2 o  121.524   4.8594   99.714   7.9182  ?   102.447   11.183   96.967   11.213  123.206   6.7671  119.842   6.9757 3.364105 9.718775     ? 
1 1 1    2   28    3 o  287.379   5.9984  560.293   21.754  ?   561.984   26.624  556.898   37.733  288.523   6.8798  286.235   9.8281 2.287750 11.99676     ? 
1 1 1    2   28    4 o  255.777   5.5581  442.673   19.066  ?   449.328   26.916  435.970   27.012  257.728   7.7861  253.827   7.9341 3.901810 11.11629     ? 
1 1 1    2   28    5 o  174.904   5.1146  206.766   11.861  ?   207.023   15.646  206.419   18.189  175.132   6.6606  174.675   7.7635 0.4567108 10.22916     ? 
1 1 1    2   28    6 o  331.093   5.9255  739.832   23.792  ?   735.770   28.143  750.007   44.542  330.235   6.3536  331.951   10.004 -1.716339 11.85103     ? 
1 1 1    2   28    7 o  186.161   5.5087  231.468   12.497  ?   227.241   14.786  242.043   23.385  183.571   6.0050  188.750   9.2370 -5.179642 11.01735     ? 
1 1 1    2   28    8 o  176.708   5.4448  211.404   12.891  ?   198.760   18.125  224.345   18.337  171.320   7.8877  182.096   7.5077 -10.77553 10.88951     ? 
1 1 1    2   28    9 o  185.576   5.5682  231.221   12.502  ?   228.565   14.744  238.015   23.586  184.085   5.9713  187.067   9.4002 -2.981827 11.13649     ? 
1 1 1    2   28   10 o  189.203   4.8666  238.526   11.975  ?   228.559   15.044  255.767   19.785  184.043   6.0942  194.362   7.5892 -10.31943 9.733233     ? 
1 1 1    2   28   11 o  204.509   4.7437  282.694   13.009  ?   291.352   18.447  274.129   18.347  207.644   6.6234  201.374   6.7928 6.270203 9.487405     ? 
1 1 1    2   28   12 o  196.756   5.1598  264.293   13.439  ?   277.581   17.906  247.154   20.336  202.641   6.5878  190.871   7.9432 11.77003 10.31959     ? 
1 1 1    2   28   13 o  359.624   5.1445  876.316   24.815  ?   876.278   35.097  876.353   35.090  359.616   7.2763  359.633   7.2744 -0.1632690E-01 10.28891     ? 
1 1 1    2   28   14 o  107.851   5.5516   79.592   7.8766  ?    75.726   12.235   82.329   10.293  105.453   8.6504  110.249   6.9606 -4.796257 11.10314     ? 
1 1 1    2   28   15 o  275.561   5.2799  513.490   19.300  ?   527.445   29.743  503.342   25.365  278.562   7.9605  272.561   6.9382 6.001465 10.55973     ? 
1 1 1    2   28   16 o  135.861   6.2607  126.168   11.098  ?   125.067   17.844  126.861   14.172  135.099   9.8476  136.623   7.7336 -1.524017 12.52132     ? 
1 1 1    2   28   17 o  251.000   5.5471  428.766   18.675  ?   431.385   26.547  426.200   26.274  251.751   7.8618  250.249   7.8277 1.501572 11.09421     ? 
1 1 1    2   28   18 o  226.572   5.1719  350.439   15.549  ?   359.936   20.709  338.164   23.543  230.350   6.7027  222.793   7.8783 7.556870 10.34378     ? 
1 1 1    2   28   19 o  128.328   5.3845  113.016   9.0913  ?   117.269   11.897  107.048   14.094  131.458   6.7472  125.198   8.3932 6.260185 10.76896     ? 
1 1 1    2   28   20 o  112.291   5.7775   85.775   8.6670  ?    75.638   11.899   97.230   12.649  105.185   8.4342  119.397   7.8983 -14.21222 11.55504     ? 
1 1 1    2   28   21 o  148.636   5.7011  149.708   10.886  ?   155.938   18.389  146.348   13.507  150.598   9.1036  146.674   6.8656 3.924286 11.40225     ? 
1 1 1    2   28   22 o  161.698   5.1123  177.708   11.011  ?   174.147   14.669  182.305   16.666  159.984   6.8358  163.411   7.6035 -3.426880 10.22452     ? 
1 1 1    2   28   23 o  246.009   5.2235  412.072   17.082  ?   415.497   25.989  409.467   22.666  246.651   7.8556  245.367   6.8870 1.283524 10.44706     ? 
1 1 1    2   28   24 o  171.988   5.1824  202.604   11.829  ?   196.332   17.918  207.450   15.750  169.385   7.8865  174.590   6.7256 -5.205261 10.36490     ? 
1 1 1    2   28   25 o  183.302   4.8199  229.350   11.849  ?   233.401   16.741  225.283   16.772  184.956   6.7483  181.648   6.8837 3.307968 9.639714     ? 
1 1 1    2   28   26 o  160.386   5.5757  177.191   11.991  ?   180.405   16.863  173.903   17.054  161.921   7.7644  158.851   8.0042 3.070679 11.15135     ? 
1 1 1    2   28   27 o  146.124   5.3315  146.703   10.322  ?   146.140   13.575  147.475   15.891  146.071   6.9288  146.178   8.1050 -0.1060791 10.66299     ? 
1 1 1    2   28   28 o  126.843   5.4658  110.872   9.1864  ?   110.023   12.075  112.038   14.155  126.541   7.1143  127.146   8.2999 -0.6048050 10.93166     ? 
1 1 1    2   28   29 o   75.720   5.8944   39.980   5.9578  ?    35.171   8.3229   45.033   8.5321   70.902   8.7517   80.539   7.8982 -9.636864 11.78872     ? 
1 1 1    2   28   30 o   54.636   7.9359   22.283   5.5873  ?    21.114   8.3916   23.213   7.4887   52.928   12.086   56.345   10.288 -3.416710 15.87185     ? 
1 1 1    2   28   31 o   42.397   8.2764   13.372   4.8880  ?    11.445   6.7925   15.442   7.0394   39.365   11.875   45.430   11.532 -6.064686 16.55286     ? 
1 1 1    2   28   32 o  104.732   5.8813   76.528   8.1565  ?    74.907   10.674   78.803   12.645  103.738   7.6710  105.726   8.9172 -1.987801 11.76262     ? 
1 1 1    2   28   33 o   78.191   6.6356   43.310   6.8576  ?    41.720   8.9063   45.626   10.747   76.799   8.6460   79.583   10.068 -2.783676 13.27110     ? 
1 1 1    2   28   34 o  113.927   8.7971   97.476   13.318  ?    83.552   18.801  111.498   18.867  104.805   13.374  123.049   11.432 -18.24317 17.59430     ? 
1 1 1    2   28   35 o  105.175   5.9656   77.543   8.3512  ?    86.999   12.817   70.568   11.009  110.527   8.6457   99.823   8.2221 10.70475 11.93114     ? 
1 1 1    2   28   36 o   42.074   8.2702   12.797   5.3836  ?    23.381   8.1827   4.7191   7.1487   54.579   11.538   29.570   11.851 25.00952 16.54043     ? 
1 1 1    2   28   37 o   62.038   8.2816   30.123   6.7273  ?    32.404   9.3663   27.693   9.6686   65.548   10.653   58.527   12.683 7.020702 16.56326     ? 
1 1 1    2   28   38 o   57.785   7.5677   26.125   5.6786  ?    20.533   7.9334   31.999   8.1317   50.050   11.978   65.520   9.2529 -15.47026 15.13535     ? 
1 1 1    2   28   39 o   24.339   7.4236   0.4496   4.6399  ?    3.9849   6.1125  -4.3569   7.1273   27.127   10.928   21.551   10.050 5.576162 14.84717     ? 
1 1 1    2   28   40 o   53.114   8.0486   23.595   5.6917  ?    28.713   8.0818   18.558   8.0171   60.488   9.9613   45.740   12.645 14.74797 16.09718     ? 
1 1 1    2   29    0 o  153.914   8.7811  167.531   16.557  ?   154.256   28.615  174.212   20.300  148.147   14.735  159.681   9.5562 -0.000000 0.000000     ? 
1 1 1    2   29    1 o  200.682   6.0994  272.051   16.141  ?   264.919   20.871  282.664   25.462  197.651   7.8725  203.713   9.3184 -6.061829 12.19875     ? 
1 1 1    2   29    2 o  162.063   6.6908  179.503   14.481  ?   198.293   20.467  160.667   20.491  170.719   8.9382  153.407   9.9587 17.31219 13.38158     ? 
1 1 1    2   29    3 o  131.277   5.5599  116.990   9.7807  ?   119.972   13.658  113.851   14.013  133.035   7.6541  129.520   8.0663 3.514648 11.11978     ? 
1 1 1    2   29    4 o  289.254   4.8961  566.177   18.993  ?   553.731   26.787  578.758   26.933  286.035   6.9821  292.472   6.8657 -6.436371 9.792204     ? 
1 1 1    2   29    5 o  101.640   5.7546   70.199   7.8408  ?    72.421   11.042   67.939   11.136  103.289   7.9702   99.990   8.3029 3.299011 11.50923     ? 
1 1 1    2   29    6 o  203.900   5.1125  282.926   13.823  ?   290.632   18.373  272.874   20.985  207.284   6.6082  200.515   7.8026 6.769135 10.22491     ? 
1 1 1    2   29    7 o  259.366   5.7996  464.343   18.151  ?   474.034   21.552  440.698   33.663  264.881   6.0660  253.852   9.8867 11.02898 11.59927     ? 
1 1 1    2   29    8 o  288.208   4.9122  562.605   18.981  ?   540.604   26.700  585.084   26.988  282.470   7.0471  293.945   6.8452 -11.47525 9.824407     ? 
1 1 1    2   29    9 o  172.071   4.7595  200.463   10.978  ?   191.266   15.429  209.893   15.624  168.046   6.8453  176.096   6.6147 -8.050095 9.519032     ? 
1 1 1    2   29   10 o  139.829   5.0822  135.351   9.1143  ?   143.068   11.528  122.488   14.884  145.507   5.9069  134.152   8.2719 11.35570 10.16445     ? 
1 1 1    2   29   11 o   70.244   7.4963   35.041   6.4005  ?    36.328   7.8570   32.504   11.036   73.073   8.0164   67.415   12.669 5.657547 14.99262     ? 
1 1 1    2   29   12 o   49.470   7.9092   16.924   5.4963  ?    27.158   8.0881   8.1430   7.4919   62.957   9.5781   35.983   12.589 26.97355 15.81835     ? 
1 1 1    2   29   13 o  235.112   5.2020  374.480   16.227  ?   384.019   24.980  367.516   21.344  237.480   7.8422  232.743   6.8370 4.737167 10.40402     ? 
1 1 1    2   29   14 o  279.594   5.3212  530.338   19.738  ?   542.436   30.373  521.494   25.970  282.069   8.0280  277.119   6.9867 4.949615 10.64249     ? 
1 1 1    2   29   15 o  194.296   4.7602  256.164   12.405  ?   255.088   17.564  257.234   17.523  193.881   6.7540  194.710   6.7098 -0.8285370 9.520402     ? 
1 1 1    2   29   16 o  163.515   5.1207  181.693   11.145  ?   180.659   14.857  183.022   16.854  163.121   6.7906  163.909   7.6663 -0.7882385 10.24130     ? 
1 1 1    2   29   17 o  241.763   6.0275  407.361   18.309  ?   421.997   22.532  378.914   31.411  249.206   6.7408  234.319   9.9942 14.88647 12.05500     ? 
1 1 1    2   29   18 o  195.925   5.5692  262.417   14.634  ?   261.464   20.530  263.401   20.864  195.587   7.8259  196.262   7.9258 -0.6756897 11.13833     ? 
1 1 1    2   29   19 o   99.577   5.9837   67.665   7.9749  ?    63.302   10.864   72.764   11.744   96.120   8.4263  103.035   8.4979 -6.915100 11.96735     ? 
1 1 1    2   29   20 o  172.155   5.1235  202.396   11.715  ?   198.024   17.745  205.774   15.597  170.304   7.7681  174.007   6.6826 -3.702271 10.24697     ? 
1 1 1    2   29   21 o  132.238   4.9242  119.130   8.7334  ?   121.060   12.428  117.247   12.275  133.300   6.9511  131.177   6.9766 2.123215 9.848341     ? 
1 1 1    2   29   22 o   32.646   7.8226   6.8652   4.2358  ?    3.7796   6.1815   9.5965   5.8158   28.584   11.156   36.707   10.969 -8.122641 15.64514     ? 
1 1 1    2   29   23 o  136.622   5.5374  128.621   10.118  ?   117.402   14.281  139.929   14.338  130.483   8.1601  142.762   7.4876 -12.27884 11.07479     ? 
1 1 1    2   29   24 f  103.779   5.2252   74.023   7.2662  ?    77.571   10.263   70.458   10.289  106.337   7.1957  101.220   7.5784 5.116478 10.45037     ? 
1 1 1    2   29   25 o   18.678   6.1661  -4.9730   3.6172  ?   -6.3652   4.5212  -2.4969   6.0296   15.541   7.4638   21.814   9.8172 -6.273073 12.33228     ? 
1 1 1    2   29   26 o   41.352   9.1549   12.920   5.4283  ?    14.255   6.2904   9.0253   10.743   43.956   10.757   38.748   14.817 5.208797 18.30984     ? 
1 1 1    2   29   27 o   86.479   7.1797   53.115   7.6215  ?    53.034   9.1289   53.300   13.846   87.385   7.7886   85.572   12.064 1.813332 14.35933     ? 
1 1 1    2   29   28 o   27.508   7.2161   2.4646   4.0983  ?    8.7238   5.7915  -3.8136   5.8003   34.837   11.045   20.179   9.2898 14.65752 14.43216     ? 
1 1 1    2   29   29 o   52.680   8.3758   20.749   5.7670  ?    21.766   8.4265   19.853   7.9096   53.864   11.974   51.496   11.715 2.368076 16.75160     ? 
1 1 1    2   29   30 o   65.301   6.4273   30.255   5.6114  ?    31.877   7.7913   28.508   8.0885   67.292   8.6322   63.311   9.5250 3.980671 12.85458     ? 
1 1 1    2   29   31 o   83.997   5.8232   49.649   6.5041  ?    41.648   9.0111   58.350   9.3974   76.671   8.7624   91.323   7.6719 -14.65137 11.64634     ? 
1 1 1    2   29   32 f   46.685   11.909   16.661   9.5037  ?    13.183   12.530   21.373   14.583   42.666   16.076   50.704   17.574 -8.037910 23.81762     ? 
1 1 1    2   29   33 o   42.851   8.7380   14.477   5.3730  ?    16.679   7.1834   11.680   8.0951   46.514   11.563   39.188   13.103 7.326290 17.47602     ? 
1 1 1    2   29   34 o   67.811   7.8048   35.213   6.7582  ?    34.304   10.612   35.832   8.7653   65.666   12.506   69.955   9.3416 -4.289749 15.60959     ? 
1 1 1    2   29   35 o   75.776   8.4516   44.010   7.7763  ?    46.910   13.784   42.656   9.4180   75.234   14.180   76.319   9.2003 -1.085686 16.90323     ? 
1 1 1    2   29   36 o   77.876   8.5842   48.776   8.6046  ?    46.719   13.110   50.333   11.405   74.631   13.597   81.121   10.482 -6.489677 17.16846     ? 
1 1 1    2   29   37 o   30.908   9.0148   4.9722   6.0969  ?    7.8230   8.9174   2.4698   8.3546   33.585   13.310   28.231   12.162 5.354519 18.02965     ? 
1 1 1    2   29   38 o   51.511   8.1880   24.379   6.1413  ?    34.871   8.0868   10.085   9.4394   67.924   8.8763   35.098   13.762 32.82603 16.37591     ? 
1 1 1    2   30    0 o  469.116   8.0058  1500.04   50.274  ?   1577.25   71.801  1425.77   70.416  481.097   11.140  457.134   11.501 -0.000000 0.000000     ? 
1 1 1    2   30    1 o  114.308   5.4737   86.217   8.2537  ?   111.452   12.919   68.813   10.729  128.065   7.5209  100.551   7.9550 27.51451 10.94741     ? 
1 1 1    2   30    2 o  110.585   5.4687   83.193   8.0052  ?    83.072   12.349   83.280   10.513  110.389   8.3405  110.780   7.0754 -0.3905258 10.93734     ? 
1 1 1    2   30    3 o  132.746   6.1897  117.670   10.813  ?   134.048   17.429  107.420   13.787  139.938   9.2856  125.554   8.1871 14.38377 12.37940     ? 
1 1 1    2   30    4 o   64.435   7.1782   28.905   6.0099  ?    34.025   8.6995   24.230   8.3122   70.506   9.1992   58.365   11.022 12.14088 14.35640     ? 
1 1 1    2   30    5 o  159.608   6.1846  174.796   12.926  ?   170.662   20.494  177.527   16.658  157.697   9.6889  161.519   7.6891 -3.821838 12.36920     ? 
1 1 1    2   30    6 o  194.432   5.2008  259.180   13.347  ?   243.254   20.422  271.056   17.635  188.911   8.0597  199.953   6.5754 -11.04269 10.40163     ? 
1 1 1    2   30    7 o   95.981   6.6817   63.598   8.4715  ?    65.791   11.178   60.638   12.985   98.144   8.4914   93.818   10.319 4.326202 13.36344     ? 
1 1 1    2   30    8 o  193.539   5.4987  255.140   14.274  ?   252.768   20.174  257.518   20.198  192.626   7.8083  194.452   7.7443 -1.826172 10.99742     ? 
1 1 1    2   30    9 o  260.507   5.3071  464.244   18.302  ?   445.303   27.910  478.531   24.241  255.487   8.1447  265.527   6.8063 -10.03996 10.61419     ? 
1 1 1    2   30   10 o  108.128   5.9837   79.915   8.6569  ?    87.219   12.354   72.869   12.135  113.057   8.1467  103.199   8.7665 9.858101 11.96745     ? 
1 1 1    2   30   11 o   83.660   6.0225   47.605   6.6968  ?    46.023   8.8325   49.744   10.271   82.126   8.0182   85.194   8.9882 -3.067795 12.04492     ? 
1 1 1    2   30   12 o   56.864   7.1813   22.633   5.2689  ?    22.947   8.2210   22.414   6.8640   56.571   11.231   57.157   8.9532 -0.5858650 14.36266     ? 
1 1 1    2   30   13 o  203.411   4.7646  281.359   12.998  ?   286.153   18.425  276.609   18.340  205.154   6.6960  201.669   6.7801 3.484894 9.529168     ? 
1 1 1    2   30   14 o  114.544   5.2984   89.317   8.0968  ?    87.457   10.854   91.650   12.158  113.294   7.1427  115.795   7.8277 -2.501320 10.59679     ? 
1 1 1    2   30   15 o  149.348   5.8676  152.335   11.159  ?   151.532   13.762  153.875   19.064  149.253   6.8746  149.443   9.5107 -0.1902313 11.73516     ? 
1 1 1    2   30   16 o   83.617   5.9801   47.463   6.6264  ?    45.265   8.6418   50.599   10.323   81.398   7.9153   85.837   8.9662 -4.439301 11.96015     ? 
1 1 1    2   30   17 o  229.797   5.5846  361.195   17.208  ?   363.592   24.100  358.702   24.580  230.635   7.7905  228.959   8.0037 1.675644 11.16924     ? 
1 1 1    2   30   18 o  124.960   5.6376  107.093   9.4489  ?   107.175   13.394  107.011   13.332  125.002   7.9886  124.917   7.9568 0.8496857E-01 11.27514     ? 
1 1 1    2   30   19 o  189.020   5.2364  243.895   13.127  ?   238.835   17.243  250.871   20.245  186.973   6.8755  191.066   7.8998 -4.092789 10.47278     ? 
1 1 1    2   30   20 o  261.147   5.7093  470.180   19.995  ?   466.748   27.981  473.761   28.583  260.224   8.0166  262.070   8.1313 -1.845673 11.41858     ? 
1 1 1    2   30   21 o  174.949   5.5977  211.072   13.123  ?   214.214   18.260  207.714   18.873  176.413   7.7170  173.484   8.1108 2.929947 11.19538     ? 
1 1 1    2   30   22 o   88.385   5.7233   53.636   6.7515  ?    57.232   10.173   50.806   9.0255   90.936   8.3406   85.834   7.8395 5.101768 11.44658     ? 
1 1 1    2   30   23 o   34.978   7.5053   8.4397   4.1977  ?    13.308   5.8020   3.0923   6.0809   42.594   10.274   27.363   10.943 15.23020 15.01058     ? 
1 1 1    2   30   24 o   94.940   7.1470   66.165   8.6525  ?    73.236   11.098   55.204   13.817  102.592   8.0651   87.287   11.801 15.30488 14.29403     ? 
1 1 1    2   30   25 o   51.957   7.7823   19.875   5.2209  ?    18.740   6.9313   21.364   7.9375   50.380   10.593   53.535   11.403 -3.155487 15.56453     ? 
1 1 1    2   30   26 o  102.985   5.7774   73.068   7.9168  ?    67.858   10.430   80.151   12.161   98.840   7.8670  107.130   8.4631 -8.290535 11.55482     ? 
1 1 1    2   30   27 o   89.211   6.1343   55.779   7.2476  ?    56.085   11.165   55.556   9.5275   89.111   9.3416   89.312   7.9532 -0.2017059 12.26864     ? 
1 1 1    2   30   28 o  134.229   5.6528  126.760   10.036  ?   123.195   15.383  129.401   13.242  132.056   8.6847  136.401   7.2381 -4.344849 11.30550     ? 
1 1 1    2   30   29 o   96.819   5.5323   65.720   7.1842  ?    65.934   10.137   65.503   10.183   96.995   7.7917   96.643   7.8559 0.3514252 11.06459     ? 
1 1 1    2   30   30 o   58.232   8.2765   26.395   6.2103  ?    20.631   9.5653   30.596   8.1654   51.024   13.692   65.440   9.3028 -14.41590 16.55296     ? 
1 1 1    2   30   31 o  107.778   5.9889   82.099   8.5874  ?    87.758   13.157   77.900   11.334  110.689   8.8620  104.867   8.0582 5.822395 11.97785     ? 
1 1 1    2   30   32 o   20.594   6.6869  -3.8359   4.2509  ?   -6.6591   5.7548  -0.4455   6.3063   17.854   8.5332   23.335   10.298 -5.481119 13.37388     ? 
1 1 1    2   30   33 o   75.280   6.4394   41.650   6.4000  ?    50.046   9.1286   33.533   8.9754   83.401   8.1603   67.160   9.9637 16.24162 12.87884     ? 
1 1 1    2   30   34 o   50.133   9.8404   21.092   6.5122  ?    24.152   11.651   19.702   7.8535   51.252   15.573   49.014   12.034 2.238022 19.68074     ? 
1 1 1    2   30   35 o   41.437   8.3616   13.870   5.2473  ?    7.5071   7.3263   20.572   7.5190   32.332   12.266   50.543   11.367 -18.21062 16.72326     ? 
1 1 1    2   30   36 o   34.400   9.1162   9.5842   5.6297  ?    9.5102   7.3133   9.6917   8.8197   34.137   12.383   34.664   13.382 -0.5269661 18.23241     ? 
1 1 1    2   31    0 o  254.012   8.4073  445.713   27.006  ?   448.950   33.381  439.582   45.945  256.447   9.7365  251.577   13.709 0.000000 0.000000     ? 
1 1 1    2   31    1 o  100.519   5.8653   69.202   7.8881  ?    74.966   11.179   63.488   11.132  104.771   7.9553   96.267   8.6209 8.504501 11.73061     ? 
1 1 1    2   31    2 o  216.820   5.1163  318.507   14.752  ?   308.398   19.496  332.049   22.566  212.996   6.8241  220.644   7.6249 -7.648178 10.23260     ? 
1 1 1    2   31    3 o   50.850   7.3067   17.722   4.9161  ?    10.484   6.5008   27.389   7.5133   38.527   11.616   63.173   8.8670 -24.64565 14.61340     ? 
1 1 1    2   31    4 o   51.077   6.9955   18.646   4.6523  ?    13.441   6.5852   23.832   6.5734   43.156   11.258   58.999   8.3066 -15.84264 13.99098     ? 
1 1 1    2   31    5 o  178.834   4.7570  217.487   11.409  ?   212.866   16.112  222.135   16.157  176.905   6.7904  180.763   6.6639 -3.857407 9.514076     ? 
1 1 1    2   31    6 o  213.022   4.7709  308.661   13.632  ?   307.135   19.281  310.186   19.275  212.488   6.7651  213.557   6.7290 -1.069016 9.541793     ? 
1 1 1    2   31    7 o  180.749   4.7646  222.206   11.551  ?   225.369   16.398  219.091   16.272  182.033   6.7161  179.464   6.7601 2.569748 9.529179     ? 
1 1 1    2   31    8 o  103.941   5.4592   73.202   7.5387  ?    69.745   9.9045   77.962   11.623  101.147   7.3005  106.735   8.1188 -5.587578 10.91848     ? 
1 1 1    2   31    9 o   75.135   5.7743   37.745   5.6745  ?    34.923   7.1582   42.519   9.3090   71.564   7.4574   78.706   8.8180 -7.142502 11.54857     ? 
1 1 1    2   31   10 o   91.100   6.2332   54.343   7.3429  ?    66.869   12.566   47.848   9.0485   98.538   9.5075   83.661   8.0635 14.87714 12.46646     ? 
1 1 1    2   31   11 o  145.339   5.2406  144.145   10.083  ?   144.858   13.261  143.169   15.526  145.960   6.7734  144.717   7.9984 1.242783 10.48115     ? 
1 1 1    2   31   12 o  100.561   6.4092   71.432   8.0761  ?    75.328   9.9741   64.015   13.762  105.150   7.0720   95.973   10.691 9.176697 12.81840     ? 
1 1 1    2   31   13 o  151.303   6.1879  157.146   12.320  ?   155.271   15.917  159.949   19.459  150.549   7.8826  152.058   9.5407 -1.508942 12.37579     ? 
1 1 1    2   31   14 o   22.287   7.0099  -1.8151   4.1180  ?   -2.1317   5.2893  -1.3279   6.5616   20.620   9.2439   23.954   10.541 -3.334604 14.01978     ? 
1 1 1    2   31   15 o   74.383   6.4866   39.200   6.2915  ?    43.090   8.2801   33.886   9.6776   79.186   7.7959   69.580   10.370 9.605324 12.97317     ? 
1 1 1    2   31   16 o  228.597   5.2048  358.307   15.817  ?   361.486   24.054  355.885   20.995  229.147   7.8262  228.046   6.8638 1.101456 10.40966     ? 
1 1 1    2   31   17 o  119.462   5.4381   97.940   8.6540  ?   100.528   13.092   95.932   11.533  120.699   8.0867  118.225   7.2730 2.473549 10.87615     ? 
1 1 1    2   31   18 o  249.169   4.8874  425.321   16.334  ?   423.158   23.136  427.471   23.063  248.515   6.9408  249.823   6.8827 -1.307617 9.774750     ? 
1 1 1    2   31   19 o  139.710   5.3764  135.764   9.9529  ?   144.418   13.374  125.022   14.901  145.093   6.8720  134.326   8.2703 10.76695 10.75278     ? 
1 1 1    2   31   20 o  166.609   5.6587  186.215   12.194  ?   216.925   20.707  169.909   15.088  176.218   8.7607  156.999   7.1649 19.21907 11.31750     ? 
1 1 1    2   31   21 o   74.567   5.9997   38.773   5.9672  ?    39.713   8.9636   38.024   7.9968   75.233   8.8828   73.902   8.0674 1.330299 11.99946     ? 
1 1 1    2   31   22 o   29.873   7.9733   5.1288   4.3598  ?    4.6656   6.4689   5.5143   5.9015   29.650   11.457   30.096   11.092 -0.4459896 15.94666     ? 
1 1 1    2   31   23 o   46.890   8.7066   16.557   6.6375  ?    28.548   8.9662   2.0186   9.8729   62.295   11.140   31.484   13.384 30.81110 17.41314     ? 
1 1 1    2   31   24 o   82.271   11.736   54.706   12.507  ?    60.910   16.540   46.422   19.112   90.396   13.641   74.146   19.100 16.25009 23.47132     ? 
1 1 1    2   31   25 o  157.506   5.6017  177.332   11.500  ?   152.726   17.664  195.434   15.151  146.897   8.9650  168.115   6.7189 -21.21812 11.20332     ? 
1 1 1    2   31   26 o   68.405   7.7946   34.607   6.9581  ?    33.442   10.228   35.610   9.4932   66.515   11.902   70.295   10.068 -3.780296 15.58921     ? 
1 1 1    2   31   27 o  203.025   5.6224  295.726   14.913  ?   251.209   22.614  329.980   19.837  187.957   8.9700  218.092   6.7812 -30.13557 11.24485     ? 
1 1 1    2   31   28 o   21.872   6.7973  -0.7639   3.8639  ?    0.2831   5.4763  -1.8018   5.4526   22.874   9.8508   20.870   9.3687 2.004032 13.59450     ? 
1 1 1    2   31   29 o   25.881   7.3318   1.4959   4.2521  ?    6.9516   6.0716  -3.7554   5.9567   31.565   11.305   20.196   9.3390 11.36899 14.66352     ? 
1 1 1    2   31   30 o   36.160   8.2160   10.109   4.6072  ?    12.402   6.4359   7.6988   6.5984   39.625   11.459   32.695   11.777 6.930634 16.43205     ? 
1 1 1    2   31   31 o   33.244   8.0932   7.7890   4.8281  ?    12.655   6.5004   1.8017   7.2106   39.875   11.512   26.614   11.379 13.26137 16.18637     ? 
1 1 1    2   31   32 o   22.161   6.9895  -0.7979   4.2171  ?   -0.5244   5.8178  -1.1006   6.1217   22.144   9.8255   22.178   9.9435 -0.3434753E-01 13.97904     ? 
1 1 1    2   31   33 o   19.018   6.4044  -6.6371   4.1769  ?   -2.4506   7.0707  -8.8813   5.1768   22.721   10.385   15.315   7.4985 7.405951 12.80881     ? 
1 1 1    2   31   34 o   32.335   8.4900   8.1972   4.9067  ?    8.8000   7.0532   7.6319   6.8304   33.108   12.138   31.563   11.874 1.544678 16.98008     ? 
1 1 1    2   32    0 o  113.403   7.4260   90.327   11.001  ?    81.405   15.722   98.885   15.398  107.445   11.187  119.361   9.7686 0.000000 0.000000     ? 
1 1 1    2   32    1 o  328.117   6.2148  743.736   25.834  ?   728.733   44.223  751.509   31.831  324.231   10.169  332.003   7.1479 -7.771301 12.42968     ? 
1 1 1    2   32    2 o   91.019   6.0395   56.969   7.3601  ?    53.335   10.437   60.563   10.381   88.053   8.8370   93.985   8.2346 -5.932060 12.07897     ? 
1 1 1    2   32    3 o  217.127   5.1766  322.149   14.923  ?   319.689   22.723  324.015   19.788  216.117   7.8389  218.138   6.7631 -2.021057 10.35310     ? 
1 1 1    2   32    4 o  242.812   5.1924  399.716   16.766  ?   425.070   25.735  381.019   22.100  249.233   7.6983  236.391   6.9700 12.84196 10.38479     ? 
1 1 1    2   32    5 o   78.614   5.9475   41.942   6.2306  ?    47.810   9.4760   37.473   8.2695   83.382   8.4728   73.847   8.3488 9.535767 11.89498     ? 
1 1 1    2   32    6 o  104.042   5.5868   75.026   7.6716  ?    69.117   11.658   79.539   10.188  100.151   8.6788  107.933   7.0375 -7.781563 11.17359     ? 
1 1 1    2   32    7 o   32.517   7.9897   6.8110   4.2407  ?    7.0108   6.3961   6.6543   5.6649   33.111   11.629   31.923   10.959 1.188454 15.97948     ? 
1 1 1    2   32    8 o  126.555   5.7692  110.407   9.7703  ?   118.645   13.797  102.121   13.838  131.428   7.8267  121.684   8.4782 9.744011 11.53849     ? 
1 1 1    2   32    9 o  100.552   5.5751   68.829   7.4632  ?    63.993   9.8532   75.338   11.431   96.537   7.6095  104.566   8.1500 -8.028801 11.15018     ? 
1 1 1    2   32   10 o  211.880   5.5993  309.189   15.913  ?   309.347   22.538  309.031   22.471  211.927   7.9287  211.833   7.9086 0.9407043E-01 11.19865     ? 
1 1 1    2   32   11 o  112.148   5.9603   87.235   8.9179  ?    77.041   12.594   97.486   12.630  105.357   8.9121  118.939   7.9166 -13.58190 11.92052     ? 
1 1 1    2   32   12 o  167.367   5.2428  192.717   11.630  ?   194.414   15.363  190.439   17.799  168.549   6.7957  166.185   7.9853 2.363892 10.48556     ? 
1 1 1    2   32   13 o  109.363   6.1333   85.220   8.0769  ?    88.581   9.6423   77.316   14.787  113.917   6.3105  104.809   10.519 9.108383 12.26653     ? 
1 1 1    2   32   14 o   48.194   8.1541   16.427   5.1392  ?    21.546   8.2526   13.185   6.5683   54.052   11.720   42.335   11.340 11.71726 16.30820     ? 
1 1 1    2   32   15 o   49.820   7.8965   18.251   5.1226  ?    18.884   7.6846   17.745   6.8721   50.465   11.596   49.174   10.721 1.290829 15.79306     ? 
1 1 1    2   32   16 o  124.783   5.0934  107.682   8.4803  ?    94.959   11.952  120.580   12.034  117.141   7.6069  132.425   6.7752 -15.28379 10.18672     ? 
1 1 1    2   32   17 f   30.593   7.9764   4.9600   4.7175  ?   -0.7774   7.1882   9.3006   6.2523   25.247   11.073   35.939   11.484 -10.69286 15.95287     ? 
1 1 1    2   32   18 o   38.951   8.5352   10.730   4.8734  ?    13.997   7.7224   8.5684   6.2825   43.088   12.579   34.813   11.540 8.274567 17.07048     ? 
1 1 1    2   32   19 o  197.514   5.3774  272.428   14.054  ?   256.957   21.323  284.311   18.687  191.916   8.2834  203.112   6.8595 -11.19601 10.75488     ? 
1 1 1    2   32   20 o   74.705   6.8169   39.442   6.8306  ?    39.431   9.6804   39.452   9.6395   74.686   9.6633   74.724   9.6176 -0.3816986E-01 13.63372     ? 
1 1 1    2   32   21 o  249.949   5.4358  435.709   17.986  ?   442.993   23.747  425.908   27.546  253.173   6.9931  246.724   8.3239 6.449402 10.87153     ? 
1 1 1    2   32   22 o  255.255   8.2825  478.778   24.644  ?   479.206   28.687  477.569   48.150  261.221   8.1874  249.289   14.400 11.93230 16.56507     ? 
1 1 1    2   32   23 o   35.613   8.5765   9.0584   5.0887  ?    11.917   6.7692   5.3436   7.7165   39.663   11.830   31.563   12.421 8.100128 17.15303     ? 
1 1 1    2   32   24 o  181.721   5.0205  229.903   12.228  ?   219.706   17.272  240.150   17.314  177.535   7.2531  185.906   6.9436 -8.370651 10.04097     ? 
1 1 1    2   32   25 o  118.001   5.8312   97.426   9.1220  ?   103.977   14.182   92.803   11.913  120.992   8.7390  115.011   7.7228 5.981133 11.66240     ? 
1 1 1    2   32   26 o  177.637   5.5221  225.113   12.936  ?   212.298   19.819  234.626   17.075  172.228   8.5792  183.045   6.9548 -10.81697 11.04411     ? 
1 1 1    2   32   27 o   83.627   6.8916   52.517   7.3901  ?    36.116   10.391   69.307   10.513   68.877   11.247   98.377   7.9671 -29.49960 13.78312     ? 
1 1 1    2   32   28 f   91.225   5.8383   60.053   7.0984  ?    52.415   9.9799   67.874   10.099   84.948   8.7588   97.503   7.7218 -12.55488 11.67660     ? 
1 1 1    2   32   29 o  110.186   6.2989   89.078   9.2950  ?    94.986   13.596   83.893   12.736  113.589   8.9236  106.784   8.8924 6.805595 12.59785     ? 
1 1 1    2   32   30 o   60.011   8.5179   29.666   6.6539  ?    24.572   9.9152   33.839   8.9749   53.269   13.775   66.753   10.024 -13.48415 17.03589     ? 
1 1 1    2   32   31 o   40.877   8.0837   13.637   5.0285  ?    20.315   7.0750   6.8204   7.1483   50.491   10.775   31.264   12.053 19.22723 16.16745     ? 
1 1 1    2   32   32 o   32.606   9.2423   1.5445   8.2124  ?  -24.9338   13.158   18.439   10.511   21.824   10.903   43.389   14.926 -21.56511 18.48450     ? 
1 1 1    2   33    0 o   49.203   10.812   22.556   7.0629  ?    31.515   9.6485   12.213   10.367   64.365   12.541   34.041   17.616 -0.000000 0.000000     ? 
1 1 1    2   33    1 o   75.040   5.7653   38.881   5.8021  ?    39.382   8.1873   38.375   8.2237   75.544   8.0801   74.535   8.2259 1.009842 11.53055     ? 
1 1 1    2   33    2 o   89.960   5.4170   55.691   6.5355  ?    54.525   9.2258   56.866   9.2594   88.995   7.7289   90.926   7.5923 -1.931305 10.83410     ? 
1 1 1    2   33    3 o  138.762   4.8954  131.892   9.1113  ?   132.703   12.888  131.081   12.883  139.197   6.9029  138.327   6.9434 0.8703766 9.790893     ? 
1 1 1    2   33    4 o  219.059   5.1842  328.148   15.105  ?   340.442   23.064  318.915   19.988  222.345   7.7335  215.772   6.9062 6.573227 10.36832     ? 
1 1 1    2   33    5 o   65.401   6.2160   29.768   5.4339  ?    27.205   7.7253   32.278   7.6447   62.497   9.2157   68.304   8.3443 -5.806923 12.43208     ? 
1 1 1    2   33    6 o  174.419   4.8630  208.697   11.355  ?   193.495   16.024  224.031   16.093  167.901   7.1151  180.937   6.6311 -13.03598 9.725996     ? 
1 1 1    2   33    7 o   61.783   7.0251   26.490   5.7439  ?    28.719   9.0139   24.966   7.4530   63.771   10.538   59.794   9.2928 3.976837 14.05016     ? 
1 1 1    2   33    8 o   63.561   8.0647   29.330   6.2898  ?    29.110   10.930   29.439   7.6909   62.117   13.504   65.005   8.8208 -2.887848 16.12933     ? 
1 1 1    2   33    9 o   65.833   9.2586   32.456   7.9540  ?    29.642   11.902   34.727   10.692   62.060   14.551   69.607   11.452 -7.547253 18.51726     ? 
1 1 1    2   33   10 o   74.177   7.0805   38.900   7.0371  ?    39.654   10.227   38.223   9.6984   74.788   10.195   73.566   9.8287 1.221596 14.16100     ? 
1 1 1    2   33   11 o   80.649   6.7477   46.963   7.0095  ?    41.305   11.168   50.640   9.0037   75.903   10.970   85.395   7.8608 -9.492317 13.49540     ? 
1 1 1    2   33   12 o  157.275   5.3464  172.275   11.136  ?   165.987   16.957  177.045   14.767  154.291   8.1938  160.259   6.8700 -5.967453 10.69283     ? 
1 1 1    2   33   13 o  141.299   5.4101  138.832   10.109  ?   140.143   13.280  137.026   15.586  142.513   6.9475  140.085   8.2951 2.427979 10.82018     ? 
1 1 1    2   33   14 o  138.062   6.3025  137.230   10.893  ?   144.562   13.459  123.304   18.549  144.773   6.9310  131.352   10.529 13.42180 12.60510     ? 
1 1 1    2   33   15 o  205.054   5.2946  292.204   14.390  ?   283.253   21.891  299.016   19.096  201.740   8.0899  208.367   6.8327 -6.626862 10.58929     ? 
1 1 1    2   33   16 o   83.529   5.7067   48.625   6.3844  ?    45.866   9.0489   51.360   9.0091   81.071   8.3216   85.988   7.8112 -4.917435 11.41333     ? 
1 1 1    2   33   17 o  204.048   4.9324  287.924   13.491  ?   277.190   19.103  298.605   19.056  200.128   7.1165  207.968   6.8314 -7.840073 9.864731     ? 
1 1 1    2   33   18 o   90.066   6.3583   57.448   7.6629  ?    52.484   10.714   62.646   10.964   85.918   9.2970   94.214   8.6763 -8.295815 12.71661     ? 
1 1 1    2   33   19 o  157.283   5.4887  172.320   11.492  ?   166.139   15.233  180.483   17.506  154.365   7.3574  160.201   8.1469 -5.836655 10.97737     ? 
1 1 1    2   33   20 o   49.000   9.1938   19.636   6.3250  ?    23.787   8.0868   13.094   10.151   56.258   11.111   41.742   14.651 14.51557 18.38756     ? 
1 1 1    2   33   21 o   32.940   9.1693   6.1259   5.9193  ?    8.5609   6.9297  -0.4456   11.384   34.797   12.111   31.083   13.770 3.714273 18.33853     ? 
1 1 1    2   33   22 o   76.751   6.7814   42.013   6.8815  ?    44.782   10.796   40.117   8.9311   78.484   10.255   75.017   8.8760 3.466766 13.56283     ? 
1 1 1    2   33   23 o   37.223   8.3715   8.2924   5.2478  ?    18.940   8.3009   1.2034   6.7731   48.707   12.608   25.738   11.017 22.96895 16.74295     ? 
1 1 1    2   33   24 o   28.153   7.8590   3.5972   4.7532  ?   -2.1373   7.3253   7.7675   6.2469   23.689   10.726   32.616   11.490 -8.927666 15.71792     ? 
1 1 1    2   33   25 o   49.921   8.0989   19.656   5.3079  ?    19.506   7.5456   19.803   7.4679   49.670   11.545   50.172   11.361 -0.5017052 16.19776     ? 
1 1 1    2   33   26 o   86.652   5.8453   54.843   6.7015  ?    45.400   9.5049   64.177   9.4500   78.555   9.0209   94.750   7.4358 -16.19504 11.69054     ? 
1 1 1    2   33   27 o   17.686   5.8472  -5.2767   3.5777  ?   -9.6326   4.9744  -0.6088   5.1494   14.526   7.1590   20.846   9.2470 -6.319990 11.69435     ? 
1 1 1    2   33   28 o   40.326   8.5263   13.427   4.9647  ?    13.180   6.8673   13.697   7.1858   40.020   11.910   40.632   12.204 -0.6126251 17.05254     ? 
1 1 1    2   33   29 o   46.297   8.9114   18.568   5.6818  ?    19.098   8.1027   18.055   7.9694   46.967   12.601   45.627   12.604 1.340126 17.82279     ? 
1 1 1    2   33   30 o   59.849   7.9627   29.832   6.1528  ?    28.213   8.4932   31.621   8.9256   58.049   11.315   61.648   11.207 -3.598904 15.92546     ? 
1 1 1    2   34    0 o   56.764   16.409   27.681   10.839  ?    0.0000   0.0000   27.681   10.839   56.764   16.409   56.764   16.409 -0.000000 0.000000     ? 
1 1 1    2   34    1 o   78.472   8.5657   44.915   9.0092  ?    47.045   12.810   42.831   12.673   80.437   11.873   76.507   12.350 3.929863 17.13143     ? 
1 1 1    2   34    2 o  110.798   6.8353   86.239   9.9036  ?    90.083   15.998   83.850   12.611  112.168   10.633  109.427   8.5918 2.740829 13.67059     ? 
1 1 1    2   34    3 o   21.803   6.6566  -1.7076   3.8651  ?   -6.9034   5.6379   2.8998   5.3091   17.789   8.4867   25.817   10.258 -8.028044 13.31319     ? 
1 1 1    2   34    4 o   46.511   8.9296   16.738   5.5896  ?    14.512   9.6519   17.861   6.8565   43.906   14.292   49.116   10.710 -5.209908 17.85919     ? 
1 1 1    2   34    5 o   94.284   6.0947   63.616   7.4888  ?    54.746   11.502   70.145   9.8670   87.888   9.7566  100.679   7.3067 -12.79065 12.18933     ? 
1 1 1    2   34    6 o   92.285   6.1625   60.861   7.4189  ?    53.239   11.435   66.401   9.7490   86.649   9.8392   97.920   7.4228 -11.27057 12.32510     ? 
1 1 1    2   34    7 o   64.030   6.9794   29.050   5.9221  ?    29.125   9.0919   28.995   7.8049   63.830   10.620   64.231   9.0595 -0.4008560 13.95886     ? 
1 1 1    2   34    8 o   90.290   5.5991   56.927   6.7055  ?    47.160   9.4232   66.947   9.5441   82.141   8.5528   98.439   7.2284 -16.29731 11.19825     ? 
1 1 1    2   34    9 o   50.568   7.7919   18.297   5.2910  ?    25.752   7.9658   12.411   7.0778   60.300   9.8488   40.836   12.077 19.46460 15.58379     ? 
1 1 1    2   34   10 o   35.647   8.3524   9.0872   4.7459  ?    11.021   6.1540   6.2490   7.4552   38.618   11.216   32.676   12.379 5.941879 16.70481     ? 
1 1 1    2   34   11 o  131.065   5.8906  120.110   10.354  ?   117.591   14.554  122.692   14.734  129.648   8.3693  132.481   8.2918 -2.832825 11.78129     ? 
1 1 1    2   34   12 o  134.120   5.5810  125.652   9.9246  ?   125.256   15.194  125.948   13.107  133.524   8.4835  134.717   7.2539 -1.193344 11.16194     ? 
1 1 1    2   34   13 o  151.479   5.4887  159.921   11.043  ?   156.920   14.584  163.956   16.908  150.219   7.2382  152.738   8.2531 -2.518158 10.97747     ? 
1 1 1    2   34   14 o   97.828   6.2429   68.055   8.0802  ?    69.338   10.668   66.327   12.376   99.384   8.0025   96.272   9.5841 3.111542 12.48580     ? 
1 1 1    2   34   15 o  102.112   6.3204   76.066   8.2986  ?    65.158   13.135   83.313   10.706   94.901   10.319  109.322   7.3013 -14.42173 12.64071     ? 
1 1 1    2   34   16 o   80.562   9.0405   52.133   8.8439  ?    36.850   13.790   62.811   11.526   67.243   15.593   93.880   9.1536 -26.63736 18.08110     ? 
1 1 1    2   34   17 o   73.984   13.088   52.562   13.406  ?    32.650   25.025   60.577   15.876   58.671   22.571   89.297   13.255 -30.62641 26.17562     ? 
1 1 1    2   34   18 o  200.593   5.7726  284.142   15.529  ?   277.842   21.756  290.685   22.173  198.308   8.1792  202.878   8.1482 -4.570160 11.54522     ? 
1 1 1    2   34   19 o   51.547   10.527   20.669   7.1802  ?    18.019   8.5440   27.042   13.248   47.397   13.034   55.697   16.534 -8.300198 21.05380     ? 
1 1 1    2   34   20 o  130.401   6.4295  123.094   11.156  ?   130.298   17.046  117.695   14.755  133.192   9.5413  127.609   8.6206 5.582413 12.85892     ? 
1 1 1    2   34   21 o   35.625   9.0458   8.9996   5.3925  ?    12.426   8.7646   6.9124   6.8405   39.416   13.626   31.834   11.901 7.582174 18.09152     ? 
1 1 1    2   34   22 o   57.520   8.3739   26.441   6.2767  ?    22.865   9.5430   29.168   8.3328   52.406   13.495   62.634   9.9187 -10.22773 16.74784     ? 
1 1 1    2   34   23 o   68.176   7.3684   35.049   6.6048  ?    37.045   10.502   33.742   8.4952   69.019   11.344   67.334   9.4062 1.684692 14.73672     ? 
1 1 1    2   34   24 o  121.776   5.6700  107.112   9.2226  ?    95.217   12.505  121.299   13.657  114.246   8.1604  129.307   7.8741 -15.06107 11.33993     ? 
1 1 1    2   34   25 o   45.880   8.2437   17.054   5.2117  ?    22.744   7.6343   12.087   7.1322   53.454   11.014   38.306   12.269 15.14838 16.48736     ? 
1 1 1    2   34   26 o   95.287   6.2287   67.680   7.9020  ?    64.949   10.483   71.273   12.025   93.581   8.3517   96.993   9.2432 -3.411819 12.45747     ? 
1 1 1    2   34   27 o   43.083   9.0415   15.814   5.5906  ?    11.583   7.1275   22.578   9.0129   36.383   12.295   49.783   13.260 -13.40001 18.08299     ? 
1 1 1    2   35    0 o   92.300   13.509   71.219   12.087  ?    65.444   24.277   73.122   13.937   83.623   24.871  100.977   10.554 0.000000 0.000000     ? 
1 1 1    2   35    1 o   48.912   9.4593   18.341   6.4563  ?    23.415   9.6017   14.154   8.7225   54.876   13.205   42.948   13.548 11.92743 18.91864     ? 
1 1 1    2   35    2 o   56.671   7.9775   23.211   5.9226  ?    31.962   9.0863   16.746   7.8095   66.655   10.163   46.688   12.299 19.96717 15.95501     ? 
1 1 1    2   35    3 o  176.987   5.3903  218.090   12.659  ?   223.232   19.453  214.314   16.672  178.305   8.1339  175.668   7.0755 2.636841 10.78069     ? 
1 1 1    2   35    4 o   37.828   8.2335   10.658   4.6281  ?    8.8869   6.5544   12.419   6.5358   35.147   11.791   40.509   11.495 -5.362438 16.46697     ? 
1 1 1    2   35    5 o   91.044   5.9256   58.085   7.2012  ?    55.135   9.6343   61.820   10.840   88.580   8.1088   93.508   8.6428 -4.927353 11.85120     ? 
1 1 1    2   35    6 o   76.662   6.1343   41.586   6.3072  ?    42.244   8.9387   40.934   8.9010   77.290   8.6224   76.034   8.7278 1.255585 12.26863     ? 
1 1 1    2   35    7 o  146.719   5.7433  151.355   11.301  ?   149.010   15.864  153.772   16.104  145.563   8.1254  147.875   8.1191 -2.312561 11.48662     ? 
1 1 1    2   35    8 o  139.859   5.5962  138.742   10.364  ?   123.785   15.335  151.316   14.060  132.244   8.6455  147.473   7.1082 -15.22830 11.19247     ? 
1 1 1    2   35    9 o   78.845   7.9705   44.899   8.1150  ?    42.925   10.115   48.465   13.593   77.308   9.7551   80.381   12.608 -3.072647 15.94105     ? 
1 1 1    2   35   10 o   95.380   8.3670   74.080   8.9102  ?    84.805   10.839   51.730   15.647  110.253   7.3297   80.508   15.043 29.74473 16.73405     ? 
1 1 1    2   35   11 o  117.995   10.043  101.797   12.524  ?    98.182   13.925  117.103   28.653  117.588   8.8290  118.403   18.042 -0.8149338 20.08623     ? 
1 1 1    2   35   12 o  118.173   6.8036   98.951   10.021  ?    96.550   12.084  104.239   17.932  117.342   7.6778  119.004   11.234 -1.660973 13.60724     ? 
1 1 1    2   35   13 o   84.121   8.2664   52.201   8.9610  ?    50.638   11.185   55.001   14.974   83.536   9.9826   84.707   13.179 -1.171173 16.53290     ? 
1 1 1    2   35   14 o   54.744   9.3306   20.908   5.8960  ?    18.019   6.6740   31.176   12.583   48.663   10.531   60.825   15.406 -12.16201 18.66123     ? 
1 1 1    2   35   15 o   67.059   9.2335   44.813   7.4730  ?    56.212   8.8804   17.155   13.833   89.092   7.4314   45.026   16.906 44.06571 18.46707     ? 
1 1 1    2   35   16 o   73.429   7.1507   40.134   7.0423  ?    39.657   9.8959   40.623   10.024   72.990   10.108   73.867   10.117 -0.8771591 14.30136     ? 
1 1 1    2   35   17 o   30.234   8.0459   5.9577   4.4582  ?    7.0367   6.2903   4.8687   6.3194   31.622   11.483   28.846   11.274 2.776194 16.09181     ? 
1 1 1    2   35   18 o   46.425   8.5552   17.974   5.5717  ?    22.340   7.4147   12.312   8.4447   53.742   10.663   39.107   13.382 14.63485 17.11036     ? 
1 1 1    2   35   19 o  139.572   6.0964  142.576   11.406  ?   148.603   16.202  136.654   16.060  142.708   8.4642  136.437   8.7761 6.270981 12.19274     ? 
1 1 1    2   35   20 o   70.244   9.1773   41.098   8.3553  ?    34.100   12.008   47.668   11.634   62.255   14.628   78.232   11.087 -15.97650 18.35462     ? 
1 1 1    2   35   21 o   95.268   7.2293   67.900   9.1427  ?    78.680   14.231   60.325   11.930  101.304   10.473   89.232   9.9680 12.07211 14.45860     ? 
1 1 1    2   35   22 f   61.613   7.6733   30.298   6.0168  ?    40.377   8.6023   20.643   8.4188   73.833   8.6863   49.392   12.652 24.44097 15.34655     ? 
1 1 1    2   35   23 o  100.961   5.7285   75.554   7.7205  ?    85.167   11.124   66.621   10.724  107.612   7.7071   94.309   8.4773 13.30342 11.45709     ? 
1 1 1    2   35   24 o   31.821   8.4474   7.9775   4.9151  ?    10.141   7.1969   6.0867   6.7288   34.377   12.308   29.265   11.573 5.111355 16.89470     ? 
1 1 1    2   36    0 o   32.737   11.761   11.916   6.6417  ?    13.618   8.4265   9.1230   10.792   35.890   16.247   29.585   17.010 -0.000000 0.000000     ? 
1 1 1    2   36    1 o   32.230   8.2468   6.6374   4.8898  ?    10.332   6.4856   1.7712   7.4432   37.012   11.683   27.448   11.643 9.564003 16.49369     ? 
1 1 1    2   36    2 o   25.044   7.3791  -0.2501   4.4911  ?   -5.8605   6.2390   5.7835   6.4701   19.502   9.1923   30.587   11.546 -11.08514 14.75819     ? 
1 1 1    2   36    3 o   19.796   6.5192  -5.0408   4.3139  ?   -2.0444   5.7382  -8.9353   6.5420   21.185   9.5516   18.407   8.8750 2.778538 13.03839     ? 
1 1 1    2   36    4 o   40.735   7.8934   12.326   5.6755  ?    22.986   7.4945  -2.0057   8.6902   55.256   10.496   26.214   11.793 29.04259 15.78685     ? 
1 1 1    2   36    5 o   78.522   8.1058   47.800   8.0114  ?    38.293   12.006   55.431   10.756   69.405   13.382   87.640   9.1501 -18.23476 16.21155     ? 
1 1 1    2   36    6 o   99.091   6.3621   70.781   8.4129  ?    61.841   11.629   80.596   12.186   92.213   9.4023  105.969   8.5732 -13.75608 12.72415     ? 
1 1 1    2   36    7 o   82.597   6.6586   50.996   7.1401  ?    57.642   9.4858   42.309   10.846   89.981   7.8596   75.213   10.751 14.76759 13.31724     ? 
1 1 1    2   36    8 o  156.916   5.4912  175.280   11.429  ?   173.955   15.082  177.067   17.517  156.910   7.1660  156.923   8.3224 -0.1304626E-01 10.98243     ? 
1 1 1    2   36    9 o   71.063   7.0150   36.900   6.5996  ?    34.218   8.5595   40.832   10.364   68.308   9.3422   73.817   10.467 -5.509026 14.03005     ? 
1 1 1    2   36   10 o   33.459   8.8237   7.8522   5.2331  ?    7.8503   6.7043   7.8552   8.3720   32.956   11.871   33.962   13.058 -1.005402 17.64742     ? 
1 1 1    2   36   11 o   74.078   10.957   52.707   8.0785  ?    55.641   8.8259   37.553   20.059   88.497   7.4354   59.659   20.614 28.83850 21.91434     ? 
1 1 1    2   36   12 o   54.488   10.212   27.515   6.8589  ?    29.217   7.4557   18.142   17.496   63.388   8.7692   45.588   18.445 17.79905 20.42384     ? 
1 1 1    2   36   13 o   79.509   9.4005   53.501   9.0227  ?    60.001   11.383   42.514   14.799   90.108   9.4181   68.910   16.272 21.19802 18.80096     ? 
1 1 1    2   36   14 o   24.837   7.9997  -2.4185   5.7024  ?   -4.0298   7.2823   0.1355   9.1684   22.117   10.262   27.557   12.275 -5.439751 15.99936     ? 
1 1 1    2   36   15 o   43.893   9.5660   16.819   6.3923  ?    20.395   8.6205   12.450   9.5275   49.128   12.913   38.658   14.117 10.47017 19.13192     ? 
1 1 1    2   36   16 o   54.011   9.7587   25.612   6.9080  ?    26.469   8.4559   23.891   11.978   57.518   11.364   50.504   15.868 7.013893 19.51750     ? 
1 1 1    2   36   17 o   83.134   7.3365   53.420   8.0419  ?    44.595   11.570   61.668   11.185   75.285   11.458   90.983   9.1658 -15.69784 14.67300     ? 
1 1 1    2   36   18 o   66.913   7.2704   34.244   6.4677  ?    36.861   9.9389   32.323   8.5179   68.666   10.791   65.160   9.7460 3.506203 14.54087     ? 
1 1 1    2   36   19 o   49.314   8.2657   20.618   5.4169  ?    23.543   7.6040   17.603   7.7185   53.660   10.936   44.967   12.397 8.692554 16.53138     ? 
1 1 1    2   36   20 o   54.588   8.4748   25.796   5.9855  ?    24.509   9.1864   26.745   7.8903   52.058   13.152   57.117   10.692 -5.059162 16.94966     ? 
1 1 1    2   37    0 o   81.321   11.435   49.641   10.532  ?    36.261   12.833   77.236   18.430   63.793   17.350   98.849   14.901 -0.000000 0.000000     ? 
1 1 1    2   37    1 o   52.363   8.2984   22.300   6.0067  ?    31.331   8.4472   13.063   8.5431   64.864   9.7093   39.863   13.460 25.00071 16.59684     ? 
1 1 1    2   37    2 o   26.747   8.0020   2.3476   4.9518  ?    2.4059   6.9373   2.2871   7.0704   26.718   11.281   26.775   11.352 -0.5758667E-01 16.00396     ? 
1 1 1    2   37    3 o   75.709   7.5746   43.560   7.3294  ?    43.208   9.1242   44.201   12.306   76.724   8.8662   74.694   12.284 2.030266 15.14914     ? 
1 1 1    2   37    4 o   79.492   7.6686   48.596   7.7222  ?    49.041   9.5761   47.767   13.058   81.778   8.7302   77.206   12.610 4.572517 15.33713     ? 
1 1 1    2   37    5 o  154.058   6.2283  172.026   12.235  ?   166.101   15.059  183.534   20.988  152.261   7.3737  155.854   10.040 -3.592941 12.45662     ? 
1 1 1    2   37    6 o  108.807   6.1583   87.686   8.7935  ?    90.482   11.477   83.712   13.683  112.036   7.6376  105.578   9.6625 6.457962 12.31651     ? 
1 1 1    2   37    7 o   80.751   6.1419   48.025   6.6508  ?    47.372   9.2890   48.712   9.5268   80.232   8.6317   81.269   8.7398 -1.036354 12.28372     ? 
1 1 1    2   37    8 o   59.164   8.3167   26.241   6.3730  ?    18.410   8.0217   39.643   10.494   46.880   12.521   71.447   10.950 -24.56702 16.63344     ? 
1 1 1    2   37    9 o   69.404   7.4204   37.545   6.6289  ?    40.253   8.9085   34.186   9.9226   73.639   9.0193   65.168   11.786 8.470543 14.84075     ? 
1 1 1    2   37   10 o   50.070   8.6525   20.193   5.9601  ?    12.826   7.9424   29.689   9.0172   39.192   12.975   60.948   11.451 -21.75556 17.30496     ? 
1 1 1    2   37   11 f   30.461   8.4915   5.8723   5.2173  ?    8.0147   6.9129   3.0371   7.9525   32.696   12.012   28.225   12.006 4.470552 16.98309     ? 
1 1 1    2   37   12 o   70.430   8.5824   38.226   7.4826  ?    33.928   9.0509   47.506   13.300   66.500   10.147   74.359   13.844 -7.858917 17.16474     ? 
1 1 1    2   37   13 o   58.443   9.4866   28.583   6.9074  ?    25.911   8.3661   34.304   12.243   56.132   11.499   60.753   15.092 -4.620934 18.97310     ? 
1 1 1    2   37   14 o   25.610   8.0335   1.1640   5.3385  ?    2.8253   6.3723  -2.7466   9.7767   25.616   10.814   25.603   11.883 0.1373672E-01 16.06698     ? 
1 1 1    2   37   15 o   44.548   11.256   21.384   8.7016  ?    23.268   10.660   17.621   15.064   48.462   14.928   40.634   16.851 7.827118 22.51244     ? 
1 1 1    2   38    0 o   30.855   12.110   11.354   7.3459  ?    8.4076   9.5837   15.550   11.438   26.978   15.800   34.733   18.357 -0.000000 0.000000     ? 
1 1 1    2   38    1 o   63.895   7.7680   33.489   6.2469  ?    45.876   8.9257   21.595   8.7459   78.298   8.4990   49.492   13.005 28.80603 15.53592     ? 
1 1 1    2   38    2 f   80.976   6.7567   50.125   7.3112  ?    56.199   10.831   45.040   9.9099   85.583   9.4349   76.370   9.6744 9.213577 13.51339     ? 
1 1 1    2   38    3 o   96.786   6.0515   70.456   7.8393  ?    75.045   11.072   65.844   11.101  100.345   8.2264   93.227   8.8775 7.117569 12.10301     ? 
1 1 1    2   38    4 o   78.394   6.9786   47.922   7.3338  ?    46.068   10.181   49.921   10.573   76.804   9.8832   79.984   9.8552 -3.179634 13.95720     ? 
1 1 1    2   38    5 o   33.505   9.1521   8.3704   5.8589  ?    13.408   9.1420   4.8593   7.6323   38.238   13.849   28.772   11.969 9.465420 18.30428     ? 
1 1 1    2   38    6 o   54.103   10.158   21.997   7.1571  ?    47.303   14.076   13.174   8.3117   70.122   15.388   38.083   13.263 32.03920 20.31541     ? 
1 1 1    2   38    7 o   63.911   9.3714   40.697   7.6897  ?    24.253   12.904   49.752   9.5755   47.172   16.521   80.651   8.8517 -33.47919 18.74273     ? 
1 1 1    3    0    1 o  1164.32   13.884  9113.09  216.678   90.000  9078.23  306.011  9148.15  306.848  1162.08   19.645  1166.55   19.623 -0.000000 0.000000  1.00 
1 1 1    3    0    2 o  695.961   9.5196  3254.32   88.789  360.000  3244.93  125.452  3263.75  125.681  694.953   13.470  696.969   13.455 0.000000 0.000000  1.00 
1 1 1    3    0    3 o   73.908   6.2948   38.211   5.9996   90.000   38.563   8.4915   37.860   8.4781   74.279   8.8554   73.538   8.9488 -0.000000 0.000000  0.27 
1 1 1    3    0    4 o  232.012   7.7387  358.548   22.682  360.000  378.950   39.428  348.456   27.730  236.660   12.501  227.363   9.1262 -0.000000 0.000000  0.52 
1 1 1    3    0    5 o  196.289   6.2498  260.027   16.377   90.000  256.105   23.127  263.973   23.195  194.787   8.8942  197.790   8.7824 0.000000 0.000000  0.09 
1 1 1    3    0    6 o  475.455   7.7995  1518.72   49.666   0.0000  1470.39   69.757  1568.40   70.730  467.765   11.132  483.145   10.927 -0.000000 0.000000  1.00 
1 1 1    3    0    7 o  843.298   10.839  4776.62  122.499   90.000  4706.19  172.424  4848.39  174.068  837.013   15.370  849.583   15.286 0.000000 0.000000  1.00 
1 1 1    3    0    8 o  741.468   9.9295  3692.83   98.671   0.0000  3701.44  139.662  3684.25  139.423  742.332   14.038  740.604   14.047 0.000000 0.000000  1.00 
1 1 1    3    0    9 o  734.205   9.8675  3620.37   97.090   90.000  3570.56  136.727  3671.04  137.891  729.103   13.993  739.308   13.917 0.000000 0.000000  1.00 
1 1 1    3    0   10 o  2026.67   22.727 27626.62  617.448  360.000 27598.33  872.777 27654.96  873.630  2025.63   32.141  2027.71   32.140 -0.000000 0.000000  1.00 
1 1 1    3    0   11 o  1679.53   23.541 19091.97  500.246  270.000 19307.07  615.532 18673.53  858.535  1694.62   27.096  1664.43   38.503 -0.000000 0.000000  1.00 
1 1 1    3    0   12 o   44.513   9.0664   19.627   5.4057   0.0000   7.0344   9.1837   26.303   6.6868   28.196   15.902   60.829   8.7142 0.000000 0.000000  0.21 
1 1 1    3    0   13 o  701.179   11.775  3305.93  104.240  270.000  3306.25  127.666  3305.28  180.554  701.533   13.579  700.825   19.240 0.000000 0.000000  1.00 
1 1 1    3    0   14 o  692.634   11.655  3218.05  101.961  180.000  3251.44  176.925  3201.45  124.762  695.002   19.011  690.267   13.487 -0.000000 0.000000  1.00 
1 1 1    3    0   15 o   12.305   5.3335   0.4891   1.7925   90.000  -1.0247   2.6379   1.7879   2.4433   10.252   6.8702   14.357   8.1599 0.000000 0.000000  0.27 
1 1 1    3    0   16 o  403.883   7.3516  1096.97   39.764  360.000  1113.26   56.437  1080.91   56.034  406.871   10.357  400.895   10.437 0.000000 0.000000  0.48 
1 1 1    3    0   17 o  248.225   6.5373  415.296   21.695   90.000  407.888   30.650  422.733   30.712  245.988   9.3199  250.463   9.1698 0.000000 0.000000  0.46 
1 1 1    3    0   18 o  294.088   6.7610  582.476   26.606  180.000  581.444   37.660  583.504   37.592  293.825   9.5789  294.351   9.5442 0.000000 0.000000  0.94 
1 1 1    3    0   19 o  553.334   8.4273  2059.69   62.481   90.000  2056.53   88.375  2062.85   88.347  552.907   11.929  553.761   11.907 0.000000 0.000000  1.00 
1 1 1    3    0   20 o   52.237   8.3656   21.329   5.0408   0.0000   26.597   7.1407   16.096   7.1168   60.874   9.4163   43.601   13.830 -0.000000 0.000000  0.87 
1 1 1    3    0   21 o  357.873   7.1174  861.969   34.099   90.000  880.539   48.454  843.749   47.996  361.708   10.005  354.038   10.126 0.000000 0.000000  1.00 
1 1 1    3    0   22 f  220.153   6.5090  327.153   19.134   0.0000  315.375   27.049  338.951   27.072  216.140   9.3702  224.165   9.0371 0.000000 0.000000  0.70 
1 1 1    3    0   23 o   40.145   9.4719   13.948   4.6368  270.000   11.348   6.4597   16.712   6.6597   34.840   14.120   45.450   12.629 -0.000000 0.000000  0.43 
1 1 1    3    0   24 o  114.115   8.1592   89.172   11.406  180.000   87.473   13.894   92.685   19.977  113.030   9.3097  115.200   13.402 -0.000000 0.000000  0.80 
1 1 1    3    0   25 o  303.049   8.3297  607.711   31.831  270.000  585.535   38.698  654.102   55.971  294.883   9.8087  311.215   13.466 -0.000000 0.000000  0.52 
1 1 1    3    0   26 o  456.137   11.043  1402.23   67.333  180.000  1327.75   94.164  1480.15   96.320  443.665   15.870  468.608   15.362 0.000000 0.000000  1.00 
1 1 1    3    0   27 o  288.370   9.6874  559.974   37.374   90.000   0.0000   0.0000  559.974   37.374  288.370   9.6874  288.370   9.6874 -0.000000 0.000000  1.00 
1 1 1    3    0   28 o  496.828   9.7795  1636.49   61.467  180.000  1587.25   74.939  1737.73  107.454  485.840   11.514  507.815   15.811 0.000000 0.000000  1.00 
1 1 1    3    0   29 o   26.257   9.8597   5.7133   4.8951   90.000   10.105   7.4963   2.4484   6.4634   32.018   15.260   20.495   12.489 0.000000 0.000000  0.55 
1 1 1    3    0   30 o  403.567   7.4746  1095.71   40.397  180.000  1088.70   57.182  1102.69   57.077  402.272   10.615  404.862   10.527 0.000000 0.000000  0.98 
1 1 1    3    0   31 o  724.340   9.8883  3529.41   95.988   90.000  3552.83  136.166  3506.28  135.332  726.732   13.981  721.948   13.987 0.000000 0.000000  1.00 
1 1 1    3    0   32 o   63.485   10.242   31.658   7.4953   0.0000   24.859   10.799   37.979   10.412   54.377   16.900   72.593   11.575 0.000000 0.000000  0.75 
1 1 1    3    0   33 o   18.623   8.4258  -2.3487   4.8996  270.000  -7.3426   6.4312   4.5598   7.5642   13.214   9.2975   24.031   14.055 -0.000000 0.000000  0.90 
1 1 1    3    0   34 o  257.654   6.8517  447.669   23.600  180.000  451.289   33.676  444.174   33.083  258.675   9.7373  256.633   9.6419 0.000000 0.000000  1.00 
1 1 1    3    0   35 o  150.954   6.9243  155.233   13.859  270.000  148.736   19.890  161.365   19.323  147.762   10.145  154.145   9.4264 0.000000 0.000000  0.67 
1 1 1    3    0   36 f  419.269   7.6518  1184.31   42.958  360.000  1161.80   60.862  1206.67   60.643  415.268   10.944  423.269   10.697 0.000000 0.000000  1.00 
1 1 1    3    0   37 o   45.051   13.690   19.584   8.3055  270.000   17.354   15.629   20.461   9.8045   41.869   21.640   48.233   16.776 0.000000 0.000000  0.20 
1 1 1    3    0   38 o   35.715   12.262   12.896   7.2427  ?    15.456   8.7072   7.1468   13.049   40.620   16.382   30.811   18.251 -0.000000 0.000000     ? 
1 1 1    3    0   39 o  244.713   8.3702  398.953   25.930  ?   383.794   31.719  429.498   45.024  238.198   9.9675  251.228   13.450 0.000000 0.000000     ? 
1 1 1    3    0   40 o   42.259   13.027   16.504   7.6306  ?    22.008   12.232   12.998   9.7633   48.408   19.399   36.109   17.392 -0.000000 0.000000     ? 
1 1 1    3    0   41 o  172.619   6.9064  202.652   15.868  ?   203.653   22.757  201.706   22.138  173.009   9.8805  172.229   9.6525 0.000000 0.000000     ? 
1 1 1    3    0   42 f  140.904   7.0750  136.674   13.129  ?   122.534   18.828  150.053   18.315  133.467   10.675  148.341   9.2885 0.000000 0.000000     ? 
1 1 1    3    0   43 o  130.596   7.1432  117.015   12.331  ?   112.346   17.052  122.133   17.853  127.825   10.090  133.366   10.114 -0.000000 0.000000     ? 
1 1 1    3    0   44 o   40.717   12.152   15.897   6.6665  ?    15.025   8.9165   17.003   10.039   39.470   16.671   41.965   17.686 -0.000000 0.000000     ? 
1 1 1    3    0   45 o   96.284   7.9456   65.439   9.8545  ?    64.745   14.491   66.037   13.441   95.553   11.788   97.015   10.657 0.000000 0.000000     ? 
1 1 1    3    0   46 o   59.343   11.018   28.582   7.8137  ?    42.085   11.777   17.965   10.443   75.681   12.669   43.005   18.031 0.000000 0.000000     ? 
1 1 1    3    0   47 o   28.435   11.014   7.8759   6.0674  ?    6.0780   9.5935   9.0744   7.8330   26.946   15.795   29.925   15.353 0.000000 0.000000     ? 
1 1 1    3    0   48 o   50.870   11.973   22.644   7.2533  ?    20.376   9.6745   25.556   10.961   47.453   16.735   54.286   17.127 -0.000000 0.000000     ? 
1 1 1    3    0   49 o   26.754   11.530   5.0599   6.8955  ?    3.1314   14.697   5.6044   7.8084   28.398   17.968   25.111   14.455 0.000000 0.000000     ? 
1 1 1    3    0   50 o   65.896   13.694   36.884   9.8333  ?    36.181   11.669   38.606   18.263   68.258   14.497   63.534   23.236 -0.000000 0.000000     ? 
1 1 1    3    0   51 o  142.976   9.6226  148.503   16.929  ?   154.046   21.072  138.413   28.431  148.571   10.702  137.381   15.995 0.000000 0.000000     ? 
1 1 1    3    0   52 o   21.866   10.062  -0.9755   7.3117  ?    3.9392   10.343  -5.8856   10.338   24.981   15.486   18.751   12.851 -0.000000 0.000000     ? 
1 1 1    3    0   53 o   19.977   9.3792  -2.0553   6.4554  ?    1.0143   10.312  -4.0333   8.2780   22.709   14.636   17.246   11.733 0.000000 0.000000     ? 
1 1 1    3    0   54 o   26.460   10.653   5.1482   6.8530  ?   -4.1185   10.529   11.959   9.0266   19.694   13.351   33.225   16.605 0.000000 0.000000     ? 
1 1 1    3    0   55 o   28.271   13.155  -2.2008   13.646  ?  -20.4955   21.946   9.3305   17.424   23.890   16.882   32.652   20.179 -0.000000 0.000000     ? 
1 1 1    3    0   56 o   20.164   9.4725  -1.0758   6.7517  ?   -1.9144   8.9784   0.0156   10.243   18.938   12.686   21.390   14.071 0.000000 0.000000     ? 
1 1 1    3    0   57 o   46.474   13.198   22.878   8.0167  ?    23.560   11.142   22.146   11.543   47.842   18.363   45.107   18.961 -0.000000 0.000000     ? 
1 1 1    3    0   58 o   34.434   11.605   12.948   7.4802  ?    21.296   10.131   2.9429   11.091   45.274   17.544   23.594   15.197 -0.000000 0.000000     ? 
1 1 1    3    0   59 o   36.038   12.071   12.617   8.2289  ?    28.907   12.623   0.5783   10.851   50.800   19.558   21.275   14.155 0.000000 0.000000     ? 
1 1 1    3    1    0 o  554.683   8.3497  2067.35   62.058   90.000  2067.84   87.783  2066.86   87.743  554.749   11.810  554.617   11.807 -0.000000 0.000000  1.00 
1 1 1    3    1    1 o  906.661   8.6813  5502.15  104.420  201.300  5405.21  137.301  5635.13  160.816  897.294   11.408  916.029   13.089 -18.73505 17.36255  0.97 
1 1 1    3    1    2 o  471.402   6.3059  1491.24   39.871   8.2000  1496.43   56.421  1486.06   56.352  472.222   8.9078  470.583   8.9279 1.639099 12.61175  0.92 
1 1 1    3    1    3 o  1451.14   13.684 14160.87  266.336   64.000 14281.28  377.922 14042.05  375.401  1457.27   19.335  1445.01   19.369 12.26440 27.36752  0.99 
1 1 1    3    1    4 f  572.930   6.0197  2202.07   46.252  251.400  2256.78   65.835  2148.74   64.995  579.957   8.4632  565.902   8.5627 14.05505 12.03938  0.93 
1 1 1    3    1    5 o  648.214   6.4413  2819.13   56.001  192.700  2860.40   79.506  2778.50   78.891  652.922   9.0785  643.505   9.1401 9.416809 12.88258  0.94 
1 1 1    3    1    6 o  961.883   8.4251  6209.67  108.697  223.100  6237.15  153.976  6182.38  153.466  964.005   11.908  959.762   11.921 4.242676 16.85010  0.98 
1 1 1    3    1    7 f  1302.31   10.780 11388.14  188.301   76.100 11395.85  266.383 11380.45  266.213  1302.74   15.245  1301.86   15.245 0.8806152 21.55984  0.99 
1 1 1    3    1    8 o  176.661   4.3690  209.342   10.352  222.700  210.176   14.636  208.508   14.645  177.012   6.1645  176.309   6.1928 0.7037659 8.737972  0.83 
1 1 1    3    1    9 o  1042.07   8.9742  7286.33  125.421  141.600  7145.81  176.126  7430.91  178.646  1031.88   12.725  1052.26   12.657 -20.38757 17.94841  0.99 
1 1 1    3    1   10 o  498.620   5.6353  1667.78   37.688   95.300  1651.97   53.151  1683.77   53.447  496.243   7.9853  500.997   7.9536 -4.754150 11.27053  0.97 
1 1 1    3    1   11 o  931.383   10.627  5820.67  130.076  232.000  5807.45  167.833  5840.56  205.843  930.160   13.452  932.607   16.456 -2.447205 21.25437  0.98 
1 1 1    3    1   12 f  554.077   6.4348  2067.63   47.329   46.500  2002.54   71.686  2117.92   63.015  546.299   9.7832  561.856   8.3617 -15.55725 12.86967  0.93 
1 1 1    3    1   13 f  391.446   8.2282  1008.89   37.549   90.400  1068.38   75.725  989.488   43.240  398.868   14.154  384.023   8.3946 14.84534 16.45630  0.85 
1 1 1    3    1   14 o  317.257   5.5669  675.409   23.681  325.700  698.772   33.609  652.375   33.372  322.708   7.7645  311.806   7.9795 10.90195 11.13372  0.85 
1 1 1    3    1   15 o  539.248   6.3202  1947.31   45.239   93.000  1920.57   59.633  1983.58   69.436  534.930   8.3113  543.567   9.5237 -8.637817 12.64034  0.98 
1 1 1    3    1   16 o  363.162   5.0086  885.175   24.397  126.300  882.519   34.481  887.838   34.524  362.616   7.0894  363.708   7.0769 -1.091644 10.01714  0.96 
1 1 1    3    1   17 o   32.955   5.5013   7.5960   2.4034  300.900   8.7945   3.4046   6.4055   3.3934   35.536   7.3839   30.373   8.1569 5.162910 11.00259  0.35 
1 1 1    3    1   18 f  488.984   5.6066  1605.90   36.772  157.200  1606.57   51.993  1605.22   52.014  489.087   7.9256  488.882   7.9321 0.2053833 11.21313  0.92 
1 1 1    3    1   19 o  602.161   6.2246  2436.22   50.274  109.900  2452.55   71.203  2419.98   70.993  604.176   8.7864  600.147   8.8193 4.028992 12.44911  0.98 
1 1 1    3    1   20 o  374.232   5.0764  940.555   25.481  236.600  935.333   36.002  945.796   36.069  373.190   7.1924  375.274   7.1657 -2.083344 10.15273  0.92 
1 1 1    3    1   21 o  409.451   5.2385  1125.85   28.769  243.100  1138.88   40.772  1112.94   40.599  411.811   7.3813  407.091   7.4354 4.720886 10.47705  0.95 
1 1 1    3    1   22 o  899.254   8.0729  5439.28   97.372  296.500  5426.24  137.616  5452.35  137.795  898.174   11.423  900.334   11.411 -2.161011 16.14578  0.99 
1 1 1    3    1   23 o  676.653   6.6655  3076.28   60.494   63.000  3109.03   85.820  3043.94   85.286  680.235   9.4060  673.071   9.4469 7.164124 13.33107  0.99 
1 1 1    3    1   24 o  445.246   6.2565  1331.26   37.364   87.100  1323.29   52.783  1339.26   52.899  443.910   8.8649  446.582   8.8313 -2.672607 12.51309  0.96 
1 1 1    3    1   25 o  216.597   5.9671  318.256   16.928   51.700  331.541   21.967  298.833   26.561  222.248   7.3689  210.945   9.3875 11.30275 11.93422  0.91 
1 1 1    3    1   26 o  471.962   7.1972  1498.50   44.632  133.300  1485.15   70.443  1507.45   57.689  470.125   11.171  473.799   9.0776 -3.674011 14.39443  0.96 
1 1 1    3    1   27 o  604.401   8.0880  2449.99   64.238  190.400  2478.40  101.870  2431.23   82.768  607.187   12.508  601.615   10.257 5.571838 16.17606  0.98 
1 1 1    3    1   28 o  724.401   7.5352  3526.23   72.465  338.900  3531.47   95.910  3519.25  110.620  725.119   9.8612  723.684   11.396 1.434937 15.07040  0.98 
1 1 1    3    1   29 o  447.299   5.4569  1343.19   32.738  259.400  1328.85   46.200  1357.65   46.399  444.901   7.7421  449.698   7.6924 -4.797241 10.91387  0.94 
1 1 1    3    1   30 o  474.751   5.5996  1513.40   35.657   77.600  1516.18   50.442  1510.63   50.412  475.186   7.9142  474.315   7.9240 0.8708496 11.19928  0.96 
1 1 1    3    1   31 o  479.265   5.6327  1542.40   36.208  311.000  1529.24   51.123  1555.65   51.290  477.212   7.9870  481.318   7.9447 -4.106384 11.26544  0.97 
1 1 1    3    1   32 o  222.842   4.7316  333.394   14.141   80.200  327.888   19.975  338.927   20.023  220.995   6.7386  224.688   6.6440 -3.692535 9.463202  0.88 
1 1 1    3    1   33 o  445.430   5.4801  1332.70   32.741   14.900  1330.64   46.294  1334.76   46.311  445.086   7.7546  445.775   7.7454 -0.6891174 10.96013  0.98 
1 1 1    3    1   34 o  289.598   4.8923  563.275   19.003  215.600  565.081   26.884  561.472   26.866  290.062   6.9099  289.134   6.9275 0.9285583 9.784536  0.95 
1 1 1    3    1   35 o   98.882   5.2535   65.829   6.9294  114.300   57.356   9.7167   74.598   9.8847   92.384   7.8415  105.380   6.9932 -12.99681 10.50690  0.17 
1 1 1    3    1   36 f  226.442   4.7941  344.557   14.559  344.900  351.607   20.622  337.552   20.557  228.755   6.7211  224.129   6.8382 4.625931 9.588212  0.93 
1 1 1    3    1   37 o  228.542   5.5604  351.290   17.044   78.900  347.261   24.046  355.359   24.164  227.223   7.8897  229.862   7.8374 -2.638489 11.12083  0.93 
1 1 1    3    1   38 o  201.980   5.1983  275.126   13.950  ?   279.353   18.577  269.660   21.124  203.811   6.7955  200.149   7.8684 3.661392 10.39670     ? 
1 1 1    3    1   39 o   82.163   7.3537   44.343   7.9746  ?    53.032   12.743   38.750   10.224   88.575   10.726   75.750   10.063 12.82554 14.70734     ? 
1 1 1    3    1   40 o   89.330   6.2426   53.912   7.4706  ?    57.028   10.573   50.806   10.557   91.927   8.5751   86.734   9.0746 5.192612 12.48518     ? 
1 1 1    3    1   41 o  106.958   5.1379   77.182   7.3630  ?    73.136   10.419   81.219   10.407  104.140   7.4588  109.775   7.0681 -5.635277 10.27578     ? 
1 1 1    3    1   42 o  224.260   4.8179  339.170   14.491  ?   334.554   20.466  343.811   20.522  222.723   6.8508  225.797   6.7761 -3.074051 9.635818     ? 
1 1 1    3    1   43 o   94.481   5.3042   60.362   6.7097  ?    64.929   9.5369   55.885   9.4417   98.045   7.2520   90.916   7.7426 7.128914 10.60843     ? 
1 1 1    3    1   44 o   38.536   7.3119   9.6498   4.3926  ?    17.703   6.3323   2.1801   6.0986   50.167   9.7620   26.905   10.889 23.26172 14.62388     ? 
1 1 1    3    1   45 o  123.626   5.0767  103.828   8.3615  ?    89.351   11.736  118.753   11.916  114.770   7.6238  132.482   6.7058 -17.71228 10.15333     ? 
1 1 1    3    1   46 o  108.817   5.2057   80.394   7.5956  ?    77.709   10.693   83.128   10.791  106.967   7.4529  110.668   7.2699 -3.700462 10.41145     ? 
1 1 1    3    1   47 o   23.294   6.9046  -0.4168   3.8612  ?   -4.3395   5.4843   3.4389   5.4373   19.384   8.9625   27.204   10.506 -7.820198 13.80921     ? 
1 1 1    3    1   48 o   77.435   5.9090   41.239   6.1010  ?    46.233   8.6202   36.227   8.6361   82.254   7.8134   72.616   8.8667 9.637482 11.81806     ? 
1 1 1    3    1   49 o   79.322   6.7568   43.482   7.1592  ?    47.861   10.118   39.091   10.132   83.445   9.0398   75.199   10.045 8.245789 13.51350     ? 
1 1 1    3    1   50 o   39.203   8.8853   10.882   5.2891  ?    10.609   7.5932   11.139   7.3716   38.880   12.677   39.526   12.453 -0.6463585 17.77061     ? 
1 1 1    3    1   51 o   58.282   10.022   22.947   7.8180  ?    39.680   13.179   13.862   9.7112   72.808   14.004   43.757   14.340 29.05084 20.04370     ? 
1 1 1    3    1   52 o   35.474   8.8387   8.5291   5.2389  ?    9.4143   7.0201   7.4165   7.8706   36.468   12.202   34.481   12.790 1.986980 17.67734     ? 
1 1 1    3    1   53 o   61.812   7.2880   27.623   5.8746  ?    24.697   8.3468   30.495   8.2698   57.837   11.164   65.787   9.3718 -7.950661 14.57607     ? 
1 1 1    3    1   54 o   64.150   8.0787   30.834   6.7195  ?    33.867   9.1825   27.338   9.8591   68.675   9.9686   59.625   12.716 9.050076 16.15748     ? 
1 1 1    3    1   55 f   55.075   14.055   26.685   13.216  ?    26.707   17.270   26.652   20.531   55.236   19.125   54.914   20.600 0.3222504 28.10966     ? 
1 1 1    3    1   56 o   37.868   8.9700   10.385   5.8121  ?    4.0352   8.1160   17.070   8.3272   29.966   12.393   45.770   12.971 -15.80406 17.93998     ? 
1 1 1    3    1   57 o   65.029   7.1412   31.718   6.2193  ?    31.524   8.5615   31.934   9.0496   65.008   9.8188   65.050   10.372 -0.4158020E-01 14.28234     ? 
1 1 1    3    1   58 o   34.834   8.0714   7.7802   5.1971  ?    17.279   7.4782  -1.0936   7.2278   45.727   12.030   23.941   10.764 21.78625 16.14277     ? 
1 1 1    3    1   59 o   23.010   7.1712  -2.3177   4.7499  ?   -9.6820   6.6528   5.3396   6.7838   17.556   8.5752   28.465   11.497 -10.90893 14.34246     ? 
1 1 1    3    2    0 o  771.714   10.173  4001.26  105.216   90.000  3987.43  148.609  4015.15  148.988  770.376   14.393  773.053   14.380 0.000000 0.000000  1.00 
1 1 1    3    2    1 o   30.613   4.5391   6.3420   1.7693  267.300   5.6556   2.2500   7.4541   2.8641   28.494   6.0729   32.732   6.7478 -4.238281 9.078193  0.87 
1 1 1    3    2    2 o  633.669   6.3510  2694.44   53.980  357.400  2693.81   76.332  2695.07   76.346  633.595   8.9819  633.743   8.9815 -0.1474609 12.70207  0.94 
1 1 1    3    2    3 o  731.871   6.9402  3594.23   68.125  272.900  3641.60   96.746  3547.64   95.947  736.655   9.7914  727.087   9.8383 9.567749 13.88031  0.97 
1 1 1    3    2    4 o  354.752   5.3052  840.906   25.003  215.100  820.828   32.971  868.077   38.356  349.796   7.0273  359.708   7.9498 -9.911865 10.61046  0.70 
1 1 1    3    2    5 o  1616.21   14.074 17520.03  301.763  307.600 17800.79  463.865 17314.04  397.332  1627.17   21.254  1605.26   18.454 21.91040 28.14713  0.99 
1 1 1    3    2    6 o  973.494   8.5060  6359.40  111.054  151.200  6489.84  158.184  6232.63  155.948  983.338   11.993  963.650   12.065 19.68738 17.01199  0.98 
1 1 1    3    2    7 o  1081.41   9.9860  7855.89  143.386   31.500  7816.15  218.577  7885.91  189.976  1078.93   15.104  1083.90   13.067 -4.964111 19.97193  0.99 
1 1 1    3    2    8 o  781.475   7.2615  4097.55   76.113  298.700  4129.33  107.902  4066.08  107.380  784.491   10.255  778.459   10.284 6.031738 14.52301  0.99 
1 1 1    3    2    9 o  871.826   7.8415  5099.97   91.695  211.700  5062.37  129.357  5137.94  129.998  868.596   11.103  875.056   11.076 -6.459656 15.68291  0.98 
1 1 1    3    2   10 o  1481.58   14.756 14707.56  276.210  229.900 14625.85  337.535 14873.18  480.555  1475.83   17.051  1487.32   24.089 -11.48718 29.51290  0.99 
1 1 1    3    2   11 o  395.400   5.9250  1048.86   31.420  263.700  1028.24   44.317  1069.70   44.552  391.491   8.4397  399.308   8.3183 -7.816528 11.84998  0.68 
1 1 1    3    2   12 o  526.823   6.2539  1863.04   43.735  239.500  1856.06   66.761  1868.28   57.886  525.941   9.4636  527.704   8.1782 -1.762817 12.50772  0.97 
1 1 1    3    2   13 o  836.345   12.546  4746.61  122.033  150.200  4609.98  241.719  4793.34  141.373  827.728   21.772  844.961   12.474 -17.23389 25.09226  0.97 
1 1 1    3    2   14 o  822.604   7.5377  4542.73   83.168  131.500  4537.29  117.587  4548.18  117.647  822.111   10.664  823.097   10.656 -0.9863892 15.07542  0.98 
1 1 1    3    2   15 o  514.323   6.1731  1771.65   42.154  135.000  1747.76   55.608  1803.91   64.634  510.289   8.1244  518.356   9.2963 -8.066559 12.34612  0.95 
1 1 1    3    2   16 o  256.587   4.6205  441.842   15.901  337.500  435.953   22.453  447.768   22.523  254.871   6.5680  258.303   6.5008 -3.432541 9.241093  0.91 
1 1 1    3    2   17 o  613.487   6.2770  2527.98   51.649  229.700  2493.22   72.768  2563.26   73.320  609.234   8.9050  617.739   8.8489 -8.505066 12.55395  0.98 
1 1 1    3    2   18 o  155.882   4.4212  163.127   9.2411  105.800  168.351   13.100  157.954   13.038  158.368   6.1673  153.396   6.3367 4.972092 8.842463  0.86 
1 1 1    3    2   19 o  228.767   4.5559  351.338   13.979  331.300  346.610   19.751  356.083   19.787  227.224   6.4805  230.311   6.4054 -3.086899 9.111814  0.95 
1 1 1    3    2   20 o  368.950   5.0553  914.207   25.017  149.600  914.879   35.369  913.534   35.390  369.086   7.1445  368.814   7.1540 0.2720337 10.11060  0.97 
1 1 1    3    2   21 o  190.583   4.4903  243.826   11.478   34.000  243.566   16.229  244.086   16.237  190.481   6.3522  190.685   6.3482 -0.2035675 8.980536  0.56 
1 1 1    3    2   22 o  483.654   5.5961  1571.04   36.303  168.200  1560.85   51.265  1581.29   51.415  482.079   7.9283  485.228   7.8998 -3.149231 11.19221  0.61 
1 1 1    3    2   23 o  177.730   4.4982  212.023   10.723  257.100  210.368   15.166  213.676   15.163  177.036   6.3867  178.424   6.3359 -1.387695 8.996354  0.77 
1 1 1    3    2   24 o  256.320   5.4077  441.042   18.591   13.700  436.567   26.275  445.529   26.309  255.017   7.6815  257.623   7.6136 -2.606613 10.81534  0.72 
1 1 1    3    2   25 o  719.140   8.9266  3468.30   84.359   38.800  3434.50  108.645  3519.61  133.868  714.912   11.330  723.368   13.797 -8.455811 17.85319  0.98 
1 1 1    3    2   26 o  841.508   9.9598  4771.39  110.159   54.500  4725.48  173.654  4802.31  142.500  837.850   15.452  845.166   12.570 -7.316162 19.91960  0.99 
1 1 1    3    2   27 o  117.548   5.6794   92.132   8.4527  117.300   94.642   14.699   90.893   10.332  118.717   9.2310  116.379   6.6189 2.338768 11.35876  0.39 
1 1 1    3    2   28 o  228.967   5.0484  351.413   15.349  153.800  348.681   20.279  355.078   23.484  227.939   6.6329  229.996   7.6126 -2.056702 10.09688  0.89 
1 1 1    3    2   29 o  225.551   4.6840  341.447   14.170   43.800  340.280   20.031  342.616   20.049  225.165   6.6325  225.937   6.6158 -0.7717285 9.367967  0.86 
1 1 1    3    2   30 o  301.183   4.8982  608.921   19.787  138.900  613.642   28.011  604.219   27.956  302.349   6.9070  300.017   6.9472 2.332184 9.796452  0.49 
1 1 1    3    2   31 o  750.102   7.1493  3780.86   71.925  109.600  3719.60  101.178  3843.45  102.264  743.956   10.139  756.249   10.082 -12.29346 14.29856  0.99 
1 1 1    3    2   32 o   59.001   6.2433   23.422   4.9341  342.200   24.488   6.9190   22.318   7.0383   60.373   8.5443   57.630   9.1054 2.743587 12.48654  0.86 
1 1 1    3    2   33 o  459.986   5.5514  1421.26   34.251  197.500  1415.89   48.388  1426.65   48.488  459.115   7.8577  460.857   7.8440 -1.742645 11.10281  0.97 
1 1 1    3    2   34 o  154.385   4.7656  160.074   9.8652  140.200  165.646   14.017  154.605   13.887  157.050   6.6540  151.720   6.8241 5.329819 9.531185  0.45 
1 1 1    3    2   35 o  163.248   4.7907  179.012   10.489  307.600  180.503   14.815  177.512   14.854  163.932   6.7377  162.565   6.8121 1.366699 9.581353  0.68 
1 1 1    3    2   36 o   57.212   7.0538   22.719   5.1867  136.900   29.038   7.4093   16.647   7.2631   65.703   8.4075   48.722   11.329 16.98103 14.10751  0.90 
1 1 1    3    2   37 o  249.008   5.5927  417.003   18.675  ?   404.677   26.241  429.654   26.583  245.274   7.9762  252.743   7.8417 -7.468552 11.18536     ? 
1 1 1    3    2   38 o  301.371   5.3569  609.875   21.447  ?   601.555   28.343  621.021   32.805  299.040   7.0663  303.702   8.0532 -4.661896 10.71389     ? 
1 1 1    3    2   39 o  365.397   8.6573  916.254   36.585  ?   881.710   72.779  927.935   42.320  359.754   15.083  371.041   8.5036 -11.28683 17.31452     ? 
1 1 1    3    2   40 o  127.768   5.0245  109.996   8.5990  ?   102.755   12.088  117.416   12.235  123.494   7.2975  132.042   6.9085 -8.548012 10.04891     ? 
1 1 1    3    2   41 o  230.197   5.2142  356.791   15.940  ?   353.593   21.068  361.073   24.378  229.077   6.8568  231.317   7.8572 -2.240112 10.42838     ? 
1 1 1    3    2   42 o  189.915   4.7939  243.254   12.210  ?   238.657   17.262  247.857   17.273  188.109   6.8415  191.720   6.7172 -3.611252 9.587833     ? 
1 1 1    3    2   43 f  168.441   4.8538  191.526   10.965  ?   188.554   15.496  194.505   15.518  167.124   6.9128  169.757   6.8154 -2.632477 9.707554     ? 
1 1 1    3    2   44 o   39.155   7.9083   10.733   4.4237  ?    13.008   6.1916   8.3605   6.3227   42.816   10.786   35.494   11.568 7.321732 15.81661     ? 
1 1 1    3    2   45 o  153.267   4.9111  159.055   10.095  ?   162.302   14.328  155.854   14.226  154.830   6.8992  151.704   6.9912 3.125992 9.822263     ? 
1 1 1    3    2   46 o   80.350   5.8879   44.016   6.3041  ?    50.752   9.0638   37.704   8.7739   86.382   7.8228   74.317   8.8019 12.06501 11.77583     ? 
1 1 1    3    2   47 o   81.528   6.1960   45.393   6.6856  ?    45.003   8.7568   45.937   10.352   81.236   8.0366   81.819   9.4327 -0.5831833 12.39207     ? 
1 1 1    3    2   48 o   82.578   6.2414   46.509   6.8560  ?    44.364   9.0478   49.403   10.507   80.454   8.3844   84.703   9.2478 -4.249023 12.48280     ? 
1 1 1    3    2   49 o   51.429   10.233   20.098   7.1460  ?    22.059   8.5071   15.396   13.170   55.200   11.845   47.658   16.690 7.541977 20.46620     ? 
1 1 1    3    2   50 o   35.522   8.8738   7.6147   5.5387  ?    11.992   7.7581   3.0647   7.9098   40.838   12.761   30.205   12.335 10.63313 17.74765     ? 
1 1 1    3    2   51 o   22.476   7.4267  -4.6317   4.8280  ?   -9.2605   9.9488  -3.2059   5.5218   24.787   11.660   20.166   9.2011 4.621372 14.85346     ? 
1 1 1    3    2   52 o   27.375   7.9321   2.5222   4.6587  ?    3.6282   6.2085   1.0971   7.0479   28.080   11.113   26.670   11.322 1.409933 15.86428     ? 
1 1 1    3    2   53 o   32.139   8.3591   6.3617   4.7596  ?    5.2256   6.8248   7.4376   6.6412   30.800   11.802   33.479   11.841 -2.678837 16.71820     ? 
1 1 1    3    2   54 o   25.314   7.5030   1.3058   4.3826  ?   -1.4801   6.6391   3.4574   5.8344   23.503   10.459   27.125   10.761 -3.621943 15.00605     ? 
1 1 1    3    2   55 o   88.941   7.0691   59.229   8.0293  ?    42.693   11.909   73.010   10.872   75.955   11.690  101.927   7.9522 -25.97231 14.13822     ? 
1 1 1    3    2   56 o   50.286   8.5604   20.341   5.7373  ?    17.409   8.2840   23.045   7.9536   46.202   12.883   54.371   11.276 -8.169029 17.12076     ? 
1 1 1    3    2   57 o   20.792   6.7981  -3.9251   4.5177  ?   -1.5273   6.3021  -6.4599   6.4797   22.278   10.030   19.305   9.1786 2.972927 13.59614     ? 
1 1 1    3    2   58 o   34.925   7.9258   7.8654   5.0709  ?    17.530   7.3108  -1.0951   7.0395   46.215   11.764   23.635   10.625 22.57957 15.85159     ? 
1 1 1    3    2   59 o   26.766   8.0322   1.3764   5.5451  ?   -6.4869   8.1035   8.3006   7.6042   21.350   10.182   32.182   12.425 -10.83218 16.06433     ? 
1 1 1    3    3    0 o  1012.14   12.402  6883.05  168.257  270.000  6856.97  237.617  6909.29  238.287  1010.22   17.548  1014.07   17.531 0.000000 0.000000  1.00 
1 1 1    3    3    1 o  835.878   7.8479  4693.71   85.216   89.300  4707.02  107.916  4671.66  138.890  837.533   9.6063  834.222   12.413 3.310913 15.69575  0.96 
1 1 1    3    3    2 o  618.719   7.2380  2568.56   60.061   77.200  2622.90   85.461  2515.52   84.426  625.186   10.191  612.252   10.281 12.93390 14.47607  0.96 
1 1 1    3    3    3 o  1880.56   14.980 23773.43  377.830  264.000 23369.84  530.513 24188.86  538.234  1864.35   21.215  1896.76   21.156 -32.40125 29.96089  0.99 
1 1 1    3    3    4 o  647.170   6.4465  2810.13   55.958  348.600  2800.58   79.073  2819.71   79.202  646.068   9.1248  648.271   9.1086 -2.202393 12.89299  0.91 
1 1 1    3    3    5 o  1163.85   9.8132  9092.69  153.182   47.900  8976.41  215.519  9211.41  217.762  1156.33   13.896  1171.37   13.860 -15.04150 19.62633  0.98 
1 1 1    3    3    6 o  1251.07   10.414 10508.36  174.748   8.3000 10447.46  246.567 10569.82  247.698  1247.43   14.737  1254.71   14.718 -7.285278 20.82767  0.99 
1 1 1    3    3    7 o  1334.44   11.005 11955.35  196.977  265.700 11826.60  277.398 12086.29  279.751  1327.20   15.583  1341.69   15.545 -14.49585 22.01072  0.99 
1 1 1    3    3    8 o  701.898   6.7686  3305.18   63.722  112.100  3337.80   90.399  3272.97   89.836  705.341   9.5552  698.456   9.5893 6.885010 13.53721  0.95 
1 1 1    3    3    9 o  1240.53   11.186 10339.71  184.276  313.700 10389.73  244.299 10273.69  280.685  1244.11   14.640  1236.95   16.918 7.155518 22.37267  0.98 
1 1 1    3    3   10 o  1613.85   15.924 17447.87  324.584  205.700 17328.85  396.434 17689.91  565.344  1606.17   18.402  1621.53   25.993 -15.36133 31.84769  0.99 
1 1 1    3    3   11 o  685.255   7.2196  3155.56   65.682  146.700  3117.98   99.984  3184.09   87.117  681.633   10.936  688.878   9.4284 -7.244568 14.43917  0.94 
1 1 1    3    3   12 o  1118.68   11.609  8362.91  164.025  355.500  8537.14  286.210  8277.70  200.154  1127.00   18.934  1110.36   13.439 16.64160 23.21859  0.98 
1 1 1    3    3   13 o  526.603   6.6785  1861.06   47.172   44.000  1866.84   66.768  1855.30   66.656  527.419   9.4382  525.786   9.4516 1.633301 13.35709  0.93 
1 1 1    3    3   14 o  684.820   6.6843  3147.97   61.398   72.900  3164.39   86.988  3131.66   86.671  686.600   9.4456  683.039   9.4603 3.560913 13.36851  0.97 
1 1 1    3    3   15 f  826.859   8.1804  4595.84   89.797   31.500  4609.23  118.895  4578.05  137.007  828.372   10.701  825.346   12.376 3.025879 16.36073  0.97 
1 1 1    3    3   16 o  477.244   5.5362  1529.12   35.438  247.700  1537.46   50.180  1520.83   50.054  478.542   7.8179  475.946   7.8407 2.596008 11.07232  0.94 
1 1 1    3    3   17 o  194.609   4.4647  254.250   11.651  182.300  246.505   16.454  262.039   16.499  191.634   6.4013  197.584   6.2257 -5.950500 8.929452  0.63 
1 1 1    3    3   18 o  581.203   6.0962  2269.42   47.524   14.200  2270.00   67.228  2268.85   67.189  581.277   8.6227  581.130   8.6199 0.1463013 12.19235  0.95 
1 1 1    3    3   19 o  566.887   6.0236  2159.09   45.801   84.700  2145.44   64.673  2172.82   64.871  565.088   8.5326  568.686   8.5046 -3.598389 12.04715  0.98 
1 1 1    3    3   20 o  513.410   5.7395  1770.91   39.523   75.900  1792.02   56.034  1750.01   55.753  516.458   8.0890  510.362   8.1446 6.096191 11.47895  0.96 
1 1 1    3    3   21 o  469.724   5.5346  1481.77   34.870   61.700  1492.68   49.384  1470.92   49.242  471.450   7.8096  467.998   7.8446 3.452759 11.06920  0.95 
1 1 1    3    3   22 o  478.828   5.5691  1539.84   35.767   31.600  1535.35   50.552  1544.34   50.614  478.128   7.8825  479.527   7.8692 -1.398865 11.13818  0.95 
1 1 1    3    3   23 o  455.510   5.4615  1393.06   33.368   48.600  1408.18   47.298  1378.07   47.081  457.973   7.6997  453.048   7.7477 4.925293 10.92306  0.96 
1 1 1    3    3   24 o  521.904   7.5323  1840.20   51.665  130.400  1883.40   67.131  1777.44   80.916  529.560   9.4511  514.249   11.731 15.31055 15.06454  0.81 
1 1 1    3    3   25 o  591.488   6.1907  2348.90   49.110  122.900  2393.73   69.789  2304.94   69.120  597.080   8.7142  585.895   8.7954 11.18494 12.38131  0.97 
1 1 1    3    3   26 o  678.798   10.948  3097.76   86.287  285.600  3109.37  172.722  3093.90   99.607  679.015   18.965  678.582   10.944 0.4329224 21.89567  0.98 
1 1 1    3    3   27 o  1125.11   10.376  8506.92  154.912   19.800  8585.16  237.557  8449.04  204.334  1129.35   15.682  1120.88   13.591 8.476929 20.75235  0.99 
1 1 1    3    3   28 o  877.305   8.5701  5170.50   99.791   39.100  5150.84  131.814  5196.90  152.741  875.499   11.225  879.112   12.953 -3.612793 17.14028  0.99 
1 1 1    3    3   29 o  364.542   5.1083  892.068   24.976  124.600  879.095   35.235  905.169   35.409  361.876   7.2592  367.207   7.1892 -5.330933 10.21666  0.93 
1 1 1    3    3   30 o  301.561   4.8979  610.450   19.811  358.200  614.708   28.048  606.211   27.986  302.611   6.9103  300.511   6.9431 2.100159 9.795861  0.89 
1 1 1    3    3   31 o  326.741   5.0026  716.668   21.916  243.200  743.496   31.173  690.445   30.819  332.792   6.9835  320.691   7.1649 12.10132 10.00526  0.96 
1 1 1    3    3   32 o  569.120   6.1019  2176.22   46.578  350.500  2152.29   65.672  2200.45   66.073  565.969   8.6509  572.271   8.6078 -6.301819 12.20382  0.98 
1 1 1    3    3   33 o  386.097   5.2368  1001.15   27.119  124.100  996.183   38.297  1006.15   38.408  385.135   7.4136  387.058   7.3982 -1.922638 10.47354  0.95 
1 1 1    3    3   34 o  251.874   4.8175  426.107   16.275  222.200  432.025   23.062  420.236   22.969  253.618   6.7795  250.130   6.8464 3.487946 9.635047  0.90 
1 1 1    3    3   35 o  171.868   4.7766  198.403   11.011   44.600  196.822   15.514  200.007   15.630  171.178   6.7569  172.558   6.7532 -1.379623 9.553109  0.94 
1 1 1    3    3   36 o   55.268   7.0144   21.114   5.0438  116.600   17.927   7.2099   24.168   7.0584   50.605   10.941   59.930   8.7808 -9.324905 14.02871  0.78 
1 1 1    3    3   37 o  238.763   6.2710  388.215   19.620  ?   406.728   25.535  361.532   30.655  245.902   7.7419  231.624   9.8673 14.27823 12.54194     ? 
1 1 1    3    3   38 o  296.434   4.9696  591.167   19.753  ?   610.324   28.025  572.254   27.847  301.218   6.9366  291.649   7.1185 9.568970 9.939256     ? 
1 1 1    3    3   39 o  146.420   8.1913  145.539   13.896  ?   144.369   27.792  145.929   16.046  145.675   14.224  147.165   8.1288 -1.489914 16.38264     ? 
1 1 1    3    3   40 o  421.606   5.4318  1198.45   30.716  ?   1209.28   43.505  1187.70   43.373  423.511   7.6586  419.702   7.7047 3.808929 10.86352     ? 
1 1 1    3    3   41 f   63.682   6.7328   27.083   5.7116  ?    24.135   7.5692   30.981   8.7041   59.717   9.4499   67.647   9.5928 -7.930874 13.46562     ? 
1 1 1    3    3   42 o   72.602   6.3527   35.888   6.1109  ?    37.024   8.1138   34.400   9.2893   73.998   8.1749   71.207   9.7261 2.790924 12.70537     ? 
1 1 1    3    3   43 o  182.193   5.2219  224.518   12.627  ?   225.514   16.712  223.194   19.274  182.768   6.8172  181.617   7.9120 1.150543 10.44387     ? 
1 1 1    3    3   44 o  107.014   5.2084   77.585   7.4673  ?    74.346   10.655   80.712   10.468  104.787   7.5809  109.240   7.1443 -4.452095 10.41690     ? 
1 1 1    3    3   45 o  126.334   5.0941  108.315   8.6045  ?    97.864   12.106  118.986   12.233  120.108   7.5145  132.559   6.8799 -12.45115 10.18822     ? 
1 1 1    3    3   46 o  153.162   5.0212  159.355   10.287  ?   144.879   14.453  174.218   14.645  146.033   7.3790  160.291   6.8119 -14.25719 10.04245     ? 
1 1 1    3    3   47 o   87.618   5.6422   52.448   6.6171  ?    49.472   9.4599   55.298   9.2594   85.123   8.2854   90.112   7.6608 -4.988647 11.28433     ? 
1 1 1    3    3   48 o  187.975   4.9096  240.531   12.378  ?   242.770   17.608  238.343   17.404  188.836   6.9517  187.113   6.9346 1.722549 9.819104     ? 
1 1 1    3    3   49 o   55.878   8.9957   23.010   6.5718  ?    24.750   8.8214   20.840   9.8516   58.572   11.639   53.183   13.720 5.388721 17.99139     ? 
1 1 1    3    3   50 o  110.215   5.8922   84.252   8.6144  ?    86.753   11.478   81.027   13.035  112.356   7.6163  108.073   8.9924 4.283119 11.78433     ? 
1 1 1    3    3   51 o   33.460   9.4478   5.7290   5.5927  ?   -3.1313   14.066   7.3929   6.0952   33.698   15.093   33.222   11.369 0.4758759 18.89560     ? 
1 1 1    3    3   52 o   45.022   8.9096   15.621   5.6864  ?    18.331   7.5124   11.986   8.7016   49.489   11.531   40.556   13.585 8.933662 17.81925     ? 
1 1 1    3    3   53 o   42.250   8.7621   13.377   5.2758  ?    13.154   7.8589   13.559   7.1181   41.952   12.799   42.548   11.970 -0.5962791 17.52413     ? 
1 1 1    3    3   54 o   26.830   7.7570   2.3202   4.5703  ?   -0.9259   6.8459   4.9303   6.1387   24.312   10.729   29.347   11.206 -5.035042 15.51394     ? 
1 1 1    3    3   55 o   77.199   7.4061   46.018   6.9419  ?    30.805   10.385   58.307   9.3337   63.167   12.697   91.231   7.6276 -28.06365 14.81214     ? 
1 1 1    3    3   56 o   64.622   6.9707   30.967   6.0264  ?    28.925   8.5794   32.956   8.4669   62.252   10.275   66.991   9.4229 -4.738754 13.94146     ? 
1 1 1    3    3   57 o   32.563   8.4040   7.4444   4.9887  ?    3.6386   7.1799   10.997   6.9365   28.125   11.646   37.001   12.119 -8.875511 16.80809     ? 
1 1 1    3    3   58 o   29.513   8.1605   5.0870   4.8577  ?    8.7138   6.9386   1.6004   6.8031   33.538   12.077   25.487   10.978 8.051397 16.32092     ? 
1 1 1    3    4    0 o  1240.54   17.993 10381.49  282.124  270.000 10262.51  486.500 10441.77  346.299  1234.54   29.418  1246.55   20.725 -0.000000 0.000000  1.00 
1 1 1    3    4    1 o  1568.78   13.698 16507.19  285.058   88.000 16331.34  375.277 16747.04  438.282  1559.15   17.945  1578.41   20.702 -19.26575 27.39678  0.99 
1 1 1    3    4    2 o  1062.62   10.515  7581.43  149.866   5.4000  7636.96  212.509  7526.49  211.382  1066.49   14.856  1058.74   14.885 7.743896 21.02999  0.97 
1 1 1    3    4    3 o  1805.80   15.591 21934.19  373.800   30.100 21867.18  570.236 21984.69  494.981  1803.04   23.579  1808.55   20.405 -5.510010 31.18212  0.99 
1 1 1    3    4    4 o  811.349   7.4420  4417.26   80.987  330.700  4387.20  114.288  4447.58  114.779  808.575   10.538  814.122   10.511 -5.546936 14.88392  0.98 
1 1 1    3    4    5 o  1144.18   9.6733  8787.70  148.452  123.900  8714.46  209.287  8861.86  210.604  1139.38   13.695  1148.98   13.666 -9.598267 19.34666  0.98 
1 1 1    3    4    6 o  1082.99   9.2468  7871.88  134.320   58.300  7916.78  190.343  7827.33  189.572  1086.07   13.066  1079.92   13.088 6.154175 18.49361  0.99 
1 1 1    3    4    7 o  1063.49   9.1174  7590.39  130.055  256.800  7589.86  183.929  7590.92  183.922  1063.45   12.895  1063.53   12.893 -0.7421875E-01 18.23474  0.98 
1 1 1    3    4    8 o  857.833   8.3712  4938.84   95.340  307.000  4943.47  126.187  4932.68  145.536  858.338   10.960  857.328   12.656 1.009827 16.74244  0.94 
1 1 1    3    4    9 f  821.064   9.1839  4514.25   95.363   58.500  4493.54  116.675  4555.94  165.515  818.339   10.630  823.790   14.979 -5.450928 18.36775  0.98 
1 1 1    3    4   10 o  1097.83   10.100  8080.26  147.168   71.600  8168.03  225.599  8015.23  194.173  1102.93   15.250  1092.73   13.248 10.20190 20.20076  0.98 
1 1 1    3    4   11 o  344.802   6.0983  807.735   26.529  216.400  767.567   45.547  828.358   32.636  338.206   10.040  351.399   6.9242 -13.19278 12.19650  0.93 
1 1 1    3    4   12 o  1037.06   9.6759  7222.75  133.193  168.500  7221.11  203.556  7223.98  176.132  1036.86   14.637  1037.27   12.660 -0.4071045 19.35189  0.98 
1 1 1    3    4   13 f  259.704   5.7951  463.759   18.887  237.400  486.477   23.274  419.947   32.321  269.279   6.4438  250.130   9.6337 19.14818 11.59015  0.94 
1 1 1    3    4   14 f  561.274   6.4517  2113.60   48.070   68.000  2123.95   73.529  2105.88   63.525  562.433   9.7468  560.116   8.4555 2.316772 12.90336  0.99 
1 1 1    3    4   15 o  534.932   5.8372  1921.11   41.881  121.700  1898.99   59.069  1943.47   59.388  531.834   8.2806  538.031   8.2294 -6.196777 11.67437  0.97 
1 1 1    3    4   16 o  282.872   5.0945  537.472   19.125  123.600  539.204   25.297  535.162   29.218  283.425   6.6543  282.319   7.7159 1.106873 10.18898  0.95 
1 1 1    3    4   17 o  408.262   5.2132  1119.23   28.547  172.100  1120.84   40.387  1117.62   40.357  408.555   7.3700  407.968   7.3750 0.5870361 10.42632  0.97 
1 1 1    3    4   18 o  138.320   4.4029  128.448   8.1661   98.500  124.602   11.534  132.314   11.563  136.241   6.3118  140.398   6.1403 -4.156693 8.805777  0.64 
1 1 1    3    4   19 o  441.736   5.3779  1310.66   31.864  155.800  1301.52   44.996  1319.87   45.128  440.188   7.6210  443.284   7.5900 -3.095337 10.75589  0.94 
1 1 1    3    4   20 o  203.923   4.5157  279.175   12.350  237.600  283.549   17.501  274.835   17.431  205.515   6.3489  202.330   6.4231 3.185120 9.031352  0.62 
1 1 1    3    4   21 o  120.439   4.4610   97.519   7.1885  291.800   89.491   10.156  105.577   10.176  115.461   6.5582  125.418   6.0490 -9.957108 8.921920  0.91 
1 1 1    3    4   22 o  106.316   4.5150   75.872   6.4384   46.300   75.671   9.1097   76.074   9.1010  106.175   6.3967  106.457   6.3736 -0.2826843 9.030015  0.62 
1 1 1    3    4   23 o  391.773   5.1699  1030.30   27.166   67.300  1016.82   38.340  1043.89   38.497  389.198   7.3444  394.348   7.2781 -5.150208 10.33981  0.98 
1 1 1    3    4   24 o  966.962   11.058  6324.50  140.663   70.900  6454.78  182.982  6136.29  219.932  979.574   13.927  954.349   17.181 25.22424 22.11667  0.99 
1 1 1    3    4   25 o  358.947   5.0480  864.763   24.303  140.200  872.563   34.429  857.017   34.311  360.561   7.1191  357.333   7.1587 3.227936 10.09597  0.93 
1 1 1    3    4   26 o  345.624   6.5022  805.481   29.496   98.300  785.747   46.510  818.757   38.149  342.020   10.138  349.228   8.1442 -7.207855 13.00440  0.96 
1 1 1    3    4   27 o  956.244   9.1282  6147.69  115.878   94.700  6147.53  176.987  6147.82  153.305  956.063   13.802  956.424   11.950 -0.3619385 18.25640  0.99 
1 1 1    3    4   28 o  535.035   5.8934  1922.01   42.293  102.600  1935.58   59.907  1908.53   59.716  536.918   8.3185  533.152   8.3505 3.766418 11.78681  0.97 
1 1 1    3    4   29 o  266.576   5.1540  474.923   18.256  340.400  462.135   24.076  492.223   28.003  262.389   6.8410  270.763   7.7107 -8.374512 10.30796  0.64 
1 1 1    3    4   30 o  457.123   5.5264  1403.08   33.883  193.400  1389.07   47.855  1417.15   47.982  454.834   7.8442  459.412   7.7866 -4.577972 11.05272  0.95 
1 1 1    3    4   31 f  371.793   5.1724  928.087   25.793  317.500  938.979   36.563  917.298   36.392  373.966   7.2893  369.621   7.3404 4.345673 10.34482  0.96 
1 1 1    3    4   32 o  130.455   4.8592  114.278   8.5022   96.000  115.627   12.031  112.931   12.017  131.225   6.8355  129.684   6.9082 1.540710 9.718441  0.68 
1 1 1    3    4   33 o  492.714   5.7410  1630.58   37.929  121.900  1689.14   54.060  1573.81   53.229  501.433   8.0378  483.995   8.1993 17.43771 11.48194  0.97 
1 1 1    3    4   34 o  415.787   5.7960  1160.47   31.987  292.300  1151.30   42.213  1172.84   49.018  413.926   7.6032  417.647   8.7502 -3.721100 11.59202  0.96 
1 1 1    3    4   35 o  152.944   6.9197  167.662   12.967   90.100  187.702   16.033  129.758   22.050  167.142   7.1516  138.746   11.848 28.39583 13.83931  0.92 
1 1 1    3    4   36 o  289.412   5.3278  562.089   20.462  106.700  556.027   26.970  570.311   31.409  287.628   6.9908  291.197   8.0417 -3.569336 10.65550  0.90 
1 1 1    3    4   37 o  206.835   6.1818  288.439   16.800  ?   289.962   21.711  286.167   26.521  207.601   7.7969  206.070   9.5952 1.531693 12.36364     ? 
1 1 1    3    4   38 o  271.124   4.9155  494.551   17.872  ?   505.831   25.302  483.319   25.249  274.218   6.8792  268.029   7.0231 6.188721 9.830985     ? 
1 1 1    3    4   39 o  281.890   8.4079  555.411   27.159  ?   505.391   53.947  572.392   31.433  272.329   14.769  291.450   8.0406 -19.12109 16.81577     ? 
1 1 1    3    4   40 o  244.938   4.8636  404.158   15.974  ?   391.927   22.523  416.538   22.660  241.196   6.9620  248.680   6.7934 -7.484589 9.727253     ? 
1 1 1    3    4   41 o   40.905   8.3048   11.018   4.8929  ?    7.2567   6.4570   16.091   7.4986   34.111   11.701   47.699   11.788 -13.58733 16.60955     ? 
1 1 1    3    4   42 o   88.302   5.4606   52.661   6.4574  ?    56.743   9.2411   48.766   9.0270   91.661   7.5164   84.942   7.9232 6.719788 10.92121     ? 
1 1 1    3    4   43 o  146.108   4.8999  144.239   9.5987  ?   141.023   13.659  147.378   13.492  144.480   7.0483  147.736   6.8087 -3.255707 9.799857     ? 
1 1 1    3    4   44 o  118.150   5.0747   94.427   8.0409  ?    95.831   11.494   93.082   11.253  119.006   7.2007  117.294   7.1527 1.712013 10.14945     ? 
1 1 1    3    4   45 o   79.074   5.7674   42.700   6.0895  ?    39.117   8.7576   46.054   8.4731   75.785   8.6154   82.362   7.6700 -6.576660 11.53490     ? 
1 1 1    3    4   46 o  100.196   5.4003   68.788   7.1943  ?    59.273   10.274   77.942   10.077   93.237   8.2157  107.156   7.0111 -13.91915 10.80063     ? 
1 1 1    3    4   47 o   81.019   6.0739   44.009   6.5336  ?    51.884   10.138   38.416   8.5445   87.078   8.6803   74.960   8.4983 12.11801 12.14783     ? 
1 1 1    3    4   48 o   73.327   6.4747   36.579   6.3051  ?    39.886   9.7676   34.218   8.2555   76.049   9.5757   70.605   8.7173 5.443787 12.94934     ? 
1 1 1    3    4   49 o   30.764   8.2949   3.2896   5.2356  ?    9.3109   7.2961  -3.1022   7.5173   37.117   12.440   24.411   10.976 12.70656 16.58981     ? 
1 1 1    3    4   50 o   23.457   7.3101  -1.3898   4.4814  ?   -0.4122   6.5128  -2.2689   6.1761   24.586   10.665   22.328   10.001 2.258583 14.62026     ? 
1 1 1    3    4   51 o   36.387   9.3298   6.8212   5.3812  ?    13.602   10.403   4.3439   6.2879   43.544   14.853   29.231   11.295 14.31245 18.65955     ? 
1 1 1    3    4   52 o   37.314   9.1499   9.7011   5.5675  ?    9.3423   7.4869   10.145   8.3273   36.566   12.596   38.062   13.275 -1.496227 18.29988     ? 
1 1 1    3    4   53 o   71.045   6.7159   35.605   6.3467  ?    41.861   9.2003   29.925   8.7666   77.217   8.8831   64.873   10.075 12.34393 13.43181     ? 
1 1 1    3    4   54 o   68.559   7.2699   34.100   6.2934  ?    46.809   9.3605   23.615   8.5018   81.372   8.5763   55.746   11.741 25.62599 14.53988     ? 
1 1 1    3    4   55 o   16.343   5.5595  -9.0753   3.8612  ?  -19.7542   6.4441  -3.0941   4.8228   14.277   7.1995   18.409   8.4734 -4.131954 11.11893     ? 
1 1 1    3    4   56 o   28.586   8.1506   3.3433   4.9250  ?    7.5255   7.4129   0.0386   6.5895   32.963   12.376   24.208   10.610 8.755289 16.30128     ? 
1 1 1    3    4   57 o   46.536   8.7511   17.985   5.5580  ?    17.730   7.8745   18.238   7.8461   46.157   12.438   46.914   12.313 -0.7563705 17.50220     ? 
1 1 1    3    4   58 o   25.958   7.5162   0.7751   4.7388  ?   -6.6052   6.7227   8.0638   6.6808   19.462   9.2800   32.453   11.826 -12.99102 15.03247     ? 
1 1 1    3    5    0 o  213.640   7.6888  304.733   20.680   90.000  320.094   36.076  297.217   25.237  217.361   12.468  209.919   9.0009 -0.000000 0.000000  0.95 
1 1 1    3    5    1 o  1611.21   15.903 17404.41  323.696   75.600 17305.29  395.536 17605.41  563.256  1604.97   18.374  1617.45   25.963 -12.47119 31.80653  0.99 
1 1 1    3    5    2 o  1020.83   10.188  6995.86  139.502  312.300  7052.47  197.883  6939.92  196.694  1024.94   14.394  1016.72   14.423 8.213379 20.37699  0.98 
1 1 1    3    5    3 o  603.394   7.1407  2442.82   57.790   90.900  2472.64   81.976  2413.37   81.480  607.056   10.068  599.733   10.129 7.322205 14.28141  0.97 
1 1 1    3    5    4 o  1176.14   9.8869  9285.08  155.970   98.700  9236.66  220.133  9333.90  221.020  1173.06   13.991  1179.22   13.974 -6.160156 19.77387  0.99 
1 1 1    3    5    5 o  1065.89   9.1322  7624.76  130.561   45.400  7597.41  184.396  7652.26  184.886  1063.97   12.921  1067.81   12.909 -3.834717 18.26443  0.99 
1 1 1    3    5    6 o  1650.39   13.281 18293.80  293.998  174.800 18382.21  416.623 18206.11  414.933  1654.37   18.775  1646.42   18.789 7.945190 26.56224  0.99 
1 1 1    3    5    7 f  1305.59   13.232 11442.17  218.437  149.700 11428.58  267.448 11469.41  378.573  1304.75   15.282  1306.42   21.604 -1.667603 26.46313  0.99 
1 1 1    3    5    8 o  503.562   6.9589  1716.72   44.301   91.100  1748.46   54.504  1654.94   76.048  510.522   7.9596  496.602   11.417 13.92001 13.91781  0.97 
1 1 1    3    5    9 o  170.185   4.6973  193.385   10.633  325.000  187.684   14.059  201.001   16.251  167.271   6.2664  173.099   6.9994 -5.827805 9.394661  0.17 
1 1 1    3    5   10 o  711.223   7.3695  3391.79   69.581   15.500  3413.93  106.458  3375.28   91.935  713.215   11.128  709.230   9.6643 3.984741 14.73910  0.96 
1 1 1    3    5   11 o  507.591   8.8068  1687.14   48.065  120.700  1801.73  108.892  1659.41   53.565  517.868   15.677  497.314   8.0303 20.55478 17.61368  0.97 
1 1 1    3    5   12 o  737.235   7.0195  3648.13   69.411  116.300  3680.54   98.450  3616.09   97.876  740.492   9.9122  733.978   9.9419 6.513611 14.03899  0.96 
1 1 1    3    5   13 o  164.466   4.7425  181.704   10.348  203.600  182.920   13.689  180.081   15.808  165.115   6.1809  163.816   7.1945 1.299011 9.484956  0.90 
1 1 1    3    5   14 o  560.241   6.4502  2104.96   47.968  264.700  2125.63   73.470  2089.60   63.328  562.587   9.7364  557.896   8.4629 4.691406 12.90032  0.96 
1 1 1    3    5   15 o  741.969   7.0392  3698.83   70.054  197.000  3696.45   99.049  3701.22   99.094  741.729   9.9559  742.208   9.9540 -0.4788818 14.07839  0.97 
1 1 1    3    5   16 o  371.229   5.4545  924.807   26.882  269.200  920.945   35.532  929.976   41.109  370.358   7.1528  372.101   8.2366 -1.742401 10.90893  0.91 
1 1 1    3    5   17 o  596.434   6.1834  2390.03   49.467  101.600  2398.18   70.028  2381.91   69.886  597.450   8.7387  595.418   8.7507 2.032166 12.36687  0.95 
1 1 1    3    5   18 o  221.927   4.5502  330.655   13.544  328.700  326.618   19.138  334.705   19.170  220.569   6.4690  223.286   6.4007 -2.716446 9.100357  0.32 
1 1 1    3    5   19 o  391.782   5.1549  1030.89   27.088   47.500  1040.57   38.374  1021.27   38.243  393.617   7.2684  389.946   7.3118 3.670746 10.30975  0.96 
1 1 1    3    5   20 o  333.627   4.9244  747.293   22.036   73.600  752.972   31.222  741.656   31.106  334.890   6.9508  332.363   6.9775 2.527374 9.848800  0.82 
1 1 1    3    5   21 o  252.624   4.6566  428.431   15.777  187.000  437.367   22.370  419.588   22.254  255.247   6.5340  250.001   6.6364 5.245575 9.313173  0.66 
1 1 1    3    5   22 o  204.536   4.5399  280.801   12.454   22.100  277.349   17.607  284.258   17.619  203.277   6.4574  205.795   6.3830 -2.517960 9.079745  0.93 
1 1 1    3    5   23 o  438.135   5.8117  1288.56   33.819  161.500  1287.07   44.790  1290.55   51.581  437.873   7.6262  438.398   8.7719 -0.5255737 11.62347  0.97 
1 1 1    3    5   24 o  306.984   5.6032  632.653   23.064   56.100  653.578   32.732  612.019   32.504  312.029   7.8209  301.938   8.0259 10.09109 11.20631  0.82 
1 1 1    3    5   25 o  449.969   5.8966  1362.35   35.215  311.700  1338.04   53.586  1380.82   46.720  446.391   8.9498  453.547   7.6799 -7.155914 11.79323  0.91 
1 1 1    3    5   26 o  387.408   6.0087  1007.22   31.206  162.500  1054.64   44.594  961.712   43.684  396.345   8.3883  378.470   8.6054 17.87488 12.01732  0.96 
1 1 1    3    5   27 o  473.593   6.4451  1505.95   40.933  121.600  1547.12   58.197  1465.65   57.585  480.002   9.0392  467.183   9.1896 12.81921 12.89018  0.97 
1 1 1    3    5   28 o  220.497   5.0440  326.797   14.758  252.600  329.442   19.536  323.282   22.522  221.553   6.5740  219.442   7.6519 2.110840 10.08801  0.54 
1 1 1    3    5   29 o  378.388   5.5924  961.757   28.090  300.800  964.009   37.177  958.761   42.882  378.938   7.3145  377.839   8.4615 1.099030 11.18476  0.40 
1 1 1    3    5   30 o  228.226   5.1158  350.683   15.483  223.100  356.595   20.510  342.849   23.608  230.488   6.6342  225.964   7.7893 4.523849 10.23162  0.92 
1 1 1    3    5   31 o  392.515   5.2480  1034.53   27.629   75.800  1048.22   39.191  1021.00   38.956  395.099   7.3952  389.931   7.4483 5.167480 10.49605  0.96 
1 1 1    3    5   32 o  314.080   4.9701  662.431   20.936   67.500  652.634   29.560  672.293   29.657  311.747   7.0692  316.412   6.9880 -4.665070 9.940150  0.90 
1 1 1    3    5   33 o  315.804   4.9803  669.819   21.096  261.800  672.672   29.844  666.969   29.824  316.478   7.0306  315.131   7.0558 1.346252 9.960616  0.95 
1 1 1    3    5   34 o  242.281   4.8186  394.283   15.658  315.700  401.216   22.197  387.416   22.091  244.403   6.7711  240.159   6.8578 4.244675 9.637280  0.90 
1 1 1    3    5   35 o  432.282   5.4535  1256.13   31.615   43.700  1226.41   44.522  1286.37   44.902  427.116   7.7715  437.449   7.6527 -10.33279 10.90692  0.96 
1 1 1    3    5   36 o  327.251   5.4293  718.753   23.618  146.800  710.052   31.285  730.284   36.014  325.007   7.1766  329.495   8.1490 -4.487030 10.85859  0.94 
1 1 1    3    5   37 o  184.621   5.5615  229.399   13.772  ?   228.623   19.454  230.179   19.500  184.308   7.8693  184.935   7.8611 -0.6271515 11.12304     ? 
1 1 1    3    5   38 o  302.236   5.7663  615.348   23.375  ?   622.331   33.053  608.360   33.061  303.960   8.1071  300.513   8.2022 3.446594 11.53259     ? 
1 1 1    3    5   39 o  235.688   5.9072  368.787   17.634  ?   392.055   30.872  357.520   21.484  240.923   9.5536  230.453   6.9503 10.46985 11.81432     ? 
1 1 1    3    5   40 o  234.944   4.8616  371.841   15.314  ?   386.100   21.784  357.908   21.533  239.411   6.7837  230.477   6.9657 8.933746 9.723104     ? 
1 1 1    3    5   41 o   96.311   6.0966   62.740   7.8687  ?    59.343   11.062   66.218   11.195   93.655   8.8060   98.967   8.4337 -5.311974 12.19318     ? 
1 1 1    3    5   42 o  181.932   5.2065  223.538   12.569  ?   223.427   19.225  223.621   16.611  181.801   7.8842  182.064   6.8024 -0.2631683 10.41308     ? 
1 1 1    3    5   43 o  104.810   5.6072   73.946   7.7959  ?    77.299   12.058   71.537   10.219  106.776   8.4192  102.845   7.4080 3.930351 11.21439     ? 
1 1 1    3    5   44 o   42.010   7.7852   12.606   4.5649  ?    8.5798   6.5772   16.347   6.3407   35.969   11.802   48.050   10.156 -12.08092 15.57039     ? 
1 1 1    3    5   45 o  103.816   5.2648   73.343   7.3076  ?    67.330   10.408   79.190   10.263   99.549   7.7946  108.083   7.0792 -8.534203 10.52950     ? 
1 1 1    3    5   46 o  140.264   4.9821  133.667   9.3690  ?   130.080   13.311  137.189   13.190  138.366   7.1721  142.162   6.9171 -3.795151 9.964205     ? 
1 1 1    3    5   47 o   80.921   5.7170   44.730   6.1962  ?    47.890   8.8296   41.664   8.6974   83.778   7.8575   78.064   8.3064 5.714371 11.43404     ? 
1 1 1    3    5   48 o  101.935   6.0954   71.278   8.3286  ?    69.076   11.851   73.426   11.707  100.330   8.8065  103.540   8.4298 -3.209328 12.19081     ? 
1 1 1    3    5   49 o   41.267   7.8640   12.318   4.9951  ?    19.490   6.7864   3.8386   7.3789   52.157   10.065   30.378   12.085 21.77911 15.72801     ? 
1 1 1    3    5   50 o  101.143   6.4203   71.183   8.6988  ?    74.444   12.225   67.839   12.381  103.601   8.7973   98.685   9.3536 4.915756 12.84062     ? 
1 1 1    3    5   51 o  131.233   6.5076  120.139   10.673  ?   121.759   18.877  119.378   12.940  130.871   10.754  131.595   7.3309 -0.7242279 13.01513     ? 
1 1 1    3    5   52 o   84.208   6.1894   49.681   6.9778  ?    53.920   10.031   45.707   9.7127   87.782   8.5198   80.635   8.9804 7.147285 12.37874     ? 
1 1 1    3    5   53 o   24.631   7.7484  -1.5504   5.0580  ?   -1.4747   6.5355  -1.6634   7.9872   23.445   10.408   25.818   11.482 -2.373732 15.49672     ? 
1 1 1    3    5   54 o   62.613   8.0303   29.203   6.5284  ?    35.884   9.4429   23.086   9.0357   70.588   9.9735   54.637   12.589 15.95178 16.06068     ? 
1 1 1    3    5   55 o   21.410   6.9668  -7.8020   4.7108  ?    1.8542   7.4993 -14.0961   6.0545   27.574   11.691   15.246   7.5813 12.32819 13.93369     ? 
1 1 1    3    5   56 o   41.649   9.0525   13.771   5.5786  ?    17.266   8.3656   10.972   7.4862   45.878   13.001   37.419   12.601 8.459034 18.10505     ? 
1 1 1    3    5   57 o   41.330   8.0431   13.155   5.3506  ?    23.528   7.7314   3.6195   7.4125   54.449   10.965   28.210   11.770 26.23979 16.08630     ? 
1 1 1    3    5   58 o   29.743   8.4618   5.6312   5.2361  ?    3.6104   7.8214   7.2725   7.0486   28.142   11.936   31.343   11.998 -3.200653 16.92364     ? 
1 1 1    3    6    0 o  999.889   12.296  6715.16  164.795   90.000  6664.19  232.368  6766.73  233.748  996.067   17.405  1003.71   17.374 -0.000000 0.000000  1.00 
1 1 1    3    6    1 o  863.192   9.5249  5003.43  104.006  199.000  5008.69  127.461  4992.96  179.917  863.981   10.999  862.403   15.554 1.577637 19.04989  0.98 
1 1 1    3    6    2 o  1436.24   13.550 13855.26  261.022  262.800 13857.34  369.197 13853.18  369.085  1436.35   19.163  1436.13   19.161 0.2155762 27.09918  0.99 
1 1 1    3    6    3 o  1372.64   13.023 12653.70  239.762  296.100 12693.14  339.467 12614.45  338.683  1374.77   18.410  1370.50   18.424 4.269653 26.04544  0.99 
1 1 1    3    6    4 o  632.668   6.3528  2685.26   53.909  105.700  2705.72   76.412  2664.99   76.067  635.068   8.9705  630.269   8.9980 4.799255 12.70563  0.98 
1 1 1    3    6    5 o  943.661   8.9795  5979.83  112.517  108.300  6001.35  149.092  5951.36  171.496  945.682   11.754  941.640   13.578 4.042358 17.95900  0.98 
1 1 1    3    6    6 o  432.949   6.4798  1261.09   35.501  163.200  1268.22   43.573  1247.01   61.229  434.804   7.4713  431.095   10.589 3.708710 12.95958  0.98 
1 1 1    3    6    7 o  1929.78   16.556 24951.74  423.529  214.800 24450.43  555.384 25648.41  654.719  1907.08   21.712  1952.47   25.000 -45.39063 33.11234  1.00 
1 1 1    3    6    8 o  1842.71   15.903 22869.33  389.212  135.600 23074.53  516.820 22600.46  591.581  1852.65   20.798  1832.77   24.065 19.88000 31.80670  0.99 
1 1 1    3    6    9 o  616.043   6.7484  2536.75   55.179  111.600  2613.29   84.929  2480.85   72.586  624.029   10.147  608.057   8.8998 15.97217 13.49676  0.95 
1 1 1    3    6   10 o  1143.79   11.840  8769.59  171.137  300.400  8859.49  297.489  8725.12  209.223  1147.76   19.324  1139.81   13.685 7.944458 23.67911  0.99 
1 1 1    3    6   11 o  543.058   7.1764  1975.45   49.259  335.200  1992.29   85.574  1967.10   60.240  544.701   11.713  541.415   8.2953 3.285645 14.35272  0.85 
1 1 1    3    6   12 o  999.359   8.7015  6709.78  116.639  298.000  6699.64  164.901  6719.92  165.003  998.603   12.311  1000.11   12.300 -1.511841 17.40309  0.97 
1 1 1    3    6   13 o  330.142   5.9262  727.252   24.805  139.600  718.220   30.369  745.356   42.995  327.135   6.9212  333.148   9.6218 -6.012787 11.85250  0.97 
1 1 1    3    6   14 o  301.699   5.1762  610.605   20.725  358.300  613.978   31.737  608.098   27.366  302.404   7.8246  300.994   6.7785 1.409821 10.35237  0.84 
1 1 1    3    6   15 o  247.346   4.5943  410.675   15.242  306.400  412.586   21.587  408.775   21.525  247.920   6.4916  246.772   6.5031 1.147903 9.188653  0.93 
1 1 1    3    6   16 o  315.070   5.8671  661.487   23.433  337.600  650.774   28.660  683.091   40.700  311.333   6.8631  318.806   9.5180 -7.472748 11.73430  0.97 
1 1 1    3    6   17 o  251.805   4.6172  425.668   15.592   6.6000  435.365   22.115  416.082   21.988  254.658   6.4743  248.951   6.5847 5.707916 9.234490  0.91 
1 1 1    3    6   18 o  593.133   6.1704  2364.31   49.089   31.000  2383.48   69.584  2345.32   69.262  595.529   8.7113  590.738   8.7413 4.790955 12.34087  0.98 
1 1 1    3    6   19 o  308.015   4.8150  636.976   19.892   43.800  644.290   28.185  629.718   28.079  309.778   6.7833  306.253   6.8356 3.525818 9.630077  0.90 
1 1 1    3    6   20 o  472.702   5.9972  1502.11   37.631  162.900  1508.94   49.828  1493.05   57.410  474.009   7.8372  471.395   9.0798 2.613892 11.99434  0.97 
1 1 1    3    6   21 f  232.616   4.9885  364.205   15.389  301.300  369.700   20.379  356.913   23.474  234.682   6.4742  230.549   7.5911 4.133453 9.977013  0.94 
1 1 1    3    6   22 o  249.846   5.0295  418.554   16.682   86.700  415.883   22.035  422.140   25.534  248.929   6.5996  250.764   7.5914 -1.835297 10.05903  0.93 
1 1 1    3    6   23 o  536.749   6.3508  1935.33   45.262  261.000  1940.02   59.951  1929.12   69.024  537.553   8.3148  535.945   9.6018 1.607422 12.70162  0.92 
1 1 1    3    6   24 o  578.234   7.0630  2245.54   54.772  301.900  2192.19   77.008  2300.16   77.918  571.279   10.050  585.188   9.9269 -13.90997 14.12605  0.96 
1 1 1    3    6   25 o  423.665   5.7442  1202.14   32.315   61.100  1224.71   49.531  1185.41   42.639  427.091   8.6463  420.238   7.5646 6.852600 11.48832  0.96 
1 1 1    3    6   26 o  165.661   5.2967  184.441   11.753  340.000  174.595   16.715  194.069   16.528  161.278   7.7268  170.044   7.2468 -8.765732 10.59335  0.72 
1 1 1    3    6   27 o  384.809   5.5875  992.878   28.542   35.700  1002.53   43.707  985.704   37.688  386.410   8.4330  383.208   7.3324 3.201294 11.17495  0.94 
1 1 1    3    6   28 o  332.006   4.9871  739.924   22.209  100.600  740.979   31.448  738.874   31.368  332.242   7.0568  331.770   7.0489 0.4720764 9.974258  0.94 
1 1 1    3    6   29 o  617.452   6.8777  2564.56   56.371  306.700  2582.92   74.697  2540.28   85.918  620.106   8.9807  614.799   10.419 5.306458 13.75531  0.97 
1 1 1    3    6   30 o  334.967   6.6263  754.002   29.759  227.600  727.658   42.011  780.535   42.162  329.084   9.5177  340.851   9.2221 -11.76678 13.25268  0.71 
1 1 1    3    6   31 o  181.461   4.7070  221.043   11.454   5.7000  228.361   16.307  213.919   16.091  184.427   6.5921  178.496   6.7208 5.930832 9.414083  0.83 
1 1 1    3    6   32 o  467.011   5.6074  1464.83   35.120   86.100  1497.39   49.983  1433.08   49.358  472.139   7.8927  461.883   7.9671 10.25659 11.21472  0.96 
1 1 1    3    6   33 f  140.070   4.8690  131.856   9.1420  293.900  127.207   12.977  136.435   12.881  137.613   7.0305  142.527   6.7380 -4.913345 9.738054  0.77 
1 1 1    3    6   34 o  249.076   5.1957  415.253   17.193  116.800  427.958   26.362  405.850   22.680  252.350   7.7885  245.801   6.8790 6.548553 10.39138  0.93 
1 1 1    3    6   35 o  254.207   5.2513  436.638   17.689  209.500  419.093   26.903  449.999   23.477  249.634   8.0347  258.779   6.7638 -9.145706 10.50267  0.82 
1 1 1    3    6   36 o  206.016   6.1111  284.124   16.548  ?   293.262   26.345  278.170   21.266  208.669   9.4126  203.364   7.7964 5.304810 12.22210     ? 
1 1 1    3    6   37 o  144.662   5.2952  140.839   10.212  ?   140.923   13.707  140.734   15.308  144.738   7.0605  144.586   7.8934 0.1517487 10.59039     ? 
1 1 1    3    6   38 o  142.314   5.7221  136.848   10.883  ?   148.976   15.311  124.461   15.474  148.738   7.6744  135.889   8.4895 12.84947 11.44413     ? 
1 1 1    3    6   39 o  270.256   5.3233  490.165   19.092  ?   506.146   29.413  478.530   25.098  273.961   8.0043  266.552   7.0199 7.408783 10.64652     ? 
1 1 1    3    6   40 o  142.665   5.2851  136.507   10.017  ?   142.545   15.399  132.079   13.188  145.338   7.8994  139.992   7.0235 5.346634 10.57025     ? 
1 1 1    3    6   41 o  192.590   5.2494  251.793   13.384  ?   259.880   17.730  241.080   20.406  196.317   6.7332  188.862   8.0553 7.454895 10.49878     ? 
1 1 1    3    6   42 o  237.196   4.8813  379.805   15.519  ?   398.689   22.051  361.274   21.844  243.069   6.7635  231.323   7.0402 11.74583 9.762679     ? 
1 1 1    3    6   43 o  145.620   4.9446  143.330   9.6559  ?   147.107   13.698  139.600   13.614  147.538   6.9218  143.702   7.0631 3.836487 9.889273     ? 
1 1 1    3    6   44 o  136.093   4.9828  125.382   9.0903  ?   131.403   12.968  119.567   12.746  139.324   6.9396  132.863   7.1522 6.461121 9.965543     ? 
1 1 1    3    6   45 o  114.685   5.2037   89.280   8.0041  ?    90.633   11.347   87.941   11.292  115.556   7.3208  113.813   7.3973 1.743675 10.40736     ? 
1 1 1    3    6   46 o   40.893   8.1482   11.915   4.6574  ?    12.291   6.7417   11.570   6.4416   41.482   11.642   40.303   11.404 1.178967 16.29630     ? 
1 1 1    3    6   47 o   57.540   7.1642   23.869   5.2571  ?    16.447   7.4726   31.142   7.3972   47.619   11.767   67.461   8.1751 -19.84142 14.32839     ? 
1 1 1    3    6   48 o   40.358   8.6011   11.561   5.0381  ?    11.385   7.3151   11.721   6.9488   40.169   12.365   40.547   11.959 -0.3782234 17.20227     ? 
1 1 1    3    6   49 o   51.909   8.1080   19.501   5.4780  ?    17.709   7.3698   21.714   8.1887   49.243   11.385   54.576   11.547 -5.332657 16.21600     ? 
1 1 1    3    6   50 o   74.680   7.2543   39.245   7.2420  ?    42.467   10.189   35.956   10.296   77.949   9.7450   71.412   10.749 6.536697 14.50856     ? 
1 1 1    3    6   51 o   59.025   9.3299   27.020   6.7264  ?    23.461   12.675   28.415   7.9362   54.470   16.174   63.581   9.3059 -9.110970 18.65990     ? 
1 1 1    3    6   52 o   36.935   8.6757   9.7132   5.0055  ?    10.018   7.4295   9.4598   6.7736   37.477   12.553   36.393   11.979 1.083046 17.35140     ? 
1 1 1    3    6   53 o  114.603   6.0317   89.683   9.1223  ?    77.262   11.696  108.975   14.576  104.909   8.3118  124.297   8.7431 -19.38875 12.06346     ? 
1 1 1    3    6   54 o   15.855   5.5277 -12.9178   4.2749  ?  -18.3189   6.3146  -8.3481   5.8083   14.448   7.2653   17.262   8.3330 -2.813748 11.05547     ? 
1 1 1    3    6   55 o   24.996   7.7291  -0.9364   4.8809  ?    3.3548   7.7814  -3.7200   6.2672   29.140   12.100   20.852   9.6201 8.287697 15.45826     ? 
1 1 1    3    6   56 o   30.243   8.4499   5.2182   5.0479  ?    6.9164   7.6201   3.8902   6.7386   32.345   12.452   28.141   11.426 4.204226 16.89970     ? 
1 1 1    3    6   57 o   28.125   8.2101   3.7530   5.0116  ?    5.0895   7.4596   2.6535   6.7660   29.730   12.039   26.520   11.166 3.209801 16.42011     ? 
1 1 1    3    6   58 o   29.826   8.2477   5.6257   5.1715  ?    0.0689   7.6569   10.287   7.0128   24.817   11.124   34.836   12.180 -10.01870 16.49541     ? 
1 1 1    3    7    0 o  533.906   8.2122  1915.02   58.747  270.000  1910.39   83.002  1919.66   83.158  533.259   11.617  534.553   11.611 -0.000000 0.000000  0.97 
1 1 1    3    7    1 o  327.901   5.7120  721.963   22.707   43.200  722.866   26.883  719.714   42.417  328.280   6.1054  327.521   9.6556 0.7586060 11.42392  0.86 
1 1 1    3    7    2 o  766.404   8.7970  3956.46   85.327  185.400  3985.93  104.789  3898.46  146.992  770.749   10.136  762.058   14.381 8.690491 17.59407  0.98 
1 1 1    3    7    3 o  209.433   5.1500  294.223   14.466  181.700  298.022   20.532  290.478   20.386  210.776   7.2624  208.091   7.3039 2.685196 10.29998  0.69 
1 1 1    3    7    4 o  813.802   9.1123  4430.76   93.773  311.700  4402.06  114.665  4488.71  162.939  809.949   10.555  817.655   14.857 -7.705688 18.22456  0.99 
1 1 1    3    7    5 o  1262.25   12.881 10713.38  205.659  259.200 10731.99  252.084 10676.34  355.638  1264.26   14.866  1260.24   21.039 4.026123 25.76122  0.98 
1 1 1    3    7    6 o  392.120   5.5205  1028.13   28.748  179.900  1008.18   37.901  1055.16   44.112  387.664   7.2891  396.575   8.2929 -8.911377 11.04100  0.87 
1 1 1    3    7    7 o  1083.56   9.9981  7883.62  143.825  131.500  7885.89  219.658  7881.92  190.288  1083.59   15.113  1083.52   13.093 0.7934570E-01 19.99612  0.99 
1 1 1    3    7    8 o  1237.93   11.164 10292.72  183.467   46.800 10316.49  280.417 10274.93  242.596  1239.02   16.873  1236.84   14.623 2.187500 22.32822  0.99 
1 1 1    3    7    9 o  487.771   6.0251  1598.65   39.006  131.000  1582.05   59.476  1611.19   51.669  485.523   9.1329  490.019   7.8612 -4.495514 12.05025  0.94 
1 1 1    3    7   10 o  224.670   5.5161  338.072   15.660  149.400  340.674   27.214  336.783   19.149  225.293   9.0059  224.047   6.3719 1.245285 11.03211  0.73 
1 1 1    3    7   11 o   79.437   4.3841   42.335   4.6695  175.300   43.921   6.6448   40.788   6.5633   80.907   6.1231   77.967   6.2760 2.940002 8.768172  0.93 
1 1 1    3    7   12 o  786.176   7.9078  4148.89   82.517  253.300  4123.35  108.943  4183.25  126.384  783.450   10.367  788.902   11.944 -5.452576 15.81570  0.98 
1 1 1    3    7   13 o  142.333   5.4295  137.451   9.7129  150.700  140.244   11.889  131.847   16.842  144.558   6.1319  140.108   8.9619 4.450104 10.85891  0.93 
1 1 1    3    7   14 o  123.572   5.1469  102.620   8.5134  350.600  110.770   12.090   94.605   11.990  128.448   7.0175  118.697   7.5310 9.751495 10.29376  0.81 
1 1 1    3    7   15 o   82.639   5.5539   46.844   5.7662  345.600   48.831   7.0996   42.994   9.8838   85.291   6.2060   79.987   9.2125 5.303360 11.10784  0.85 
1 1 1    3    7   16 o  641.317   6.9681  2768.58   59.319  203.400  2791.94   78.629  2737.74   90.372  644.571   9.0947  638.063   10.560 6.508667 13.93615  0.98 
1 1 1    3    7   17 o  332.608   4.8998  742.897   21.859  245.400  751.404   30.976  734.459   30.850  334.507   6.9039  330.710   6.9548 3.796600 9.799679  0.90 
1 1 1    3    7   18 o   68.624   4.6269   31.609   4.2558  153.700   33.285   6.0733   29.991   5.9653   70.413   6.4306   66.835   6.6543 3.577896 9.253753  0.94 
1 1 1    3    7   19 o  352.729   4.9910  835.341   23.613   99.100  833.067   33.400  837.614   33.388  352.249   7.0693  353.210   7.0474 -0.9612122 9.981997  0.96 
1 1 1    3    7   20 o  403.156   5.2157  1091.37   28.204  223.800  1093.15   39.937  1089.60   39.837  403.484   7.3794  402.828   7.3730 0.6557312 10.43150  0.97 
1 1 1    3    7   21 o   77.915   4.7073   40.959   4.8704   39.800   48.012   6.9300   34.075   6.8463   84.583   6.1084   71.248   7.1641 13.33506 9.414662  0.48 
1 1 1    3    7   22 o  289.479   5.1666  564.153   19.851  147.000  574.771   26.380  550.291   30.143  292.647   6.7206  286.310   7.8492 6.337219 10.33326  0.38 
1 1 1    3    7   23 o  771.314   7.8513  4011.32   80.422  299.200  4102.15  107.168  3894.23  121.676  781.456   10.224  761.172   11.918 20.28363 15.70261  0.98 
1 1 1    3    7   24 o  738.183   9.1817  3695.87   89.153   37.200  3490.34  138.336  3841.88  116.596  720.268   14.319  756.097   11.497 -35.82965 18.36343  0.99 
1 1 1    3    7   25 o  465.286   5.9767  1452.45   36.922  176.400  1446.41   48.817  1460.52   56.441  464.192   7.8406  466.380   9.0226 -2.187469 11.95332  0.98 
1 1 1    3    7   26 o  654.247   7.5702  2875.64   66.431   91.000  2894.03   94.218  2857.46   93.678  656.328   10.703  652.167   10.709 4.161072 15.14041  0.97 
1 1 1    3    7   27 o  689.088   7.3024  3189.44   66.793   3.6000  3198.14  102.144  3182.94   88.284  689.816   11.040  688.360   9.5618 1.455933 14.60489  0.98 
1 1 1    3    7   28 f  231.460   5.0777  359.762   15.587   42.100  358.914   23.887  360.391   20.569  231.206   7.7027  231.715   6.6182 -0.5100555 10.15539  0.83 
1 1 1    3    7   29 o  394.689   6.0601  1046.27   32.082  306.100  1042.74   45.345  1049.80   45.396  394.022   8.5799  395.355   8.5607 -1.332703 12.12025  0.94 
1 1 1    3    7   30 o  499.489   5.7428  1675.68   38.472   36.300  1647.09   54.265  1704.56   54.551  495.203   8.1699  503.776   8.0730 -8.573639 11.48568  0.98 
1 1 1    3    7   31 o  550.774   6.0129  2038.28   44.420  228.800  2048.55   62.932  2028.08   62.708  552.157   8.4974  549.390   8.5097 2.767151 12.02584  0.97 
1 1 1    3    7   32 f  197.230   4.7531  261.206   12.573   24.000  265.340   17.822  257.109   17.741  198.785   6.6841  195.674   6.7595 3.110229 9.506178  0.90 
1 1 1    3    7   33 o  310.308   4.9813  646.872   20.731  165.600  636.833   29.280  656.963   29.357  307.891   7.0902  312.725   6.9988 -4.834839 9.962628  0.81 
1 1 1    3    7   34 o  390.761   17.309  1047.22   90.720  232.800  1057.96  128.333  1036.49  128.262  392.808   24.358  388.715   24.600 4.092468 34.61891  0.93 
1 1 1    3    7   35 o   90.477   5.7447   54.583   6.9413  264.500   49.282   9.3282   61.160   10.390   85.598   8.1247   95.356   8.1238 -9.758720 11.48942  0.40 
1 1 1    3    7   36 o  200.243   5.5038  269.991   14.770  ?   258.316   20.955  281.515   20.820  195.923   7.9742  204.564   7.5880 -8.641556 11.00755     ? 
1 1 1    3    7   37 o  107.501   5.9477   78.095   8.5350  ?    69.285   12.063   86.925   12.077  101.384   8.8710  113.617   7.9250 -12.23314 11.89539     ? 
1 1 1    3    7   38 o  185.616   5.1910  231.066   12.802  ?   225.542   16.890  238.523   19.626  183.065   6.8786  188.168   7.7762 -5.102951 10.38196     ? 
1 1 1    3    7   39 o  100.928   5.7675   67.649   7.7116  ?    75.584   12.105   62.229   10.004  105.801   8.5301   96.056   7.7650 9.745270 11.53504     ? 
1 1 1    3    7   40 o  112.790   5.5728   86.120   8.3318  ?    84.253   12.723   87.522   11.025  111.657   8.4953  113.923   7.2148 -2.266617 11.14556     ? 
1 1 1    3    7   41 o   64.306   7.3469   29.160   5.9747  ?    31.500   7.7479   25.727   9.3843   68.231   8.4659   60.381   12.010 7.850288 14.69377     ? 
1 1 1    3    7   42 o   69.567   6.1171   32.884   5.6678  ?    37.855   8.1032   28.122   7.9306   74.774   8.0794   64.360   9.1869 10.41451 12.23420     ? 
1 1 1    3    7   43 o   74.384   5.8911   37.540   5.8770  ?    38.372   8.3562   36.726   8.2671   75.205   8.2840   73.564   8.3785 1.641098 11.78230     ? 
1 1 1    3    7   44 o   47.353   7.7514   16.152   4.8905  ?    11.767   6.9652   20.415   6.8681   40.874   11.950   53.833   9.8757 -12.95927 15.50286     ? 
1 1 1    3    7   45 o   94.789   5.4264   61.151   6.8867  ?    65.727   9.7860   56.661   9.6931   98.348   7.4185   91.230   7.9214 7.118095 10.85282     ? 
1 1 1    3    7   46 o  105.893   5.3414   76.337   7.5487  ?    86.671   10.849   66.638   10.510  112.920   7.1628   98.866   7.9258 14.05408 10.68289     ? 
1 1 1    3    7   47 o   56.095   7.3036   22.710   5.2509  ?    32.325   7.5426   13.668   7.3144   68.708   8.1844   43.481   12.099 25.22725 14.60716     ? 
1 1 1    3    7   48 o   29.348   8.2131   3.5466   4.7912  ?    4.2896   7.0091   2.8949   6.5643   30.471   11.883   28.225   11.341 2.245724 16.42626     ? 
1 1 1    3    7   49 o  107.160   6.2470   79.518   8.9771  ?    81.620   12.840   77.507   12.556  108.551   8.8188  105.769   8.8504 2.782036 12.49405     ? 
1 1 1    3    7   50 o   55.658   8.1616   22.430   5.8811  ?    18.504   7.8833   27.356   8.8315   49.987   11.925   61.329   11.147 -11.34224 16.32312     ? 
1 1 1    3    7   51 o   34.812   9.1767   7.4630   5.4352  ?    7.2903   9.9107   7.5372   6.4998   36.137   14.120   33.486   11.725 2.651356 18.35344     ? 
1 1 1    3    7   52 o   37.005   8.7428   9.7101   5.0763  ?    9.9067   7.6182   9.5531   6.8079   37.444   12.711   36.566   12.008 0.8783569 17.48566     ? 
1 1 1    3    7   53 o   52.490   9.0022   20.993   6.2274  ?    18.639   8.1955   24.208   9.5793   49.156   12.424   55.824   13.031 -6.668190 18.00442     ? 
1 1 1    3    7   54 o  116.279   5.9321   95.121   9.1699  ?    98.381   14.013   92.680   12.127  117.661   8.8790  114.897   7.8690 2.764748 11.86415     ? 
1 1 1    3    7   55 o   50.852   9.2185   20.591   6.2181  ?    24.230   9.9103   18.229   7.9856   54.119   13.653   47.585   12.390 6.534637 18.43705     ? 
1 1 1    3    7   56 o   24.350   7.6161  -1.4440   4.9441  ?    3.2775   7.6256  -4.8680   6.4939   28.405   11.901   20.295   9.5064 8.109983 15.23212     ? 
1 1 1    3    7   57 o   40.480   8.9610   13.776   5.4418  ?    12.275   7.9472   15.102   7.4670   38.425   12.983   42.535   12.355 -4.109848 17.92199     ? 
1 1 1    3    7   58 o   34.603   8.8513   9.0203   5.5999  ?    16.537   8.5377   3.3448   7.4185   42.162   13.415   27.044   11.551 15.11822 17.70267     ? 
1 1 1    3    8    0 f  177.768   8.9065  215.210   20.990   90.000  215.641   29.497  214.768   29.874  177.972   12.498  177.564   12.692 0.000000 0.000000  0.01 
1 1 1    3    8    1 o  408.600   7.9123  1104.39   32.437   1.4000  1096.38   35.503  1144.86   79.791  404.277   6.5474  412.924   14.407 -8.647186 15.82462  0.81 
1 1 1    3    8    2 o  494.348   8.6038  1627.77   42.567  263.100  1621.51   46.600  1659.31  104.603  491.642   7.0666  497.055   15.690 -5.412842 17.20763  0.97 
1 1 1    3    8    3 f  501.981   6.5008  1690.69   43.768  328.100  1666.88   61.658  1714.88   62.139  498.418   9.2230  505.544   9.1639 -7.126282 13.00151  0.95 
1 1 1    3    8    4 f  372.937   6.0875  922.810   28.780   53.000  902.212   35.150  964.706   50.129  366.721   7.1461  379.153   9.8572 -12.43182 12.17498  0.95 
1 1 1    3    8    5 o  514.765   6.5844  1778.17   45.461  174.400  1796.37   64.373  1760.05   64.210  517.394   9.2759  512.135   9.3474 5.259155 13.16877  0.96 
1 1 1    3    8    6 o  1485.41   13.976 14841.91  278.462  176.600 14872.72  394.084 14811.18  393.528  1486.95   19.759  1483.86   19.772 3.082520 27.95295  0.99 
1 1 1    3    8    7 o  1097.77   12.116  8116.13  174.862  181.200  8033.81  275.393  8171.75  226.343  1092.82   18.788  1102.73   15.303 -9.910278 24.23157  0.99 
1 1 1    3    8    8 o  470.031   5.9355  1485.10   37.030   24.800  1465.66   56.410  1499.82   49.087  467.299   8.9999  472.762   7.7410 -5.463074 11.87103  0.99 
1 1 1    3    8    9 o  448.162   5.8096  1347.36   34.564  291.800  1353.29   52.856  1342.94   45.685  448.996   8.7766  447.327   7.6142 1.668976 11.61916  0.94 
1 1 1    3    8   10 o  685.982   7.2184  3157.94   65.729  226.400  3179.42  100.605  3141.95   86.821  687.942   10.903  684.023   9.4630 3.919678 14.43688  0.97 
1 1 1    3    8   11 o  466.497   5.9282  1464.20   36.712  249.400  1439.90   55.833  1482.72   48.727  463.037   8.9899  469.957   7.7301 -6.920471 11.85630  0.94 
1 1 1    3    8   12 o  446.236   5.8164  1338.15   34.459  290.600  1343.62   45.646  1330.90   52.543  447.341   7.6075  445.130   8.8005 2.210327 11.63282  0.93 
1 1 1    3    8   13 o  709.317   6.8395  3381.37   65.070   23.100  3406.66   92.262  3356.34   91.787  711.957   9.6615  706.676   9.6836 5.281250 13.67904  0.98 
1 1 1    3    8   14 o  711.699   7.4026  3400.27   69.917  318.200  3443.02  107.255  3368.69   92.200  715.453   11.177  707.945   9.7097 7.508240 14.80527  0.99 
1 1 1    3    8   15 o  433.385   5.3317  1261.38   30.993  304.600  1270.79   43.904  1252.03   43.757  434.998   7.5247  431.772   7.5556 3.226257 10.66338  0.90 
1 1 1    3    8   16 o  922.544   8.8832  5736.93  108.795  327.300  5762.60  144.111  5702.91  165.897  925.237   11.612  919.851   13.446 5.386780 17.76642  0.99 
1 1 1    3    8   17 o  379.609   5.1079  967.678   26.007  318.900  960.351   36.730  975.045   36.830  378.167   7.2413  381.052   7.2060 -2.884583 10.21577  0.97 
1 1 1    3    8   18 o  344.119   4.9561  795.032   22.875   66.000  801.776   32.409  788.336   32.293  345.574   6.9919  342.664   7.0262 2.910217 9.912297  0.89 
1 1 1    3    8   19 o  196.348   4.5054  258.790   11.864  116.800  264.856   16.828  252.795   16.729  198.637   6.3159  194.059   6.4269 4.578323 9.010880  0.90 
1 1 1    3    8   20 f  489.250   6.0804  1608.08   39.482   87.100  1603.50   60.327  1611.50   52.217  488.593   9.2054  489.908   7.9465 -1.314911 12.16084  0.95 
1 1 1    3    8   21 o  331.853   5.6853  739.372   25.304  347.300  732.351   35.858  746.337   35.715  330.281   8.0942  333.424   7.9859 -3.143555 11.37061  0.48 
1 1 1    3    8   22 o  749.612   7.6757  3771.99   76.363  193.600  3798.76  116.968  3752.09  100.812  751.832   11.599  747.393   10.056 4.439026 15.35141  0.98 
1 1 1    3    8   23 o  1003.36   11.265  6717.65  148.212  343.200  7061.21  238.534  6501.59  189.157  1023.69   17.372  983.024   14.346 40.66718 22.53011  0.99 
1 1 1    3    8   24 o  420.578   5.8154  1191.53   32.455  124.400  1158.68   49.289  1216.67   43.122  415.410   8.8460  425.746   7.5514 -10.33563 11.63078  0.98 
1 1 1    3    8   25 o  372.538   5.9245  931.552   29.597  147.100  961.242   42.159  902.702   41.559  378.393   8.3067  366.684   8.4498 11.70963 11.84902  0.62 
1 1 1    3    8   26 o  160.619   5.0885  175.739   10.746  229.900  158.069   16.430  188.951   14.207  153.441   7.9829  167.796   6.3123 -14.35466 10.17703  0.72 
1 1 1    3    8   27 o  665.972   7.1603  2979.60   63.291   81.600  2984.68   96.791  2975.81   83.653  666.375   10.829  665.570   9.3706 0.8052979 14.32052  0.98 
1 1 1    3    8   28 o  387.332   5.2035  1007.22   27.034  314.800  1005.18   38.250  1009.27   38.214  386.939   7.3699  387.726   7.3480 -0.7875061 10.40710  0.91 
1 1 1    3    8   29 o  323.939   6.4537  705.375   26.443  234.600  706.130   32.403  703.870   45.749  324.294   7.4495  323.584   10.541 0.7098389 12.90743  0.88 
1 1 1    3    8   30 o  442.736   5.4585  1316.58   32.414   47.200  1303.81   45.773  1329.44   45.908  440.579   7.7457  444.892   7.6933 -4.313660 10.91708  0.92 
1 1 1    3    8   31 o  335.912   5.0500  757.742   22.752  353.000  747.326   32.125  768.222   32.226  333.593   7.1797  338.230   7.1035 -4.636444 10.09991  0.94 
1 1 1    3    8   32 o  497.301   5.7397  1662.14   38.285  332.100  1656.40   54.095  1667.90   54.192  496.439   8.1239  498.162   8.1103 -1.723083 11.47932  0.96 
1 1 1    3    8   33 o  275.441   4.8698  509.612   17.991   62.000  515.493   25.521  503.804   25.365  277.022   6.8685  273.861   6.9052 3.161133 9.739512  0.88 
1 1 1    3    8   34 o  325.392   5.0228  711.629   21.920  306.200  701.045   30.957  722.272   31.043  322.961   7.1464  327.823   7.0600 -4.861755 10.04562  0.95 
1 1 1    3    8   35 o  269.455   5.2169  486.453   18.703  ?   475.076   24.790  501.485   28.495  265.850   6.9521  273.061   7.7801 -7.210602 10.43374     ? 
1 1 1    3    8   36 o  344.837   5.4899  797.496   25.141  ?   820.565   38.592  780.487   33.138  349.074   8.2425  340.600   7.2537 8.473999 10.97977     ? 
1 1 1    3    8   37 o   36.546   8.6650   8.4792   5.0237  ?    9.5002   7.0310   7.4142   7.1807   37.929   12.185   35.163   12.323 2.765751 17.33009     ? 
1 1 1    3    8   38 o  230.962   5.1884  358.268   15.933  ?   351.400   21.093  367.395   24.316  228.454   6.8836  233.470   7.7648 -5.016632 10.37670     ? 
1 1 1    3    8   39 f   19.772   6.4205  -3.8935   3.8467  ?   -6.2415   6.2015  -2.4251   4.9041   19.848   9.2951   19.695   8.8595 0.1531525 12.84091     ? 
1 1 1    3    8   40 o  205.632   5.2093  283.674   14.244  ?   297.984   21.830  273.063   18.797  210.051   7.7483  201.211   6.9649 8.840103 10.41853     ? 
1 1 1    3    8   41 o   84.377   5.7123   48.485   6.3730  ?    58.457   9.0877   38.835   8.9397   93.040   7.2821   75.714   8.8029 17.32659 11.42456     ? 
1 1 1    3    8   42 o  128.305   5.4916  111.786   9.3115  ?   113.530   12.224  109.376   14.373  129.609   7.0315  127.001   8.4373 2.607773 10.98316     ? 
1 1 1    3    8   43 o  119.763   5.1020   97.170   8.1910  ?    93.790   11.615  100.514   11.553  117.667   7.3596  121.859   7.0680 -4.191795 10.20393     ? 
1 1 1    3    8   44 o   68.927   6.1856   32.392   5.7144  ?    34.056   8.1294   30.766   8.0341   70.700   8.5727   67.155   8.9194 3.544655 12.37120     ? 
1 1 1    3    8   45 o   89.357   5.6419   54.674   6.7176  ?    47.789   9.5328   61.465   9.4678   83.647   8.4966   95.067   7.4250 -11.42062 11.28374     ? 
1 1 1    3    8   46 o   30.547   7.0378   3.4039   4.2736  ?   -6.1215   6.1420   12.344   5.9502   19.627   9.2102   41.468   10.644 -21.84059 14.07563     ? 
1 1 1    3    8   47 o  113.458   6.0948   88.228   9.2705  ?    89.084   13.347   87.429   12.887  113.957   8.7317  112.958   8.5054 0.9989700 12.18958     ? 
1 1 1    3    8   48 o   56.949   8.9433   23.776   6.3385  ?    22.222   11.441   24.464   7.6138   54.465   15.123   59.433   9.5510 -4.968052 17.88662     ? 
1 1 1    3    8   49 o   77.003   9.4320   43.940   9.3881  ?    38.152   13.762   48.979   12.840   70.946   14.934   83.061   11.525 -12.11440 18.86396     ? 
1 1 1    3    8   50 o  109.298   5.4897   82.540   8.0341  ?    89.109   11.495   76.267   11.233  113.639   7.5417  104.956   7.9792 8.682724 10.97934     ? 
1 1 1    3    8   51 o   32.540   8.9598   5.8537   5.3886  ?    2.8669   10.164   7.0215   6.3552   32.456   13.677   32.625   11.578 -0.1690674 17.91968     ? 
1 1 1    3    8   52 o   71.183   6.5175   35.777   6.2123  ?    34.046   8.8743   37.442   8.6994   69.369   9.5377   72.998   8.8849 -3.629135 13.03496     ? 
1 1 1    3    8   53 o   37.040   8.2619   9.9728   5.3077  ?    16.008   6.8152   0.6696   8.4617   45.950   11.167   28.130   12.179 17.82058 16.52376     ? 
1 1 1    3    8   54 o   13.926   6.9304 -16.4196   3.8630  ?  -22.0527   5.9172 -12.2355   5.0997  ?   ?    13.926   6.9304      ?      ?     ? 
1 1 1    3    8   55 o   21.159   6.8907  -3.4296   4.4860  ?   -2.6962   6.7313  -4.0155   6.0170   22.285   10.164   20.034   9.3065 2.250977 13.78143     ? 
1 1 1    3    8   56 o   22.033   7.0405  -1.9794   4.5115  ?   -4.6488   6.6116   0.3463   6.1714   20.532   9.6095   23.534   10.292 -3.002335 14.08090     ? 
1 1 1    3    8   57 o   45.092   9.0009   17.508   5.7500  ?    14.779   8.2720   20.060   7.9983   41.294   13.211   48.889   12.228 -7.595123 18.00185     ? 
1 1 1    3    9    0 o  1003.59   14.267  6774.49  166.206  270.000  6772.65  331.998  6775.11  191.997  1002.79   24.717  1004.39   14.258 -0.000000 0.000000  1.00 
1 1 1    3    9    1 o  169.763   5.3293  193.439   11.436   70.600  193.584   14.003  193.147   19.816  169.872   6.1458  169.654   8.7082 0.2179108 10.65851  0.75 
1 1 1    3    9    2 o  709.566   7.4159  3391.08   69.890   88.700  3466.45   93.157  3294.04  105.706  718.664   9.6642  700.467   11.251 18.19684 14.83172  0.97 
1 1 1    3    9    3 o  845.937   9.4020  4811.81  100.620  216.200  4791.01  173.915  4822.27  123.364  844.343   15.357  847.530   10.852 -3.187378 18.80393  0.99 
1 1 1    3    9    4 o  895.438   9.7770  5368.81  110.657  257.900  5441.21  192.449  5333.05  135.251  899.668   15.948  891.209   11.315 8.458862 19.55405  0.99 
1 1 1    3    9    5 o  533.977   7.1105  1912.31   48.022  155.700  1919.89   83.221  1908.52   58.800  534.679   11.604  533.276   8.2205 1.402710 14.22091  0.97 
1 1 1    3    9    6 o  772.502   7.7911  4008.43   79.892   14.500  4003.62  122.036  4012.03  105.689  772.018   11.785  772.986   10.194 -0.9674072 15.58212  0.98 
1 1 1    3    9    7 o  509.917   6.1570  1748.20   41.670  359.500  1726.83   63.501  1764.35   55.222  507.139   9.3354  512.696   8.0303 -5.556854 12.31398  0.92 
1 1 1    3    9    8 o  232.996   4.5398  364.307   14.187  245.900  362.754   20.069  365.857   20.059  232.500   6.4354  233.493   6.4050 -0.9929657 9.079558  0.95 
1 1 1    3    9    9 o  564.415   6.9094  2139.84   52.302  206.600  2097.22   73.661  2183.17   74.276  558.742   9.8288  570.088   9.7136 -11.34546 13.81881  0.98 
1 1 1    3    9   10 o  578.823   6.5552  2250.13   50.369   79.300  2254.85   76.988  2246.59   66.600  579.284   9.9085  578.362   8.5852 0.9218750 13.11045  0.97 
1 1 1    3    9   11 o  194.160   4.4521  253.043   11.594  195.800  256.780   16.430  249.337   16.363  195.589   6.2627  192.732   6.3295 2.857468 8.904219  0.88 
1 1 1    3    9   12 o  467.779   5.9522  1475.01   36.956   50.600  1507.23   49.157  1433.12   56.047  473.736   7.7361  461.822   9.0480 11.91388 11.90437  0.95 
1 1 1    3    9   13 o  287.955   5.1163  556.749   19.548   87.100  556.999   29.925  556.563   25.817  287.985   7.7472  287.925   6.6849 0.6042480E-01 10.23266  0.65 
1 1 1    3    9   14 o  379.480   5.4961  963.030   27.692   61.200  996.261   42.601  938.714   36.441  385.087   8.2477  373.873   7.2668 11.21420 10.99229  0.98 
1 1 1    3    9   15 o  194.101   4.8452  252.831   12.482  262.700  254.121   19.106  251.871   16.488  194.514   7.3230  193.687   6.3465 0.8271942 9.690452  0.93 
1 1 1    3    9   16 f  552.875   6.4645  2060.46   47.429  200.700  2100.29   63.003  2008.35   72.055  559.148   8.4006  546.603   9.8280 12.54553 12.92904  0.97 
1 1 1    3    9   17 o  252.296   4.9800  425.853   16.708  327.800  416.272   22.109  438.611   25.512  249.016   6.6194  255.577   7.4422 -6.561020 9.960098  0.94 
1 1 1    3    9   18 o  531.154   6.3065  1899.13   44.483  147.300  1922.42   59.095  1868.67   67.570  534.990   8.2354  527.319   9.5534 7.671326 12.61301  0.88 
1 1 1    3    9   19 o  587.279   6.1497  2316.21   48.441  273.300  2334.92   68.667  2297.67   68.347  589.641   8.6823  584.916   8.7117 4.724731 12.29939  0.99 
1 1 1    3    9   20 o  545.068   6.4018  2000.92   46.336   19.100  2038.42   61.658  1952.27   70.234  551.006   8.3427  539.130   9.7125 11.87628 12.80368  0.97 
1 1 1    3    9   21 o   53.271   6.5340   20.996   4.3072  229.000   29.233   5.8668   11.366   6.3437   65.999   6.6273   40.542   11.263 25.45726 13.06791  0.81 
1 1 1    3    9   22 o  315.963   4.8789  669.967   20.671  144.200  693.075   29.395  647.364   29.073  321.355   6.8197  310.571   6.9791 10.78339 9.757883  0.97 
1 1 1    3    9   23 o  691.877   8.7266  3217.45   79.378   80.400  3219.66  125.368  3215.98  102.553  691.916   13.509  691.838   11.051 0.7800293E-01 17.45328  0.98 
1 1 1    3    9   24 o  329.354   4.9731  728.018   21.969  156.600  727.794   31.096  728.241   31.042  329.303   7.0402  329.405   7.0258 -0.1015625 9.946162  0.79 
1 1 1    3    9   25 o  991.961   10.041  6621.02  133.594  258.600  6613.73  188.967  6628.31  188.895  991.413   14.210  992.510   14.189 -1.097351 20.08164  0.99 
1 1 1    3    9   26 o  570.524   6.0885  2185.94   46.592   23.100  2190.64   65.965  2181.26   65.816  571.135   8.6110  569.912   8.6099 1.223450 12.17702  0.97 
1 1 1    3    9   27 o  374.466   5.5873  943.510   27.750   16.400  928.189   42.357  955.031   36.731  371.762   8.4944  377.171   7.2606 -5.408569 11.17458  0.51 
1 1 1    3    9   28 o  159.106   4.7739  170.034   10.180  116.500  162.382   14.412  177.652   14.380  155.528   6.9088  162.684   6.5900 -7.155823 9.547791  0.73 
1 1 1    3    9   29 o  115.677   5.3021   89.392   8.1529  284.500   86.517   10.755   93.276   12.501  113.511   7.0637  117.843   7.9090 -4.332024 10.60420  0.59 
1 1 1    3    9   30 o  345.858   5.0635  803.274   23.489  193.300  810.410   33.276  796.188   33.162  347.390   7.1414  344.326   7.1804 3.064178 10.12710  0.96 
1 1 1    3    9   31 f  183.028   4.7615  225.045   11.684   30.900  217.549   16.542  232.508   16.505  179.981   6.8524  186.075   6.6132 -6.094055 9.523084  0.91 
1 1 1    3    9   32 o   73.725   6.0243   36.541   5.9561   63.900   36.545   8.5070   36.537   8.3417   73.727   8.6025   73.723   8.4359 0.4211426E-02 12.04854  0.77 
1 1 1    3    9   33 f  264.171   4.8569  468.898   17.209  214.400  466.800   24.354  470.991   24.321  263.579   6.8886  264.762   6.8486 -1.183441 9.713721  0.93 
1 1 1    3    9   34 o  112.107   5.4095   84.295   8.0925  172.400   82.490   10.855   86.552   12.141  110.773   7.3061  113.442   7.9793 -2.668121 10.81892  0.88 
1 1 1    3    9   35 o  137.898   4.8805  127.899   9.0210  ?   122.093   12.724  133.768   12.792  134.743   7.0402  141.053   6.7612 -6.310074 9.761023     ? 
1 1 1    3    9   36 o   77.006   6.7454   38.901   6.6205  ?    43.507   11.561   36.654   8.0757   80.243   10.742   73.769   8.1617 6.474052 13.49082     ? 
1 1 1    3    9   37 o  128.567   6.1824  115.512   9.9399  ?   123.964   12.306   99.645   16.860  135.725   6.7597  121.409   10.354 14.31638 12.36486     ? 
1 1 1    3    9   38 o  176.354   4.7937  209.460   11.339  ?   212.176   16.104  206.789   15.968  177.489   6.7643  175.218   6.7942 2.270996 9.587333     ? 
1 1 1    3    9   39 o  152.420   5.2648  156.305   10.635  ?   159.358   16.426  154.101   13.954  153.634   7.9709  151.207   6.8802 2.426788 10.52960     ? 
1 1 1    3    9   40 o   94.385   6.0106   62.588   7.3147  ?    48.345   11.110   73.485   9.7179   84.403   9.8141  104.366   6.9420 -19.96368 12.02119     ? 
1 1 1    3    9   41 o   86.398   6.0477   50.853   6.8834  ?    49.120   10.695   52.078   8.9934   85.044   9.3763   87.752   7.6409 -2.707710 12.09537     ? 
1 1 1    3    9   42 o   41.302   8.8934   11.685   5.4530  ?    14.604   7.7701   8.8526   7.6545   45.354   12.412   37.251   12.740 8.103405 17.78686     ? 
1 1 1    3    9   43 o  160.063   5.3265  171.374   11.321  ?   190.797   17.582  157.614   14.798  167.632   7.8195  152.494   7.2347 15.13792 10.65294     ? 
1 1 1    3    9   44 o   69.690   6.2287   33.207   5.8124  ?    31.216   8.2565   35.162   8.1839   67.574   9.1095   71.806   8.4972 -4.232224 12.45739     ? 
1 1 1    3    9   45 o  150.532   5.0033  154.263   10.062  ?   170.768   14.279  137.987   14.180  158.643   6.7107  142.421   7.4230 16.22240 10.00666     ? 
1 1 1    3    9   46 o  108.480   5.3425   80.320   7.7730  ?    80.728   11.077   79.925   10.910  108.742   7.5944  108.219   7.5164 0.5230408 10.68510     ? 
1 1 1    3    9   47 o   54.502   8.5024   21.542   6.0491  ?    21.087   8.5760   21.992   8.5336   53.886   12.155   55.118   11.892 -1.231838 17.00479     ? 
1 1 1    3    9   48 f   35.221   8.7631   8.0696   5.1833  ?    5.7981   8.0864   9.6537   6.7530   33.318   12.827   37.124   11.943 -3.806141 17.52629     ? 
1 1 1    3    9   49 o   76.458   7.2883   39.278   7.2536  ?    34.093   9.0263   48.730   12.187   69.866   9.6321   83.050   10.941 -13.18433 14.57657     ? 
1 1 1    3    9   50 o   75.498   6.3828   39.957   6.4615  ?    41.276   9.2584   38.705   9.0222   76.723   8.9967   74.273   9.0564 2.450157 12.76555     ? 
1 1 1    3    9   51 o   24.743   7.7368  -1.1015   4.7516  ?   -0.4516   8.3499  -1.4127   5.7784   27.401   11.978   22.086   9.7964 5.314631 15.47369     ? 
1 1 1    3    9   52 o   45.712   8.4917   16.440   5.4755  ?    10.622   8.3180   20.888   7.2736   38.380   13.274   53.044   10.594 -14.66367 16.98333     ? 
1 1 1    3    9   53 o   23.074   7.8558  -9.0808   6.2356  ?   -6.5046   7.1143 -17.6202   12.953   20.908   9.8433   25.240   12.246 -4.331669 15.71165     ? 
1 1 1    3    9   54 o   19.926   6.6066  -5.1865   4.4186  ?   -5.6308   5.9305  -4.6322   6.6245   18.927   8.9338   20.925   9.7353 -1.998005 13.21323     ? 
1 1 1    3    9   55 o   34.445   8.8729   8.4324   5.3122  ?    6.4628   7.0625   10.999   8.0614   31.406   12.013   37.484   13.062 -6.077951 17.74578     ? 
1 1 1    3    9   56 o   31.102   8.3303   5.9198   5.0835  ?    1.1181   7.1262   10.895   7.2537   25.571   11.124   36.632   12.403 -11.06124 16.66061     ? 
1 1 1    3    9   57 o   34.863   8.9408   10.244   5.4001  ?    9.5726   7.7750   10.870   7.5058   34.065   12.697   35.662   12.591 -1.596176 17.88158     ? 
1 1 1    3   10    0 o  217.167   7.8293  320.151   21.361   90.000  322.510   26.229  315.503   36.811  218.686   8.9763  215.648   12.830 0.000000 0.000000  0.97 
1 1 1    3   10    1 o  292.458   5.7756  575.900   21.328  239.300  579.458   26.125  568.791   36.932  293.859   6.6283  291.056   9.4603 2.803528 11.55120  0.88 
1 1 1    3   10    2 o  950.515   10.839  6093.13  135.488  257.500  6000.53  212.924  6156.14  175.634  944.130   16.814  956.899   13.684 -12.76929 21.67862  0.98 
1 1 1    3   10    3 o  467.496   6.6672  1463.08   39.460  310.200  1481.03   68.388  1454.12   48.315  469.545   10.859  465.448   7.7390 4.097107 13.33430  0.97 
1 1 1    3   10    4 o  817.774   8.0912  4476.78   87.767   88.400  4604.69  135.371  4384.03  115.279  827.706   12.193  807.841   10.639 19.86444 16.18233  0.98 
1 1 1    3   10    5 f  817.248   9.2505  4521.59   95.602   96.600  4400.44  164.385  4583.51  117.521  808.536   15.158  825.960   10.608 -17.42358 18.50102  0.97 
1 1 1    3   10    6 o  597.906   7.5889  2411.26   57.345  317.300  2375.39   99.044  2429.35   70.332  594.346   12.424  601.466   8.7180 -7.120605 15.17771  0.99 
1 1 1    3   10    7 o  176.154   4.7858  209.514   11.152  228.500  200.375   17.051  216.346   14.742  172.764   7.3582  179.545   6.1215 -6.781204 9.571629  0.36 
1 1 1    3   10    8 o  678.649   6.6435  3094.36   60.473  211.000  3117.10   85.702  3071.82   85.342  681.134   9.3806  676.164   9.4099 4.969849 13.28694  0.98 
1 1 1    3   10    9 o   40.354   5.4540   11.302   2.8519   2.0000   10.100   4.3160   12.233   3.7996   38.020   8.6574   42.688   6.6360 -4.667694 10.90808  0.83 
1 1 1    3   10   10 o  512.587   6.1603  1760.05   41.918   67.200  1800.90   64.380  1729.99   55.229  517.674   9.2720  507.501   8.1135 10.17276 12.32063  0.91 
1 1 1    3   10   11 o  299.009   5.4966  600.461   22.045  125.900  602.133   31.206  598.796   31.146  299.425   7.7700  298.594   7.7767 0.8312073 10.99322  0.89 
1 1 1    3   10   12 o  367.789   6.4567  905.865   31.232   46.900  925.216   49.513  893.076   40.250  370.968   9.9507  364.610   8.2303 6.357605 12.91339  0.85 
1 1 1    3   10   13 o  423.513   5.7098  1205.71   32.094   95.900  1200.59   49.015  1209.55   42.463  422.670   8.6458  424.357   7.4603 -1.686646 11.41954  0.96 
1 1 1    3   10   14 o  692.915   7.2871  3223.78   67.003   15.700  3263.73  102.817  3194.28   88.336  696.506   11.006  689.324   9.5541 7.182739 14.57415  0.93 
1 1 1    3   10   15 o  348.662   4.9664  816.178   23.225   98.100  820.100   32.886  812.275   32.806  349.498   7.0152  347.826   7.0318 1.672241 9.932707  0.92 
1 1 1    3   10   16 o  157.537   4.8400  167.659   10.087   1.8000  173.478   13.344  159.902   15.406  160.762   6.1886  154.313   7.4434 6.449127 9.680032  0.96 
1 1 1    3   10   17 o  156.398   4.4482  164.184   9.3310  267.400  165.362   13.200  163.008   13.192  156.959   6.2700  155.837   6.3112 1.121948 8.896325  0.86 
1 1 1    3   10   18 o  746.733   7.0844  3746.28   70.956   13.900  3745.78  100.353  3746.78  100.342  746.683   10.020  746.782   10.018 -0.9948730E-01 14.16877  0.97 
1 1 1    3   10   19 o  741.796   7.0604  3696.17   70.248  246.500  3688.16   99.307  3704.19   99.385  740.991   9.9918  742.601   9.9779 -1.610779 14.12071  0.99 
1 1 1    3   10   20 o  512.688   6.2169  1764.50   42.334  219.800  1761.98   56.070  1767.83   64.564  512.305   8.1598  513.070   9.3818 -0.7650146 12.43384  0.97 
1 1 1    3   10   21 o  401.156   5.2220  1080.17   28.098   96.700  1079.66   39.767  1080.68   39.706  401.061   7.3925  401.250   7.3776 -0.1888123 10.44404  0.67 
1 1 1    3   10   22 o  707.132   7.9173  3359.74   75.091  326.900  3399.29  106.569  3320.74  105.823  711.268   11.171  702.995   11.223 8.272034 15.83457  0.98 
1 1 1    3   10   23 o  337.600   6.4289  768.733   28.531  275.200  783.213   37.038  747.602   44.742  341.571   8.0843  333.629   9.9983 7.941681 12.85777  0.85 
1 1 1    3   10   24 o  651.993   6.5951  2854.86   57.675  111.000  2875.24   81.825  2834.73   81.306  654.307   9.3235  649.680   9.3303 4.626953 13.19027  0.98 
1 1 1    3   10   25 o  200.232   5.3598  269.375   14.379  208.600  254.923   20.345  283.798   20.325  194.857   7.7842  205.608   7.3701 -10.75150 10.71970  0.42 
1 1 1    3   10   26 o  353.995   5.0659  841.242   24.054  254.300  843.056   34.070  839.440   33.964  354.375   7.1677  353.615   7.1609 0.7604980 10.13188  0.96 
1 1 1    3   10   27 o  444.976   5.9069  1325.46   34.879  318.400  1358.81   53.675  1301.08   45.888  449.763   8.8974  440.189   7.7720 9.574768 11.81386  0.98 
1 1 1    3   10   28 o  255.272   4.7812  437.484   16.371  357.200  440.110   23.171  434.868   23.132  256.038   6.7471  254.507   6.7761 1.530548 9.562432  0.87 
1 1 1    3   10   29 o  369.485   5.5650  913.747   27.301   98.100  894.569   35.963  939.834   41.943  364.965   7.3464  374.006   8.3610 -9.041046 11.12997  0.62 
1 1 1    3   10   30 o  425.572   5.3891  1216.55   30.762   28.000  1227.40   43.601  1205.80   43.407  427.461   7.6046  423.682   7.6382 3.779480 10.77828  0.95 
1 1 1    3   10   31 o  136.880   4.8480  125.877   8.8992  354.000  123.909   12.634  127.814   12.538  135.816   6.9352  137.945   6.7762 -2.128677 9.696069  0.90 
1 1 1    3   10   32 o  499.316   7.1487  1690.33   47.310   82.200  1589.88   71.418  1768.88   63.153  485.841   10.960  512.792   9.1819 -26.95105 14.29746  0.96 
1 1 1    3   10   33 o  198.988   4.7681  266.128   12.723  333.500  260.134   18.007  272.105   17.981  196.746   6.8235  201.231   6.6617 -4.485535 9.536156  0.92 
1 1 1    3   10   34 o  139.076   5.6561  130.011   10.546  ?   135.408   15.172  124.965   14.669  141.868   7.9730  136.284   8.0249 5.583389 11.31225     ? 
1 1 1    3   10   35 o  355.661   6.3273  852.382   28.385  ?   853.084   49.398  852.036   34.683  355.470   10.360  355.852   7.2664 -0.3821106 12.65461     ? 
1 1 1    3   10   36 f  263.012   6.3224  466.863   21.818  ?   464.860   34.612  468.184   28.105  262.389   9.8347  263.634   7.9481 -1.244446 12.64487     ? 
1 1 1    3   10   37 o   74.957   6.9956   38.274   6.6402  ?    38.853   8.1799   37.156   11.371   75.901   8.0348   74.012   11.454 1.888519 13.99122     ? 
1 1 1    3   10   38 o  319.431   5.4750  689.487   23.179  ?   681.011   35.507  695.782   30.598  317.566   8.3360  321.295   7.1002 -3.728363 10.94995     ? 
1 1 1    3   10   39 o   75.548   5.8191   38.702   5.8783  ?    36.074   8.4398   41.178   8.1922   73.021   8.6171   78.076   7.8227 -5.054909 11.63829     ? 
1 1 1    3   10   40 o  119.811   5.4973   97.719   8.7079  ?    92.618   13.295  101.550   11.524  116.964   8.4746  122.657   7.0044 -5.692719 10.99454     ? 
1 1 1    3   10   41 f  202.302   4.8394  276.517   13.130  ?   271.615   18.572  281.416   18.565  200.496   6.9060  204.109   6.7814 -3.612503 9.678872     ? 
1 1 1    3   10   42 f  117.147   5.4674   91.250   8.5058  ?    79.462   11.139  107.737   13.173  108.259   7.6712  126.034   7.7924 -17.77557 10.93475     ? 
1 1 1    3   10   43 o  114.928   5.2082   89.625   8.0281  ?    89.244   11.402   90.000   11.306  114.677   7.4126  115.178   7.3182 -0.5016479 10.41645     ? 
1 1 1    3   10   44 o   29.316   7.8618   4.3523   4.2680  ?    3.4798   6.1800   5.1479   5.9014   28.424   11.138   30.208   11.099 -1.784502 15.72351     ? 
1 1 1    3   10   45 o   32.664   7.8709   6.7383   4.2109  ?    8.9384   5.9712   4.5618   5.9391   35.912   11.191   29.415   11.071 6.497051 15.74174     ? 
1 1 1    3   10   46 f   47.231   8.3231   16.371   5.2935  ?    18.922   7.1947   13.361   7.8163   51.326   10.793   43.135   12.673 8.190918 16.64613     ? 
1 1 1    3   10   47 o   70.048   7.1707   34.156   6.7209  ?    32.627   9.6928   35.572   9.3272   68.432   10.560   71.663   9.7036 -3.230133 14.34132     ? 
1 1 1    3   10   48 o   92.074   6.5652   59.157   8.0785  ?    53.934   11.483   64.276   11.368   87.870   9.7425   96.278   8.8028 -8.408508 13.13039     ? 
1 1 1    3   10   49 o   96.344   8.3989   75.400   9.0162  ?    92.239   11.251   45.171   15.074  115.803   7.2432   76.886   15.156 38.91774 16.79773     ? 
1 1 1    3   10   50 o   23.874   7.3555  -0.4892   4.4087  ?    0.3719   6.5282  -1.2112   5.9778   25.103   10.782   22.645   10.008 2.457588 14.71104     ? 
1 1 1    3   10   51 o   54.366   8.8162   22.734   6.1643  ?    20.419   10.055   24.129   7.8028   51.332   14.149   57.401   10.522 -6.068699 17.63241     ? 
1 1 1    3   10   52 o   28.854   8.0871   3.2462   4.7642  ?    7.2757   7.2026   0.1118   6.3524   33.348   12.260   24.361   10.550 8.987658 16.17419     ? 
1 1 1    3   10   53 o   68.682   9.9182   37.561   9.0565  ?    22.173   12.580   54.117   13.049   51.676   16.266   85.688   11.353 -34.01249 19.83636     ? 
1 1 1    3   10   54 o   44.500   7.5090   15.090   5.3338  ?    2.9704   7.5811   26.969   7.5058   28.276   11.858   60.724   9.2153 -32.44793 15.01795     ? 
1 1 1    3   10   55 o   25.722   7.7078   1.8877   4.6325  ?    3.3218   6.5941   0.4903   6.5093   27.155   11.195   24.288   10.597 2.867758 15.41558     ? 
1 1 1    3   10   56 o   23.903   7.4323  -0.3297   4.7155  ?   -3.4153   6.6920   2.7135   6.6457   21.416   9.9015   26.390   11.087 -4.973904 14.86451     ? 
1 1 1    3   10   57 o   28.470   8.2057   3.1618   5.5522  ?    10.583   7.6946  -4.8989   8.0194   34.897   12.696   22.043   10.400 12.85377 16.41141     ? 
1 1 1    3   11    0 f  350.218   7.8545  795.751   32.110  270.000  888.160   65.123  766.069   36.908  362.861   13.422  337.574   8.1621 -0.000000 0.000000  1.00 
1 1 1    3   11    1 o  382.047   8.0236  1003.62   30.500  256.100  1014.96   33.473  948.143   74.024  388.871   6.4175  375.222   14.708 13.64859 16.04721  0.92 
1 1 1    3   11    2 o  337.862   7.9146  759.661   31.093  272.300  751.967   35.837  783.084   62.530  334.642   7.9842  341.083   13.668 -6.441742 15.82911  0.87 
1 1 1    3   11    3 o  531.388   6.9068  1908.90   44.424  146.100  1924.39   52.636  1870.54   82.824  535.382   7.3298  527.394   11.708 7.987854 13.81351  0.96 
1 1 1    3   11    4 o  357.965   4.9702  860.251   23.863   53.600  854.729   33.702  865.803   33.794  356.813   7.0418  359.118   7.0159 -2.305267 9.940340  0.83 
1 1 1    3   11    5 f  402.508   5.9498  1088.23   32.122  290.000  1083.52   45.401  1092.96   45.453  401.634   8.4277  403.382   8.4008 -1.747894 11.89956  0.96 
1 1 1    3   11    6 f  266.283   5.3390  476.210   19.066   68.300  466.037   26.958  486.390   26.968  263.434   7.6294  269.132   7.4707 -5.698364 10.67796  0.89 
1 1 1    3   11    7 o  504.418   5.6683  1708.92   38.349  169.300  1727.78   54.381  1690.27   54.087  507.189   7.9938  501.648   8.0384 5.540955 11.33651  0.95 
1 1 1    3   11    8 o  225.614   4.8827  341.202   14.632   19.700  345.682   22.370  337.852   19.345  226.889   7.3505  224.338   6.4290 2.550995 9.765386  0.94 
1 1 1    3   11    9 o  246.247   4.9427  406.666   16.165   37.800  410.507   24.705  403.792   21.375  247.243   7.4497  245.251   6.4980 1.991470 9.885445  0.68 
1 1 1    3   11   10 o  371.633   5.4690  930.688   26.960  219.500  949.131   35.773  906.443   41.017  375.954   7.0941  367.313   8.3253 8.641388 10.93791  0.96 
1 1 1    3   11   11 o  617.983   6.8077  2567.97   55.850  219.400  2569.01   73.896  2566.59   85.293  618.242   8.9113  617.724   10.294 0.5176392 13.61547  0.97 
1 1 1    3   11   12 o   88.473   4.4265   52.550   5.2527   1.8000   52.416   7.4452   52.682   7.4118   88.361   6.2819   88.585   6.2379 -0.2238312 8.852907  0.87 
1 1 1    3   11   13 o  452.589   6.2696  1376.02   38.056  210.400  1403.06   54.141  1349.62   53.504  456.985   8.8328  448.192   8.9002 8.793182 12.53919  0.96 
1 1 1    3   11   14 o  374.112   5.4929  940.174   27.267  256.200  938.166   41.705  941.673   36.037  373.725   8.3198  374.499   7.1742 -0.7731018 10.98577  0.95 
1 1 1    3   11   15 o  282.293   5.1100  536.476   19.142  235.600  525.142   29.124  545.094   25.397  279.636   7.7649  284.951   6.6450 -5.315155 10.22006  0.85 
1 1 1    3   11   16 o  227.383   4.9802  347.943   15.008   95.700  352.882   19.831  341.324   22.958  229.293   6.4481  225.472   7.5914 3.821411 9.960312  0.90 
1 1 1    3   11   17 o  593.437   6.1785  2364.82   49.180   25.500  2369.43   69.605  2360.23   69.496  594.014   8.7361  592.860   8.7395 1.154236 12.35708  0.93 
1 1 1    3   11   18 o  916.045   8.1801  5638.75  100.501  219.500  5729.02  142.965  5550.55  141.307  923.297   11.544  908.793   11.592 14.50360 16.36015  0.98 
1 1 1    3   11   19 o  447.839   6.2760  1346.59   37.696   39.600  1372.11   53.553  1321.53   53.070  452.047   8.8323  443.631   8.9187 8.415894 12.55203  0.97 
1 1 1    3   11   20 o  322.481   5.6481  698.117   24.430   12.100  700.929   34.627  695.331   34.473  323.127   7.9893  321.834   7.9858 1.292755 11.29617  0.92 
1 1 1    3   11   21 o  632.225   7.7714  2648.49   62.114  334.500  2795.61  109.020  2577.77   75.581  644.863   12.604  619.587   9.0946 25.27582 15.54274  0.98 
1 1 1    3   11   22 o  299.974   5.5927  604.031   22.499  191.400  589.475   31.709  618.788   31.928  296.332   7.9777  303.615   7.8402 -7.283447 11.18537  0.92 
1 1 1    3   11   23 o  547.768   5.9562  2014.44   43.758  223.000  2047.35   62.186  1982.16   61.586  552.201   8.3960  543.334   8.4506 8.866943 11.91237  0.94 
1 1 1    3   11   24 o  197.183   5.3833  260.957   14.225  111.300  276.459   20.317  246.051   19.923  202.929   7.4644  191.436   7.7592 11.49304 10.76667  0.56 
1 1 1    3   11   25 o  226.990   4.6964  345.835   14.298  252.200  347.188   20.292  344.501   20.151  227.430   6.6520  226.549   6.6314 0.8812256 9.392747  0.82 
1 1 1    3   11   26 o  740.709   7.0959  3686.75   70.496   12.100  3730.59  100.129  3643.65   99.270  745.078   10.019  736.340   10.051 8.737915 14.19187  0.97 
1 1 1    3   11   27 o  435.332   6.7390  1285.99   36.914  193.700  1237.40   63.914  1310.31   45.217  428.941   11.109  441.724   7.6319 -12.78256 13.47797  0.98 
1 1 1    3   11   28 o  435.071   5.8734  1270.22   33.902  281.300  1282.14   52.025  1261.43   44.696  436.785   8.8801  433.356   7.6895 3.429108 11.74670  0.97 
1 1 1    3   11   29 o  378.688   6.0230  963.616   30.591  350.700  948.573   43.182  978.771   43.342  375.717   8.5688  381.659   8.4666 -5.942566 12.04607  0.96 
1 1 1    3   11   30 o  144.970   4.8102  141.157   9.3518  122.700  144.661   13.280  137.710   13.172  146.756   6.7464  143.183   6.8584 3.572845 9.620429  0.88 
1 1 1    3   11   31 o  428.507   5.4190  1233.98   31.145   96.400  1222.34   44.047  1245.61   44.043  426.483   7.7000  430.530   7.6269 -4.047729 10.83792  0.96 
1 1 1    3   11   32 o  339.604   5.0665  775.194   23.078  300.800  772.435   32.674  777.940   32.601  338.999   7.1858  340.209   7.1444 -1.210052 10.13307  0.90 
1 1 1    3   11   33 o  208.002   5.1154  290.625   14.157  ?   288.929   18.836  292.828   21.461  207.337   6.7730  208.667   7.6679 -1.330460 10.23085     ? 
1 1 1    3   11   34 o  152.817   4.8240  157.136   9.8818  ?   151.273   14.008  162.944   13.943  149.969   6.9637  155.665   6.6777 -5.695755 9.647996     ? 
1 1 1    3   11   35 o  230.088   5.8521  357.501   17.082  ?   354.183   29.313  359.208   21.020  229.103   9.5390  231.073   6.7820 -1.969986 11.70420     ? 
1 1 1    3   11   36 o  162.773   5.2042  178.063   11.276  ?   175.357   15.000  181.580   17.101  161.393   6.9290  164.152   7.7667 -2.758911 10.40832     ? 
1 1 1    3   11   37 o   85.683   5.9587   49.249   6.7822  ?    47.374   8.9188   51.821   10.444   83.794   7.9354   87.571   8.8913 -3.777084 11.91749     ? 
1 1 1    3   11   38 o  112.701   5.5491   85.974   8.2761  ?    84.458   12.729   87.085   10.893  111.772   8.4908  113.629   7.1469 -1.856865 11.09827     ? 
1 1 1    3   11   39 o  188.640   4.8284  240.058   12.210  ?   250.962   17.359  229.380   17.177  192.899   6.7091  184.381   6.9457 8.518066 9.656854     ? 
1 1 1    3   11   40 o  112.042   5.9547   85.132   8.9426  ?    82.325   12.724   87.871   12.571  110.189   8.6093  113.894   8.2288 -3.704613 11.90938     ? 
1 1 1    3   11   41 o  118.606   5.6170   97.296   8.7218  ?   107.068   11.545   84.303   13.312  125.849   6.8392  111.363   8.9123 14.48651 11.23409     ? 
1 1 1    3   11   42 o   60.774   8.2262   24.527   6.1435  ?    21.099   7.4234   31.979   10.944   54.600   10.518   66.948   12.651 -12.34772 16.45246     ? 
1 1 1    3   11   43 o   50.153   7.5358   17.970   4.9176  ?    15.744   6.9261   20.234   6.9832   46.851   11.178   53.455   10.110 -6.603748 15.07165     ? 
1 1 1    3   11   44 o  229.210   4.9080  356.823   15.086  ?   347.783   21.315  365.896   21.354  226.267   7.0233  232.153   6.8577 -5.886261 9.816004     ? 
1 1 1    3   11   45 o   43.950   8.0984   13.933   4.8644  ?    16.608   6.9562   11.373   6.8050   47.954   11.043   39.946   11.849 8.007095 16.19686     ? 
1 1 1    3   11   46 o   29.718   7.8261   4.3265   4.3163  ?    1.4070   5.9827   7.4958   6.2335   25.613   10.621   33.823   11.498 -8.210077 15.65212     ? 
1 1 1    3   11   47 o   78.732   7.1742   43.842   7.2348  ?    41.259   11.947   45.337   9.0914   76.375   11.662   81.089   8.3588 -4.714249 14.34841     ? 
1 1 1    3   11   48 o   37.903   9.0577   9.7246   5.5664  ?    12.550   7.9093   6.9521   7.8353   41.553   12.868   34.254   12.751 7.299500 18.11536     ? 
1 1 1    3   11   49 o   46.315   8.5219   15.776   5.4636  ?    11.037   7.4055   21.437   8.0937   38.955   12.504   53.675   11.582 -14.72030 17.04390     ? 
1 1 1    3   11   50 o   79.735   7.0836   45.921   7.3137  ?    41.594   11.616   48.762   9.4138   75.910   11.409   83.559   8.3994 -7.648384 14.16712     ? 
1 1 1    3   11   51 o   38.060   8.3804   10.592   5.0402  ?    5.4934   7.4006   15.003   6.8833   31.556   12.237   44.563   11.453 -13.00649 16.76074     ? 
1 1 1    3   11   52 o   32.850   7.0510   0.0446   4.8524  ?    18.645   7.5563 -13.0087   6.3301   49.440   11.595   16.260   8.0255 33.18009 14.10190     ? 
1 1 1    3   11   53 o   57.536   8.3771   24.616   6.3405  ?    18.863   8.3089   32.637   9.8107   48.806   12.604   66.266   11.038 -17.46037 16.75427     ? 
1 1 1    3   11   54 f   55.182   8.1065   23.908   5.8028  ?    23.164   8.2885   24.624   8.1268   54.113   11.756   56.250   11.165 -2.136627 16.21306     ? 
1 1 1    3   11   55 o   32.636   8.6082   7.7225   5.1223  ?    5.6050   7.2620   9.8193   7.2263   30.095   11.984   35.177   12.361 -5.081997 17.21638     ? 
1 1 1    3   11   56 o   27.737   8.0320   4.3013   4.7630  ?    3.8688   6.8228   4.7125   6.6523   27.372   11.345   28.102   11.373 -0.7302284 16.06390     ? 
1 1 1    3   12    0 o  298.729   7.6967  593.477   26.741  270.000  585.213   30.860  618.385   53.577  294.983   7.8120  302.475   13.264 0.000000 0.000000  0.88 
1 1 1    3   12    1 o  349.281   5.8014  836.145   23.446  243.800  853.181   27.168  786.426   46.412  356.539   5.6809  342.023   10.117 14.51617 11.60280  0.96 
1 1 1    3   12    2 o  612.860   7.3960  2519.98   54.900  250.000  2512.72   64.898  2538.25  102.948  611.650   7.9105  614.070   12.499 -2.419678 14.79192  0.96 
1 1 1    3   12    3 f  423.427   5.4690  1211.14   30.033   82.700  1232.48   38.091  1176.06   48.829  428.467   6.6279  418.387   8.7011 10.07990 10.93795  0.92 
1 1 1    3   12    4 o  222.934   4.5114  333.634   13.490  161.200  329.933   19.062  337.347   19.092  221.694   6.4106  224.173   6.3494 -2.479156 9.022824  0.71 
1 1 1    3   12    5 o  521.426   6.2133  1828.49   43.016  332.500  1814.45   65.534  1839.12   57.019  519.596   9.4032  523.256   8.1242 -3.660278 12.42666  0.97 
1 1 1    3   12    6 o  347.473   4.9341  810.694   22.996  350.700  817.723   32.570  803.708   32.471  348.975   6.9583  345.970   6.9974 3.005798 9.868227  0.68 
1 1 1    3   12    7 o  295.075   5.4624  584.806   21.617  182.200  596.214   30.700  573.587   30.444  297.932   7.6824  292.219   7.7673 5.713135 10.92480  0.95 
1 1 1    3   12    8 f  580.106   6.5655  2260.54   50.561  335.800  2274.22   77.346  2250.34   66.813  581.540   9.9159  578.672   8.6080 2.868774 13.13104  0.95 
1 1 1    3   12    9 o  489.949   6.0368  1604.47   39.264   33.600  1555.90   51.594  1671.30   60.524  481.246   7.9930  498.652   9.0491 -17.40604 12.07368  0.95 
1 1 1    3   12   10 o  346.936   5.3331  807.868   24.568   11.700  804.916   32.495  811.808   37.538  346.231   6.9972  347.642   8.0504 -1.411285 10.66630  0.82 
1 1 1    3   12   11 o  529.987   6.2776  1887.28   44.168   66.600  1888.28   58.444  1885.94   67.446  530.219   8.2179  529.755   9.4920 0.4638672 12.55513  0.98 
1 1 1    3   12   12 o  127.004   4.7536  108.094   8.0257   92.400  106.871   10.634  109.712   12.233  126.179   6.2833  127.829   7.1350 -1.649567 9.507216  0.63 
1 1 1    3   12   13 o  403.695   6.7178  1095.39   35.641  282.600  1094.32   56.330  1096.10   46.024  403.448   10.409  403.942   8.4946 -0.4939880 13.43563  0.86 
1 1 1    3   12   14 o  450.517   5.4346  1362.79   32.839   19.100  1375.47   46.523  1350.20   46.361  452.607   7.6634  448.427   7.7079 4.180267 10.86920  0.86 
1 1 1    3   12   15 o  131.841   4.8454  116.125   8.4899  221.300  112.853   11.199  120.546   13.018  129.674   6.4390  134.008   7.2424 -4.334000 9.690829  0.89 
1 1 1    3   12   16 o  738.638   7.6091  3668.02   74.612  238.600  3682.10   98.800  3649.34  113.820  740.387   9.9489  736.889   11.516 3.497986 15.21819  0.99 
1 1 1    3   12   17 o  387.831   5.1590  1009.56   26.837  109.700  1015.26   38.014  1003.90   37.892  388.922   7.2871  386.740   7.3048 2.182587 10.31804  0.96 
1 1 1    3   12   18 o  271.949   5.0885  496.571   18.382  337.600  497.717   24.379  495.060   27.986  272.328   6.6741  271.569   7.6830 0.7586975 10.17703  0.87 
1 1 1    3   12   19 o  511.910   5.7707  1759.19   39.621   49.500  1784.90   56.205  1733.80   55.861  515.629   8.1266  508.191   8.1951 7.438660 11.54132  0.97 
1 1 1    3   12   20 o  1012.40   10.794  6883.72  138.107   91.500  6940.31  239.909  6855.68  168.900  1014.92   17.623  1009.88   12.469 5.034424 21.58854  0.99 
1 1 1    3   12   21 o  451.132   6.3170  1366.45   38.222  337.600  1389.26   54.293  1344.05   53.818  454.865   8.8990  447.400   8.9682 7.465363 12.63408  0.95 
1 1 1    3   12   22 o  354.477   6.6075  851.677   30.700   9.7000  805.441   48.167  883.309   39.841  346.239   10.372  362.714   8.1893 -16.47430 13.21503  0.84 
1 1 1    3   12   23 o  595.669   7.1831  2383.78   57.385   92.300  2428.85   81.736  2339.96   80.586  601.223   10.136  590.114   10.181 11.10931 14.36622  0.95 
1 1 1    3   12   24 o  177.911   5.5149  212.631   13.091  246.100  242.209   18.798  184.781   18.241  189.941   7.3786  165.881   8.1983 24.05968 11.02976  0.90 
1 1 1    3   12   25 o  626.178   6.4074  2633.96   53.814  294.400  2645.19   76.246  2622.81   75.965  627.509   9.0588  624.847   9.0639 2.661499 12.81473  0.98 
1 1 1    3   12   26 o  510.144   5.7896  1748.03   39.615   32.100  1740.01   56.020  1756.05   56.029  508.972   8.2059  511.315   8.1696 -2.343536 11.57926  0.94 
1 1 1    3   12   27 o  350.608   5.5009  827.676   25.573  255.300  812.398   39.053  839.145   33.836  347.725   8.3732  353.492   7.1363 -5.767181 11.00173  0.88 
1 1 1    3   12   28 o  319.849   5.4198  688.443   23.045   44.400  697.055   30.718  677.357   34.852  322.177   7.1085  317.522   8.1832 4.654297 10.83960  0.92 
1 1 1    3   12   29 o  551.463   6.9549  2046.06   51.443   43.300  2031.84   72.562  2060.44   72.941  549.534   9.8444  553.391   9.8269 -3.857178 13.90973  0.98 
1 1 1    3   12   30 o  115.880   5.3437   89.930   8.2233   11.500   92.335   12.620   88.156   10.841  117.207   8.0273  114.553   7.0556 2.654053 10.68734  0.86 
1 1 1    3   12   31 o  305.353   5.3640  628.020   21.725  119.400  618.793   33.170  634.951   28.749  303.328   8.1529  307.379   6.9730 -4.051239 10.72806  0.95 
1 1 1    3   12   32 o  507.643   6.2730  1733.55   42.287   59.800  1741.66   64.586  1727.47   55.946  508.553   9.4684  506.733   8.2313 1.820038 12.54610  0.97 
1 1 1    3   12   33 o  162.591   5.1504  177.683   11.149  ?   176.586   14.867  179.094   16.853  162.047   6.8400  163.135   7.7020 -1.087631 10.30075     ? 
1 1 1    3   12   34 o  271.911   5.3079  496.668   19.189  ?   490.115   25.426  505.340   29.247  269.894   7.0236  273.928   7.9601 -4.033478 10.61572     ? 
1 1 1    3   12   35 o  429.384   7.0196  1247.74   39.653  ?   1235.33   62.308  1256.19   51.407  427.267   10.872  431.501   8.8821 -4.233093 14.03918     ? 
1 1 1    3   12   36 o  127.991   6.2109  113.757   9.9346  ?   119.926   12.222  101.743   17.056  133.431   6.8290  122.551   10.376 10.88054 12.42177     ? 
1 1 1    3   12   37 o   48.430   7.4899   16.530   4.7295  ?    16.138   6.7457   16.908   6.6329   47.836   10.773   49.024   10.409 -1.188854 14.97975     ? 
1 1 1    3   12   38 o   31.224   7.8231   3.3739   4.4096  ?    11.075   7.1692  -1.3124   5.5926   40.155   12.219   22.293   9.7723 17.86155 15.64612     ? 
1 1 1    3   12   39 o  136.558   4.9311  125.938   9.0294  ?   122.334   12.756  129.557   12.783  134.587   7.0662  138.529   6.8797 -3.941772 9.862133     ? 
1 1 1    3   12   40 o  257.581   5.2960  448.832   18.095  ?   450.364   27.741  447.697   23.873  257.792   8.0229  257.371   6.9154 0.4206543 10.59195     ? 
1 1 1    3   12   41 o  108.257   5.2280   79.367   7.5878  ?    82.380   10.921   76.555   10.550  110.243   7.3855  106.271   7.4016 3.971786 10.45606     ? 
1 1 1    3   12   42 o   19.917   6.3522  -5.5529   3.6866  ?   -9.8610   4.6962   1.3662   5.9515   14.204   6.9919   25.630   10.607 -11.42577 12.70441     ? 
1 1 1    3   12   43 o   51.928   7.4049   19.191   4.9780  ?    20.287   7.1708   18.173   6.9160   53.409   10.384   50.447   10.560 2.962704 14.80988     ? 
1 1 1    3   12   44 o   98.121   5.4209   65.808   7.1157  ?    60.740   10.103   70.797   10.023   94.294   7.9884  101.949   7.3300 -7.654724 10.84176     ? 
1 1 1    3   12   45 o   62.444   6.7887   26.813   5.6765  ?    25.945   7.7635   27.809   8.3211   61.391   9.4282   63.497   9.7702 -2.106487 13.57747     ? 
1 1 1    3   12   46 o   54.162   7.8831   21.684   5.5595  ?    16.400   8.4262   25.758   7.3984   47.246   12.923   61.078   9.0308 -13.83212 15.76612     ? 
1 1 1    3   12   47 o   43.378   8.6350   13.378   5.1907  ?    16.961   8.1873   10.971   6.7120   47.777   12.597   38.979   11.814 8.797855 17.27009     ? 
1 1 1    3   12   48 o   70.710   8.4510   39.025   7.1367  ?    44.755   8.8996   28.701   11.945   80.331   8.2597   61.090   14.746 19.24117 16.90191     ? 
1 1 1    3   12   49 o   60.314   7.2820   26.440   5.7137  ?    23.489   8.2190   29.201   7.9486   56.251   11.286   64.376   9.2054 -8.124695 14.56401     ? 
1 1 1    3   12   50 o   76.802   6.8572   41.122   6.9491  ?    45.263   11.043   38.408   8.9415   79.680   10.332   73.923   9.0179 5.757477 13.71431     ? 
1 1 1    3   12   51 o  139.665   5.2534  136.091   9.8168  ?   148.780   14.045  123.969   13.727  146.223   7.1610  133.107   7.6886 13.11575 10.50682     ? 
1 1 1    3   12   52 o   52.649   7.6863   18.310   6.0251  ?    41.171   9.5839   3.3693   7.7476   75.808   9.4255   29.491   12.144 46.31696 15.37260     ? 
1 1 1    3   12   53 o   88.976   6.7292   58.171   7.9124  ?    58.030   10.368   58.367   12.244   89.540   8.6331   88.413   10.325 1.126778 13.45842     ? 
1 1 1    3   12   54 o   45.573   8.8924   17.141   5.6185  ?    18.334   8.0565   16.012   7.8393   47.152   12.526   43.995   12.625 3.157040 17.78483     ? 
1 1 1    3   12   55 o   30.242   8.2766   5.7179   4.9387  ?    8.8526   6.9237   2.4709   7.0467   33.813   12.076   26.671   11.322 7.141457 16.55325     ? 
1 1 1    3   12   56 o   30.043   8.4018   6.4273   5.0323  ?    8.2569   7.3616   4.8224   6.8948   32.080   12.266   28.006   11.485 4.074312 16.80365     ? 
1 1 1    3   13    0 f   98.952   7.4421   67.321   8.2956  270.000   69.233   16.384   66.662   9.6199   99.052   12.944   98.852   7.3487 -0.000000 0.000000  0.09 
1 1 1    3   13    1 o  341.043   5.0462  776.362   22.376  354.800  762.202   28.233  800.280   36.695  336.942   6.2471  345.143   7.9265 -8.201233 10.09237  0.83 
1 1 1    3   13    2 o  343.819   5.6301  785.873   22.546  291.700  777.594   26.006  810.932   45.243  340.357   5.6965  347.280   9.7130 -6.922974 11.26018  0.89 
1 1 1    3   13    3 o  602.747   6.4304  2447.16   50.324   94.900  2462.57   63.739  2421.65   81.998  605.448   7.8488  600.046   10.188 5.401062 12.86087  0.97 
1 1 1    3   13    4 o  741.416   7.5913  3693.85   74.713  208.900  3668.10   98.656  3728.48  114.404  738.553   9.9590  744.279   11.460 -5.725769 15.18260  0.98 
1 1 1    3   13    5 o  129.193   4.3602  112.050   7.5557  177.900  112.005   10.686  112.096   10.684  129.166   6.1682  129.219   6.1644 -0.5284119E-01 8.720462  0.68 
1 1 1    3   13    6 o  464.712   5.4712  1450.51   34.103  211.600  1443.86   48.210  1457.17   48.248  463.645   7.7522  465.779   7.7228 -2.133484 10.94245  0.94 
1 1 1    3   13    7 o  112.866   5.2798   85.112   7.5842  108.100   86.908   13.031   84.192   9.3267  113.740   8.5414  111.993   6.2089 1.746536 10.55964  0.49 
1 1 1    3   13    8 o  264.682   4.6464  470.290   16.495  347.100  468.642   23.337  471.936   23.319  264.218   6.5851  265.146   6.5569 -0.9280090 9.292828  0.94 
1 1 1    3   13    9 o  147.608   4.7491  146.436   9.3081  165.400  147.465   12.344  145.080   14.172  148.220   6.2089  146.995   7.1879 1.225281 9.498243  0.77 
1 1 1    3   13   10 o  394.305   5.1485  1043.95   27.226  204.200  1023.86   38.383  1064.30   38.627  390.484   7.3284  398.127   7.2334 -7.643555 10.29692  0.88 
1 1 1    3   13   11 o  349.346   5.3466  815.426   24.812  326.900  847.917   38.130  791.566   32.676  355.325   8.0005  343.366   7.0948 11.95901 10.69320  0.91 
1 1 1    3   13   12 f  670.198   7.1548  3018.85   63.646  236.900  3013.90   97.238  3022.55   84.186  669.623   10.826  670.774   9.3570 -1.151123 14.30955  0.97 
1 1 1    3   13   13 o  889.365   9.7664  5289.22  109.615  298.100  5418.02  191.695  5226.64  133.615  896.883   15.935  881.846   11.296 15.03754 19.53277  0.98 
1 1 1    3   13   14 o  159.525   4.8310  170.919   10.224  250.200  169.944   15.638  171.646   13.511  159.118   7.3270  159.931   6.2984 -0.8127289 9.662036  0.75 
1 1 1    3   13   15 o  928.513   10.651  5796.92  129.968  133.600  5775.68  167.644  5828.92  205.762  926.707   13.487  930.320   16.490 -3.613220 21.30280  0.98 
1 1 1    3   13   16 o  222.600   4.5862  332.530   13.693  189.200  332.204   19.349  332.857   19.381  222.491   6.4837  222.709   6.4881 -0.2184448 9.172454  0.92 
1 1 1    3   13   17 o  144.173   4.8486  139.840   9.2886  177.500  142.101   12.377  136.926   14.055  145.517   6.3412  142.828   7.3365 2.689438 9.697157  0.92 
1 1 1    3   13   18 o  156.443   4.5643  164.251   9.5764   33.700  167.273   13.552  161.238   13.534  157.881   6.3994  155.005   6.5099 2.876190 9.128572  0.85 
1 1 1    3   13   19 o  372.971   5.8900  933.890   29.465  332.700  935.386   41.620  932.387   41.721  373.271   8.3129  372.671   8.3464 0.6004944 11.77997  0.88 
1 1 1    3   13   20 o  259.159   6.0775  449.050   20.693  327.000  441.720   26.595  460.294   32.940  256.519   7.7296  261.798   9.3806 -5.279053 12.15492  0.69 
1 1 1    3   13   21 o  579.472   7.8995  2253.90   60.150  336.900  2241.97   77.537  2271.92   95.320  577.676   10.007  581.269   12.226 -3.592468 15.79906  0.99 
1 1 1    3   13   22 o  379.688   5.6037  972.261   28.229   68.700  999.371   37.567  937.101   42.783  385.831   7.2591  373.545   8.5389 12.28592 11.20745  0.94 
1 1 1    3   13   23 o  480.865   7.2220  1548.25   45.732  179.300  1524.75   59.079  1583.37   72.238  476.419   9.2453  485.311   11.097 -8.892700 14.44397  0.97 
1 1 1    3   13   24 o  155.817   4.7555  162.988   9.9376  358.900  166.065   14.065  159.919   14.043  157.287   6.6667  154.347   6.7833 2.940338 9.510924  0.55 
1 1 1    3   13   25 o  426.940   5.3881  1224.13   30.855  170.200  1214.62   43.563  1233.70   43.707  425.276   7.6371  428.605   7.6027 -3.329041 10.77619  0.97 
1 1 1    3   13   26 o  452.409   5.5071  1374.83   33.418   97.900  1367.54   47.201  1382.15   47.319  451.205   7.7992  453.612   7.7773 -2.406586 11.01428  0.98 
1 1 1    3   13   27 o  323.443   5.7923  702.873   25.129   23.900  703.690   35.584  702.061   35.491  323.630   8.1976  323.256   8.1855 0.3739014 11.58458  0.55 
1 1 1    3   13   28 o  299.762   5.2986  600.427   21.107   2.9000  580.526   27.811  627.461   32.414  293.968   7.0534  305.555   7.9089 -11.58688 10.59718  0.93 
1 1 1    3   13   29 o  265.815   5.8873  456.582   19.846  171.300  422.177   24.001  530.958   35.288  250.680   7.1380  280.950   9.3643 -30.26971 11.77462  0.90 
1 1 1    3   13   30 o   40.761   7.5948   11.696   4.5562  253.300   17.440   6.1993   4.9485   6.7188   50.069   9.5800   31.453   11.788 18.61545 15.18963  0.85 
1 1 1    3   13   31 o  150.514   4.8313  152.502   9.7287  258.100  139.849   13.749  165.191   13.768  144.238   7.1066  156.790   6.5468 -12.55234 9.662520  0.77 
1 1 1    3   13   32 o  213.608   5.1406  307.568   14.591  ?   311.804   19.432  302.091   22.094  215.344   6.7275  211.872   7.7746 3.472015 10.28123     ? 
1 1 1    3   13   33 o  357.423   5.1565  859.741   24.721  ?   863.411   35.021  856.096   34.901  358.184   7.2895  356.663   7.2954 1.521515 10.31307     ? 
1 1 1    3   13   34 o  119.263   5.8522   92.811   8.9853  ?   106.632   15.416   85.700   11.058  125.706   9.1430  112.820   7.3074 12.88579 11.70433     ? 
1 1 1    3   13   35 o  282.123   4.9145  536.170   18.597  ?   536.631   26.337  535.711   26.263  282.243   6.9569  282.004   6.9434 0.2395630 9.828959     ? 
1 1 1    3   13   36 o  147.463   6.1699  150.467   11.372  ?   157.301   13.955  136.958   19.619  152.789   6.8095  142.137   10.291 10.65186 12.33989     ? 
1 1 1    3   13   37 o  150.533   4.8554  152.808   9.8012  ?   157.515   13.961  148.234   13.763  152.826   6.8108  148.241   6.9218 4.584763 9.710764     ? 
1 1 1    3   13   38 f  173.629   5.2510  203.883   12.053  ?   202.470   18.660  204.895   15.788  173.001   8.0416  174.256   6.7547 -1.254578 10.50202     ? 
1 1 1    3   13   39 o  143.653   5.2536  139.331   10.029  ?   141.628   15.310  137.604   13.274  144.609   7.8930  142.698   6.9354 1.910446 10.50711     ? 
1 1 1    3   13   40 o  212.430   6.0191  310.627   16.069  ?   295.248   27.753  318.383   19.709  207.903   9.9522  216.956   6.7727 -9.053757 12.03811     ? 
1 1 1    3   13   41 o  218.887   5.2749  327.522   15.287  ?   308.706   23.174  342.016   20.339  213.045   8.1098  224.728   6.7476 -11.68297 10.54987     ? 
1 1 1    3   13   42 o  141.648   5.7814  137.020   10.968  ?   143.424   15.374  130.384   15.651  145.101   7.8995  138.195   8.4438 6.906021 11.56286     ? 
1 1 1    3   13   43 o   71.636   6.2737   34.587   5.9655  ?    42.435   9.0450   28.545   7.9364   78.764   8.5616   64.507   9.1726 14.25688 12.54741     ? 
1 1 1    3   13   44 o   38.680   7.7399   10.324   4.4566  ?    15.601   6.4065   5.3763   6.2036   46.569   10.506   30.792   11.368 15.77703 15.47988     ? 
1 1 1    3   13   45 o   58.075   7.4749   23.602   5.6834  ?    20.730   7.6843   27.070   8.4444   53.641   11.048   62.508   10.072 -8.867027 14.94988     ? 
1 1 1    3   13   46 o   85.303   7.0459   52.298   7.5385  ?    46.303   12.742   55.526   9.3505   80.754   11.764   89.851   7.7586 -9.097084 14.09182     ? 
1 1 1    3   13   47 o   41.419   8.1090   11.932   4.9939  ?    19.122   7.3595   5.7967   6.7986   51.106   11.057   31.732   11.864 19.37402 16.21808     ? 
1 1 1    3   13   48 o   86.849   7.3672   53.972   8.1653  ?    54.538   10.161   52.939   13.720   88.321   8.5769   85.377   11.981 2.943398 14.73448     ? 
1 1 1    3   13   49 f  109.050   5.6207   82.748   8.1663  ?    95.055   11.709   71.090   11.396  117.189   7.4489  100.912   8.4192 16.27734 11.24139     ? 
1 1 1    3   13   50 o   27.240   8.0053   1.8592   4.8113  ?    4.2821   7.3575   0.0489   6.3596   30.108   12.039   24.371   10.555 5.737307 16.01064     ? 
1 1 1    3   13   51 o   20.457   6.7436  -5.6697   4.4815  ?   -8.2197   5.8887  -2.1601   6.9084   17.502   8.4342   23.411   10.525 -5.908945 13.48714     ? 
1 1 1    3   13   52 o   69.002   7.3157   34.263   6.6826  ?    40.960   10.531   29.749   8.6463   74.380   10.556   63.625   10.132 10.75526 14.63141     ? 
1 1 1    3   13   53 o   32.468   8.7885   6.9585   5.2686  ?    6.5166   6.8069   7.6188   8.3211   31.287   11.835   33.649   12.996 -2.361662 17.57700     ? 
1 1 1    3   13   54 o   32.097   8.4717   6.7956   5.1827  ?    11.526   7.3769   2.1849   7.2829   37.481   12.509   26.713   11.429 10.76815 16.94344     ? 
1 1 1    3   13   55 o   40.024   9.0118   14.012   5.4483  ?    14.227   7.6525   13.791   7.7587   40.354   12.684   39.693   12.805 0.6610718 18.02357     ? 
1 1 1    3   14    0 o  313.183   9.6719  662.830   40.449   90.000  674.421   57.568  651.528   56.846  315.909   13.644  310.458   13.712 0.000000 0.000000  0.47 
1 1 1    3   14    1 o  340.774   5.3089  779.218   24.020  222.900  775.799   31.754  783.791   36.725  339.931   6.9643  341.617   8.0148 -1.686157 10.61783  0.95 
1 1 1    3   14    2 o  552.764   6.9883  2042.47   46.836  275.200  2027.68   55.344  2079.78   87.915  549.513   7.5087  556.015   11.788 -6.501587 13.97654  0.98 
1 1 1    3   14    3 o  225.818   4.7034  343.392   13.776   11.500  346.569   17.434  338.110   22.478  227.242   5.7197  224.394   7.4682 2.848328 9.406858  0.45 
1 1 1    3   14    4 o  446.035   5.8169  1335.77   34.431  227.400  1332.82   45.476  1339.73   52.706  445.508   7.6103  446.562   8.7994 -1.054565 11.63382  0.97 
1 1 1    3   14    5 o   78.353   5.5962   41.923   5.5121  133.000   39.206   9.4875   43.308   6.7723   76.383   9.2604   80.323   6.2860 -3.939163 11.19233  0.83 
1 1 1    3   14    6 o   73.356   5.8926   38.406   5.2686   2.9000   30.338   9.1113   42.458   6.4576   67.179   10.112   79.534   6.0534 -12.35465 11.78513  0.94 
1 1 1    3   14    7 o  771.910   8.8296  3991.81   86.148  351.800  4064.56  149.967  3955.97  105.246  776.691   14.395  767.129   10.229 9.562256 17.65923  0.97 
1 1 1    3   14    8 o  460.512   5.9030  1426.20   36.092  206.300  1437.70   47.862  1411.03   54.952  462.717   7.7117  458.307   8.9393 4.409302 11.80597  0.96 
1 1 1    3   14    9 o  185.237   5.1375  230.367   12.763  294.400  234.083   18.036  226.640   18.063  186.735   7.2010  183.738   7.3294 2.996185 10.27497  0.74 
1 1 1    3   14   10 o  363.787   5.4079  885.623   26.130  228.000  908.193   40.062  868.911   34.473  367.784   8.1211  359.789   7.1434 7.995239 10.81571  0.84 
1 1 1    3   14   11 o  600.476   6.2180  2421.20   50.081   16.100  2413.49   70.777  2428.92   70.872  599.519   8.8017  601.433   8.7854 -1.914734 12.43599  0.94 
1 1 1    3   14   12 o  326.699   5.2903  716.615   22.933  125.300  715.120   35.078  717.731   30.307  326.381   8.0129  327.018   6.9096 -0.6373291 10.58060  0.93 
1 1 1    3   14   13 o  306.999   5.2071  633.184   21.229  248.400  636.780   28.153  628.443   32.320  308.029   6.8141  305.969   7.8755 2.060028 10.41420  0.90 
1 1 1    3   14   14 o  594.717   7.1528  2375.66   57.046   0.3000  2442.09   81.053  2310.45   80.302  602.964   10.022  586.470   10.208 16.49426 14.30559  0.97 
1 1 1    3   14   15 o  203.433   5.6218  279.107   14.454  359.500  281.707   17.734  273.962   24.944  204.885   6.4532  201.982   9.2073 2.903839 11.24361  0.77 
1 1 1    3   14   16 o  589.528   6.6472  2333.78   52.042   69.700  2332.87   68.919  2334.99   79.381  589.449   8.7171  589.606   10.038 -0.1567383 13.29441  0.96 
1 1 1    3   14   17 o  348.185   5.0063  813.637   23.380   1.2000  820.364   33.140  806.971   32.989  349.618   7.0669  346.752   7.0930 2.866455 10.01256  0.90 
1 1 1    3   14   18 o  781.440   7.9132  4103.77   82.097   15.000  4099.24  125.325  4107.17  108.656  780.955   11.964  781.925   10.360 -0.9699097 15.82643  0.97 
1 1 1    3   14   19 o  1133.89   11.168  8657.37  169.842  113.500  8508.64  238.491  8810.43  241.932  1124.00   15.819  1143.78   15.770 -19.77454 22.33680  0.99 
1 1 1    3   14   20 o  237.839   5.0998  380.351   16.084   82.000  383.925   21.259  375.566   24.596  239.166   6.6271  236.512   7.7533 2.653763 10.19960  0.30 
1 1 1    3   14   21 o  865.911   9.0813  5044.40  105.470   47.800  5107.16  149.728  4982.58  148.593  871.263   12.812  860.558   12.873 10.70526 18.16261  0.98 
1 1 1    3   14   22 o  447.556   6.3409  1345.49   38.064  255.100  1360.04   53.928  1331.05   53.733  449.969   8.9352  445.143   8.9994 4.825836 12.68179  0.97 
1 1 1    3   14   23 o  828.019   8.8197  4613.18   97.951  203.200  4655.36  139.048  4571.62  138.005  831.778   12.463  824.260   12.483 7.518433 17.63945  0.98 
1 1 1    3   14   24 o  360.022   5.1033  870.414   24.643  262.900  862.895   34.829  877.953   34.872  358.463   7.2439  361.581   7.1903 -3.117706 10.20662  0.96 
1 1 1    3   14   25 o  387.957   5.7149  1014.84   29.430  131.600  1038.82   39.174  983.759   44.592  393.289   7.4260  382.624   8.6888 10.66537 11.42982  0.95 
1 1 1    3   14   26 o  282.824   4.8742  537.175   18.490  346.300  537.034   26.166  537.316   26.133  282.787   6.8986  282.862   6.8878 -0.7482910E-01 9.748482  0.93 
1 1 1    3   14   27 o  284.315   5.2756  543.539   19.901   96.800  540.413   30.422  545.877   26.311  283.560   7.9986  285.070   6.8811 -1.510071 10.55121  0.83 
1 1 1    3   14   28 o  395.811   5.2691  1052.72   27.973  318.800  1059.63   39.615  1045.84   39.506  397.109   7.4374  394.514   7.4658 2.594696 10.53819  0.94 
1 1 1    3   14   29 o   59.390   7.7612   21.839   5.7548   67.300   17.438   6.8927   31.964   10.456   49.933   10.618   68.847   11.322 -18.91428 15.52242  0.34 
1 1 1    3   14   30 o  270.175   5.2351  490.416   18.789   78.000  488.187   24.881  493.374   28.662  269.508   6.8830  270.843   7.8897 -1.335144 10.47014  0.87 
1 1 1    3   14   31 o  256.761   5.8054  438.964   19.026  ?   428.377   23.403  459.601   32.673  252.389   6.9131  261.133   9.3284 -8.743652 11.61074     ? 
1 1 1    3   14   32 o  158.352   5.1855  168.667   10.914  ?   168.080   14.479  169.439   16.607  158.070   6.8292  158.633   7.8050 -0.5638123 10.37092     ? 
1 1 1    3   14   33 o  239.562   6.1653  387.404   19.466  ?   389.032   25.315  385.048   30.449  240.305   7.8541  238.820   9.5057 1.484222 12.33066     ? 
1 1 1    3   14   34 o  137.404   5.2775  127.747   9.6072  ?   124.004   14.668  130.560   12.714  135.576   8.0660  139.232   6.8080 -3.656143 10.55503     ? 
1 1 1    3   14   35 o  285.647   5.3470  551.106   20.259  ?   555.445   26.792  545.313   30.959  287.087   6.9576  284.207   8.1213 2.880676 10.69408     ? 
1 1 1    3   14   36 o   56.615   7.4674   23.245   5.3948  ?    29.844   7.3373   15.479   7.9594   66.440   8.2335   46.791   12.460 19.64899 14.93474     ? 
1 1 1    3   14   37 o   88.779   5.9400   53.628   6.9316  ?    51.888   10.851   54.828   9.0092   87.469   9.2492   90.089   7.4557 -2.619987 11.88003     ? 
1 1 1    3   14   38 o  146.449   4.8741  144.880   9.5722  ?   149.232   13.619  140.632   13.457  148.632   6.8313  144.267   6.9543 4.365143 9.748286     ? 
1 1 1    3   14   39 o  225.428   4.8564  343.666   14.683  ?   349.797   20.857  337.642   20.674  227.429   6.8371  223.427   6.8986 4.002869 9.712714     ? 
1 1 1    3   14   40 o  175.675   5.3059  210.914   12.311  ?   200.160   18.866  218.890   16.247  171.547   8.1991  179.803   6.7369 -8.255524 10.61189     ? 
1 1 1    3   14   41 o  100.507   5.3005   68.671   7.1452  ?    69.755   10.152   67.608   10.059  101.297   7.4717   99.716   7.5205 1.580238 10.60108     ? 
1 1 1    3   14   42 o   78.863   6.5537   43.750   6.7309  ?    49.160   8.9135   36.571   10.267   84.934   7.8242   72.792   10.516 12.14178 13.10733     ? 
1 1 1    3   14   43 o   22.092   6.8242  -0.9199   3.8324  ?   -1.4732   5.4895  -0.3938   5.3529   21.715   9.5942   22.468   9.7074 -0.7532234 13.64849     ? 
1 1 1    3   14   44 o   95.090   5.7670   61.599   7.3329  ?    58.546   9.9093   65.295   10.902   92.537   7.9837   97.643   8.3244 -5.106430 11.53403     ? 
1 1 1    3   14   45 o  116.209   5.2163   92.567   8.1265  ?    90.587   11.594   94.479   11.393  114.938   7.5206  117.479   7.2305 -2.540703 10.43267     ? 
1 1 1    3   14   46 f   81.767   7.0226   45.778   7.4083  ?    50.571   12.533   43.204   9.1846   84.578   11.048   78.957   8.6726 5.620789 14.04527     ? 
1 1 1    3   14   47 o   36.099   8.3146   8.3934   4.9161  ?    3.5367   6.6801   14.131   7.2608   28.703   11.473   43.495   12.037 -14.79245 16.62919     ? 
1 1 1    3   14   48 o   51.883   8.4414   20.658   5.8146  ?    25.198   7.9597   15.462   8.5145   58.675   10.499   45.090   13.221 13.58485 16.88282     ? 
1 1 1    3   14   49 o   46.925   8.5448   16.704   5.4119  ?    16.233   7.7535   17.151   7.5573   46.219   12.293   47.631   11.871 -1.412140 17.08964     ? 
1 1 1    3   14   50 o  114.483   6.4123   91.297   9.5170  ?   100.964   15.906   85.906   11.878  118.381   10.017  110.585   8.0077 7.795448 12.82467     ? 
1 1 1    3   14   51 o   71.889   7.1045   37.152   6.8152  ?    40.747   10.297   34.350   9.0914   74.842   10.257   68.935   9.8325 5.906929 14.20890     ? 
1 1 1    3   14   52 o   49.346   9.5328   20.307   6.2924  ?    19.509   11.017   20.694   7.6659   47.416   15.254   51.276   11.437 -3.859745 19.06567     ? 
1 1 1    3   14   53 o   29.277   8.6251   4.0419   5.5984  ?    4.1648   7.5394   3.8910   8.3584   28.986   11.963   29.568   12.428 -0.5819378 17.25027     ? 
1 1 1    3   14   54 o   19.584   6.5538  -6.3336   4.6726  ?  -10.5417   6.9263  -2.8187   6.3300   17.997   8.7816   21.171   9.7311 -3.174404 13.10768     ? 
1 1 1    3   15    0 o   97.431   6.5768   65.312   8.4031   90.000   69.834   12.173   61.196   11.614  100.766   9.1820   94.096   9.4186 0.000000 0.000000  0.79 
1 1 1    3   15    1 o  1022.12   9.1704  7035.16  121.724  288.800  7049.59  154.061  7011.19  198.580  1023.96   11.217  1020.29   14.511 3.666626 18.34084  0.99 
1 1 1    3   15    2 o  840.281   8.8646  4761.78   86.551  262.400  4773.62  100.038  4726.55  172.598  843.020   8.8471  837.541   15.364 5.479614 17.72924  0.96 
1 1 1    3   15    3 o  639.175   7.5854  2738.26   58.738  180.800  2728.04   69.429  2763.99  110.166  637.385   8.1212  640.964   12.814 -3.579712 15.17088  0.99 
1 1 1    3   15    4 o  485.848   6.8270  1579.33   41.941  205.800  1566.62   51.265  1605.06   72.934  483.041   7.9125  488.655   11.128 -5.614502 13.65401  0.98 
1 1 1    3   15    5 o  401.789   5.6184  1087.64   29.954   61.100  1056.92   45.486  1111.16   39.803  396.727   8.5480  406.852   7.2938 -10.12451 11.23688  0.96 
1 1 1    3   15    6 f  488.198   5.5971  1600.09   36.650  308.800  1587.58   51.753  1612.68   51.910  486.282   7.9346  490.114   7.8964 -3.832062 11.19422  0.92 
1 1 1    3   15    7 o  615.969   6.8000  2550.02   55.610   6.4000  2559.90   73.659  2536.93   84.802  617.424   8.8944  614.514   10.288 2.910095 13.60007  0.97 
1 1 1    3   15    8 o   49.290   5.5470   16.640   3.5435   60.100   17.229   4.7323   15.888   5.3461   50.666   6.9636   47.913   8.6364 2.752754 11.09407  0.59 
1 1 1    3   15    9 f  100.711   4.5144   68.065   6.0980  325.800   67.864   8.6400   68.266   8.6079  100.562   6.4055  100.860   6.3629 -0.2979355 9.028702  0.33 
1 1 1    3   15   10 o  598.956   6.2196  2408.82   49.967  283.700  2414.33   70.727  2403.33   70.600  599.639   8.7937  598.272   8.7980 1.366882 12.43921  0.99 
1 1 1    3   15   11 o  340.089   5.7086  776.364   26.039   0.3000  789.485   37.047  763.555   36.605  342.929   8.0543  337.249   8.0921 5.680237 11.41729  0.98 
1 1 1    3   15   12 o  331.296   6.3454  738.226   27.657  188.800  743.349   35.849  730.695   43.469  332.759   8.0320  329.832   9.8256 2.927155 12.69078  0.94 
1 1 1    3   15   13 o  371.533   5.5007  928.765   27.111  115.700  941.734   35.921  911.600   41.326  374.581   7.1495  368.486   8.3615 6.095245 11.00136  0.96 
1 1 1    3   15   14 o  1035.38   14.258  7239.44  158.200  113.200  7243.33  176.886  7223.89  353.642  1037.98   12.705  1032.77   25.529 5.216187 28.51590  0.99 
1 1 1    3   15   15 o  632.699   8.2189  2665.32   68.268  166.700  2574.79   87.291  2807.91  109.549  619.108   10.512  646.290   12.637 -27.18250 16.43778  0.95 
1 1 1    3   15   16 o  468.675   5.5421  1474.52   34.840   27.600  1474.66   49.291  1474.38   49.250  468.697   7.8406  468.653   7.8349 0.4431152E-01 11.08424  0.96 
1 1 1    3   15   17 o  786.771   7.9271  4159.51   82.812  101.900  4164.54  126.430  4155.72  109.594  787.071   11.976  786.471   10.389 0.5999756 15.85430  0.98 
1 1 1    3   15   18 o  677.113   6.7246  3079.34   61.067  273.000  3135.61   87.002  3024.69   85.736  683.211   9.4940  671.014   9.5259 12.19757 13.44911  0.97 
1 1 1    3   15   19 o  427.649   5.7997  1228.80   32.924  271.300  1233.05   43.588  1223.16   50.242  428.550   7.5830  426.747   8.7776 1.802582 11.59945  0.88 
1 1 1    3   15   20 o  796.206   8.0055  4258.72   84.605   77.800  4286.71  129.507  4237.89  111.748  798.344   12.094  794.067   10.492 4.277344 16.01100  0.98 
1 1 1    3   15   21 o  492.346   6.8390  1628.21   45.152   91.200  1679.80   64.488  1578.61   63.239  499.999   9.6159  484.694   9.7274 15.30472 13.67796  0.97 
1 1 1    3   15   22 o  572.455   7.0822  2201.12   54.346  226.200  2312.15   77.963  2096.18   75.797  586.500   9.9106  558.410   10.120 28.08978 14.16442  0.97 
1 1 1    3   15   23 o  359.471   5.1052  867.766   24.614  150.600  878.894   34.913  856.769   34.706  361.764   7.1951  357.178   7.2444 4.585876 10.21035  0.94 
1 1 1    3   15   24 o  300.880   5.6767  603.574   22.717  182.400  642.064   34.856  575.153   29.951  309.132   8.4064  292.628   7.6309 16.50354 11.35334  0.93 
1 1 1    3   15   25 f  550.725   6.0220  2038.61   44.482  354.100  2064.00   63.095  2013.52   62.721  554.138   8.4889  547.311   8.5439 6.827026 12.04403  0.98 
1 1 1    3   15   26 o  478.379   5.6430  1538.02   36.207  262.800  1553.52   51.312  1522.66   51.098  480.781   7.9570  475.977   8.0038 4.804840 11.28604  0.94 
1 1 1    3   15   27 o  227.628   5.4885  348.119   16.754  334.100  356.934   23.963  339.690   23.433  230.446   7.7526  224.809   7.7711 5.636841 10.97694  0.70 
1 1 1    3   15   28 o  166.508   4.7355  186.362   10.569  156.400  195.008   14.981  177.796   14.912  170.361   6.5561  162.655   6.8350 7.705475 9.471027  0.77 
1 1 1    3   15   29 o  300.666   6.0412  608.885   22.991  ?   609.937   28.201  606.801   39.699  301.226   6.9799  300.105   9.8624 1.120819 12.08245     ? 
1 1 1    3   15   30 o  173.515   5.1819  203.981   11.925  ?   213.603   15.950  191.788   17.955  178.234   6.6720  168.796   7.9304 9.437088 10.36378     ? 
1 1 1    3   15   31 o  164.896   5.1388  182.998   11.280  ?   183.058   15.061  182.921   17.025  164.962   6.8068  164.830   7.7005 0.1320343 10.27763     ? 
1 1 1    3   15   32 o  301.129   5.3564  611.886   21.401  ?   602.653   32.626  618.858   28.353  299.033   8.1344  303.224   6.9711 -4.191040 10.71284     ? 
1 1 1    3   15   33 o   90.599   6.5203   57.335   7.3893  ?    50.015   12.566   61.203   9.1356   85.891   10.908   95.307   7.1465 -9.416008 13.04050     ? 
1 1 1    3   15   34 o  141.375   4.8350  134.776   9.1606  ?   129.088   13.005  140.378   12.905  138.395   7.0060  144.354   6.6653 -5.958572 9.670041     ? 
1 1 1    3   15   35 o   25.332   7.2197   1.0322   4.1352  ?    4.9176   5.1366  -6.1241   6.9711   29.104   10.401   21.559   10.016 7.544363 14.43932     ? 
1 1 1    3   15   36 o   39.228   7.5302   10.149   4.3815  ?    4.4457   5.9629   16.842   6.4597   29.556   11.099   48.900   10.180 -19.34445 15.06049     ? 
1 1 1    3   15   37 o  132.255   5.4169  118.580   9.4624  ?   117.101   14.671  119.633   12.382  131.441   8.3214  133.068   6.9374 -1.627945 10.83388     ? 
1 1 1    3   15   38 o   56.086   7.1377   22.278   5.1010  ?    32.763   7.4204   12.884   7.0238   69.508   7.9591   42.663   11.851 26.84532 14.27548     ? 
1 1 1    3   15   39 o   29.984   7.8160   4.8010   4.1768  ?    6.4443   6.0638   3.3174   5.7616   32.326   11.325   27.642   10.775 4.683987 15.63197     ? 
1 1 1    3   15   40 o   73.923   10.770   40.221   10.519  ?    26.643   14.930   53.607   14.824   60.087   17.475   87.759   12.594 -27.67282 21.54021     ? 
1 1 1    3   15   41 o  133.247   5.3656  120.848   9.4918  ?   120.784   12.563  120.933   14.490  133.347   7.0238  133.146   8.1134 0.2003632 10.73130     ? 
1 1 1    3   15   42 o   57.986   8.8201   26.273   6.3986  ?    30.395   7.7892   17.718   11.221   66.545   8.7267   49.428   15.330 17.11761 17.64025     ? 
1 1 1    3   15   43 o   31.629   8.2225   5.1434   4.5695  ?    2.9692   5.8899   8.4308   7.2423   27.271   10.814   35.986   12.389 -8.714479 16.44498     ? 
1 1 1    3   15   44 o   40.413   8.7578   11.754   5.1548  ?    12.423   6.6147   10.719   8.2258   41.373   11.503   39.453   13.209 1.920597 17.51558     ? 
1 1 1    3   15   45 o   82.277   7.3487   48.345   7.8898  ?    43.499   12.275   51.756   10.299   78.203   11.702   86.351   8.8921 -8.148384 14.69748     ? 
1 1 1    3   15   46 o   29.528   7.9745   4.6756   4.3784  ?    4.8124   6.5493   4.5651   5.8874   30.102   11.555   28.953   10.993 1.148849 15.94897     ? 
1 1 1    3   15   47 o   77.473   6.6900   42.629   6.9019  ?    44.966   9.4061   39.902   10.159   80.068   8.7584   74.879   10.115 5.189491 13.38000     ? 
1 1 1    3   15   48 o  131.472   5.7455  120.366   10.056  ?   119.955   13.426  120.892   15.176  131.518   7.6109  131.427   8.6090 0.9115601E-01 11.49093     ? 
1 1 1    3   15   49 o   77.128   6.4400   42.768   6.4910  ?    32.033   9.1133   53.822   9.2476   66.629   10.197   87.626   7.8681 -20.99672 12.87994     ? 
1 1 1    3   15   50 f   79.340   12.653   50.183   13.691  ?    80.358   21.972   31.029   17.505   99.726   16.426   58.955   19.250 40.77054 25.30539     ? 
1 1 1    3   15   51 o   27.377   8.0000   3.0057   4.7639  ?    3.6382   7.0452   2.4729   6.4662   28.355   11.617   26.400   11.002 1.955091 15.99990     ? 
1 1 1    3   15   52 o   33.823   8.7258   8.4329   5.2317  ?    5.6434   8.3387   10.244   6.7185   31.484   12.736   36.162   11.931 -4.677902 17.45153     ? 
1 1 1    3   15   53 f   24.585   7.7799  -0.7743   5.1579  ?   -1.6966   6.6426   0.6262   8.1856   22.587   10.221   26.583   11.732 -3.995901 15.55984     ? 
1 1 1    3   15   54 o   15.161   5.3239 -12.2529   4.1513  ?  -13.0398   5.7527 -11.3980   5.9967   14.621   7.2899   15.700   7.7608 -1.078794 10.64772     ? 
1 1 1    3   16    0 o  413.540   7.4366  1150.02   41.187  270.000  1164.23   58.566  1136.11   57.934  416.073   10.509  411.007   10.525 0.000000 0.000000  0.99 
1 1 1    3   16    1 o  503.521   5.8482  1693.09   38.232  231.800  1666.89   48.161  1737.75   62.867  498.345   7.2051  508.696   9.2138 -10.35162 11.69648  0.96 
1 1 1    3   16    2 o  270.078   5.1411  495.368   18.333  259.400  529.466   24.412  451.267   27.764  280.886   6.4797  259.271   7.9837 21.61475 10.28229  0.85 
1 1 1    3   16    3 o  719.463   8.1068  3432.25   70.561  268.300  3373.06   83.058  3585.76  133.762  708.773   8.7367  730.154   13.658 -21.38098 16.21351  0.93 
1 1 1    3   16    4 f  257.117   5.8242  453.163   18.752   33.800  471.369   23.004  417.104   32.375  265.028   6.4712  249.206   9.6855 15.82198 11.64838  0.97 
1 1 1    3   16    5 o  582.658   7.4948  2285.88   55.245   35.100  2296.28   67.771  2265.28   95.376  584.809   8.6399  580.508   12.249 4.300781 14.98960  0.96 
1 1 1    3   16    6 o  177.750   5.5672  215.078   12.450  270.700  221.029   15.285  203.345   21.462  181.486   6.2790  174.014   9.1951 7.472580 11.13443  0.90 
1 1 1    3   16    7 o  518.806   9.1470  1825.00   51.098  244.500  1835.43   57.288  1784.41  113.016  522.870   8.1686  514.742   16.369 8.128784 18.29409  0.92 
1 1 1    3   16    8 o  504.514   5.7021  1708.77   38.586   89.100  1707.85   54.574  1709.70   54.564  504.378   8.0669  504.651   8.0610 -0.2736206 11.40413  0.91 
1 1 1    3   16    9 o  345.809   4.9866  802.604   23.129  132.200  807.243   32.748  797.987   32.672  346.806   7.0400  344.812   7.0643 1.994904 9.973230  0.99 
1 1 1    3   16   10 o  513.285   6.6296  1769.29   45.637  274.800  1732.37   64.374  1806.59   64.707  507.896   9.4496  518.673   9.3011 -10.77719 13.25911  0.98 
1 1 1    3   16   11 o  543.141   6.8108  1980.99   49.604  334.300  1917.37   69.746  2046.10   70.561  534.311   9.7320  551.972   9.5307 -17.66064 13.62151  0.89 
1 1 1    3   16   12 o  924.781   8.8854  5751.17  109.106  190.800  5764.34  144.518  5733.73  166.381  926.167   11.633  923.395   13.434 2.772461 17.77071  0.99 
1 1 1    3   16   13 o  427.180   6.5006  1214.33   35.137  270.500  1192.73   42.877  1258.49   61.309  421.536   7.5834  432.824   10.561 -11.28836 13.00124  0.90 
1 1 1    3   16   14 o  501.446   7.3623  1688.87   48.506  167.800  1687.31   62.580  1691.22   76.769  501.243   9.3081  501.648   11.409 -0.4046936 14.72465  0.96 
1 1 1    3   16   15 o  319.963   4.9098  687.135   21.067   43.900  669.615   29.682  704.921   29.907  315.851   7.0063  324.075   6.8803 -8.224579 9.819665  0.96 
1 1 1    3   16   16 o  750.914   7.7003  3798.12   76.790   52.000  3729.62  116.551  3850.66  102.078  744.796   11.667  757.031   10.053 -12.23462 15.40058  0.94 
1 1 1    3   16   17 o  366.246   5.4942  898.166   26.723  144.800  883.575   35.258  917.862   40.965  362.789   7.2457  369.704   8.2610 -6.915558 10.98836  0.78 
1 1 1    3   16   18 o   65.209   5.8082   28.298   5.0327   0.9000   26.798   6.6092   30.369   7.7642   63.175   7.7998   67.243   8.6084 -4.068604 11.61644  0.22 
1 1 1    3   16   19 o  111.915   5.1794   84.399   7.6942   24.000   81.836   11.660   86.376   10.240  110.395   7.8748  113.435   6.7301 -3.039978 10.35889  0.15 
1 1 1    3   16   20 o  124.407   5.9846  107.936   9.2141  298.200   93.189   15.953  115.317   11.287  117.744   10.102  131.069   6.4202 -13.32452 11.96922  0.80 
1 1 1    3   16   21 o  231.604   5.0797  359.010   15.617  212.600  368.440   24.004  352.088   20.565  234.212   7.6409  228.996   6.6955 5.216171 10.15940  0.90 
1 1 1    3   16   22 o  781.451   7.9259  4113.31   82.254  247.500  4141.90  109.140  4075.72  125.147  784.781   10.368  778.122   11.991 6.659058 15.85185  0.99 
1 1 1    3   16   23 o   81.637   5.3412   44.756   5.8369   19.800   48.670   8.3567   41.028   8.1563   85.125   7.3190   78.149   7.7811 6.975883 10.68242  0.71 
1 1 1    3   16   24 o  244.322   4.7862  400.973   15.684   64.700  395.524   22.193  406.409   22.168  242.661   6.8184  245.983   6.7188 -3.322037 9.572489  0.67 
1 1 1    3   16   25 o  123.851   4.8605  103.113   8.0670  312.400  107.715   11.378   98.459   11.440  126.637   6.6982  121.064   7.0448 5.572914 9.720905  0.88 
1 1 1    3   16   26 o  446.171   5.4959  1338.29   32.889  213.500  1323.86   46.406  1352.85   46.619  443.752   7.7967  448.590   7.7479 -4.838135 10.99175  0.96 
1 1 1    3   16   27 o  123.272   5.4025  103.231   8.7561  218.700   96.387   13.557  108.129   11.469  119.695   8.4445  126.849   6.7409 -7.153877 10.80507  0.83 
1 1 1    3   16   28 o  295.758   4.9185  588.074   19.511  ?   583.255   27.587  592.897   27.598  294.543   6.9829  296.973   6.9285 -2.430206 9.836977     ? 
1 1 1    3   16   29 f   84.540   6.5283   48.238   7.0248  ?    48.364   8.6702   47.996   11.985   84.771   7.6253   84.309   10.599 0.4621124 13.05670     ? 
1 1 1    3   16   30 o  148.297   5.0802  147.443   10.045  ?   143.129   13.409  152.960   15.164  145.857   6.8542  150.737   7.5001 -4.879349 10.16031     ? 
1 1 1    3   16   31 o  140.950   5.1499  133.333   9.6801  ?   129.824   12.938  137.797   14.590  138.876   6.9455  143.024   7.6056 -4.148300 10.29978     ? 
1 1 1    3   16   32 o  199.124   5.1314  267.775   13.561  ?   263.290   20.638  271.183   17.991  197.580   7.7875  200.669   6.6841 -3.088791 10.26271     ? 
1 1 1    3   16   33 o  240.076   5.2298  389.930   16.640  ?   380.388   25.405  397.100   22.022  237.386   7.9789  242.766   6.7631 -5.380203 10.45954     ? 
1 1 1    3   16   34 o   36.565   7.9893   9.0595   4.4622  ?    11.865   6.0282   5.6598   6.6365   41.036   10.804   32.093   11.773 8.943176 15.97867     ? 
1 1 1    3   16   35 o   91.766   6.2056   53.258   7.3295  ?    44.359   8.9526   71.347   12.764   80.968   8.2436  102.565   9.2781 -21.59708 12.41129     ? 
1 1 1    3   16   36 o   47.224   8.3223   15.459   5.1378  ?    17.824   8.3660   14.026   6.5102   49.992   12.507   44.456   10.982 5.535683 16.64459     ? 
1 1 1    3   16   37 o  120.240   5.6243   99.305   8.8524  ?    91.623   13.822  104.646   11.526  116.085   8.8774  124.396   6.9082 -8.311272 11.24857     ? 
1 1 1    3   16   38 o  136.866   5.0054  127.176   9.1558  ?   114.492   12.912  140.004   12.985  129.921   7.4094  143.811   6.7317 -13.88924 10.01077     ? 
1 1 1    3   16   39 o   71.100   6.3620   34.282   5.9974  ?    27.646   8.1308   42.201   8.8821   63.527   9.5422   78.672   8.4172 -15.14498 12.72408     ? 
1 1 1    3   16   40 o  108.319   5.5578   79.623   8.0051  ?    82.392   12.233   77.549   10.587  109.860   8.3015  106.777   7.3920 3.083351 11.11556     ? 
1 1 1    3   16   41 o   45.280   7.4695   14.442   4.7221  ?    8.2865   6.5646   21.042   6.7975   35.246   11.800   55.315   9.1618 -20.06914 14.93904     ? 
1 1 1    3   16   42 o   42.221   8.5630   12.452   5.0341  ?    10.782   6.4955   14.963   7.9660   38.986   11.579   45.455   12.619 -6.468178 17.12599     ? 
1 1 1    3   16   43 o  100.975   5.7383   69.844   7.7452  ?    68.077   10.474   71.976   11.505   99.648   7.8363  102.301   8.3849 -2.652534 11.47663     ? 
1 1 1    3   16   44 o   79.516   5.8480   43.658   6.2356  ?    44.981   8.9204   42.394   8.7198   80.701   8.2410   78.330   8.2996 2.371254 11.69602     ? 
1 1 1    3   16   45 o   53.558   8.6493   20.930   5.9099  ?    23.011   9.7822   19.734   7.4164   55.234   13.352   51.881   10.999 3.353077 17.29860     ? 
1 1 1    3   16   46 f   72.162   6.2945   36.575   6.0893  ?    37.617   8.5748   35.515   8.6488   73.262   8.7261   71.061   9.0740 2.200371 12.58897     ? 
1 1 1    3   16   47 o   69.256   7.1249   33.539   6.5684  ?    29.537   8.6851   38.886   10.040   64.517   10.036   73.994   10.116 -9.476379 14.24972     ? 
1 1 1    3   16   48 o   31.163   7.9574   5.5553   4.7353  ?    10.286   6.2604  -0.7702   7.2392   37.188   11.437   25.139   11.066 12.04944 15.91471     ? 
1 1 1    3   16   49 o  119.145   5.9909  101.519   9.3978  ?    92.466   14.298  108.404   12.470  113.729   9.3731  124.560   7.4637 -10.83032 11.98172     ? 
1 1 1    3   16   50 o   30.874   8.2621   5.5204   4.8330  ?    9.0920   7.0429   2.3418   6.6442   35.092   12.210   26.656   11.134 8.436115 16.52419     ? 
1 1 1    3   16   51 o   76.815   6.6399   44.181   6.6244  ?    33.252   9.5194   54.443   9.2241   66.423   10.685   87.207   7.8858 -20.78407 13.27973     ? 
1 1 1    3   16   52 o   44.476   8.5916   17.220   5.9528  ?    7.0591   9.1051   24.805   7.8670   32.938   13.314   56.013   10.863 -23.07483 17.18314     ? 
1 1 1    3   16   53 o   27.262   8.0706  -2.2157   5.4494  ?  -10.4908   6.9088   11.409   8.8650   17.856   8.7254   36.667   13.580 -18.81154 16.14116     ? 
1 1 1    3   17    0 o   83.735   8.7144   48.975   8.8281  270.000   46.246   11.002   53.909   14.792   80.986   10.637   86.484   13.806 0.000000 0.000000  0.09 
1 1 1    3   17    1 o  422.217   6.1215  1196.90   34.664  138.700  1221.12   49.190  1173.01   48.855  426.464   8.5995  417.972   8.7145 8.491974 12.24309  0.97 
1 1 1    3   17    2 o  553.419   9.8241  2095.13   63.237   96.000  1989.67  124.488  2131.81   73.415  543.450   17.078  563.389   9.7152 -19.93890 19.64821  0.97 
1 1 1    3   17    3 f  472.597   6.7355  1491.27   40.251  111.600  1474.17   49.159  1526.04   70.112  468.620   7.8209  476.574   10.968 -7.954010 13.47104  0.97 
1 1 1    3   17    4 o  314.084   6.1940  649.000   25.584   84.000  599.395   32.603  728.498   41.274  298.805   8.1348  329.363   9.3428 -30.55792 12.38798  0.92 
1 1 1    3   17    5 o  291.006   5.9941  580.945   21.840  347.800  605.149   26.800  533.097   37.682  300.287   6.6540  281.725   9.9719 18.56223 11.98812  0.98 
1 1 1    3   17    6 o  927.508   8.2460  5781.26  102.585  325.600  5748.05  144.794  5814.73  145.360  924.831   11.673  930.184   11.651 -5.352661 16.49200  0.99 
1 1 1    3   17    7 o  446.011   5.8444  1333.07   34.590   66.900  1351.68   53.098  1319.35   45.591  448.678   8.8230  443.343   7.6668 5.335266 11.68872  0.92 
1 1 1    3   17    8 o  769.396   7.8144  3979.87   79.799  265.500  3959.07  121.826  3995.50  105.609  767.531   11.834  771.260   10.209 -3.728882 15.62871  0.98 
1 1 1    3   17    9 o  193.611   5.2484  251.604   13.627  312.900  251.510   19.472  251.694   19.076  193.574   7.4995  193.648   7.3444 -0.7435608E-01 10.49681  0.33 
1 1 1    3   17   10 o  584.998   7.1011  2297.12   55.695  338.100  2394.59   79.831  2204.69   77.739  597.086   9.9680  572.909   10.116 24.17725 14.20224  0.96 
1 1 1    3   17   11 f  368.214   5.4849  910.708   26.821  118.600  914.081   35.552  906.252   40.859  369.032   7.1825  367.397   8.2915 1.634888 10.96982  0.96 
1 1 1    3   17   12 o  604.429   7.7178  2476.59   58.989  222.800  2521.20   72.591  2389.85  101.218  612.725   8.8326  596.132   12.659 16.59296 15.43567  0.98 
1 1 1    3   17   13 o  674.922   7.2001  3062.14   64.495   37.900  3070.61   85.318  3050.85   98.521  676.105   9.4081  673.740   10.902 2.364990 14.40029  0.98 
1 1 1    3   17   14 o  537.012   6.3516  1937.26   45.296  138.100  1935.25   69.074  1938.77   59.997  536.710   9.5952  537.315   8.3248 -0.6045532 12.70316  0.74 
1 1 1    3   17   15 o  377.658   5.5387  958.045   27.781  309.000  954.888   42.322  960.436   36.826  377.079   8.3677  378.237   7.2589 -1.157593 11.07743  0.97 
1 1 1    3   17   16 o  575.572   6.6062  2223.24   50.479  157.100  2209.34   66.684  2241.89   77.252  573.537   8.6683  577.607   9.9714 -4.070374 13.21241  0.97 
1 1 1    3   17   17 o  115.670   5.2689   88.428   8.1073   71.100   78.718   10.672  101.680   12.468  108.280   7.3479  123.060   7.5534 -14.77919 10.53781  0.84 
1 1 1    3   17   18 o   72.471   5.9974   35.476   5.7712  332.800   33.757   8.6827   36.836   7.7245   70.881   9.1328   74.061   7.7760 -3.180336 11.99475  0.34 
1 1 1    3   17   19 o  343.438   6.4818  793.296   29.201  109.000  790.044   46.370  795.434   37.591  342.776   10.086  344.100   8.1448 -1.323486 12.96369  0.78 
1 1 1    3   17   20 o  528.667   6.7690  1878.84   47.998  331.600  1881.03   68.111  1876.69   67.650  528.968   9.5999  528.366   9.5457 0.6024170 13.53803  0.93 
1 1 1    3   17   21 o  224.179   5.7484  339.406   16.371  130.500  343.227   20.205  332.105   27.932  226.091   6.6628  222.268   9.3692 3.823166 11.49672  0.88 
1 1 1    3   17   22 o  192.194   5.0105  247.446   12.835  185.700  242.281   17.131  254.055   19.379  189.930   6.7244  194.458   7.4299 -4.528381 10.02102  0.86 
1 1 1    3   17   23 o  422.552   5.8016  1203.70   32.559  285.700  1226.95   43.359  1173.64   49.302  427.316   7.5650  417.788   8.7980 9.527863 11.60322  0.96 
1 1 1    3   17   24 o   90.072   15.579   57.517   18.527  310.100   57.185   28.385   57.762   24.454   89.796   23.349   90.349   20.633 -0.5527802 31.15897  0.65 
1 1 1    3   17   25 o  258.328   4.8397  448.458   16.769  297.200  445.471   23.691  451.457   23.739  257.464   6.8603  259.191   6.8284 -1.726501 9.679447  0.89 
1 1 1    3   17   26 o  313.931   5.3782  662.737   22.397  225.500  662.452   34.306  662.948   29.568  313.810   8.1503  314.051   7.0193 -0.2411804 10.75634  0.93 
1 1 1    3   17   27 o  203.044   5.1451  277.770   13.828  ?   274.322   21.285  280.288   18.190  201.902   7.8598  204.185   6.6416 -2.283386 10.29014     ? 
1 1 1    3   17   28 o  192.021   5.2080  250.562   13.197  ?   263.711   17.455  233.018   20.163  198.026   6.5716  186.016   8.0813 12.01065 10.41600     ? 
1 1 1    3   17   29 o  203.199   5.7188  273.328   14.806  ?   263.257   18.127  293.516   25.664  197.805   6.8322  208.592   9.1728 -10.78740 11.43762     ? 
1 1 1    3   17   30 o  457.166   5.5657  1408.67   34.127  ?   1426.35   48.410  1391.19   48.118  460.027   7.8456  454.305   7.8965 5.721191 11.13138     ? 
1 1 1    3   17   31 o  216.094   5.4562  314.973   15.814  ?   311.974   22.419  317.943   22.309  215.061   7.7718  217.127   7.6603 -2.065674 10.91241     ? 
1 1 1    3   17   32 o   82.950   5.6854   45.698   6.2731  ?    53.298   9.6290   40.093   8.2687   88.841   8.0806   77.059   8.0000 11.78239 11.37083     ? 
1 1 1    3   17   33 o  123.092   4.9565  102.439   8.1581  ?    93.306   11.546  111.544   11.528  117.568   7.3219  128.616   6.6827 -11.04750 9.913041     ? 
1 1 1    3   17   34 o   72.551   6.8172   33.891   6.3578  ?    29.748   7.7677   42.300   11.066   66.262   8.7399   78.841   10.465 -12.57907 13.63441     ? 
1 1 1    3   17   35 o   19.570   6.1677  -2.3804   3.3813  ?   -5.1508   4.9233   0.0930   4.6519   17.524   8.2307   21.616   9.1880 -4.092001 12.33544     ? 
1 1 1    3   17   36 o   66.683   6.5928   29.995   5.7903  ?    31.777   9.2048   28.829   7.4485   68.222   10.059   65.144   8.5246 3.078758 13.18550     ? 
1 1 1    3   17   37 o  162.386   4.8832  178.885   10.608  ?   163.773   14.984  194.066   15.019  155.433   7.1874  169.338   6.6123 -13.90462 9.766331     ? 
1 1 1    3   17   38 o   98.903   5.4171   67.435   7.0248  ?    51.239   9.9217   83.715   9.9474   86.664   8.5354  111.142   6.6728 -24.47797 10.83421     ? 
1 1 1    3   17   39 o  105.376   5.5610   74.539   7.7941  ?    84.733   12.008   67.117   10.246  111.473   8.0309   99.278   7.6943 12.19534 11.12194     ? 
1 1 1    3   17   40 o  155.532   5.3861  166.064   11.075  ?   158.632   16.943  171.609   14.634  152.226   8.2983  158.839   6.8686 -6.613159 10.77215     ? 
1 1 1    3   17   41 o   36.394   8.6654   8.8679   5.0219  ?    10.102   6.5421   7.0970   7.8358   37.955   11.695   34.832   12.790 3.123222 17.33084     ? 
1 1 1    3   17   42 o   87.070   6.8964   52.318   7.6061  ?    51.812   9.3256   53.323   13.146   86.911   7.9998   87.229   11.236 -0.3178406 13.79271     ? 
1 1 1    3   17   43 o   29.043   7.9963   4.0559   4.4846  ?    4.3967   6.3262   3.7117   6.3582   29.439   11.342   28.648   11.275 0.7907581 15.99269     ? 
1 1 1    3   17   44 o   64.358   7.9015   30.178   6.3410  ?    28.586   10.516   31.087   7.9484   61.860   13.083   66.857   8.8636 -4.997223 15.80299     ? 
1 1 1    3   17   45 o   24.200   7.2708   0.6575   4.0989  ?    1.4106   6.1268   0.0473   5.5148   25.460   10.668   22.940   9.8822 2.519674 14.54169     ? 
1 1 1    3   17   46 o   26.584   7.7718   1.9768   4.5042  ?    1.1031   6.1103   3.0166   6.6657   25.126   10.597   28.042   11.371 -2.916138 15.54368     ? 
1 1 1    3   17   47 o   67.787   7.1321   33.103   6.3884  ?    33.896   8.4260   32.032   9.7973   69.164   9.0827   66.411   10.999 2.752731 14.26425     ? 
1 1 1    3   17   48 o   33.295   8.5450   7.3891   4.9296  ?    6.7849   6.9223   8.0108   7.0217   32.461   12.004   34.129   12.164 -1.667423 17.09005     ? 
1 1 1    3   17   49 o   19.184   6.4407  -9.0124   4.3811  ?   -1.4105   6.9822 -13.9490   5.6266   23.960   10.689   14.408   7.1879 9.551633 12.88139     ? 
1 1 1    3   17   50 o   59.411   7.8479   27.743   6.0021  ?    20.232   8.6410   34.744   8.3432   49.786   12.852   69.036   9.0101 -19.25040 15.69580     ? 
1 1 1    3   17   51 o   17.576   5.9512  -8.2998   4.1921  ?  -15.0128   6.2192  -2.7099   5.6751   15.039   7.5110   20.112   9.2331 -5.073383 11.90235     ? 
1 1 1    3   17   52 o   62.750   8.4069   32.683   6.7579  ?    26.750   10.235   37.270   8.9985   55.286   13.835   70.214   9.5548 -14.92723 16.81384     ? 
1 1 1    3   18    0 o  666.253   11.506  3001.51   96.861  270.000  2947.67  166.687  3028.96  119.017  661.290   18.827  671.216   13.231 -0.000000 0.000000  1.00 
1 1 1    3   18    1 o  1121.79   11.637  8367.99  164.421  210.700  8780.45  290.247  8173.08  199.523  1141.15   18.963  1102.43   13.493 38.71179 23.27346  0.99 
1 1 1    3   18    2 o  639.464   6.9758  2752.61   59.218  291.100  2791.43   78.632  2701.73   90.011  644.756   9.0924  634.172   10.582 10.58453 13.95163  0.98 
1 1 1    3   18    3 o  441.196   6.9155  1293.19   40.116  199.000  1239.62   51.376  1376.87   64.214  429.670   8.9146  452.722   10.575 -23.05148 13.83097  0.91 
1 1 1    3   18    4 o  714.487   8.5090  3459.57   76.938  127.400  3518.94   94.731  3344.52  131.872  723.839   9.7572  705.136   13.943 18.70258 17.01797  0.97 
1 1 1    3   18    5 o  828.683   8.7812  4615.54   97.588  127.300  4733.60  139.081  4501.06  136.965  839.128   12.357  818.238   12.480 20.89020 17.56248  0.99 
1 1 1    3   18    6 o  387.685   5.5782  1009.66   28.685  113.000  1004.50   43.906  1013.50   37.888  386.791   8.4629  388.578   7.2694 -1.787537 11.15644  0.93 
1 1 1    3   18    7 o  275.887   5.1603  511.773   18.867  288.500  505.204   28.914  516.644   24.898  274.323   7.8582  277.451   6.6905 -3.127808 10.32053  0.39 
1 1 1    3   18    8 o  129.081   5.2826  111.753   9.1419   76.500  115.276   13.168  108.476   12.702  131.042   7.4918  127.119   7.4496 3.923340 10.56520  0.96 
1 1 1    3   18    9 o  286.147   5.1508  549.347   19.588   20.300  547.396   25.981  551.916   29.818  285.577   6.7827  286.717   7.7535 -1.139954 10.30155  0.87 
1 1 1    3   18   10 o  547.009   7.2787  2013.63   50.358   78.500  2019.56   61.739  2001.84   87.046  548.395   8.3935  545.622   11.894 2.773193 14.55748  0.96 
1 1 1    3   18   11 o  532.655   6.7677  1906.14   48.344   99.300  1950.81   68.563  1861.98   68.177  538.869   9.4860  526.441   9.6552 12.42798 13.53544  0.95 
1 1 1    3   18   12 o  209.295   5.3247  294.163   14.944  350.400  297.485   20.961  290.730   21.311  210.500   7.4239  208.090   7.6353 2.410004 10.64950  0.15 
1 1 1    3   18   13 o  474.100   6.0136  1512.91   37.856   29.400  1485.27   57.495  1534.07   50.297  470.217   9.1161  477.982   7.8453 -7.765198 12.02714  0.91 
1 1 1    3   18   14 o  267.884   5.1351  478.674   18.305  256.000  505.582   27.990  458.562   24.198  274.406   7.6046  261.362   6.9025 13.04425 10.27012  0.67 
1 1 1    3   18   15 o  307.392   5.2924  633.287   21.607  350.700  626.240   28.552  642.732   33.056  305.419   6.9697  309.365   7.9662 -3.945984 10.58475  0.87 
1 1 1    3   18   16 o  573.902   6.6266  2219.33   50.478   90.700  2255.46   67.035  2172.00   76.713  579.404   8.6257  568.400   10.062 11.00427 13.25325  0.96 
1 1 1    3   18   17 o  651.173   6.5391  2850.03   57.112   65.700  2874.39   80.995  2825.93   80.544  653.943   9.2341  648.403   9.2611 5.539490 13.07812  0.97 
1 1 1    3   18   18 o  187.124   5.7419  235.913   13.546  165.400  233.215   23.530  237.251   16.567  186.266   9.4183  187.981   6.5705 -1.715332 11.48372  0.80 
1 1 1    3   18   19 o  302.124   5.3050  614.489   21.246  271.800  603.776   32.488  622.495   28.084  299.780   8.0796  304.467   6.8769 -4.686371 10.60995  0.88 
1 1 1    3   18   20 o  365.607   5.5325  899.823   26.856  269.400  909.800   35.648  886.727   40.840  368.009   7.2219  363.206   8.3831 4.803253 11.06490  0.94 
1 1 1    3   18   21 f  397.960   6.0621  1064.74   32.358  286.900  1070.77   45.819  1058.74   45.704  399.086   8.5595  396.835   8.5866 2.251007 12.12420  0.97 
1 1 1    3   18   22 o   91.750   5.1721   56.752   6.3333  171.500   63.245   8.9547   50.253   8.9584   97.029   6.8806   86.472   7.7238 10.55693 10.34410  0.58 
1 1 1    3   18   23 o  294.362   4.9020  582.295   19.354  333.200  582.251   27.421  582.338   27.321  294.350   6.9455  294.375   6.9193 -0.2432251E-01 9.803907  0.42 
1 1 1    3   18   24 o  138.063   4.8893  128.125   9.0530  281.000  126.826   12.867  129.398   12.739  137.367   6.9837  138.759   6.8448 -1.391968 9.778694  0.75 
1 1 1    3   18   25 o  330.134   5.0192  732.786   22.225  ?   737.815   31.535  727.823   31.327  331.259   7.0975  329.008   7.0989 2.251007 10.03834     ? 
1 1 1    3   18   26 o  268.257   5.2786  486.630   18.741  ?   468.709   28.658  500.021   24.772  263.841   8.0980  272.673   6.7733 -8.832916 10.55724     ? 
1 1 1    3   18   27 o  354.740   5.1377  846.798   24.440  ?   872.244   34.770  821.948   34.360  360.018   7.2004  349.462   7.3305 10.55579 10.27532     ? 
1 1 1    3   18   28 f  276.267   6.0126  518.576   20.987  ?   526.767   25.793  502.532   36.099  279.773   6.8734  272.760   9.8672 7.013336 12.02518     ? 
1 1 1    3   18   29 o  113.451   5.2106   86.059   7.8915  ?    80.031   10.551   93.713   11.889  108.987   7.2175  117.914   7.5174 -8.926140 10.42128     ? 
1 1 1    3   18   30 f  215.518   5.4662  313.315   15.801  ?   316.379   22.420  310.291   22.273  216.567   7.7181  214.470   7.7425 2.097458 10.93233     ? 
1 1 1    3   18   31 o  112.732   5.3402   86.480   7.9925  ?    92.032   10.791   79.733   11.895  116.834   6.8863  108.631   8.1639 8.203316 10.68037     ? 
1 1 1    3   18   32 f  250.638   5.5613  424.421   18.687  ?   442.470   26.649  406.960   26.212  255.903   7.7641  245.372   7.9643 10.53122 11.12253     ? 
1 1 1    3   18   33 o  127.767   6.1802  114.962   9.8429  ?   123.894   12.174   98.104   16.726  135.492   6.6989  120.042   10.388 15.45006 12.36047     ? 
1 1 1    3   18   34 o  156.860   6.1173  169.691   11.972  ?   174.730   14.606  159.376   20.898  160.825   6.7710  152.895   10.190 7.929840 12.23469     ? 
1 1 1    3   18   35 o  143.031   5.4658  141.105   10.250  ?   125.163   15.713  152.913   13.524  135.684   8.6340  150.378   6.7049 -14.69397 10.93167     ? 
1 1 1    3   18   36 o   59.495   7.7200   25.239   5.9217  ?    21.333   8.8553   28.398   7.9644   54.493   12.395   64.497   9.2064 -10.00381 15.43999     ? 
1 1 1    3   18   37 o  157.148   4.9128  167.549   10.355  ?   168.904   14.672  166.204   14.617  157.785   6.9325  156.511   6.9628 1.274475 9.825545     ? 
1 1 1    3   18   38 o   70.723   6.2004   34.307   5.8649  ?    31.959   8.3936   36.546   8.1983   68.288   9.1639   73.158   8.3549 -4.869225 12.40082     ? 
1 1 1    3   18   39 o  141.423   5.4542  138.092   10.173  ?   126.731   15.482  146.724   13.496  135.981   8.4884  146.865   6.8513 -10.88440 10.90839     ? 
1 1 1    3   18   40 o   69.601   6.5597   34.438   5.7551  ?    24.684   8.1694   44.047   8.1087   58.832   10.749   80.369   7.5221 -21.53685 13.11940     ? 
1 1 1    3   18   41 o   92.989   6.0444   58.170   7.4524  ?    50.312   9.7036   69.470   11.636   85.529   8.4585  100.449   8.6367 -14.92013 12.08881     ? 
1 1 1    3   18   42 o  119.536   5.5565   98.312   8.8722  ?    97.367   11.993   99.454   13.186  119.037   7.5111  120.034   8.1903 -0.9972153 11.11298     ? 
1 1 1    3   18   43 o   87.404   6.1500   53.539   7.1140  ?    49.282   10.692   56.921   9.5295   83.971   9.4929   90.837   7.8214 -6.865791 12.29995     ? 
1 1 1    3   18   44 o   86.231   6.3035   52.874   7.1547  ?    47.389   10.837   57.112   9.5260   81.779   9.8794   90.683   7.8318 -8.904861 12.60709     ? 
1 1 1    3   18   45 o   28.092   7.7056   2.4203   4.4839  ?    8.0044   6.6030  -2.3583   6.1082   34.231   11.827   21.953   9.8801 12.27817 15.41111     ? 
1 1 1    3   18   46 f   64.501   8.0921   30.802   6.5717  ?    31.021   8.2841   30.430   10.794   66.112   9.3420   62.889   13.216 3.222382 16.18428     ? 
1 1 1    3   18   47 o   32.192   8.1808   5.8361   5.1803  ?    11.693   6.7193  -2.7460   8.1337   39.304   11.800   25.080   11.334 14.22413 16.36150     ? 
1 1 1    3   18   48 o   52.748   7.8838   21.068   5.5513  ?    28.669   8.0056   14.028   7.7044   63.088   9.4606   42.408   12.614 20.68021 15.76753     ? 
1 1 1    3   18   49 o   31.071   8.6049   5.8150   5.0894  ?    6.6890   8.3003   5.2884   6.4426   32.668   12.874   29.475   11.421 3.192410 17.20982     ? 
1 1 1    3   18   50 f   39.980   8.5767   12.930   5.1441  ?    16.858   7.3864   9.2307   7.1682   45.396   11.963   34.565   12.294 10.83149 17.15333     ? 
1 1 1    3   18   51 o   24.602   7.6556   0.4039   4.8409  ?    0.0898   7.5367   0.6245   6.3159   25.262   11.197   23.942   10.443 1.319847 15.31127     ? 
1 1 1    3   18   52 o   36.636   8.7797   11.654   5.3267  ?    7.8561   7.5160   15.487   7.5502   31.679   12.319   41.594   12.513 -9.914764 17.55942     ? 
1 1 1    3   19    0 o  263.532   8.2360  470.755   27.427   90.000  463.750   46.879  474.402   33.820  261.720   13.435  265.344   9.5303 -0.000000 0.000000  1.00 
1 1 1    3   19    1 o  529.573   6.3082  1880.84   44.355  311.000  1864.65   58.586  1902.59   67.895  526.958   8.2888  532.187   9.5115 -5.228210 12.61638  0.98 
1 1 1    3   19    2 o  1006.98   10.337  6748.66  125.777  230.500  6648.29  148.034  7009.21  238.508  994.518   11.097  1019.45   17.443 -24.93439 20.67365  0.99 
1 1 1    3   19    3 o  865.852   8.0687  5004.27   90.585  231.000  4903.69  113.778  5178.39  149.706  854.309   9.9293  877.394   12.721 -23.08588 16.13734  0.98 
1 1 1    3   19    4 o  380.337   6.0243  964.463   27.802  266.400  955.186   32.848  987.892   52.202  377.245   6.4918  383.429   10.150 -6.183929 12.04867  0.67 
1 1 1    3   19    5 o  133.075   4.9614  119.006   8.7263   64.200  119.639   11.423  118.118   13.523  133.512   6.3788  132.639   7.6010 0.8727570 9.922884  0.86 
1 1 1    3   19    6 o   87.600   5.4852   52.862   6.2599  254.800   59.033   8.2575   44.523   9.5987   93.782   6.5646   81.418   8.7895 12.36354 10.97039  0.81 
1 1 1    3   19    7 o  409.973   6.0769  1128.85   33.416  220.100  1118.84   47.251  1138.87   47.262  408.152   8.6311  411.794   8.5567 -3.641907 12.15376  0.83 
1 1 1    3   19    8 o  573.153   7.4359  2201.06   53.887  207.400  2187.59   65.896  2228.25   93.626  570.718   8.6082  575.588   12.127 -4.869385 14.87183  0.97 
1 1 1    3   19    9 o  856.752   8.4255  4906.86   95.671  160.500  4752.94  125.104  5123.67  148.477  840.826   11.093  872.677   12.685 -31.85077 16.85093  0.97 
1 1 1    3   19   10 o  218.322   5.0259  318.300   14.574   0.0000  308.513   19.180  331.671   22.417  214.385   6.6701  222.259   7.5197 -7.873917 10.05173  0.94 
1 1 1    3   19   11 o  417.452   7.3887  1184.49   40.405  308.400  1238.69   52.518  1105.87   63.248  429.398   9.1184  405.505   11.629 23.89359 14.77738  0.95 
1 1 1    3   19   12 o  370.438   5.5231  923.953   27.165  142.500  903.783   41.223  939.436   36.117  366.817   8.3785  374.058   7.1986 -7.240723 11.04623  0.95 
1 1 1    3   19   13 o  620.573   6.8760  2591.08   56.641  144.600  2605.81   75.020  2571.54   86.381  622.731   8.9816  618.415   10.414 4.315186 13.75202  0.95 
1 1 1    3   19   14 o  151.616   5.0748  153.591   10.227  274.000  148.845   13.492  160.002   15.680  148.889   6.7562  154.344   7.5742 -5.455566 10.14961  0.54 
1 1 1    3   19   15 o  204.894   4.6885  281.948   12.868   31.700  263.373   18.084  301.000   18.315  198.050   6.8075  211.738   6.4488 -13.68803 9.377012  0.86 
1 1 1    3   19   16 o  453.457   5.5032  1380.94   33.462  260.400  1335.02   47.002  1428.13   47.649  445.807   7.8603  461.106   7.7042 -15.29883 11.00636  0.86 
1 1 1    3   19   17 o  344.146   6.1620  793.942   26.805  353.900  802.414   46.582  789.748   32.774  345.388   10.055  342.904   7.1258 2.483459 12.32410  0.87 
1 1 1    3   19   18 o   96.675   6.5190   63.541   8.2023  164.600   59.895   13.106   65.890   10.517   94.334   10.358   99.016   7.9185 -4.682167 13.03796  0.20 
1 1 1    3   19   19 o  518.736   6.3199  1817.61   43.530  171.200  1747.73   65.712  1872.25   58.108  509.703   9.6118  527.769   8.2085 -18.06674 12.63984  0.79 
1 1 1    3   19   20 o   73.780   6.3408   36.516   6.2660  185.400   34.115   8.6261   39.199   9.1172   71.217   9.0303   76.343   8.9036 -5.125732 12.68153  0.86 
1 1 1    3   19   21 o   88.011   5.7519   52.897   6.6799   90.400   46.085   9.9597   58.467   9.0057   82.754   8.9729   93.268   7.1988 -10.51334 11.50371  0.19 
1 1 1    3   19   22 o  388.840   6.0184  1017.27   31.389  275.800  1019.27   44.478  1015.29   44.303  389.219   8.5198  388.461   8.5028 0.7583618 12.03682  0.94 
1 1 1    3   19   23 o  156.089   5.0940  163.965   10.569  ?   162.693   16.027  164.944   14.059  155.525   7.6828  156.653   6.6912 -1.127548 10.18806     ? 
1 1 1    3   19   24 o  262.295   5.2218  463.233   18.196  ?   460.275   27.664  465.489   24.157  261.497   7.8871  263.093   6.8456 -1.595551 10.44361     ? 
1 1 1    3   19   25 o  322.133   5.0093  698.260   21.642  ?   686.422   30.622  710.073   30.589  319.396   7.1480  324.870   7.0200 -5.474701 10.01869     ? 
1 1 1    3   19   26 o  157.035   5.1972  166.300   10.782  ?   164.317   16.709  167.715   14.115  156.178   7.9765  157.892   6.6647 -1.713226 10.39436     ? 
1 1 1    3   19   27 o  224.469   5.0876  338.347   15.206  ?   331.416   20.221  347.365   23.067  221.883   6.7945  227.055   7.5742 -5.172791 10.17513     ? 
1 1 1    3   19   28 o   77.407   5.9583   40.068   6.1260  ?    37.863   8.0324   43.135   9.4713   74.911   7.9942   79.903   8.8373 -4.991898 11.91661     ? 
1 1 1    3   19   29 o  143.905   5.1089  138.771   9.7873  ?   146.393   14.933  133.032   12.959  147.312   7.5576  140.499   6.8764 6.812347 10.21780     ? 
1 1 1    3   19   30 o   80.440   5.4891   43.732   5.9186  ?    42.801   8.4646   44.623   8.2788   79.590   7.9291   81.291   7.5928 -1.701538 10.97822     ? 
1 1 1    3   19   31 o   70.220   6.2896   33.711   5.8449  ?    31.215   8.8225   35.664   7.8029   67.816   9.6992   72.625   8.0102 -4.809311 12.57924     ? 
1 1 1    3   19   32 o  116.149   5.0123   91.141   7.8002  ?    96.865   11.121   85.599   10.943  119.757   6.9235  112.540   7.2496 7.217590 10.02451     ? 
1 1 1    3   19   33 o  124.574   6.0544  104.151   9.5280  ?   101.871   11.604  108.870   16.694  122.745   7.0480  126.403   9.8463 -3.658150 12.10886     ? 
1 1 1    3   19   34 o  183.520   4.7918  227.942   11.790  ?   219.923   16.668  235.973   16.679  180.260   6.8937  186.780   6.6576 -6.519241 9.583651     ? 
1 1 1    3   19   35 o  125.085   5.3919  105.149   8.9512  ?   113.642   13.891   99.119   11.705  129.279   8.0110  120.892   7.2189 8.387276 10.78372     ? 
1 1 1    3   19   36 f  151.946   6.6788  157.626   12.939  ?   156.181   15.966  160.390   22.084  151.444   7.8601  152.448   10.800 -1.004669 13.35753     ? 
1 1 1    3   19   37 o  153.865   4.9611  161.047   10.208  ?   146.170   14.377  176.174   14.497  146.604   7.3112  161.126   6.7080 -14.52159 9.922191     ? 
1 1 1    3   19   38 o   90.711   5.4545   56.271   6.6278  ?    53.646   9.4454   58.817   9.3024   88.573   7.9505   92.848   7.4696 -4.275192 10.90895     ? 
1 1 1    3   19   39 o   67.986   7.2569   32.872   6.3408  ?    28.203   9.3764   36.806   8.6073   62.723   11.572   73.249   8.7607 -10.52687 14.51380     ? 
1 1 1    3   19   40 o  149.079   5.3530  150.765   10.654  ?   136.471   14.280  168.712   16.001  141.195   7.5403  156.964   7.6001 -15.76955 10.70598     ? 
1 1 1    3   19   41 o  169.326   6.0013  192.004   13.032  ?   177.853   15.979  220.119   22.522  160.927   7.4028  177.725   9.4479 -16.79787 12.00268     ? 
1 1 1    3   19   42 o   88.580   5.9924   54.066   7.0975  ?    49.659   9.6048   59.366   10.534   84.634   8.4610   92.527   8.4882 -7.892975 11.98486     ? 
1 1 1    3   19   43 o   84.928   7.9377   55.097   8.1972  ?    41.334   12.951   64.295   10.588   73.810   13.582   96.046   8.2187 -22.23626 15.87530     ? 
1 1 1    3   19   44 o   80.217   6.4023   45.274   6.8553  ?    45.975   9.3025   44.440   10.141   81.094   8.5524   79.340   9.5296 1.754051 12.80461     ? 
1 1 1    3   19   45 o   62.046   7.9170   29.219   6.2369  ?    33.383   8.2352   23.617   9.5509   68.760   8.9292   55.331   13.076 13.42885 15.83409     ? 
1 1 1    3   19   46 o   26.182   7.5613   2.3044   4.2648  ?    0.3734   6.0096   4.2636   6.0532   23.989   10.325   28.376   11.049 -4.386917 15.12268     ? 
1 1 1    3   19   47 o   14.459   5.0449 -10.7905   3.5282  ?  -14.2750   4.9822  -7.2850   4.9971   12.934   6.4970   15.985   7.7196 -3.050982 10.08977     ? 
1 1 1    3   19   48 o   84.602   6.7122   53.350   7.3842  ?    49.033   11.619   56.275   9.5639   80.641   10.742   88.563   8.0511 -7.922401 13.42450     ? 
1 1 1    3   19   49 o   37.019   8.7110   10.908   5.0831  ?    12.513   7.3127   9.4079   7.0705   39.174   12.410   34.863   12.228 4.310722 17.42197     ? 
1 1 1    3   19   50 o   39.607   8.8626   13.097   5.3387  ?    11.008   7.7775   14.958   7.3414   36.798   12.829   42.417   12.231 -5.618896 17.72515     ? 
1 1 1    3   19   51 o   25.585   7.9939   1.1655   5.4241  ?   -0.6114   7.9759   2.6944   7.3983   24.646   11.173   26.525   11.436 -1.878702 15.98784     ? 
1 1 1    3   20    0 o  783.873   12.776  4168.24  126.689  270.000  4226.01  156.029  4056.47  217.041  792.551   14.689  775.195   20.908 0.000000 0.000000  1.00 
1 1 1    3   20    1 f  239.788   5.0613  385.688   16.119   83.200  388.283   24.617  383.740   21.327  240.477   7.6319  239.100   6.6501 1.377563 10.12269  0.97 
1 1 1    3   20    2 f  366.703   5.4897  898.541   26.729  122.100  873.505   35.158  932.828   41.144  360.708   7.2668  372.699   8.2305 -11.99136 10.97937  0.87 
1 1 1    3   20    3 o  564.805   6.9645  2143.56   52.760  195.800  2165.16   74.762  2122.13   74.466  567.642   9.8193  561.967   9.8792 5.674866 13.92904  0.94 
1 1 1    3   20    4 o  275.507   5.8432  510.741   20.357  319.100  512.721   24.956  506.803   35.189  276.371   6.7323  274.643   9.5524 1.728027 11.68643  0.94 
1 1 1    3   20    5 o  206.988   15.315  308.955   32.918  266.900  321.264   36.852  260.353   73.228  218.512   12.573  195.463   27.931 23.04918 30.63047  0.93 
1 1 1    3   20    6 o  379.981   8.3145  998.193   33.774  207.500  1016.81   37.904  926.453   74.402  389.163   7.2616  370.800   14.960 18.36264 16.62894  0.73 
1 1 1    3   20    7 o  386.926   5.6086  1006.92   28.784  358.000  1015.74   38.069  995.153   43.981  388.947   7.2973  384.905   8.5190 4.042084 11.21712  0.96 
1 1 1    3   20    8 o  687.459   7.2949  3180.32   66.565   47.500  3199.13   88.157  3155.37  101.527  689.949   9.5261  684.968   11.051 4.980347 14.58980  0.98 
1 1 1    3   20    9 o  391.299   5.9999  1028.72   31.489  328.200  1032.62   44.380  1024.77   44.686  392.050   8.4396  390.549   8.5303 1.500488 11.99976  0.87 
1 1 1    3   20   10 o  205.963   5.3736  284.882   14.844  169.900  280.229   20.861  289.654   21.126  204.260   7.6141  207.667   7.5846 -3.407593 10.74715  0.34 
1 1 1    3   20   11 o  636.019   6.9727  2721.83   58.880   84.100  2733.87   78.012  2705.90   89.754  637.772   9.1195  634.266   10.550 3.506226 13.94531  0.98 
1 1 1    3   20   12 o  153.280   5.8244  163.089   11.193  331.200  174.203   13.863  142.279   18.971  161.083   6.4164  145.476   9.7223 15.60654 11.64874  0.44 
1 1 1    3   20   13 o  185.889   5.0188  229.602   12.407  158.500  214.496   16.320  250.294   19.100  178.729   6.8076  193.048   7.3762 -14.31857 10.03751  0.86 
1 1 1    3   20   14 f  554.517   5.9949  2066.51   44.588   54.400  2080.79   63.175  2052.34   62.939  556.427   8.4647  552.607   8.4913 3.820557 11.98972  0.84 
1 1 1    3   20   15 o  226.464   5.4168  344.753   16.447  104.700  337.068   23.405  352.250   23.118  223.963   7.7912  228.966   7.5276 -5.003311 10.83364  0.69 
1 1 1    3   20   16 o   61.539   8.7796   27.253   6.2440  224.300   23.396   12.242   28.610   7.2593   57.838   15.476   65.239   8.2959 -7.401283 17.55911  0.77 
1 1 1    3   20   17 o  241.828   5.8513  392.381   17.870  289.300  395.333   31.085  390.924   21.839  242.411   9.5603  241.245   6.7491 1.165878 11.70258  0.46 
1 1 1    3   20   18 o  131.059   6.1144  114.858   10.682  110.800  121.330   16.193  109.872   14.213  134.293   8.9899  127.825   8.2900 6.468399 12.22877  0.51 
1 1 1    3   20   19 o  187.340   5.6046  232.973   13.439   19.500  226.161   16.564  246.095   22.989  183.456   6.7315  191.224   8.9629 -7.768066 11.20923  0.76 
1 1 1    3   20   20 o  110.553   5.3137   81.620   7.8316  323.800   87.029   11.880   77.461   10.415  113.760   7.7855  107.345   7.2338 6.415207 10.62739  0.71 
1 1 1    3   20   21 o   75.799   5.5479   38.701   5.6277  ?    35.619   7.9429   41.807   7.9746   72.756   8.1393   78.841   7.5411 -6.085541 11.09579     ? 
1 1 1    3   20   22 o  239.647   4.7625  386.196   15.308  ?   389.019   21.650  383.373   21.648  240.525   6.7107  238.769   6.7596 1.756546 9.525001     ? 
1 1 1    3   20   23 o  344.628   5.0678  799.164   23.426  ?   800.200   33.126  798.127   33.132  344.852   7.1616  344.404   7.1722 0.4485779 10.13552     ? 
1 1 1    3   20   24 o  215.425   4.7332  312.207   13.675  ?   318.514   19.387  305.962   19.291  217.595   6.6427  213.255   6.7443 4.340820 9.466332     ? 
1 1 1    3   20   25 o  343.478   5.4870  795.120   24.990  ?   793.807   38.326  796.091   32.959  343.108   8.3280  343.847   7.1464 -0.7388916 10.97393     ? 
1 1 1    3   20   26 o  293.698   5.6533  581.677   22.263  ?   603.473   31.813  560.760   31.165  299.101   7.9299  288.294   8.0596 10.80692 11.30662     ? 
1 1 1    3   20   27 o   95.255   5.5203   60.025   6.9804  ?    52.790   9.1163   70.278   10.853   88.461   7.6832  102.048   7.9288 -13.58721 11.04067     ? 
1 1 1    3   20   28 o  260.267   5.5812  457.569   19.481  ?   463.834   27.457  451.218   27.644  262.080   7.8108  258.453   7.9743 3.626434 11.16236     ? 
1 1 1    3   20   29 o   78.993   5.9301   42.427   6.2098  ?    40.694   9.4240   43.757   8.2555   77.502   9.0656   80.484   7.6473 -2.981766 11.86028     ? 
1 1 1    3   20   30 o  246.843   4.8368  411.196   16.013  ?   418.387   22.808  404.206   22.486  248.973   6.8299  244.713   6.8505 4.260315 9.673553     ? 
1 1 1    3   20   31 o  189.653   5.7670  244.119   13.918  ?   242.492   23.734  244.971   17.183  188.858   9.3695  190.448   6.7266 -1.590012 11.53408     ? 
1 1 1    3   20   32 o  127.798   5.7305  111.209   9.7847  ?   118.932   13.603  102.929   14.085  132.491   7.6545  123.104   8.5303 9.386543 11.46106     ? 
1 1 1    3   20   33 o   70.603   7.3660   33.728   6.8097  ?    32.218   8.6510   36.188   11.041   68.696   9.3888   72.511   11.353 -3.814369 14.73190     ? 
1 1 1    3   20   34 o   54.387   8.1574   21.266   5.5947  ?    19.291   9.5538   22.297   6.9019   51.634   13.604   57.141   9.0053 -5.507221 16.31485     ? 
1 1 1    3   20   35 o  130.723   6.1607  117.566   10.126  ?   114.650   17.582  119.013   12.386  129.055   10.157  132.391   6.9752 -3.336670 12.32142     ? 
1 1 1    3   20   36 o  144.788   5.3217  143.652   10.214  ?   136.172   15.439  149.473   13.620  141.226   8.1506  148.350   6.8448 -7.124313 10.64348     ? 
1 1 1    3   20   37 o  107.554   5.2767   78.874   7.6061  ?    83.462   10.907   74.531   10.612  110.624   7.3510  104.484   7.5721 6.139572 10.55344     ? 
1 1 1    3   20   38 o  152.589   5.2685  158.282   10.734  ?   153.834   14.423  163.805   16.071  150.292   7.1545  154.886   7.7358 -4.594238 10.53709     ? 
1 1 1    3   20   39 o  163.327   5.7039  183.162   12.487  ?   187.124   18.070  179.542   17.274  164.967   8.1667  161.688   7.9650 3.279282 11.40775     ? 
1 1 1    3   20   40 o  123.864   5.5052  104.734   9.1064  ?    94.163   12.251  117.788   13.613  116.929   7.8113  130.799   7.7596 -13.87072 11.01031     ? 
1 1 1    3   20   41 o  120.285   5.7109   98.649   9.1264  ?    90.086   11.946  110.653   14.144  114.231   7.7966  126.338   8.3469 -12.10619 11.42184     ? 
1 1 1    3   20   42 o   37.601   8.5432   10.202   4.9019  ?    11.537   7.0580   8.9578   6.8130   39.513   12.143   35.690   12.021 3.822441 17.08632     ? 
1 1 1    3   20   43 o   49.133   8.3748   17.874   5.3956  ?    19.853   8.3971   16.483   7.0417   51.262   12.357   47.004   11.307 4.258797 16.74959     ? 
1 1 1    3   20   44 o   39.753   8.1513   11.911   4.6654  ?    9.5428   6.7930   14.026   6.4185   36.309   11.998   43.198   11.037 -6.888611 16.30251     ? 
1 1 1    3   20   45 f   19.706   6.0620  -6.7399   3.7532  ?  -18.3260   5.4305   3.8559   5.1932   12.694   6.4256   26.718   10.281 -14.02466 12.12410     ? 
1 1 1    3   20   46 o   44.016   8.9239   15.082   5.5228  ?    14.434   7.4583   15.869   8.2176   43.101   12.297   44.931   12.936 -1.829830 17.84779     ? 
1 1 1    3   20   47 o   49.386   8.1938   19.294   5.3364  ?    18.256   7.4792   20.370   7.6163   47.910   11.732   50.862   11.441 -2.951958 16.38753     ? 
1 1 1    3   20   48 f   69.564   7.8726   37.895   6.9752  ?    35.303   10.828   39.734   9.1192   65.841   12.722   73.287   9.2769 -7.446022 15.74512     ? 
1 1 1    3   20   49 o   22.518   7.1716  -1.4534   4.5845  ?   -2.9491   6.7083  -0.1425   6.2799   21.791   10.017   23.245   10.266 -1.454033 14.34323     ? 
1 1 1    3   20   50 o   23.240   7.3247  -0.0556   4.6479  ?   -1.4131   6.7731   1.1525   6.3898   22.482   10.232   23.997   10.484 -1.515692 14.64948     ? 
1 1 1    3   21    0 f  558.532   12.007  2098.94   89.858  270.000  2098.94   89.858   0.0000   0.0000  558.532   12.007  558.532   12.007 -0.000000 0.000000  1.00 
1 1 1    3   21    1 o  340.298   5.7650  777.935   26.312  251.000  763.633   37.084  792.435   37.338  337.145   8.2005  343.451   8.1052 -6.306061 11.53004  0.90 
1 1 1    3   21    2 o  409.851   6.1014  1128.72   33.541  342.400  1136.13   47.507  1121.35   47.361  411.194   8.6137  408.508   8.6436 2.685883 12.20275  0.97 
1 1 1    3   21    3 o  489.822   6.9440  1617.51   42.950   29.400  1626.25   52.607  1600.05   74.381  492.022   7.9714  487.622   11.372 4.399017 13.88796  0.95 
1 1 1    3   21    4 o  403.442   6.4505  1097.06   32.843  192.300  1103.14   40.204  1084.85   56.941  405.280   7.3959  401.604   10.571 3.676056 12.90106  0.56 
1 1 1    3   21    5 o  395.079   6.1436  1040.57   29.386  204.800  1029.75   34.663  1068.21   55.405  391.624   6.5989  398.534   10.365 -6.910126 12.28721  0.94 
1 1 1    3   21    6 o  443.557   6.4923  1328.59   34.803  319.300  1336.85   41.175  1307.91   65.126  446.197   6.8799  440.916   11.012 5.280731 12.98464  0.97 
1 1 1    3   21    7 o  262.161   6.1438  464.577   21.124  353.800  475.596   27.339  448.251   33.277  266.099   7.6597  258.224   9.6079 7.875000 12.28751  0.77 
1 1 1    3   21    8 o  455.945   7.0736  1389.79   42.382  176.900  1359.01   54.428  1437.20   67.549  449.681   9.0238  462.210   10.896 -12.52963 14.14727  0.92 
1 1 1    3   21    9 o  369.623   5.9278  917.899   29.364   46.900  969.590   41.861  867.829   41.200  379.880   8.2156  359.366   8.5474 20.51443 11.85557  0.66 
1 1 1    3   21   10 o   49.720   7.6420   17.039   4.9384  169.500   14.534   6.6045   20.216   7.4372   45.565   10.944   53.876   10.669 -8.311539 15.28397  0.56 
1 1 1    3   21   11 o  534.599   5.8887  1921.00   42.225  164.100  1928.18   59.783  1913.85   59.647  535.596   8.3218  533.601   8.3339 1.995178 11.77736  0.94 
1 1 1    3   21   12 o  225.827   4.6984  342.527   14.230  243.700  349.087   20.173  336.031   20.076  227.981   6.5971  223.673   6.6918 4.308640 9.396859  0.89 
1 1 1    3   21   13 f   84.898   5.6853   48.398   6.4062  300.200   48.759   9.8114   48.129   8.4581   85.162   8.5894   84.635   7.4507 0.5264053 11.37059  0.82 
1 1 1    3   21   14 o  258.298   5.1617  448.576   17.685  155.900  446.218   27.063  450.334   23.364  257.669   7.8305  258.927   6.7273 -1.257935 10.32343  0.72 
1 1 1    3   21   15 o  226.912   32.478  389.996   78.261  300.700  359.806  174.671  397.578   87.540  213.761   58.992  240.062   27.187 -26.30096 64.95553  0.26 
1 1 1    3   21   16 o  601.082   8.0828  2443.27   63.883  190.300  2402.61  100.373  2470.96   82.824  596.523   12.545  605.641   10.196 -9.118469 16.16556  0.97 
1 1 1    3   21   17 o  320.736   5.3339  690.881   22.739  122.600  697.344   34.636  685.986   30.145  322.000   8.0195  319.472   7.0350 2.527863 10.66785  0.81 
1 1 1    3   21   18 o  221.507   5.1178  329.316   15.056  ?   325.967   19.897  333.803   23.030  220.228   6.7357  222.785   7.7070 -2.557236 10.23561     ? 
1 1 1    3   21   19 o  130.502   4.7937  114.485   8.3886  ?   110.719   11.787  118.349   11.941  128.325   6.8481  132.680   6.7098 -4.354813 9.587383     ? 
1 1 1    3   21   20 o  136.937   5.1675  126.755   9.3980  ?   130.783   12.561  121.635   14.164  139.454   6.7156  134.420   7.8558 5.033554 10.33502     ? 
1 1 1    3   21   21 o   65.819   5.9180   29.173   5.2143  ?    26.747   7.2763   31.734   7.4761   62.999   8.6109   68.639   8.1204 -5.640373 11.83594     ? 
1 1 1    3   21   22 o  335.041   5.4219  755.346   24.124  ?   760.151   36.851  751.743   31.912  335.878   8.1798  334.205   7.1189 1.672485 10.84380     ? 
1 1 1    3   21   23 o  122.255   4.8761  100.616   7.9954  ?    99.176   11.296  102.062   11.318  121.376   6.9388  123.135   6.8527 -1.758713 9.752238     ? 
1 1 1    3   21   24 o  115.586   4.8537   89.998   7.5241  ?    91.319   10.626   88.669   10.656  116.441   6.8033  114.730   6.9245 1.710960 9.707411     ? 
1 1 1    3   21   25 o  152.018   5.4914  155.839   11.193  ?   158.204   16.097  153.626   15.573  153.126   7.8376  150.911   7.6936 2.214874 10.98273     ? 
1 1 1    3   21   26 o  175.347   4.7479  207.227   11.160  ?   216.532   15.873  198.128   15.695  179.255   6.6017  171.440   6.8255 7.815186 9.495784     ? 
1 1 1    3   21   27 f   95.638   5.9620   61.630   7.6269  ?    55.650   10.456   68.431   11.150   90.683   8.5961  100.593   8.2639 -9.909935 11.92409     ? 
1 1 1    3   21   28 o  319.712   5.4115  690.742   22.974  ?   691.171   35.054  690.419   30.416  319.625   8.1767  319.798   7.0909 -0.1723022 10.82309     ? 
1 1 1    3   21   29 o  309.142   5.4023  648.680   22.153  ?   631.484   33.688  661.781   29.404  305.306   8.2266  312.978   7.0043 -7.671997 10.80452     ? 
1 1 1    3   21   30 o   94.265   5.8553   61.998   7.1833  ?    50.294   10.856   71.112   9.5803   85.969   9.4148  102.561   6.9642 -16.59200 11.71063     ? 
1 1 1    3   21   31 o  120.294   4.9736   97.968   8.0247  ?    98.697   11.358   97.241   11.340  120.744   7.0129  119.843   7.0544 0.9006500 9.947135     ? 
1 1 1    3   21   32 o   74.251   7.5886   40.092   6.7730  ?    43.598   8.3773   33.473   11.509   80.110   7.7963   68.391   13.022 11.71937 15.17711     ? 
1 1 1    3   21   33 f  114.435   11.264   92.702   17.112  ?    96.733   26.344   89.760   22.508  116.157   16.908  112.713   14.888 3.443970 22.52881     ? 
1 1 1    3   21   34 o   29.310   7.8708   3.0979   4.3584  ?    7.9777   6.9699  -0.0353   5.5850   35.242   12.153   23.378   10.005 11.86337 15.74155     ? 
1 1 1    3   21   35 o  208.470   4.8361  295.483   13.520  ?   289.923   19.177  300.977   19.063  206.485   6.9243  210.455   6.7530 -3.970322 9.672111     ? 
1 1 1    3   21   36 o  109.939   5.3321   82.416   7.8539  ?    87.946   11.248   77.156   10.971  113.574   7.3839  106.304   7.6943 7.270287 10.66416     ? 
1 1 1    3   21   37 o   73.627   6.0440   37.629   5.8762  ?    30.521   8.3780   44.513   8.2442   66.529   9.3886   80.725   7.6141 -14.19544 12.08801     ? 
1 1 1    3   21   38 o   84.469   5.6710   49.007   6.4170  ?    52.573   9.2652   45.719   8.8962   87.449   7.8990   81.489   8.1392 5.960472 11.34198     ? 
1 1 1    3   21   39 o  136.386   5.8728  128.149   10.723  ?   139.597   15.624  117.957   14.743  142.180   8.1928  130.592   8.4166 11.58783 11.74566     ? 
1 1 1    3   21   40 o   52.239   7.6161   20.810   5.2753  ?    11.384   7.6983   29.156   7.2434   39.680   12.750   64.798   8.3341 -25.11813 15.23225     ? 
1 1 1    3   21   41 o   44.870   9.5707   14.508   6.1629  ?    11.293   7.8457   19.688   9.9587   39.345   12.889   50.394   14.151 -11.04916 19.14130     ? 
1 1 1    3   21   42 f  100.888   6.6278   73.695   8.5958  ?    51.423   12.302   94.944   12.016   84.752   10.822  117.023   7.6552 -32.27176 13.25561     ? 
1 1 1    3   21   43 f   95.139   5.8128   63.921   7.3658  ?    58.241   10.709   69.021   10.147   90.797   8.7935   99.481   7.6045 -8.684113 11.62564     ? 
1 1 1    3   21   44 o   44.143   7.2206   12.381   5.9317  ?   -6.7380   8.5390   30.210   8.2460   23.303   10.911   64.983   9.4605 -41.68060 14.44127     ? 
1 1 1    3   21   45 o   33.492   8.1783   7.4283   5.0153  ?    0.2043   7.8076   12.503   6.5440   26.624   11.612   40.361   11.520 -13.73721 16.35655     ? 
1 1 1    3   21   46 o   28.753   7.0129  -0.9432   4.8271  ?  -17.0604   6.9946   13.713   6.6701   15.934   7.9592   41.572   11.549 -25.63780 14.02580     ? 
1 1 1    3   21   47 o   43.119   8.8752   15.757   5.5929  ?    11.728   8.7310   18.561   7.2834   38.101   13.566   48.138   11.448 -10.03731 17.75050     ? 
1 1 1    3   21   48 o   40.940   9.7124   14.627   6.2853  ?    11.408   11.318   16.063   7.5580   37.975   15.012   43.905   12.328 -5.930614 19.42482     ? 
1 1 1    3   21   49 o   29.892   8.5238   6.0266   5.2282  ?    7.0579   7.9123   5.2273   6.9654   31.159   12.475   28.624   11.618 2.535776 17.04756     ? 
1 1 1    3   22    0 o   87.733   7.9287   53.985   8.6979  270.000   43.449   11.859   66.249   12.795   77.649   12.314   97.818   9.9910 -0.000000 0.000000  0.42 
1 1 1    3   22    1 o   72.013   5.5598   34.857   5.3682  268.500   35.767   7.5642   33.934   7.6197   72.962   7.7293   71.063   7.9941 1.899010 11.11966  0.89 
1 1 1    3   22    2 f  577.761   6.6295  2252.96   50.855  241.800  2183.96   76.975  2306.40   67.745  569.762   10.072  585.760   8.6225 -15.99792 13.25893  0.93 
1 1 1    3   22    3 o  454.435   6.3419  1387.79   38.640   38.800  1333.16   54.033  1444.97   55.278  445.277   9.0471  463.594   8.8897 -18.31671 12.68371  0.90 
1 1 1    3   22    4 o  459.246   5.9489  1412.12   36.248  329.200  1381.17   47.635  1454.69   55.869  453.362   7.8335  465.130   8.9552 -11.76846 11.89789  0.91 
1 1 1    3   22    5 o  541.132   6.9972  1962.03   45.818   90.000  1951.35   54.096  1989.15   86.182  538.911   7.4839  543.353   11.825 -4.442200 13.99440  0.97 
1 1 1    3   22    6 o  374.006   7.2506  941.567   36.367   93.700  959.292   51.370  923.758   51.491  377.549   10.144  370.462   10.362 7.086670 14.50112  0.32 
1 1 1    3   22    7 o   69.081   6.5988   34.536   5.4556  186.400   38.774   6.7963   26.857   9.1487   75.979   6.6689   62.182   11.389 13.79688 13.19760  0.59 
1 1 1    3   22    8 o  299.959   4.8863  604.355   19.655  158.100  622.340   27.924  586.696   27.670  304.387   6.8395  295.532   6.9803 8.854858 9.772643  0.77 
1 1 1    3   22    9 o  500.384   5.7172  1682.92   38.372  353.500  1682.25   54.283  1683.59   54.248  500.284   8.0896  500.484   8.0810 -0.1994934 11.43436  0.93 
1 1 1    3   22   10 o  257.442   5.9591  446.518   19.333   11.100  442.916   33.638  448.294   23.625  256.554   9.7752  258.331   6.8181 -1.777283 11.91813  0.86 
1 1 1    3   22   11 o  220.639   6.0141  327.396   17.788   88.200  342.188   25.296  312.927   25.019  225.580   8.3604  215.699   8.6476 9.880829 12.02822  0.69 
1 1 1    3   22   12 o  630.590   6.9495  2677.74   58.157  109.400  2676.98   88.932  2678.30   76.873  630.326   10.519  630.853   9.0849 -0.5266724 13.89895  0.98 
1 1 1    3   22   13 o  351.547   5.4756  828.925   25.541  278.000  845.059   39.272  817.100   33.622  354.440   8.2607  348.655   7.1896 5.785645 10.95128  0.93 
1 1 1    3   22   14 o  715.695   7.5004  3457.19   71.267  256.800  3419.46  108.500  3485.81   94.515  711.991   11.361  719.398   9.7951 -7.407715 15.00083  0.98 
1 1 1    3   22   15 o  145.915   5.1222  143.691   9.9199  ?   139.186   15.033  147.164   13.202  143.853   7.7914  147.976   6.6515 -4.123535 10.24443     ? 
1 1 1    3   22   16 o  375.948   5.5566  947.563   27.771  ?   926.035   36.711  976.362   42.461  371.048   7.3764  380.847   8.3121 -9.798920 11.11317     ? 
1 1 1    3   22   17 o  456.457   6.7184  1401.22   38.902  ?   1393.64   47.748  1416.21   67.094  455.020   7.8234  457.894   10.924 -2.874146 13.43672     ? 
1 1 1    3   22   18 o  152.158   4.7554  155.739   9.7019  ?   150.754   13.694  160.763   13.748  149.707   6.8195  154.609   6.6293 -4.902145 9.510741     ? 
1 1 1    3   22   19 o  246.698   4.7802  409.425   15.817  ?   411.883   22.388  406.975   22.351  247.439   6.7455  245.957   6.7749 1.481796 9.560439     ? 
1 1 1    3   22   20 o  499.533   6.1980  1682.79   41.122  ?   1683.96   62.686  1681.91   54.484  499.490   9.3567  499.577   8.1310 -0.8715820E-01 12.39600     ? 
1 1 1    3   22   21 o  191.944   5.0421  248.055   12.876  ?   247.519   17.148  248.747   19.497  191.757   6.6671  192.130   7.5656 -0.3728638 10.08413     ? 
1 1 1    3   22   22 f  145.712   4.7242  142.991   9.2327  ?   144.851   13.073  141.141   13.041  146.660   6.6455  144.763   6.7165 1.897064 9.448495     ? 
1 1 1    3   22   23 o  213.026   4.7333  305.716   13.522  ?   313.038   19.163  298.456   19.083  215.576   6.6274  210.477   6.7596 5.099396 9.466502     ? 
1 1 1    3   22   24 o  221.066   5.4990  329.723   16.299  ?   339.206   23.433  320.834   22.686  224.140   7.7945  217.992   7.7589 6.147842 10.99794     ? 
1 1 1    3   22   25 o  160.341   5.2634  175.426   11.116  ?   162.773   17.073  184.737   14.645  155.153   8.2039  165.529   6.5961 -10.37596 10.52676     ? 
1 1 1    3   22   26 o  157.421   5.9960  165.647   12.537  ?   182.540   19.433  153.603   16.409  164.149   8.8264  150.693   8.1180 13.45528 11.99198     ? 
1 1 1    3   22   27 f  118.407   5.7038   94.732   9.0470  ?    88.432   12.504  101.653   13.106  114.271   8.1581  122.543   7.9736 -8.271690 11.40756     ? 
1 1 1    3   22   28 o   77.344   5.6492   40.537   5.8601  ?    40.188   8.3178   40.881   8.2573   77.007   8.0530   77.680   7.9250 -0.6733398 11.29849     ? 
1 1 1    3   22   29 o   86.030   5.7238   50.554   6.5296  ?    47.829   9.8529   52.688   8.7192   83.862   8.7594   88.198   7.3704 -4.335678 11.44769     ? 
1 1 1    3   22   30 o  111.648   5.0071   84.539   7.4899  ?    80.160   10.610   88.888   10.574  108.732   7.2751  114.563   6.8816 -5.831741 10.01415     ? 
1 1 1    3   22   31 o   88.833   6.4375   51.546   7.3270  ?    46.451   8.9377   61.986   12.794   82.613   8.0659   95.053   10.035 -12.43976 12.87494     ? 
1 1 1    3   22   32 o   32.804   7.8357   6.9635   4.1974  ?    4.3382   6.3596   8.9897   5.5871   29.751   11.394   35.857   10.759 -6.105581 15.67144     ? 
1 1 1    3   22   33 o  194.930   5.2418  259.401   13.513  ?   253.521   20.795  263.698   17.777  192.761   8.0430  197.099   6.7244 -4.338211 10.48370     ? 
1 1 1    3   22   34 o   77.601   6.8898   44.911   6.4475  ?    31.251   10.118   54.251   8.3661   65.940   11.877   89.262   6.9876 -23.32242 13.77967     ? 
1 1 1    3   22   35 o  138.710   4.9313  130.928   9.1730  ?   129.049   13.032  132.772   12.914  137.700   7.0560  139.720   6.8908 -2.019821 9.862524     ? 
1 1 1    3   22   36 o   35.092   8.0123   8.2733   4.4332  ?    5.2260   6.2981   11.266   6.2413   30.625   11.425   39.560   11.236 -8.934225 16.02457     ? 
1 1 1    3   22   37 o   89.622   5.5696   55.738   6.6031  ?    45.324   9.3253   66.210   9.3513   80.938   8.5898   98.306   7.0920 -17.36798 11.13917     ? 
1 1 1    3   22   38 o   60.885   7.1880   26.277   5.6865  ?    21.769   7.8050   31.377   8.3019   54.640   11.030   67.130   9.2202 -12.48983 14.37598     ? 
1 1 1    3   22   39 o  112.965   6.2332   89.404   9.4148  ?    85.747   13.675   92.699   12.981  110.547   9.2224  115.383   8.3880 -4.835289 12.46642     ? 
1 1 1    3   22   40 o  156.964   5.9944  171.985   12.545  ?   148.112   17.327  198.286   18.187  145.210   8.8963  168.718   8.0367 -23.50784 11.98889     ? 
1 1 1    3   22   41 o   44.259   7.4705   12.166   5.7588  ?   -2.7453   7.9622   28.522   8.3393   25.062   11.280   63.456   9.7978 -38.39416 14.94091     ? 
1 1 1    3   22   42 o   67.976   7.6322   34.487   6.4572  ?    31.750   10.559   36.122   8.1611   64.387   12.677   71.565   8.5020 -7.178070 15.26442     ? 
1 1 1    3   22   43 o   53.986   8.3335   22.415   5.8402  ?    20.542   8.7568   23.916   7.8378   51.371   12.765   56.601   10.716 -5.229385 16.66690     ? 
1 1 1    3   22   44 o   36.205   9.1579   8.9001   5.6650  ?    5.9312   7.4612   12.941   8.7050   31.643   12.282   40.768   13.587 -9.124735 18.31586     ? 
1 1 1    3   22   45 o   24.709   7.6692  -1.5733   4.9947  ?   -5.7109   6.5879   4.0205   7.6600   20.052   9.4498   29.365   12.082 -9.313673 15.33839     ? 
1 1 1    3   22   46 o   70.578   7.6187   38.000   6.8398  ?    27.704   9.2028   50.707   10.223   58.461   12.134   82.695   9.2169 -24.23436 15.23738     ? 
1 1 1    3   22   47 f   25.068   7.8191   0.2747   4.8917  ?    1.7323   8.3359  -0.4909   6.0412   27.595   12.018   22.540   10.006 5.055649 15.63819     ? 
1 1 1    3   22   48 o   34.839   8.8601   10.051   5.3284  ?    13.472   7.9803   7.2982   7.1576   38.672   13.010   31.007   12.031 7.665371 17.72027     ? 
1 1 1    3   23    0 o  489.192   11.333  1617.58   74.179  270.000  1598.34  104.910  1636.83  104.901  486.249   16.126  492.135   15.929 0.000000 0.000000  0.96 
1 1 1    3   23    1 o  124.189   5.4747  103.656   9.1171   75.700  100.501   12.837  106.868   12.951  122.279   7.8265  126.099   7.6573 -3.819969 10.94939  0.57 
1 1 1    3   23    2 o   66.010   7.1938   31.058   5.8278  216.100   17.751   8.1661   44.870   8.3196   50.312   12.222   81.709   7.5912 -31.39715 14.38760  0.88 
1 1 1    3   23    3 o  213.100   6.0397  303.332   16.936  347.700  295.160   21.790  315.803   26.919  209.550   7.7524  216.650   9.2634 -7.099182 12.07931  0.45 
1 1 1    3   23    4 o  194.725   5.6194  259.675   13.195  296.000  266.113   15.666  243.958   24.478  199.064   5.8673  190.385   9.5857 8.679871 11.23880  0.95 
1 1 1    3   23    5 o  502.270   6.7977  1701.74   41.380  332.000  1706.45   49.010  1690.04   77.226  503.889   7.2514  500.650   11.500 3.238525 13.59545  0.92 
1 1 1    3   23    6 o  230.000   5.0930  355.385   15.539   94.400  354.456   20.500  356.640   23.824  229.683   6.6541  230.316   7.7121 -0.6330261 10.18598  0.84 
1 1 1    3   23    7 o  294.825   5.6172  584.290   22.204   86.700  561.762   31.084  607.763   31.729  289.017   8.0185  300.633   7.8685 -11.61594 11.23434  0.84 
1 1 1    3   23    8 o  129.973   6.1883  112.605   10.617  171.500  107.980   13.715  119.522   16.770  126.707   8.0698  133.239   9.3838 -6.532799 12.37654  0.90 
1 1 1    3   23    9 o  530.919   6.3625  1900.43   44.828  223.900  1874.56   68.315  1919.99   59.408  527.596   9.6537  534.242   8.2905 -6.645752 12.72501  0.98 
1 1 1    3   23   10 o  487.467   6.1116  1593.91   39.532  268.400  1633.71   60.835  1564.82   52.010  492.604   9.2073  482.329   8.0394 10.27560 12.22313  0.96 
1 1 1    3   23   11 o  367.543   5.9050  909.037   29.110  ?   907.619   41.277  910.439   41.059  367.254   8.3796  367.832   8.3221 -0.5786133 11.80990     ? 
1 1 1    3   23   12 o  124.034   4.7946  103.445   7.9750  ?   101.740   11.322  105.125   11.236  123.015   6.8616  125.052   6.6986 -2.036888 9.589205     ? 
1 1 1    3   23   13 o   90.118   5.9840   55.452   7.1140  ?    44.712   10.189   65.666   9.9369   81.446   9.3273   98.790   7.4991 -17.34384 11.96807     ? 
1 1 1    3   23   14 o  268.798   5.1657  484.979   18.449  ?   494.601   28.212  477.789   24.386  271.065   7.7594  266.530   6.8214 4.534210 10.33148     ? 
1 1 1    3   23   15 o  354.299   5.0844  844.685   24.162  ?   845.288   34.196  844.083   34.145  354.425   7.1933  354.173   7.1876 0.2516479 10.16883     ? 
1 1 1    3   23   16 o  126.738   5.2644  108.360   8.8536  ?   109.754   11.738  106.520   13.484  127.722   6.8521  125.754   7.9941 1.968628 10.52882     ? 
1 1 1    3   23   17 o  364.128   5.1381  892.593   25.093  ?   878.616   35.372  906.754   35.603  361.252   7.3000  367.004   7.2325 -5.752136 10.27613     ? 
1 1 1    3   23   18 o  144.097   5.1473  140.195   9.8626  ?   142.646   13.178  137.075   14.870  145.575   6.7490  142.619   7.7735 2.956436 10.29451     ? 
1 1 1    3   23   19 o  141.519   4.7571  134.872   9.0299  ?   135.107   12.775  134.637   12.765  141.643   6.7243  141.396   6.7308 0.2470703 9.514217     ? 
1 1 1    3   23   20 o  219.783   4.7283  325.345   13.939  ?   327.751   19.763  322.964   19.662  220.592   6.6794  218.973   6.6943 1.619217 9.456609     ? 
1 1 1    3   23   21 o  157.492   4.7564  167.149   10.046  ?   169.818   14.172  164.453   14.243  158.764   6.6550  156.220   6.7974 2.543533 9.512854     ? 
1 1 1    3   23   22 o  324.383   5.4539  714.360   23.474  ?   739.404   31.322  682.272   35.454  331.086   7.0531  317.680   8.3206 13.40582 10.90774     ? 
1 1 1    3   23   23 o  152.533   5.5269  157.157   11.298  ?   158.558   16.345  155.876   15.635  153.163   7.9561  151.903   7.6737 1.259735 11.05376     ? 
1 1 1    3   23   24 o  246.079   5.2423  411.065   17.066  ?   396.202   26.136  422.114   22.533  242.023   8.0511  250.136   6.7162 -8.112808 10.48462     ? 
1 1 1    3   23   25 o  219.807   5.1199  326.252   14.959  ?   328.802   22.766  324.314   19.845  220.452   7.6992  219.163   6.7510 1.288269 10.23979     ? 
1 1 1    3   23   26 o   70.055   6.2375   33.334   5.7794  ?    33.368   7.5731   33.288   8.9431   70.170   8.0464   69.939   9.5333 0.2307281 12.47507     ? 
1 1 1    3   23   27 o   86.269   5.4526   50.484   6.2934  ?    46.021   8.8360   55.078   8.9660   82.363   7.9984   90.176   7.4128 -7.813187 10.90521     ? 
1 1 1    3   23   28 o   25.037   6.8081   1.3258   3.6938  ?    6.1657   4.9692  -4.6508   5.5220   30.786   10.266   19.288   8.9446 11.49806 13.61611     ? 
1 1 1    3   23   29 o  245.155   5.1943  405.917   16.933  ?   422.685   25.907  393.410   22.375  249.392   7.7448  240.919   6.9240 8.472672 10.38863     ? 
1 1 1    3   23   30 o   51.635   7.5030   17.754   5.1005  ?    11.436   6.5695   27.341   8.0930   40.140   11.569   63.130   9.5576 -22.98967 15.00599     ? 
1 1 1    3   23   31 o  120.875   6.2733  100.791   9.5010  ?   102.293   11.594   97.720   16.578  122.708   7.0443  119.042   10.382 3.665771 12.54654     ? 
1 1 1    3   23   32 o  205.471   5.2718  289.036   14.322  ?   280.358   22.004  295.415   18.866  202.480   8.1021  208.463   6.7473 -5.982971 10.54369     ? 
1 1 1    3   23   33 o   71.269   6.4696   34.815   6.1064  ?    35.651   9.4569   34.217   7.9971   71.868   9.8104   70.669   8.4369 1.199356 12.93927     ? 
1 1 1    3   23   34 o  109.127   5.1231   81.198   7.4975  ?    81.059   10.697   81.332   10.511  109.018   7.3156  109.237   7.1741 -0.2183151 10.24622     ? 
1 1 1    3   23   35 o   56.841   7.3203   23.169   5.3503  ?    21.631   8.2717   24.275   7.0154   54.419   11.681   59.263   8.8256 -4.843445 14.64066     ? 
1 1 1    3   23   36 o   86.911   5.5464   52.031   6.4651  ?    52.358   9.2088   51.713   9.0786   87.170   7.8761   86.651   7.8112 0.5190735 11.09273     ? 
1 1 1    3   23   37 o   90.221   5.6073   56.246   6.7808  ?    58.829   9.6203   53.695   9.5590   92.333   7.7679   88.108   8.0886 4.225632 11.21458     ? 
1 1 1    3   23   38 o   95.883   6.4566   65.364   8.1948  ?    56.444   11.952   73.278   11.258   89.203   9.9891  102.563   8.1835 -13.35923 12.91325     ? 
1 1 1    3   23   39 o   74.854   6.1531   39.234   6.1326  ?    45.580   8.8476   33.366   8.5081   80.872   8.1565   68.836   9.2150 12.03625 12.30622     ? 
1 1 1    3   23   40 o   34.616   8.8296   7.3073   5.4087  ?    3.6739   7.3965   11.483   7.9293   29.675   11.998   39.557   12.958 -9.882315 17.65920     ? 
1 1 1    3   23   41 o   75.186   7.5683   43.186   6.9841  ?    34.322   11.085   49.022   8.9937   66.826   12.834   83.547   8.0257 -16.72117 15.13664     ? 
1 1 1    3   23   42 o   85.546   8.2261   54.526   9.1448  ?    51.844   14.570   56.269   11.747   82.708   13.134   88.385   9.9086 -5.677254 16.45224     ? 
1 1 1    3   23   43 o   61.296   8.2753   29.159   6.6060  ?    32.984   9.1044   24.906   9.5999   66.922   10.143   55.671   13.078 11.25069 16.55063     ? 
1 1 1    3   23   44 o   46.232   8.6346   17.018   5.5321  ?    21.946   8.1137   12.738   7.5625   52.619   11.789   39.845   12.620 12.77401 17.26930     ? 
1 1 1    3   23   45 o   59.699   8.4512   28.342   6.6341  ?    19.160   8.9380   39.606   9.8996   47.250   13.455   72.147   10.230 -24.89740 16.90240     ? 
1 1 1    3   23   46 o   45.401   9.0813   17.569   5.7850  ?    16.693   8.4663   18.337   7.9230   44.035   13.251   46.767   12.421 -2.731953 18.16269     ? 
1 1 1    3   23   47 o   26.950   8.2475   2.8953   5.3501  ?    2.4982   8.8499   3.1239   6.7165   27.750   12.225   26.149   11.074 1.600925 16.49492     ? 
1 1 1    3   24    0 o  174.618   8.0603  205.492   17.916  ?   215.412   30.238  200.126   22.240  177.501   12.856  171.735   9.7262 -0.000000 0.000000     ? 
1 1 1    3   24    1 o  532.479   6.3658  1913.09   45.004  ?   1940.07   59.783  1877.81   68.368  536.974   8.3004  527.984   9.6539 8.989746 12.73164     ? 
1 1 1    3   24    2 o  230.592   4.7308  357.393   14.628  ?   368.351   20.741  346.548   20.633  234.116   6.6050  227.069   6.7746 7.046555 9.461556     ? 
1 1 1    3   24    3 o  332.912   4.9878  745.078   22.272  ?   744.297   31.497  745.859   31.499  332.737   7.0574  333.087   7.0503 -0.3498535 9.975697     ? 
1 1 1    3   24    4 o  208.312   4.8109  288.251   13.030  ?   278.273   16.383  305.431   21.497  203.516   6.0015  213.107   7.5207 -9.591080 9.621826     ? 
1 1 1    3   24    5 o  628.205   6.6495  2668.12   54.235  ?   2697.04   68.781  2620.58   88.185  633.089   8.0999  623.321   10.548 9.767395 13.29898     ? 
1 1 1    3   24    6 o  263.601   5.8287  464.138   19.479  ?   456.944   23.832  478.613   33.806  260.700   6.8155  266.502   9.4574 -5.801941 11.65735     ? 
1 1 1    3   24    7 o  438.537   6.7343  1314.68   37.201  ?   1351.97   45.746  1241.86   63.922  448.255   7.6086  428.819   11.114 19.43625 13.46854     ? 
1 1 1    3   24    8 o  229.260   4.9203  355.595   14.595  ?   361.670   18.446  345.425   23.867  231.984   5.9280  226.536   7.8547 5.447372 9.840632     ? 
1 1 1    3   24    9 o  460.275   5.9699  1426.30   36.491  ?   1421.89   48.293  1432.16   55.710  459.587   7.8341  460.964   9.0103 -1.376526 11.93980     ? 
1 1 1    3   24   10 o  156.544   4.7104  164.805   9.8902  ?   166.170   14.051  163.464   13.924  157.187   6.6644  155.902   6.6585 1.284531 9.420732     ? 
1 1 1    3   24   11 o  332.336   4.9997  743.149   22.287  ?   747.067   31.560  739.251   31.476  333.211   7.0614  331.461   7.0799 1.750336 9.999449     ? 
1 1 1    3   24   12 o  120.291   5.1666   96.556   8.2786  ?   104.328   12.632   90.705   10.961  124.482   7.5655  116.100   7.0384 8.381645 10.33326     ? 
1 1 1    3   24   13 o   89.334   5.6535   54.633   6.6496  ?    48.076   10.033   59.768   8.8801   84.431   8.8595   94.237   7.0254 -9.806442 11.30696     ? 
1 1 1    3   24   14 o  116.691   4.8229   91.638   7.5479  ?    93.528   10.725   89.783   10.624  117.885   6.7830  115.496   6.8581 2.388763 9.645841     ? 
1 1 1    3   24   15 o  132.889   5.7526  119.525   9.7289  ?   120.467   12.022  117.736   16.560  133.770   6.7005  132.008   9.3527 1.762787 11.50525     ? 
1 1 1    3   24   16 o  104.267   5.3187   73.749   7.3300  ?    76.211   9.6747   70.430   11.231  106.374   6.7807  102.160   8.1962 4.214363 10.63750     ? 
1 1 1    3   24   17 o  186.892   4.7184  235.252   11.828  ?   237.496   16.765  233.029   16.689  187.781   6.6561  186.003   6.6895 1.778030 9.436785     ? 
1 1 1    3   24   18 o  265.869   4.8202  476.321   17.189  ?   471.818   24.306  480.827   24.311  264.606   6.8484  267.132   6.7850 -2.526123 9.640388     ? 
1 1 1    3   24   19 o  123.428   5.1127  102.361   8.4152  ?    99.155   11.236  106.457   12.700  121.267   6.9078  125.588   7.5394 -4.321114 10.22541     ? 
1 1 1    3   24   20 f  130.904   4.7611  115.599   8.3561  ?   112.292   11.852  118.867   11.783  129.030   6.8483  132.779   6.6160 -3.749039 9.522144     ? 
1 1 1    3   24   21 o  230.716   5.0820  357.222   15.610  ?   343.034   20.680  376.012   23.799  225.494   6.8375  235.938   7.5203 -10.44429 10.16393     ? 
1 1 1    3   24   22 o  203.691   5.0612  279.388   13.731  ?   273.331   18.276  287.237   20.805  201.240   6.7710  206.143   7.5244 -4.902100 10.12239     ? 
1 1 1    3   24   23 o  353.172   5.5627  845.196   26.043  ?   839.519   39.921  849.401   34.361  351.879   8.4582  354.465   7.2272 -2.585541 11.12541     ? 
1 1 1    3   24   24 o  392.208   5.7113  1043.19   29.752  ?   1039.68   45.297  1045.85   39.457  391.332   8.6297  393.085   7.4837 -1.753265 11.42267     ? 
1 1 1    3   24   25 o  389.709   5.7297  1026.33   29.636  ?   1000.13   38.962  1062.29   45.650  384.138   7.5620  395.279   8.6102 -11.14087 11.45945     ? 
1 1 1    3   24   26 o   77.106   6.0958   40.636   6.2133  ?    41.435   8.1735   39.542   9.5629   78.113   7.8012   76.099   9.3688 2.013817 12.19157     ? 
1 1 1    3   24   27 o   30.184   6.8171   4.8273   3.6912  ?   -1.4791   5.2863   10.828   5.1565   21.353   9.4255   39.016   9.8516 -17.66288 13.63427     ? 
1 1 1    3   24   28 o  197.066   5.1426  263.773   13.463  ?   264.710   20.516  263.065   17.841  197.197   7.7567  196.936   6.7541 0.2609711 10.28515     ? 
1 1 1    3   24   29 o  230.534   5.5837  362.203   17.265  ?   361.058   24.307  363.369   24.527  230.177   7.8732  230.891   7.9197 -0.7137451 11.16734     ? 
1 1 1    3   24   30 o   63.782   7.4873   26.448   6.0913  ?    23.007   7.3676   33.879   10.828   57.824   9.4994   69.740   11.576 -11.91608 14.97456     ? 
1 1 1    3   24   31 o  124.031   6.0692  105.501   9.5304  ?   105.622   16.432  105.439   11.699  123.622   9.9102  124.440   7.0091 -0.8182373 12.13836     ? 
1 1 1    3   24   32 o  183.572   5.2633  229.717   12.806  ?   230.326   19.684  229.271   16.862  183.549   7.9952  183.594   6.8475 -0.4515076E-01 10.52668     ? 
1 1 1    3   24   33 o   56.410   7.0721   22.576   5.2000  ?    19.638   7.3874   25.461   7.3208   52.098   10.921   60.722   8.9885 -8.623829 14.14423     ? 
1 1 1    3   24   34 o   93.753   5.3320   60.401   6.7048  ?    60.042   9.5041   60.757   9.4601   93.464   7.5813   94.043   7.4998 -0.5789032 10.66410     ? 
1 1 1    3   24   35 o   44.317   7.6657   14.417   4.5753  ?    11.148   6.4571   17.713   6.4838   39.176   11.521   49.457   10.115 -10.28181 15.33142     ? 
1 1 1    3   24   36 o  140.065   4.9999  135.150   9.3897  ?   137.858   13.197  132.372   13.363  141.549   6.9508  138.582   7.1890 2.967209 9.999776     ? 
1 1 1    3   24   37 o   33.250   8.2538   7.3449   4.6066  ?    8.9641   6.4361   5.6442   6.5962   35.482   11.676   31.019   11.669 4.462721 16.50762     ? 
1 1 1    3   24   38 o   93.377   6.1026   60.617   7.5083  ?    62.982   11.860   59.035   9.6996   94.553   9.3515   92.201   7.8432 2.352043 12.20517     ? 
1 1 1    3   24   39 o  108.326   6.2316   76.763   8.6571  ?   105.545   15.233   63.031   10.521  121.895   9.3167   94.757   8.2782 27.13756 12.46319     ? 
1 1 1    3   24   40 o   47.929   8.6748   17.877   5.6193  ?    19.612   7.6089   15.796   8.3342   50.816   11.439   45.043   13.044 5.772602 17.34957     ? 
1 1 1    3   24   41 o   51.063   9.4454   22.805   7.2358  ?    8.3977   13.170   29.033   8.6598   38.857   15.897   63.269   10.204 -24.41284 18.89072     ? 
1 1 1    3   24   42 o   97.934   6.1428   69.009   8.0419  ?    65.085   10.843   73.807   11.989   95.000   8.5094  100.868   8.8614 -5.867935 12.28555     ? 
1 1 1    3   24   43 o   39.940   9.0157   12.350   5.6342  ?    7.8725   7.6207   17.747   8.3674   33.444   12.550   46.437   12.947 -12.99340 18.03142     ? 
1 1 1    3   24   44 f   31.286   8.2089   4.3161   5.2304  ?   -3.1948   7.0066   13.770   7.8608   22.113   10.191   40.458   12.872 -18.34477 16.41787     ? 
1 1 1    3   24   45 o   22.756   7.3075  -3.5528   4.9974  ?   -8.4821   6.7398   2.4669   7.4480   18.541   8.9565   26.972   11.549 -8.431683 14.61497     ? 
1 1 1    3   25    0 o  339.891   7.1256  779.461   32.417  ?   786.764   45.656  772.037   46.036  341.519   9.9861  338.263   10.167 -0.000000 0.000000     ? 
1 1 1    3   25    1 o  451.426   5.4946  1372.10   33.269  ?   1366.72   47.013  1377.49   47.087  450.538   7.7797  452.314   7.7613 -1.776154 10.98914     ? 
1 1 1    3   25    2 o  167.715   5.0773  190.194   11.275  ?   183.259   17.217  195.401   14.919  164.976   7.7804  170.454   6.5254 -5.478302 10.15461     ? 
1 1 1    3   25    3 o  311.923   4.9259  654.589   20.595  ?   687.870   29.322  622.186   28.932  319.766   6.8365  304.080   7.0937 15.68619 9.851810     ? 
1 1 1    3   25    4 o  325.333   6.0588  710.484   24.908  ?   704.893   30.432  721.830   43.353  323.667   7.0100  327.000   9.8843 -3.333435 12.11768     ? 
1 1 1    3   25    5 o  313.629   5.3149  661.801   22.112  ?   659.443   29.167  664.989   33.910  313.060   6.9460  314.198   8.0464 -1.137329 10.62976     ? 
1 1 1    3   25    6 o  188.302   4.8594  240.093   11.851  ?   244.604   15.006  232.617   19.318  190.751   5.8651  185.853   7.7495 4.897736 9.718752     ? 
1 1 1    3   25    7 o  312.740   5.3283  658.788   22.094  ?   659.907   29.138  657.275   33.889  313.149   6.9372  312.332   8.0893 0.8168945 10.65656     ? 
1 1 1    3   25    8 o  175.433   4.8715  207.865   11.052  ?   209.966   13.933  204.301   18.149  176.716   5.8783  174.150   7.7699 2.565399 9.742944     ? 
1 1 1    3   25    9 o  329.403   5.1654  728.987   22.082  ?   723.976   27.861  737.453   36.213  328.052   6.3319  330.753   8.1628 -2.701294 10.33074     ? 
1 1 1    3   25   10 o  286.889   4.8762  554.110   18.762  ?   563.907   26.629  544.453   26.439  289.413   6.8599  284.365   6.9318 5.047577 9.752312     ? 
1 1 1    3   25   11 o  102.897   5.3531   70.514   7.3346  ?    78.531   11.230   64.549   9.6862  107.923   7.7575   97.870   7.3786 10.05267 10.70624     ? 
1 1 1    3   25   12 o  123.724   5.1838  103.381   8.5234  ?   101.621   12.902  104.744   11.354  122.743   7.8366  124.704   6.7880 -1.961159 10.36769     ? 
1 1 1    3   25   13 o  154.575   4.7256  160.930   9.7973  ?   163.007   13.881  158.868   13.830  155.572   6.6520  153.578   6.7140 1.993805 9.451299     ? 
1 1 1    3   25   14 o  133.981   5.1748  121.662   9.1803  ?   125.296   12.159  116.843   14.001  136.383   6.6466  131.579   7.9334 4.804352 10.34968     ? 
1 1 1    3   25   15 o  160.781   4.7455  174.202   10.232  ?   169.609   14.422  178.857   14.518  158.639   6.7778  162.923   6.6438 -4.283096 9.490927     ? 
1 1 1    3   25   16 o  244.956   5.4871  405.285   18.026  ?   399.430   25.549  411.089   25.437  243.178   7.8330  246.734   7.6863 -3.556274 10.97428     ? 
1 1 1    3   25   17 o  353.990   5.1112  845.751   24.268  ?   850.694   34.405  840.857   34.236  355.021   7.2251  352.960   7.2316 2.060547 10.22240     ? 
1 1 1    3   25   18 o  322.067   4.9908  700.041   21.559  ?   701.668   30.568  698.430   30.412  322.437   7.0680  321.698   7.0480 0.7390137 9.981567     ? 
1 1 1    3   25   19 o  176.092   4.7114  209.223   11.128  ?   209.892   15.760  208.559   15.715  176.373   6.6617  175.812   6.6640 0.5613556 9.422758     ? 
1 1 1    3   25   20 o  265.594   5.2365  478.842   18.469  ?   491.403   24.640  462.735   27.901  269.752   6.8099  261.436   7.9566 8.316681 10.47294     ? 
1 1 1    3   25   21 f  226.794   5.1042  346.339   15.409  ?   336.271   20.436  359.607   23.458  223.089   6.8294  230.499   7.5875 -7.410278 10.20842     ? 
1 1 1    3   25   22 o   94.213   5.8319   60.153   7.2437  ?    60.667   11.358   59.800   9.4049   94.452   8.9650   93.974   7.4614 0.4777603 11.66374     ? 
1 1 1    3   25   23 o   95.184   6.2528   60.868   7.5614  ?    64.255   13.124   59.184   9.2513   96.922   10.095   93.445   7.3811 3.477028 12.50568     ? 
1 1 1    3   25   24 o  103.174   5.5309   71.773   7.5630  ?    68.981   9.8777   75.729   11.758  100.852   7.3021  105.496   8.3092 -4.644623 11.06181     ? 
1 1 1    3   25   25 o  102.424   6.3834   73.254   8.2215  ?    76.628   10.155   66.834   14.008  106.278   7.1235   98.571   10.595 7.706467 12.76686     ? 
1 1 1    3   25   26 o   87.338   5.3252   51.904   6.2275  ?    55.876   8.8744   48.050   8.7412   90.669   7.2972   84.008   7.7576 6.661400 10.65035     ? 
1 1 1    3   25   27 o  134.679   5.1939  122.601   9.3256  ?   130.032   14.134  116.873   12.410  138.198   7.6253  131.161   7.0541 7.037277 10.38773     ? 
1 1 1    3   25   28 o   49.863   7.8204   18.146   5.1428  ?    20.783   6.7217   14.424   7.9870   55.011   9.1097   44.716   12.714 10.29481 15.64088     ? 
1 1 1    3   25   29 o  104.568   6.5843   77.457   8.5410  ?    81.532   10.452   69.267   14.817  109.397   7.1233   99.738   11.076 9.659378 13.16862     ? 
1 1 1    3   25   30 o  169.743   4.8793  196.001   11.108  ?   193.186   15.691  198.829   15.728  168.506   6.9425  170.980   6.8580 -2.473297 9.758599     ? 
1 1 1    3   25   31 o  142.080   6.2879  139.471   11.686  ?   137.875   18.636  140.505   15.001  140.964   9.8564  143.196   7.8104 -2.231598 12.57581     ? 
1 1 1    3   25   32 o   81.698   5.4884   45.935   6.0072  ?    46.774   8.3467   45.034   8.6524   82.529   7.5402   80.866   7.9771 1.662888 10.97673     ? 
1 1 1    3   25   33 o   88.906   5.4824   54.636   6.4813  ?    46.275   9.1130   63.194   9.2198   81.826   8.3032   95.986   7.1612 -14.16048 10.96478     ? 
1 1 1    3   25   34 o   27.553   7.6683   3.2727   4.1908  ?    4.9953   6.1034   1.7360   5.7646   29.799   11.222   25.308   10.454 4.491650 15.33652     ? 
1 1 1    3   25   35 o   77.135   6.0749   41.790   6.2304  ?    35.494   8.7682   48.210   8.8547   71.007   9.2063   83.264   7.9285 -12.25755 12.14979     ? 
1 1 1    3   25   36 o  103.926   5.6871   75.235   7.8630  ?    75.651   10.500   74.703   11.865  104.506   7.4905  103.347   8.5595 1.158630 11.37422     ? 
1 1 1    3   25   37 o   29.160   7.9049   4.6245   4.3427  ?    3.7613   6.3833   5.3683   5.9252   28.425   11.262   29.895   11.096 -1.470547 15.80986     ? 
1 1 1    3   25   38 o   76.227   8.3806   43.932   7.3895  ?    41.847   13.764   44.776   8.7589   72.670   14.627   79.783   8.1849 -7.113197 16.76122     ? 
1 1 1    3   25   39 o   62.704   7.8502   28.701   6.3432  ?    20.907   8.4681   38.665   9.5748   52.042   12.322   73.366   9.7299 -21.32427 15.70039     ? 
1 1 1    3   25   40 o   63.589   8.1352   30.715   6.7483  ?    26.821   9.5654   34.573   9.5218   58.509   12.564   68.669   10.338 -10.15991 16.27042     ? 
1 1 1    3   25   41 o   25.814   7.2513   1.2901   4.3704  ?   -6.4230   6.5329   7.5382   5.8799   19.530   9.2654   32.097   11.157 -12.56681 14.50255     ? 
1 1 1    3   25   42 o   60.909   8.1313   29.294   6.4320  ?    30.823   8.6297   27.383   9.6476   64.061   10.043   57.756   12.791 6.304306 16.26265     ? 
1 1 1    3   25   43 f   29.579   8.5188   4.4008   5.4439  ?    1.1924   7.6285   7.7302   7.7711   26.316   11.478   32.842   12.592 -6.526115 17.03763     ? 
1 1 1    3   25   44 o   37.652   10.197   12.241   6.9889  ?    11.632   8.6410   13.394   11.884   36.730   13.440   38.574   15.340 -1.844379 20.39482     ? 
1 1 1    3   26    0 o  268.260   8.4199  491.929   28.297  ?   478.339   48.989  498.733   34.665  264.866   13.877  271.653   9.5403 0.000000 0.000000     ? 
1 1 1    3   26    1 o  133.410   5.1106  119.298   9.0823  ?   125.035   13.800  114.915   12.063  136.195   7.5545  130.624   6.8851 5.571503 10.22125     ? 
1 1 1    3   26    2 o  411.992   5.3168  1144.15   29.380  ?   1137.48   41.507  1150.84   41.594  410.786   7.5332  413.199   7.5049 -2.413208 10.63351     ? 
1 1 1    3   26    3 o  143.989   5.0726  140.059   9.7038  ?   136.954   14.684  142.466   12.929  142.519   7.6818  145.458   6.6268 -2.939331 10.14513     ? 
1 1 1    3   26    4 o   62.160   6.0042   26.205   4.9423  ?    21.147   6.8991   31.536   7.0836   55.935   9.1958   68.385   7.7226 -12.45053 12.00843     ? 
1 1 1    3   26    5 o  224.600   4.9009  341.883   14.249  ?   347.894   18.026  331.869   23.264  227.386   5.9103  221.814   7.8193 5.571609 9.801723     ? 
1 1 1    3   26    6 f  140.520   5.1332  132.465   9.5862  ?   128.670   12.646  137.590   14.698  138.206   6.8218  142.833   7.6721 -4.626755 10.26633     ? 
1 1 1    3   26    7 o  378.658   5.1905  966.614   26.362  ?   974.406   37.274  958.816   37.288  380.193   7.3093  377.122   7.3717 3.070221 10.38108     ? 
1 1 1    3   26    8 o  227.312   4.9158  348.499   14.473  ?   349.405   18.253  346.964   23.754  227.852   5.9725  226.772   7.8096 1.079590 9.831584     ? 
1 1 1    3   26    9 o  216.161   4.9268  317.370   13.765  ?   324.494   17.400  305.456   22.503  219.577   5.9079  212.745   7.8860 6.831970 9.853606     ? 
1 1 1    3   26   10 o  335.951   5.4068  758.065   24.132  ?   786.598   37.046  737.034   31.806  341.292   8.0926  330.609   7.1725 10.68283 10.81368     ? 
1 1 1    3   26   11 o  150.423   5.0795  151.855   10.164  ?   158.456   15.535  146.915   13.439  153.219   7.5590  147.626   6.7872 5.593613 10.15898     ? 
1 1 1    3   26   12 o  293.682   4.9008  581.725   19.305  ?   585.445   27.326  578.018   27.277  294.623   6.9148  292.741   6.9468 1.882355 9.801640     ? 
1 1 1    3   26   13 o  285.109   6.2365  550.170   23.426  ?   549.336   30.400  551.388   36.757  285.097   7.9499  285.122   9.6113 -0.2526855E-01 12.47305     ? 
1 1 1    3   26   14 o  430.945   5.4309  1254.74   31.391  ?   1244.69   44.335  1264.84   44.453  429.207   7.7012  432.684   7.6596 -3.477081 10.86180     ? 
1 1 1    3   26   15 o  140.757   4.7833  133.671   9.0303  ?   135.386   12.812  131.978   12.730  141.656   6.7432  139.857   6.7859 1.799271 9.566559     ? 
1 1 1    3   26   16 o  257.145   4.8058  446.429   16.572  ?   435.267   23.396  457.669   23.477  253.901   6.8700  260.390   6.7221 -6.489243 9.611614     ? 
1 1 1    3   26   17 o  147.557   6.0619  149.909   11.697  ?   136.352   18.229  159.398   15.251  141.592   9.5987  153.523   7.4061 -11.93201 12.12374     ? 
1 1 1    3   26   18 o  182.476   5.3770  225.391   13.160  ?   228.226   18.662  222.587   18.560  183.623   7.5772  181.328   7.6310 2.294556 10.75393     ? 
1 1 1    3   26   19 o  115.919   5.1754   90.884   8.0010  ?    90.291   10.742   91.623   11.991  115.550   6.9312  116.288   7.6874 -0.7382889 10.35072     ? 
1 1 1    3   26   20 o   50.895   7.4013   18.580   4.9424  ?    22.881   6.7620   13.645   7.2418   57.991   8.6934   43.798   11.981 14.19332 14.80266     ? 
1 1 1    3   26   21 o  168.723   7.7915  199.691   15.156  ?   187.670   30.007  203.808   17.560  164.144   13.629  173.302   7.5545 -9.157730 15.58299     ? 
1 1 1    3   26   22 o  317.519   6.1744  689.154   24.744  ?   682.413   42.832  692.531   30.315  315.448   10.123  319.589   7.0720 -4.141388 12.34872     ? 
1 1 1    3   26   23 o  208.113   4.7825  293.741   13.344  ?   283.111   18.836  304.452   18.907  204.295   6.8739  211.932   6.6513 -7.636307 9.565048     ? 
1 1 1    3   26   24 o  203.357   5.2085  282.211   14.030  ?   287.904   18.555  274.612   21.439  205.997   6.7156  200.717   7.9634 5.280487 10.41710     ? 
1 1 1    3   26   25 o  115.656   5.0075   90.901   7.7671  ?    92.928   11.032   88.908   10.938  116.946   7.0329  114.367   7.1302 2.578651 10.01500     ? 
1 1 1    3   26   26 o   45.835   7.7434   14.934   4.7359  ?    19.189   7.0192   11.378   6.4165   51.780   10.466   39.889   11.415 11.89074 15.48680     ? 
1 1 1    3   26   27 o  137.360   5.2707  127.382   9.6321  ?   118.962   12.688  138.836   14.798  132.148   7.1581  142.573   7.7383 -10.42557 10.54136     ? 
1 1 1    3   26   28 o  101.255   6.4916   71.177   8.2109  ?    72.424   10.003   68.602   14.375  103.105   7.2334   99.404   10.782 3.700638 12.98319     ? 
1 1 1    3   26   29 o  187.337   5.1932  239.732   12.932  ?   238.547   17.165  241.286   19.667  187.037   6.8422  187.637   7.8143 -0.6004333 10.38649     ? 
1 1 1    3   26   30 o   73.791   6.3396   37.903   6.1815  ?    36.774   9.5084   38.730   8.1353   72.612   9.7628   74.971   8.0901 -2.358650 12.67925     ? 
1 1 1    3   26   31 o  111.083   5.1350   84.690   7.6500  ?    85.168   10.756   84.201   10.883  111.422   7.1970  110.743   7.3265 0.6794434 10.27006     ? 
1 1 1    3   26   32 o  153.325   4.9527  161.428   10.185  ?   160.787   14.369  162.075   14.440  153.021   7.0006  153.629   7.0076 -0.6079559 9.905353     ? 
1 1 1    3   26   33 o   39.513   8.3031   11.615   4.7938  ?    13.668   6.5109   9.1840   7.0844   42.839   11.204   36.187   12.257 6.652233 16.60625     ? 
1 1 1    3   26   34 o   28.201   7.8515   3.7256   4.3935  ?    2.4102   6.3635   4.9238   6.0734   26.897   11.033   29.504   11.174 -2.606216 15.70308     ? 
1 1 1    3   26   35 o  118.816   5.6123   99.088   8.8054  ?   104.480   11.694   92.026   13.382  123.014   7.0871  114.618   8.7044 8.396523 11.22469     ? 
1 1 1    3   26   36 o   31.214   8.1237   6.1178   4.4920  ?    7.1450   6.3797   5.1078   6.3259   32.595   11.597   29.833   11.379 2.761454 16.24742     ? 
1 1 1    3   26   37 o   42.098   10.400   11.111   6.0455  ?    19.169   13.699   9.1626   6.7370   48.634   17.023   35.561   11.953 13.07306 20.80033     ? 
1 1 1    3   26   38 o   63.317   7.6837   29.695   6.2983  ?    29.620   8.3123   29.795   9.6512   64.148   9.6608   62.485   11.951 1.662544 15.36731     ? 
1 1 1    3   26   39 o   57.779   8.7539   26.619   6.5715  ?    27.426   9.0347   25.713   9.5758   59.147   11.802   56.410   12.932 2.736385 17.50783     ? 
1 1 1    3   26   40 f   65.816   7.2564   32.760   6.0916  ?    24.544   8.4341   41.721   8.8078   55.790   11.647   75.842   8.6583 -20.05207 14.51271     ? 
1 1 1    3   26   41 o   28.553   7.8550   3.1178   5.0823  ?    10.051   6.7219  -6.1348   7.7653   35.487   11.940   21.618   10.210 13.86850 15.71004     ? 
1 1 1    3   26   42 o   26.180   7.7494   2.7411   4.5719  ?    2.1293   6.5146   3.3349   6.4179   25.626   10.882   26.735   11.036 -1.109163 15.49876     ? 
1 1 1    3   26   43 o   28.844   8.1929   5.3275   5.0499  ?    8.1225   6.5370   1.1908   7.9527   31.781   11.680   25.907   11.492 5.874062 16.38571     ? 
1 1 1    3   27    0 o  312.082   7.0110  658.810   29.278  ?   658.577   41.647  659.038   41.169  312.011   9.9746  312.152   9.8550 0.000000 0.000000     ? 
1 1 1    3   27    1 o  145.131   4.7513  142.154   9.2234  ?   129.251   12.978  155.322   13.110  138.438   6.9894  151.824   6.4380 -13.38564 9.502573     ? 
1 1 1    3   27    2 o  132.890   4.7695  119.196   8.4839  ?   128.313   12.020  110.147   11.976  137.985   6.4948  127.796   6.9865 10.18919 9.539020     ? 
1 1 1    3   27    3 o  100.556   5.0174   68.216   6.7669  ?    68.997   9.5608   67.433   9.5788  101.137   7.0479   99.976   7.1432 1.160629 10.03484     ? 
1 1 1    3   27    4 o  258.749   4.7978  451.455   16.649  ?   442.031   23.489  460.970   23.603  256.023   6.8400  261.474   6.7299 -5.450195 9.595695     ? 
1 1 1    3   27    5 o  128.775   5.6026  110.942   8.8189  ?   109.382   10.466  114.764   16.379  127.423   6.1233  130.126   9.3842 -2.703133 11.20524     ? 
1 1 1    3   27    6 o   67.840   5.9854   31.274   5.2417  ?    31.664   6.5982   30.608   8.6301   68.497   7.1817   67.182   9.5772 1.315109 11.97073     ? 
1 1 1    3   27    7 o  308.189   5.3786  645.880   21.940  ?   671.568   29.120  612.152   33.368  315.524   6.8808  300.855   8.2688 14.66891 10.75723     ? 
1 1 1    3   27    8 o  134.329   5.1635  121.657   9.1938  ?   120.757   12.089  122.891   14.159  133.807   6.7358  134.851   7.8280 -1.043976 10.32707     ? 
1 1 1    3   27    9 o   35.484   7.9451   8.5874   4.3034  ?    10.380   5.4847   5.7161   6.9414   38.436   10.390   32.531   12.023 5.905243 15.89026     ? 
1 1 1    3   27   10 o  189.474   4.8541  241.213   11.933  ?   238.146   15.032  246.441   19.625  187.997   5.9611  190.950   7.6625 -2.953445 9.708218     ? 
1 1 1    3   27   11 o  198.741   5.0876  267.227   13.421  ?   269.751   17.794  263.896   20.440  199.939   6.6353  197.544   7.7142 2.395294 10.17524     ? 
1 1 1    3   27   12 o  153.600   5.5266  159.651   11.386  ?   159.457   16.066  159.848   16.139  153.508   7.8027  153.691   7.8289 -0.1836243 11.05320     ? 
1 1 1    3   27   13 o  268.185   4.8485  485.870   17.441  ?   488.933   24.709  482.828   24.621  269.030   6.8474  267.341   6.8661 1.690063 9.696915     ? 
1 1 1    3   27   14 o  193.563   5.3844  253.602   13.979  ?   256.016   19.879  251.240   19.661  194.473   7.6210  192.654   7.6085 1.819519 10.76885     ? 
1 1 1    3   27   15 o  163.331   5.0572  180.148   10.981  ?   182.846   16.731  178.106   14.553  164.314   7.5916  162.348   6.6834 1.965958 10.11432     ? 
1 1 1    3   27   16 o  230.152   5.1165  357.554   15.655  ?   366.808   23.910  350.610   20.711  232.618   7.6631  227.687   6.7818 4.930756 10.23308     ? 
1 1 1    3   27   17 o  243.558   5.4908  402.617   17.937  ?   398.283   25.371  406.947   25.361  242.231   7.8089  244.885   7.7211 -2.653488 10.98157     ? 
1 1 1    3   27   18 o  114.844   5.5104   89.607   8.4804  ?    94.490   12.044   84.806   11.943  117.982   7.6109  111.707   7.9708 6.274498 11.02082     ? 
1 1 1    3   27   19 o   58.423   6.2358   23.308   4.8797  ?    21.930   6.9070   24.681   6.8949   56.667   9.0872   60.179   8.5420 -3.511948 12.47170     ? 
1 1 1    3   27   20 o  191.780   5.8313  250.385   14.134  ?   251.664   24.495  249.746   17.306  191.628   9.5302  191.933   6.7224 -0.3045197 11.66256     ? 
1 1 1    3   27   21 o  169.906   6.1718  197.457   13.699  ?   197.083   21.991  197.693   17.511  169.401   9.6786  170.412   7.6610 -1.011169 12.34368     ? 
1 1 1    3   27   22 o  188.157   4.7798  240.284   12.058  ?   231.706   16.989  248.993   17.118  184.740   6.8563  191.574   6.6617 -6.833176 9.559646     ? 
1 1 1    3   27   23 o  180.723   5.2250  221.518   12.518  ?   216.575   16.416  228.385   19.351  178.516   6.8560  182.930   7.8866 -4.413895 10.45006     ? 
1 1 1    3   27   24 o  292.944   6.1024  586.989   22.617  ?   583.022   27.701  594.919   39.170  292.570   7.0590  293.318   9.9563 -0.7474365 12.20480     ? 
1 1 1    3   27   25 o  252.141   5.2463  433.171   17.568  ?   434.805   26.798  431.940   23.265  252.274   7.9196  252.009   6.8829 0.2655487 10.49256     ? 
1 1 1    3   27   26 f  107.217   5.9245   78.761   8.5156  ?    77.691   11.823   79.915   12.276  106.488   8.2772  107.945   8.4787 -1.457184 11.84907     ? 
1 1 1    3   27   27 o  208.531   5.2626  298.675   14.524  ?   304.342   19.165  291.028   22.263  211.230   6.7643  205.831   8.0638 5.398499 10.52528     ? 
1 1 1    3   27   28 o   83.007   6.8725   50.073   7.1650  ?    55.133   9.0153   41.397   11.805   89.593   7.5021   76.421   11.517 13.17248 13.74493     ? 
1 1 1    3   27   29 o   76.206   6.2311   40.274   6.2943  ?    40.378   9.6627   40.197   8.2959   76.096   9.4669   76.316   8.1044 -0.2202301 12.46212     ? 
1 1 1    3   27   30 o   40.975   8.0413   12.279   4.7234  ?    8.3143   6.6783   16.248   6.6816   34.924   11.901   47.027   10.818 -12.10298 16.08267     ? 
1 1 1    3   27   31 o   89.079   5.5446   55.107   6.6196  ?    57.709   9.3861   52.532   9.3372   91.237   7.6699   86.920   8.0089 4.316711 11.08920     ? 
1 1 1    3   27   32 o   32.152   7.8447   6.0383   4.4242  ?    1.4538   6.0796   11.199   6.4502   25.407   10.635   38.897   11.535 -13.49078 15.68946     ? 
1 1 1    3   27   33 o  111.088   15.167  106.209   21.772  ?   109.974   30.589  102.344   30.994  113.879   20.792  108.297   22.086 5.581474 30.33346     ? 
1 1 1    3   27   34 o   87.136   6.7551   49.105   7.5103  ?    34.884   9.2053   77.417   12.988   69.855   9.8247  104.417   9.2736 -34.56226 13.51016     ? 
1 1 1    3   27   35 o   18.336   6.1015  -5.9012   3.9033  ?   -8.7564   5.4039  -2.7865   5.6441   16.172   7.8611   20.500   9.3336 -4.327312 12.20305     ? 
1 1 1    3   27   36 o   42.053   9.8356   13.196   6.7296  ?    18.548   9.5533   7.9239   9.4813   48.303   13.959   35.804   13.860 12.49883 19.67116     ? 
1 1 1    3   27   37 o   78.851   7.3165   43.381   7.4510  ?    55.942   12.829   36.986   9.1530   86.466   11.062   71.236   9.5794 15.22980 14.63297     ? 
1 1 1    3   27   38 o   25.888   7.5730   2.1939   4.3791  ?    4.6949   6.2175  -0.2679   6.1687   28.527   11.173   23.249   10.225 5.278599 15.14609     ? 
1 1 1    3   27   39 o   75.844   7.3278   43.449   7.4363  ?    39.601   10.232   47.756   10.826   72.114   10.578   79.574   10.143 -7.460838 14.65564     ? 
1 1 1    3   27   40 o   24.107   7.3701   0.2943   4.5503  ?   -3.6339   6.6988   3.6598   6.2004   21.314   9.8728   26.899   10.945 -5.585211 14.74019     ? 
1 1 1    3   27   41 o   20.028   6.5023  -6.5973   4.1118  ?  -12.7964   5.2741   3.0099   6.5656   13.816   6.9026   26.240   11.021 -12.42412 13.00452     ? 
1 1 1    3   28    0 o   64.832   9.8283   31.824   7.4358  ?    38.910   11.100   26.056   10.015   72.865   12.448   56.799   15.213 0.000000 0.000000     ? 
1 1 1    3   28    1 o  211.286   4.7070  301.310   13.339  ?   303.015   18.870  299.607   18.860  211.887   6.6394  210.686   6.6739 1.201965 9.413955     ? 
1 1 1    3   28    2 o  119.034   4.8438   95.690   7.7311  ?    92.765   10.925   98.624   10.941  117.200   6.9501  120.868   6.7489 -3.668900 9.687683     ? 
1 1 1    3   28    3 o   70.046   5.8931   33.952   5.3458  ?    44.143   7.5777   23.854   7.5426   80.842   6.9883   59.250   9.4909 21.59208 11.78620     ? 
1 1 1    3   28    4 o   76.327   5.5635   39.667   5.6203  ?    32.000   7.8761   47.622   8.0226   68.704   8.5469   83.950   7.1248 -15.24603 11.12709     ? 
1 1 1    3   28    5 o  367.722   5.5890  918.305   27.258  ?   895.211   41.486  935.848   36.158  363.365   8.5120  372.078   7.2452 -8.712830 11.17796     ? 
1 1 1    3   28    6 o  211.415   5.1240  302.643   14.364  ?   305.274   18.986  299.123   21.967  212.623   6.6574  210.206   7.7910 2.417847 10.24801     ? 
1 1 1    3   28    7 o  316.139   5.7580  677.289   24.414  ?   667.059   34.451  687.609   34.604  313.723   8.1871  318.554   8.0987 -4.831573 11.51600     ? 
1 1 1    3   28    8 o   58.573   6.9858   23.454   5.2645  ?    31.067   7.9022   17.379   7.0591   67.649   8.7089   49.497   10.925 18.15182 13.97163     ? 
1 1 1    3   28    9 o  175.300   5.1422  208.631   11.931  ?   212.661   15.739  203.186   18.294  177.429   6.6134  173.171   7.8761 4.258652 10.28443     ? 
1 1 1    3   28   10 o  292.403   6.0282  582.059   22.232  ?   584.986   27.213  576.185   38.552  294.137   6.8978  290.669   9.8883 3.467529 12.05644     ? 
1 1 1    3   28   11 o  121.972   5.8450  100.950   9.1139  ?   100.806   11.296  101.218   15.426  122.074   6.8989  121.869   9.4372 0.2051849 11.68998     ? 
1 1 1    3   28   12 o  236.972   4.7734  379.922   15.172  ?   379.330   21.453  380.514   21.461  236.786   6.7546  237.158   6.7466 -0.3716278 9.546766     ? 
1 1 1    3   28   13 o  127.058   4.8555  109.368   8.2651  ?   115.712   11.713  103.076   11.665  130.762   6.6781  123.353   7.0502 7.408966 9.710936     ? 
1 1 1    3   28   14 o  281.151   4.8888  535.481   18.436  ?   532.708   26.067  538.255   26.077  280.416   6.9306  281.886   6.8969 -1.469940 9.777544     ? 
1 1 1    3   28   15 o  156.790   5.4293  166.956   11.412  ?   174.746   16.282  159.435   15.999  160.412   7.5674  153.168   7.7873 7.244461 10.85855     ? 
1 1 1    3   28   16 o  205.341   5.4488  286.638   15.001  ?   298.066   21.379  275.555   21.055  209.406   7.6115  201.276   7.7988 8.129929 10.89754     ? 
1 1 1    3   28   17 o   29.427   7.3439   4.8482   3.7654  ?    7.8082   5.3713   1.9880   5.2801   33.777   10.628   25.077   10.138 8.700075 14.68785     ? 
1 1 1    3   28   18 o  236.302   5.9168  382.214   17.640  ?   378.386   30.551  384.128   21.605  234.685   9.7056  237.918   6.7702 -3.233276 11.83356     ? 
1 1 1    3   28   19 o  127.044   6.0587  111.141   9.6524  ?   108.016   16.829  112.673   11.783  125.260   10.017  128.828   6.8191 -3.568085 12.11744     ? 
1 1 1    3   28   20 o  216.843   5.2347  320.044   15.029  ?   321.827   23.205  318.755   19.726  217.098   7.9688  216.589   6.7901 0.5088348 10.46939     ? 
1 1 1    3   28   21 o  102.570   5.2785   71.788   7.2616  ?    72.660   10.276   70.918   10.263  103.202   7.4238  101.938   7.5058 1.263573 10.55698     ? 
1 1 1    3   28   22 o  249.768   5.9284  422.899   18.774  ?   414.076   22.964  440.683   32.603  246.696   6.9401  252.840   9.6135 -6.144714 11.85686     ? 
1 1 1    3   28   23 o  166.968   5.2809  190.406   11.671  ?   191.837   15.351  188.447   17.965  167.946   6.8147  165.990   8.0692 1.955429 10.56181     ? 
1 1 1    3   28   24 o  255.078   5.2554  443.633   17.824  ?   453.632   27.176  436.086   23.612  257.296   7.8747  252.859   6.9619 4.436676 10.51085     ? 
1 1 1    3   28   25 o  120.165   5.8578   99.575   9.4334  ?   101.360   13.154   97.686   13.536  121.352   8.0816  118.978   8.4819 2.374146 11.71555     ? 
1 1 1    3   28   26 o  121.597   5.6046  103.664   8.9083  ?   111.649   11.673   92.529   13.785  127.729   6.8136  115.465   8.9007 12.26344 11.20928     ? 
1 1 1    3   28   27 o  118.351   6.9194   98.022   10.641  ?    98.144   13.504   97.823   17.285  119.068   8.4553  117.634   10.955 1.434967 13.83878     ? 
1 1 1    3   28   28 o   39.882   9.0442   11.494   5.4747  ?    10.763   7.5305   12.313   7.9732   38.745   12.624   41.019   12.954 -2.273720 18.08838     ? 
1 1 1    3   28   29 o   92.580   5.8386   60.570   7.1359  ?    66.543   9.6315   53.302   10.625   98.087   7.3208   87.072   9.0974 11.01586 11.67720     ? 
1 1 1    3   28   30 o  120.256   5.1404  100.086   8.2850  ?   104.301   11.701   95.848   11.733  122.882   7.0993  117.631   7.4361 5.250969 10.28088     ? 
1 1 1    3   28   31 o   19.187   6.0609  -4.7245   3.4855  ?  -10.2972   4.7171   1.9766   5.1727   13.922   6.8820   24.453   9.9789 -10.53079 12.12189     ? 
1 1 1    3   28   32 o   38.627   8.0615   10.891   4.5853  ?    7.4826   6.2927   14.749   6.6952   33.051   11.539   44.203   11.261 -11.15168 16.12304     ? 
1 1 1    3   28   33 o   95.484   5.9076   63.970   7.5463  ?    59.584   10.238   69.189   11.167   91.948   8.3010   99.020   8.4080 -7.072227 11.81529     ? 
1 1 1    3   28   34 o   79.502   6.1318   44.790   6.5366  ?    46.298   9.2944   43.314   9.1948   80.877   8.5678   78.127   8.7743 2.749542 12.26363     ? 
1 1 1    3   28   35 o  148.549   5.4700  155.885   10.783  ?   155.869   16.458  155.896   14.274  147.983   8.2914  149.116   7.1368 -1.133377 10.93994     ? 
1 1 1    3   28   36 o   37.272   8.8474   9.6841   5.3722  ?    16.539   8.4948   5.1152   6.9352   44.791   13.226   29.753   11.754 15.03804 17.69472     ? 
1 1 1    3   28   37 o   23.928   7.4602  -0.5426   4.7708  ?   -3.8955   7.2822   1.9786   6.3146   22.338   10.328   25.518   10.768 -3.180286 14.92045     ? 
1 1 1    3   28   38 o   46.919   9.9142   19.932   7.0663  ?    13.508   10.897   24.593   9.2826   39.820   14.995   54.018   12.974 -14.19854 19.82849     ? 
1 1 1    3   28   39 o   26.711   7.9849   2.7306   4.9282  ?    3.2824   6.9805   2.1822   6.9587   27.249   11.400   26.174   11.184 1.074799 15.96982     ? 
1 1 1    3   28   40 o   63.441   8.8868   35.254   7.3644  ?    29.283   10.661   40.704   10.185   55.868   14.197   71.014   10.693 -15.14643 17.77369     ? 
1 1 1    3   29    0 o   50.853   12.155   19.994   7.3428  ?    13.766   8.8242   34.016   13.240   37.342   16.627   64.364   17.734 -0.000000 0.000000     ? 
1 1 1    3   29    1 o   83.571   5.7603   47.918   6.3521  ?    44.327   9.6830   50.630   8.4162   80.687   8.9471   86.456   7.2577 -5.768394 11.52057     ? 
1 1 1    3   29    2 o  202.167   4.7205  276.589   12.783  ?   258.755   18.006  294.711   18.150  195.544   6.8650  208.790   6.4811 -13.24600 9.441010     ? 
1 1 1    3   29    3 f  268.503   5.5554  489.266   20.004  ?   478.396   28.205  500.270   28.377  265.476   7.9209  271.530   7.7916 -6.054169 11.11080     ? 
1 1 1    3   29    4 o  116.282   5.6682   91.871   8.8333  ?    92.992   12.290   90.673   12.705  117.050   7.8282  115.514   8.1997 1.536026 11.33646     ? 
1 1 1    3   29    5 o  222.652   5.1212  334.764   15.149  ?   327.556   19.992  344.484   23.214  219.992   6.7753  225.312   7.6814 -5.320160 10.24249     ? 
1 1 1    3   29    6 o  127.863   6.4506  116.052   10.547  ?   132.015   13.676   92.621   16.570  139.543   7.3067  116.184   10.633 23.35883 12.90123     ? 
1 1 1    3   29    7 o  191.711   5.4930  244.279   12.857  ?   237.052   15.195  262.498   24.126  187.294   6.0484  196.128   9.1710 -8.833786 10.98592     ? 
1 1 1    3   29    8 o  273.859   5.6500  498.194   18.872  ?   482.551   22.279  537.932   35.509  267.145   6.2176  280.573   9.4356 -13.42810 11.29996     ? 
1 1 1    3   29    9 o  183.175   5.8150  228.648   13.442  ?   229.283   16.454  227.373   23.307  184.014   6.6664  182.337   9.5298 1.676788 11.63004     ? 
1 1 1    3   29   10 o  138.843   5.6287  127.132   9.5146  ?   121.907   11.195  140.722   18.056  134.243   6.2173  143.444   9.3849 -9.200821 11.25748     ? 
1 1 1    3   29   11 o   67.627   6.1727   32.251   5.2818  ?    34.832   6.6335   27.780   8.7303   71.669   6.9006   63.584   10.237 8.085213 12.34532     ? 
1 1 1    3   29   12 o  117.263   4.9719   93.395   7.8131  ?    97.881   11.052   88.913   11.047  120.113   6.8598  114.412   7.1987 5.700729 9.943722     ? 
1 1 1    3   29   13 o  143.084   5.1970  139.861   9.8752  ?   144.487   13.208  133.997   14.870  145.933   6.7479  140.235   7.9058 5.697723 10.39397     ? 
1 1 1    3   29   14 o  195.345   5.0755  259.053   13.185  ?   257.166   17.515  261.523   20.031  194.688   6.7071  196.002   7.6195 -1.313919 10.15093     ? 
1 1 1    3   29   15 o  136.070   4.8060  125.725   8.7669  ?   130.381   12.402  121.076   12.394  138.618   6.6706  133.521   6.9206 5.097260 9.612016     ? 
1 1 1    3   29   16 o   85.748   5.7055   50.077   6.5060  ?    51.219   9.9132   49.213   8.6229   86.511   8.5432   84.984   7.5647 1.526810 11.41097     ? 
1 1 1    3   29   17 o  127.940   7.3120  108.513   10.406  ?   122.392   22.662  104.805   11.714  131.810   12.818  124.070   7.0392 7.739639 14.62403     ? 
1 1 1    3   29   18 o   33.822   8.5800   6.5710   4.8113  ?    9.0867   7.9856   5.1374   6.0283   37.395   13.002   30.249   11.199 7.145716 17.16003     ? 
1 1 1    3   29   19 o  128.873   4.9295  113.014   8.5151  ?   118.423   12.091  107.692   11.994  131.969   6.8308  125.777   7.1093 6.192688 9.859086     ? 
1 1 1    3   29   20 o  110.695   5.5125   82.835   8.0968  ?    78.027   10.580   89.631   12.578  106.967   7.3743  114.423   8.1957 -7.456032 11.02493     ? 
1 1 1    3   29   21 o   54.903   7.8507   21.751   5.5662  ?    21.579   7.5560   21.954   8.2309   54.792   10.665   55.015   11.523 -0.2233047 15.70141     ? 
1 1 1    3   29   22 o   77.809   6.3638   43.153   6.3632  ?    47.404   8.1943   36.697   10.099   83.186   7.3441   72.432   10.395 10.75404 12.72766     ? 
1 1 1    3   29   23 o  135.544   5.7450  126.534   10.429  ?   117.227   14.448  136.658   15.069  130.281   8.2681  140.805   7.9788 -10.52402 11.49007     ? 
1 1 1    3   29   24 o  101.324   6.0462   71.372   8.1808  ?    76.715   11.378   65.655   11.770  105.449   8.0448   97.200   9.0280 8.248909 12.09234     ? 
1 1 1    3   29   25 o  117.933   5.3120   95.037   8.3607  ?    88.351   11.163  103.580   12.618  113.315   7.3444  122.550   7.6765 -9.234863 10.62400     ? 
1 1 1    3   29   26 o   34.639   9.0299   7.5551   5.4801  ?    6.7280   8.7045   8.0982   7.0533   34.541   13.305   34.737   12.211 -0.1958733 18.05970     ? 
1 1 1    3   29   27 o  120.524   5.6974  103.000   8.9955  ?    90.265   13.718  112.607   11.915  113.296   9.0272  127.752   6.9534 -14.45599 11.39474     ? 
1 1 1    3   29   28 o  115.024   5.1855   91.501   7.9994  ?    89.755   11.251   93.285   11.376  113.900   7.3645  116.148   7.3021 -2.248428 10.37092     ? 
1 1 1    3   29   29 o   89.682   5.5839   56.073   6.6978  ?    60.165   9.4111   51.872   9.5344   93.151   7.5323   86.214   8.2451 6.937485 11.16770     ? 
1 1 1    3   29   30 o  118.459   5.2971   97.997   8.3948  ?   105.179   11.824   90.698   11.920  123.035   7.1651  113.884   7.8038 9.151657 10.59423     ? 
1 1 1    3   29   31 o   48.286   8.6184   17.557   5.8783  ?    26.481   8.6747   9.9800   7.9934   59.334   11.313   37.238   13.005 22.09613 17.23680     ? 
1 1 1    3   29   32 o   50.353   8.9229   19.442   5.9886  ?    22.457   9.0911   17.132   7.9596   53.704   12.802   47.002   12.434 6.701965 17.84588     ? 
1 1 1    3   29   33 o   38.831   8.3391   11.480   4.8545  ?    14.958   6.9317   8.1318   6.8009   43.856   11.604   33.806   11.980 10.04976 16.67821     ? 
1 1 1    3   29   34 o   92.616   6.1703   62.227   7.6095  ?    62.354   11.448   62.126   10.185   92.266   9.2506   92.965   8.1681 -0.6991119 12.34070     ? 
1 1 1    3   29   35 o   52.054   8.0292   21.383   5.4561  ?    23.863   7.7704   18.970   7.6628   55.451   10.836   48.656   11.851 6.794643 16.05840     ? 
1 1 1    3   29   36 o   74.354   6.9975   41.223   6.9065  ?    46.228   10.742   37.697   9.0171   77.796   10.295   70.912   9.4803 6.883278 13.99504     ? 
1 1 1    3   29   37 o   39.660   8.9015   12.965   5.3398  ?    15.740   7.9389   10.673   7.2160   43.067   12.803   36.253   12.370 6.814026 17.80294     ? 
1 1 1    3   29   38 o   77.668   7.2703   48.569   7.3120  ?    52.810   9.5810   42.652   11.316   83.657   8.5385   71.680   11.769 11.97746 14.54052     ? 
1 1 1    3   30    0 o   46.038   10.933   19.729   6.5617  ?    25.228   8.7555   12.683   9.9110   56.854   13.200   35.221   17.433 -0.000000 0.000000     ? 
1 1 1    3   30    1 o  111.727   4.9683   84.780   7.4271  ?    77.312   10.421   92.488   10.588  106.674   7.2833  116.780   6.7595 -10.10552 9.936645     ? 
1 1 1    3   30    2 o  222.852   5.1698  338.186   15.266  ?   342.277   20.160  332.688   23.373  224.672   6.6900  221.032   7.8837 3.639862 10.33964     ? 
1 1 1    3   30    3 o  157.270   5.1815  168.895   10.772  ?   173.151   14.191  163.109   16.547  159.810   6.6202  154.730   7.9728 5.079819 10.36304     ? 
1 1 1    3   30    4 o   88.590   5.7063   52.900   6.7079  ?    49.667   8.7620   57.477   10.426   85.430   7.6466   91.750   8.4722 -6.320198 11.41269     ? 
1 1 1    3   30    5 o   64.654   6.2774   29.302   5.1692  ?    37.001   7.3692   21.844   7.2529   73.758   7.4489   55.551   10.106 18.20674 12.55485     ? 
1 1 1    3   30    6 o  193.586   5.0869  253.967   13.104  ?   260.262   19.923  249.168   17.396  195.548   7.5957  191.624   6.7684 3.923859 10.17380     ? 
1 1 1    3   30    7 o   98.971   6.0070   65.953   7.2229  ?    64.659   8.5292   69.233   13.581   97.655   6.5116  100.287   10.096 -2.632736 12.01392     ? 
1 1 1    3   30    8 o  100.735   5.9772   63.632   7.7246  ?    49.946   9.4112   91.886   13.523   85.553   8.2013  115.916   8.6975 -30.36303 11.95441     ? 
1 1 1    3   30    9 o   44.745   7.8216   13.848   4.6823  ?    10.335   6.1196   18.809   7.2720   38.242   11.207   51.247   10.914 -13.00497 15.64318     ? 
1 1 1    3   30   10 o   78.559   7.8145   49.428   6.4868  ?    56.051   7.6238   32.056   12.347   90.940   6.2501   66.178   14.325 24.76212 15.62904     ? 
1 1 1    3   30   11 o   42.124   8.0900   13.216   4.5460  ?    14.556   5.4340   10.093   8.2982   45.258   9.2635   38.991   13.266 6.266750 16.17994     ? 
1 1 1    3   30   12 o   40.018   8.3875   10.524   4.4559  ?    9.2224   5.2492   13.882   8.4298   36.045   10.327   43.991   13.219 -7.945812 16.77502     ? 
1 1 1    3   30   13 o   89.323   5.7827   53.966   6.8556  ?    50.316   8.9560   59.130   10.654   85.807   7.7816   92.839   8.5559 -7.032265 11.56531     ? 
1 1 1    3   30   14 o   64.075   7.5047   29.250   6.1629  ?    36.542   8.7634   22.115   8.6687   72.924   8.9595   55.226   12.042 17.69709 15.00943     ? 
1 1 1    3   30   15 o   22.588   7.0319  -1.3714   4.1368  ?   -5.6961   7.0989   0.8524   5.0905   21.885   10.146   23.291   9.7387 -1.406488 14.06375     ? 
1 1 1    3   30   16 o   45.026   8.2882   15.680   5.0722  ?    9.6789   8.8784   18.587   6.1799   38.827   13.695   51.224   9.3388 -12.39703 16.57636     ? 
1 1 1    3   30   17 o   62.362   8.0697   28.586   6.0813  ?    25.235   10.664   30.201   7.4029   58.394   13.829   66.330   8.3208 -7.936192 16.13940     ? 
1 1 1    3   30   18 o   61.240   6.5608   26.552   5.1730  ?    21.441   7.3304   31.622   7.3012   54.632   10.383   67.849   8.0228 -13.21648 13.12156     ? 
1 1 1    3   30   19 o  106.974   6.1827   77.620   8.4687  ?    74.084   10.419   84.506   14.538  103.900   7.4762  110.049   9.8494 -6.149719 12.36542     ? 
1 1 1    3   30   20 o  196.038   5.2762  264.044   13.703  ?   264.003   18.034  264.100   21.076  196.391   6.8463  195.685   8.0300 0.7060089 10.55237     ? 
1 1 1    3   30   21 o  155.062   6.0373  169.805   11.844  ?   177.533   14.728  155.655   19.927  161.042   6.8182  149.082   9.9655 11.95918 12.07467     ? 
1 1 1    3   30   22 o  141.465   5.6475  138.528   10.700  ?   144.505   14.972  132.288   15.296  144.731   7.7124  138.199   8.2520 6.531998 11.29502     ? 
1 1 1    3   30   23 o   60.527   7.8358   27.183   6.0671  ?    14.399   8.3337   41.599   8.8499   43.820   13.138   77.233   8.5430 -33.41336 15.67158     ? 
1 1 1    3   30   24 o   81.478   6.3059   46.975   6.7541  ?    44.548   10.477   48.701   8.8352   79.258   9.8549   83.698   7.8700 -4.439850 12.61175     ? 
1 1 1    3   30   25 o  131.759   6.8206  123.835   11.572  ?   118.928   18.974  126.740   14.602  128.629   10.998  134.888   8.0707 -6.258453 13.64129     ? 
1 1 1    3   30   26 o   46.690   9.8356   14.486   6.0305  ?    22.884   11.816   11.527   7.0127   53.867   15.512   39.513   12.097 14.35429 19.67121     ? 
1 1 1    3   30   27 o  145.448   5.0180  146.521   9.7786  ?   137.798   13.741  155.473   13.919  140.949   7.2681  149.948   6.9206 -8.998932 10.03594     ? 
1 1 1    3   30   28 f  118.688   5.5780   98.084   8.8357  ?    92.388   11.804  105.343   13.325  114.945   7.6564  122.431   8.1141 -7.486542 11.15609     ? 
1 1 1    3   30   29 o  120.905   5.2802  102.003   8.5575  ?    97.372   11.897  106.968   12.319  118.035   7.5144  123.776   7.4200 -5.741577 10.56042     ? 
1 1 1    3   30   30 o   91.364   10.053   64.698   12.318  ?    65.588   17.624   63.848   17.223   91.910   14.296   90.818   14.138 1.091576 20.10645     ? 
1 1 1    3   30   31 o   36.799   8.4085   9.7458   4.8778  ?    5.9262   6.5089   14.639   7.3668   30.578   11.571   43.019   12.203 -12.44097 16.81706     ? 
1 1 1    3   30   32 o   67.198   6.6571   33.182   5.9659  ?    29.048   8.3355   37.523   8.5425   62.574   9.9314   71.822   8.8676 -9.247623 13.31416     ? 
1 1 1    3   30   33 o   40.536   8.7571   13.078   5.2090  ?    15.861   7.8185   10.856   6.9849   44.007   12.602   37.064   12.163 6.943081 17.51416     ? 
1 1 1    3   30   34 o   32.363   8.1154   7.6558   4.5892  ?    4.3449   6.5358   10.876   6.4454   28.031   11.298   36.694   11.654 -8.662571 16.23079     ? 
1 1 1    3   30   35 o   29.104   7.3874  -0.2363   4.6845  ?    14.507   7.3964 -10.1112   6.0534   41.651   12.352   16.556   8.1063 25.09588 14.77484     ? 
1 1 1    3   30   36 o   34.152   9.2762   9.1265   5.7779  ?    12.194   9.6430   7.4084   7.2168   37.013   14.065   31.290   12.098 5.722105 18.55237     ? 
1 1 1    3   31    0 o  209.464   8.3971  300.555   22.125  ?   311.828   38.338  294.926   27.091  211.404   13.651  207.525   9.7821 -0.000000 0.000000     ? 
1 1 1    3   31    1 o  130.685   7.9920  118.990   12.272  ?   118.995   14.290  118.976   23.954  131.893   8.0774  129.476   13.793 2.417191 15.98407     ? 
1 1 1    3   31    2 o   48.296   8.4248   16.942   5.5293  ?    21.848   7.8778   12.178   7.7627   55.160   11.033   41.433   12.735 13.72697 16.84953     ? 
1 1 1    3   31    3 o   31.509   7.7865   6.2481   4.0522  ?    6.5387   5.8108   5.9729   5.6537   32.013   11.093   31.006   10.930 1.007284 15.57303     ? 
1 1 1    3   31    4 o  267.632   5.9397  490.485   20.197  ?   489.507   24.874  492.378   34.604  268.171   6.9152  267.092   9.6593 1.078186 11.87949     ? 
1 1 1    3   31    5 o  244.405   5.2129  407.357   16.926  ?   406.895   22.444  407.965   25.772  244.528   6.8431  244.282   7.8658 0.2459869 10.42585     ? 
1 1 1    3   31    6 o  130.631   5.2738  116.110   9.1707  ?   113.881   12.191  119.016   13.919  129.316   7.0284  131.947   7.8648 -2.631073 10.54768     ? 
1 1 1    3   31    7 o  218.788   6.0028  334.570   16.466  ?   347.667   20.245  308.978   28.301  226.143   6.6745  211.433   9.9792 14.70975 12.00555     ? 
1 1 1    3   31    8 o  146.428   5.0061  144.832   9.5297  ?   141.472   12.014  150.532   15.649  144.408   6.2026  148.448   7.8596 -4.039551 10.01229     ? 
1 1 1    3   31    9 o  306.484   5.4024  639.215   21.988  ?   629.182   29.023  652.731   33.687  304.014   7.1175  308.954   8.1292 -4.939575 10.80475     ? 
1 1 1    3   31   10 o  116.395   5.4615   92.732   8.4360  ?    94.246   11.204   90.750   12.819  117.654   7.0997  115.135   8.3009 2.518860 10.92291     ? 
1 1 1    3   31   11 o  105.326   5.5969   75.639   7.8384  ?    74.182   10.380   77.571   11.957  104.273   7.4218  106.379   8.3797 -2.106705 11.19382     ? 
1 1 1    3   31   12 o   43.593   6.9533   11.865   4.7619  ?    0.9219   6.3411   26.018   7.2113   25.697   10.814   61.490   8.7435 -35.79367 13.90669     ? 
1 1 1    3   31   13 o   69.212   8.5636   34.649   7.6935  ?    30.084   11.123   38.837   10.653   63.864   13.412   74.560   10.652 -10.69606 17.12716     ? 
1 1 1    3   31   14 o   81.230   7.1226   47.306   7.1147  ?    42.549   12.529   49.570   8.6435   77.450   12.061   85.010   7.5805 -7.559799 14.24514     ? 
1 1 1    3   31   15 o  149.605   5.3662  154.066   10.579  ?   152.208   16.514  155.360   13.776  148.491   8.2912  150.719   6.8146 -2.227097 10.73234     ? 
1 1 1    3   31   16 o   51.839   7.1246   19.484   4.8103  ?    14.021   6.8173   24.901   6.7883   43.677   11.484   60.000   8.4350 -16.32298 14.24922     ? 
1 1 1    3   31   17 o  249.037   6.3284  429.788   20.733  ?   425.910   26.797  435.571   32.725  248.465   8.0409  249.609   9.7744 -1.143997 12.65683     ? 
1 1 1    3   31   18 o  160.901   5.7983  179.024   12.512  ?   182.190   17.827  175.949   17.566  162.309   8.1887  159.492   8.2113 2.817459 11.59660     ? 
1 1 1    3   31   19 o  175.927   6.4541  215.167   14.951  ?   209.704   19.292  223.383   23.659  173.791   8.2760  178.062   9.9060 -4.270844 12.90816     ? 
1 1 1    3   31   20 f   85.639   6.5331   51.492   7.2428  ?    51.295   9.1311   51.827   11.894   85.942   7.9213   85.336   10.391 0.6053391 13.06611     ? 
1 1 1    3   31   21 o   67.801   7.6454   33.771   6.5171  ?    22.418   9.0069   46.246   9.4415   54.358   12.599   81.244   8.6641 -26.88594 15.29082     ? 
1 1 1    3   31   22 o   81.525   6.3664   46.950   6.9082  ?    40.883   9.8271   52.878   9.7132   76.018   9.6379   87.032   8.3207 -11.01398 12.73276     ? 
1 1 1    3   31   23 o   44.495   8.1495   15.110   4.9133  ?    12.468   7.6889   16.933   6.3876   40.978   12.687   48.013   10.232 -7.035442 16.29892     ? 
1 1 1    3   31   24 o   82.317   7.2929   46.334   7.8483  ?    63.889   12.592   35.183   10.036   94.697   9.9140   69.937   10.699 24.76048 14.58588     ? 
1 1 1    3   31   25 o   57.783   7.0728   24.293   5.3603  ?    22.847   7.5486   25.764   7.6129   55.473   10.530   60.092   9.4452 -4.618240 14.14562     ? 
1 1 1    3   31   26 o  116.494   5.2752   94.785   8.2400  ?    97.503   11.658   92.072   11.648  118.230   7.3515  114.758   7.5674 3.471954 10.55038     ? 
1 1 1    3   31   27 o  158.251   5.3203  174.009   11.221  ?   165.787   14.917  184.726   17.031  154.236   7.2106  162.265   7.8249 -8.029007 10.64058     ? 
1 1 1    3   31   28 o   81.766   5.8016   47.305   6.3506  ?    43.496   8.8436   51.362   9.1252   78.251   8.4258   85.280   7.9775 -7.029106 11.60323     ? 
1 1 1    3   31   29 o   89.354   6.2411   57.810   7.4299  ?    57.515   9.9554   58.180   11.163   89.485   8.2943   89.222   9.3278 0.2638931 12.48211     ? 
1 1 1    3   31   30 o   92.232   6.0951   61.394   7.5124  ?    59.303   10.134   63.946   11.193   90.720   8.3286   93.744   8.9015 -3.024033 12.19020     ? 
1 1 1    3   31   31 o   83.142   5.9473   50.244   6.6231  ?    46.940   9.2760   53.680   9.4597   80.189   8.6243   86.096   8.1915 -5.907791 11.89450     ? 
1 1 1    3   31   32 o   44.068   8.2410   16.360   5.3841  ?    8.4237   7.9057   23.225   7.3528   33.671   12.750   54.465   10.445 -20.79425 16.48198     ? 
1 1 1    3   31   33 o   44.551   8.2689   16.278   5.0677  ?    12.976   7.0176   19.877   7.3260   39.523   12.102   49.579   11.272 -10.05547 16.53784     ? 
1 1 1    3   31   34 o   29.218   7.8637   5.3180   4.8821  ?    10.544   6.3063  -2.4987   7.7128   35.313   11.555   23.123   10.669 12.19076 15.72742     ? 
1 1 1    3   32    0 o  147.340   6.9661  150.149   13.603  ?   144.792   19.539  155.187   18.949  144.605   10.190  150.076   9.5007 0.000000 0.000000     ? 
1 1 1    3   32    1 o   83.736   5.8185   47.629   6.4984  ?    53.231   9.8415   43.299   8.6531   88.030   8.3350   79.441   8.1208 8.588783 11.63704     ? 
1 1 1    3   32    2 o  243.048   6.3035  407.104   20.101  ?   407.995   31.900  406.517   25.886  242.575   9.8045  243.522   7.9252 -0.9471436 12.60701     ? 
1 1 1    3   32    3 o  273.825   6.3305  511.706   22.806  ?   545.650   36.410  489.791   29.256  280.575   9.6749  267.074   8.1669 13.50104 12.66104     ? 
1 1 1    3   32    4 o   56.076   8.0220   24.075   5.9251  ?    12.145   8.7234   34.292   8.0731   41.576   13.590   70.576   8.5282 -29.00004 16.04394     ? 
1 1 1    3   32    5 o  204.329   5.2972  288.237   14.263  ?   271.874   21.966  300.166   18.754  198.835   8.2364  209.823   6.6637 -10.98889 10.59448     ? 
1 1 1    3   32    6 o  176.381   6.0676  215.929   13.338  ?   210.696   23.520  218.409   16.195  173.866   10.085  178.896   6.7490 -5.030441 12.13523     ? 
1 1 1    3   32    7 o   69.545   8.6557   38.268   6.8631  ?    27.490   12.563   42.854   8.1939   60.094   15.488   78.997   7.7332 -18.90296 17.31143     ? 
1 1 1    3   32    8 o   85.564   7.1482   50.572   8.1484  ?    45.946   10.786   56.721   12.436   81.129   9.9122   89.999   10.302 -8.870132 14.29646     ? 
1 1 1    3   32    9 o  141.975   6.3955  138.440   11.949  ?   147.649   19.059  132.477   15.337  145.419   9.7712  138.530   8.2541 6.888336 12.79094     ? 
1 1 1    3   32   10 o   45.430   8.4821   15.420   5.5773  ?    8.2724   8.1328   21.766   7.6630   36.120   13.066   54.740   10.820 -18.61990 16.96428     ? 
1 1 1    3   32   11 o  270.812   8.0656  516.422   23.076  ?   525.401   52.175  514.239   25.729  267.672   14.532  273.953   7.0020 -6.280945 16.13116     ? 
1 1 1    3   32   12 o  111.357   6.9732   88.963   10.009  ?    77.173   15.862   96.762   12.901  104.326   11.335  118.389   8.1246 -14.06255 13.94638     ? 
1 1 1    3   32   13 o  262.604   5.0847  472.031   17.355  ?   467.514   21.949  479.566   28.347  261.679   6.2534  263.529   8.0196 -1.850555 10.16948     ? 
1 1 1    3   32   14 o  107.800   5.4589   79.677   7.8655  ?    73.197   10.609   87.587   11.721  102.982   7.6804  112.619   7.7594 -9.636330 10.91770     ? 
1 1 1    3   32   15 o  112.409   5.6852   88.597   8.4180  ?    93.529   11.120   81.978   12.883  116.521   7.1150  108.298   8.8693 8.223099 11.37047     ? 
1 1 1    3   32   16 o   48.143   8.2497   20.300   6.0627  ?    27.970   7.2166   1.9025   11.177   63.281   8.5022   33.004   14.140 30.27734 16.49943     ? 
1 1 1    3   32   17 o   33.501   7.8561   7.2180   5.0860  ?    13.304   6.0938  -6.7546   9.2333   42.324   10.722   24.677   11.485 17.64707 15.71214     ? 
1 1 1    3   32   18 o   76.597   7.1200   42.110   6.9226  ?    43.056   8.5934   40.362   11.684   78.585   8.1526   74.609   11.675 3.975998 14.23998     ? 
1 1 1    3   32   19 o   88.503   6.0362   54.273   7.1171  ?    50.939   9.4305   58.684   10.848   85.501   8.2232   91.505   8.8386 -6.003777 12.07230     ? 
1 1 1    3   32   20 o  296.660   5.4685  611.408   21.539  ?   609.487   32.811  612.862   28.552  295.509   8.2780  297.812   7.1478 -2.302795 10.93696     ? 
1 1 1    3   32   21 o   47.293   9.3277   17.090   6.0465  ?    18.357   9.6013   16.257   7.7839   48.465   13.991   46.122   12.340 2.343140 18.65544     ? 
1 1 1    3   32   22 o  177.786   5.3989  221.170   12.708  ?   219.363   19.530  222.498   16.736  176.554   8.2470  179.018   6.9698 -2.463547 10.79774     ? 
1 1 1    3   32   23 o   84.023   7.2935   51.161   8.1778  ?    51.968   11.094   50.200   12.102   85.094   9.7201   82.952   10.877 2.142532 14.58696     ? 
1 1 1    3   32   24 o   76.030   6.3199   41.135   6.4296  ?    44.398   9.1198   37.910   9.0661   79.197   8.5852   72.862   9.2767 6.335114 12.63973     ? 
1 1 1    3   32   25 o  196.830   4.9805  270.298   13.148  ?   266.576   18.559  274.048   18.630  195.430   7.0799  198.230   7.0069 -2.799469 9.961041     ? 
1 1 1    3   32   26 o  143.514   5.1451  145.352   9.9036  ?   146.781   14.008  143.923   14.004  144.255   7.2396  142.773   7.3126 1.482101 10.29011     ? 
1 1 1    3   32   27 o   71.320   7.1542   39.304   6.3638  ?    48.152   8.6786   29.013   9.3594   82.033   7.8874   60.607   11.938 21.42635 14.30840     ? 
1 1 1    3   32   28 o  105.236   5.8516   80.334   8.1932  ?    84.250   11.116   75.677   12.123  108.617   7.6301  101.855   8.8739 6.761597 11.70316     ? 
1 1 1    3   32   29 o   84.136   6.5641   53.572   7.2393  ?    61.724   9.8962   44.187   10.618   92.220   8.0005   76.052   10.409 16.16816 13.12823     ? 
1 1 1    3   32   30 o   53.062   8.0566   22.608   5.5736  ?    26.239   8.0250   19.224   7.7468   57.768   10.753   48.356   12.001 9.412022 16.11317     ? 
1 1 1    3   32   31 o   69.154   7.2986   37.111   6.7500  ?    35.541   9.7433   38.560   9.3602   67.312   10.792   70.995   9.8295 -3.683441 14.59725     ? 
1 1 1    3   32   32 o   45.343   8.6240   17.917   5.4041  ?    14.725   7.3800   21.608   7.9351   40.689   12.401   49.997   11.988 -9.308220 17.24793     ? 
1 1 1    3   33    0 o  132.758   9.3564  130.627   15.051  ?   110.686   24.805  142.245   18.934  122.465   15.830  143.051   9.9797 -0.000000 0.000000     ? 
1 1 1    3   33    1 o   32.475   9.4335   4.4605   5.9748  ?  -12.0945   15.764   7.2374   6.4565   31.624   14.813   33.325   11.685 -1.701481 18.86698     ? 
1 1 1    3   33    2 o  116.650   8.8502   88.738   12.666  ?   121.559   24.561   76.846   14.784  128.861   14.210  104.439   10.554 24.42164 17.70046     ? 
1 1 1    3   33    3 o   90.381   8.9277   52.160   8.2308  ?    69.955   20.725   48.828   8.9684   96.642   15.989   84.121   7.9486 12.52097 17.85534     ? 
1 1 1    3   33    4 f   47.862   9.2099   17.642   5.7180  ?    14.260   11.228   18.826   6.6441   44.716   15.425   51.008   10.069 -6.291885 18.41986     ? 
1 1 1    3   33    5 o  166.509   6.0451  196.467   12.615  ?   179.880   21.602  205.051   15.541  159.986   10.067  173.033   6.6960 -13.04733 12.09025     ? 
1 1 1    3   33    6 o  141.316   4.9616  137.320   9.3882  ?   128.883   13.327  145.631   13.227  136.885   7.2586  145.747   6.7662 -8.861603 9.923186     ? 
1 1 1    3   33    7 f   83.625   5.7842   49.108   6.3512  ?    38.005   8.9945   60.149   8.9693   73.751   9.0926   93.500   7.1519 -19.74957 11.56831     ? 
1 1 1    3   33    8 o  107.343   5.7160   81.553   8.0326  ?    69.968   12.175   90.481   10.689   99.987   9.0784  114.700   6.9478 -14.71238 11.43198     ? 
1 1 1    3   33    9 o   74.034   6.4523   38.590   6.2942  ?    39.294   8.2263   37.595   9.7755   75.178   8.1581   72.890   9.9987 2.288406 12.90461     ? 
1 1 1    3   33   10 o   27.433   7.7187   2.2771   4.3328  ?   -0.6336   5.6339   6.4908   6.7788   22.522   9.8420   32.345   11.893 -9.822794 15.43746     ? 
1 1 1    3   33   11 o   88.903   6.7954   55.223   7.6944  ?    58.066   13.230   53.770   9.4586   89.916   10.970   87.890   8.0235 2.026352 13.59088     ? 
1 1 1    3   33   12 o   73.425   7.3483   37.842   6.7639  ?    36.673   8.1814   40.367   12.023   72.429   8.4215   74.422   12.044 -1.993591 14.69660     ? 
1 1 1    3   33   13 o  115.216   6.5985   95.086   9.4909  ?    97.995   11.620   89.255   16.451  119.018   7.2788  111.414   11.008 7.603287 13.19707     ? 
1 1 1    3   33   14 o  145.143   6.4625  144.712   12.321  ?   132.227   15.655  165.034   19.972  137.571   8.4842  152.714   9.7505 -15.14322 12.92493     ? 
1 1 1    3   33   15 o  166.188   6.4997  194.152   14.082  ?   193.753   17.948  194.790   22.712  166.894   8.0178  165.482   10.232 1.411087 12.99944     ? 
1 1 1    3   33   16 o  158.445   5.7303  174.958   12.167  ?   165.079   16.988  185.363   17.435  153.755   8.2376  163.135   7.9678 -9.381042 11.46052     ? 
1 1 1    3   33   17 o   43.075   8.6378   14.084   5.1903  ?    14.275   7.8917   13.939   6.8902   43.234   12.743   42.915   11.665 0.3193512 17.27562     ? 
1 1 1    3   33   18 o  164.835   5.3254  189.425   11.677  ?   191.638   17.713  187.724   15.529  165.279   7.9899  164.392   7.0427 0.8873901 10.65072     ? 
1 1 1    3   33   19 o  117.999   6.8242   99.958   10.492  ?    98.992   16.860  100.568   13.404  116.591   10.781  119.407   8.3691 -2.815628 13.64841     ? 
1 1 1    3   33   20 o   75.274   8.0274   42.790   7.3616  ?    39.508   12.500   44.533   9.1089   71.208   13.583   79.341   8.5594 -8.133202 16.05475     ? 
1 1 1    3   33   21 o   95.526   6.4049   67.827   7.7761  ?    52.478   12.124   78.555   10.136   84.858   10.652  106.194   7.1158 -21.33565 12.80984     ? 
1 1 1    3   33   22 o   74.899   7.4559   41.616   7.2999  ?    43.691   9.5170   38.652   11.378   78.020   9.0943   71.779   11.818 6.240791 14.91174     ? 
1 1 1    3   33   23 o   46.664   7.7906   17.036   4.8986  ?    22.181   6.9741   12.026   6.8821   54.229   9.9550   39.099   11.986 15.13010 15.58116     ? 
1 1 1    3   33   24 o   40.478   8.4053   13.020   4.8607  ?    12.264   6.6967   13.862   7.0665   39.332   11.774   41.625   11.999 -2.292103 16.81060     ? 
1 1 1    3   33   25 o   54.350   7.2648   22.949   5.0948  ?    13.827   7.1209   32.516   7.2923   41.459   12.072   67.242   8.0854 -25.78263 14.52962     ? 
1 1 1    3   33   26 o   24.039   7.1717   1.0282   4.1350  ?   -2.4577   5.9373   4.3116   5.7623   20.826   9.5172   27.252   10.731 -6.426563 14.34333     ? 
1 1 1    3   33   27 o   57.975   8.9837   30.202   6.8395  ?    19.356   11.263   36.537   8.6083   45.902   15.456   70.047   9.1623 -24.14507 17.96749     ? 
1 1 1    3   33   28 o   20.517   6.5449  -2.8346   4.1444  ?  -10.8753   6.8982   1.7070   5.1843   17.799   8.7020   23.236   9.7784 -5.436924 13.08976     ? 
1 1 1    3   33   29 o   29.480   8.0249   5.1625   5.2975  ?   -6.3270   9.1952   10.871   6.4812   23.111   10.972   35.850   11.713 -12.73915 16.04972     ? 
1 1 1    3   34    0 o  104.868   10.093   74.949   12.170  ?    66.617   14.162   98.476   23.798   95.994   11.426  113.743   16.640 -0.000000 0.000000     ? 
1 1 1    3   34    1 o  173.356   6.3132  210.412   14.455  ?   215.422   22.576  206.931   18.818  174.436   9.6490  172.275   8.1438 2.161072 12.62637     ? 
1 1 1    3   34    2 o  147.243   5.7641  151.193   11.382  ?   153.476   16.041  148.877   16.153  148.428   8.0573  146.059   8.2450 2.369354 11.52823     ? 
1 1 1    3   34    3 o   92.435   6.4253   60.138   7.9629  ?    61.090   11.165   59.151   11.360   93.256   8.9263   91.614   9.2444 1.642426 12.85061     ? 
1 1 1    3   34    4 o   35.203   8.2045   8.7531   4.4976  ?    7.8753   6.2254   9.7115   6.5050   33.766   11.490   36.641   11.715 -2.874378 16.40905     ? 
1 1 1    3   34    5 o   95.244   6.8314   63.606   8.6867  ?    70.482   13.068   58.163   11.627   99.761   9.7665   90.728   9.5546 9.032761 13.66285     ? 
1 1 1    3   34    6 o   26.929   8.0188   0.8233   5.0842  ?    4.1888   7.1345  -2.6492   7.2471   29.969   11.896   23.890   10.756 6.078794 16.03760     ? 
1 1 1    3   34    7 o   25.996   8.2058  -4.8506   5.4998  ?   -8.8089   6.6157   4.0055   9.8957   18.840   9.0429   33.151   13.696 -14.31140 16.41165     ? 
1 1 1    3   34    8 o   41.535   10.907   7.3684   6.4222  ?    4.4279   7.0262   22.298   15.832   30.102   11.851   52.967   18.313 -22.86489 21.81330     ? 
1 1 1    3   34    9 o   75.754   10.866   45.881   7.9359  ?    46.608   8.6408   41.958   20.060   81.883   7.8675   69.624   20.259 12.25832 21.73277     ? 
1 1 1    3   34   10 o   36.688   9.6068   9.1334   5.4975  ?    10.684   5.8957  -1.1957   15.216   38.006   10.961   35.371   15.780 2.634163 19.21366     ? 
1 1 1    3   34   11 o   41.119   10.251   4.4603   5.6950  ?    0.4529   6.1637   27.844   14.889   24.458   10.490   57.781   17.615 -33.32303 20.50195     ? 
1 1 1    3   34   12 o  111.228   6.3533   87.436   9.4657  ?    81.664   13.068   93.808   13.730  107.312   9.0789  115.143   8.8899 -7.831001 12.70652     ? 
1 1 1    3   34   13 o  139.302   6.3103  135.605   11.035  ?   131.842   13.371  143.643   19.544  137.615   7.2439  140.989   10.335 -3.374084 12.62066     ? 
1 1 1    3   34   14 o  165.899   5.1860  190.215   11.216  ?   184.853   14.199  199.113   18.291  163.515   6.4742  168.282   8.1034 -4.766907 10.37206     ? 
1 1 1    3   34   15 o  104.926   6.0310   76.883   8.4139  ?    70.936   11.050   85.086   12.979  100.357   8.2094  109.496   8.8372 -9.139359 12.06191     ? 
1 1 1    3   34   16 o  174.927   5.5516  216.661   12.763  ?   203.534   19.751  226.073   16.724  169.465   8.6894  180.390   6.9121 -10.92505 11.10327     ? 
1 1 1    3   34   17 o  117.374   6.6953  100.857   9.8006  ?    92.302   16.846  105.234   12.050  111.998   11.214  122.750   7.3187 -10.75131 13.39068     ? 
1 1 1    3   34   18 o   97.430   7.0517   69.587   8.6445  ?    67.106   14.822   70.866   10.642   94.701   11.669  100.159   7.9213 -5.457321 14.10349     ? 
1 1 1    3   34   19 o  158.258   6.2608  180.997   12.487  ?   180.613   21.573  181.190   15.312  156.117   10.302  160.400   7.1173 -4.282990 12.52162     ? 
1 1 1    3   34   20 o  102.641   5.8587   75.862   8.0466  ?    75.772   11.017   75.964   11.781  102.825   7.9878  102.457   8.5727 0.3676300 11.71736     ? 
1 1 1    3   34   21 o   75.517   7.1494   42.593   7.2062  ?    40.153   10.478   44.783   9.9265   73.008   10.700   78.026   9.4849 -5.017464 14.29876     ? 
1 1 1    3   34   22 o   54.246   8.8000   23.841   6.0689  ?    23.986   10.201   23.761   7.5505   53.032   14.098   55.459   10.535 -2.427143 17.59994     ? 
1 1 1    3   34   23 f   51.935   8.7800   22.214   5.9500  ?    22.915   9.3953   21.744   7.6883   51.795   13.416   52.076   11.329 -0.2814445 17.55991     ? 
1 1 1    3   34   24 o   14.895   5.0508  -5.3246   2.8867  ?   -3.7196   4.2692  -6.6765   3.9181   16.304   7.6596   13.486   6.5859 2.817722 10.10170     ? 
1 1 1    3   34   25 o  137.745   5.9373  139.683   10.952  ?   132.194   15.554  147.047   15.424  133.669   8.6753  141.820   8.1082 -8.151154 11.87452     ? 
1 1 1    3   34   26 o   28.993   7.9630   4.5082   4.8341  ?   -1.0107   6.7201   10.426   6.9590   22.809   10.305   35.177   12.143 -12.36854 15.92609     ? 
1 1 1    3   35    0 o   45.169   14.275   22.095   9.2210  ?    21.253   13.857   22.763   12.353   43.559   20.750   46.778   19.610 0.000000 0.000000     ? 
1 1 1    3   35    1 o   25.606   7.1302   2.0402   3.8453  ?    6.1852   5.5605  -1.7585   5.3232   30.512   10.830   20.700   9.2771 9.811958 14.26037     ? 
1 1 1    3   35    2 o   44.218   7.9164   15.044   4.8885  ?    9.5326   7.0628   20.113   6.7730   36.270   12.239   52.167   10.044 -15.89703 15.83285     ? 
1 1 1    3   35    3 o   21.882   6.9002  -1.6558   4.1375  ?   -0.2909   5.6934  -3.1832   6.0231   22.784   9.9270   20.979   9.5868 1.805050 13.80040     ? 
1 1 1    3   35    4 o   76.698   6.3799   41.439   6.5181  ?    48.806   9.6748   35.315   8.8202   83.045   8.6857   70.350   9.3473 12.69461 12.75988     ? 
1 1 1    3   35    5 o   48.410   7.7095   17.593   5.0603  ?    22.880   7.1538   12.299   7.1590   56.590   9.4249   40.230   12.203 16.35993 15.41906     ? 
1 1 1    3   35    6 o   34.606   8.1622   8.6155   4.4454  ?    8.0010   6.1954   9.2677   6.3823   33.622   11.462   35.590   11.624 -1.967384 16.32443     ? 
1 1 1    3   35    7 o   25.589   6.9588   1.6982   3.8835  ?    7.2182   5.3377  -4.5101   5.6607   31.923   10.640   19.255   8.9721 12.66731 13.91769     ? 
1 1 1    3   35    8 o   71.611   6.2655   36.492   5.9985  ?    37.889   8.2743   34.944   8.7088   73.251   8.4216   69.971   9.2792 3.279633 12.53106     ? 
1 1 1    3   35    9 o  128.272   7.5147  120.509   12.758  ?   113.157   19.240  126.279   17.045  123.812   11.586  132.733   9.5738 -8.921333 15.02946     ? 
1 1 1    3   35   10 o  116.551   6.4601   98.772   8.9902  ?   101.523   10.663   92.007   16.719  121.085   6.5655  112.016   11.128 9.068916 12.92022     ? 
1 1 1    3   35   11 o  115.709   6.3348   93.127   9.3802  ?    88.158   11.526  102.872   16.141  112.148   7.6626  119.270   10.090 -7.121498 12.66957     ? 
1 1 1    3   35   12 o   54.257   8.6211   22.566   5.7815  ?    22.726   6.8801   22.183   10.665   56.348   9.1032   52.166   14.643 4.182220 17.24224     ? 
1 1 1    3   35   13 o   87.712   6.4227   54.086   7.4511  ?    43.650   9.8014   68.375   11.469   77.699   9.4047   97.724   8.7498 -20.02462 12.84549     ? 
1 1 1    3   35   14 o  158.743   5.5577  178.073   11.733  ?   170.076   15.482  188.862   17.983  155.056   7.4443  162.430   8.2543 -7.373795 11.11535     ? 
1 1 1    3   35   15 o   42.403   8.8293   14.891   5.6611  ?    19.092   7.4466   9.1396   8.7141   49.204   11.491   35.601   13.408 13.60285 17.65867     ? 
1 1 1    3   35   16 o  115.879   6.2394   97.519   9.6947  ?    95.443   13.500   99.729   13.931  114.653   8.7785  117.106   8.8691 -2.453255 12.47888     ? 
1 1 1    3   35   17 o   62.002   8.6055   33.243   6.6983  ?    20.010   10.743   41.659   8.5677   48.061   15.016   75.943   8.4111 -27.88209 17.21101     ? 
1 1 1    3   35   18 o   25.528   7.5754   1.3979   4.6104  ?   -2.8765   6.7603   5.1144   6.3037   22.096   10.119   28.960   11.276 -6.863985 15.15077     ? 
1 1 1    3   35   19 o   58.030   7.3824   25.982   5.6252  ?    24.525   7.8653   27.507   8.0482   55.738   10.911   60.323   9.9470 -4.585621 14.76472     ? 
1 1 1    3   35   20 o  139.024   5.9413  141.880   11.050  ?   151.809   15.570  131.803   15.686  144.437   8.0367  133.612   8.7527 10.82486 11.88264     ? 
1 1 1    3   35   21 o   50.544   8.3987   20.704   5.6007  ?    17.650   7.5592   24.420   8.3393   46.186   12.069   54.902   11.683 -8.716118 16.79736     ? 
1 1 1    3   35   22 o   57.283   8.1585   26.868   6.0675  ?    28.299   8.0039   24.934   9.3034   60.785   9.8171   53.780   13.033 7.004227 16.31705     ? 
1 1 1    3   35   23 o   51.673   8.8272   23.125   6.0056  ?    21.500   7.9465   25.288   9.1711   49.982   12.004   53.364   12.945 -3.381699 17.65436     ? 
1 1 1    3   36    0 o   77.441   9.6755   46.827   8.9036  ?    48.727   11.795   44.311   13.575   80.829   11.566   74.054   15.514 -0.000000 0.000000     ? 
1 1 1    3   36    1 o   90.159   5.8794   57.673   7.0906  ?    55.276   9.6118   60.534   10.503   88.231   8.1219   92.086   8.5031 -3.855324 11.75874     ? 
1 1 1    3   36    2 o   66.426   7.1009   33.031   6.0572  ?    36.943   8.2401   28.432   8.9343   71.881   8.5466   60.971   11.342 10.90995 14.20179     ? 
1 1 1    3   36    3 o   43.665   7.0952   13.191   4.9375  ?    1.6521   6.6865   27.027   7.3222   26.064   11.044   61.265   8.9105 -35.20103 14.19043     ? 
1 1 1    3   36    4 o   38.266   8.4778   11.184   5.0412  ?    7.1211   7.1537   15.191   7.1051   32.585   12.173   43.947   11.803 -11.36241 16.95562     ? 
1 1 1    3   36    5 o   40.464   8.6073   13.000   5.0946  ?    14.552   6.9249   11.169   7.5216   42.987   11.698   37.940   12.629 5.047035 17.21468     ? 
1 1 1    3   36    6 o  135.144   5.8987  131.392   10.663  ?   121.868   15.159  140.721   15.003  129.894   8.7010  140.394   7.9670 -10.49930 11.79747     ? 
1 1 1    3   36    7 o   80.990   6.3389   47.547   6.8689  ?    45.423   9.3242   50.067   10.157   79.146   8.7833   82.834   9.1422 -3.688515 12.67783     ? 
1 1 1    3   36    8 o   76.422   6.8895   43.206   7.0522  ?    41.533   10.079   44.810   9.8709   74.742   10.054   78.101   9.4226 -3.358757 13.77906     ? 
1 1 1    3   36    9 o   61.749   7.4844   28.904   6.0430  ?    28.711   8.2057   29.131   8.9327   62.281   9.8228   61.216   11.295 1.065048 14.96886     ? 
1 1 1    3   36   10 o   36.497   8.5872   10.351   4.9561  ?    11.717   6.8544   8.8548   7.1745   38.479   11.990   34.515   12.297 3.964241 17.17438     ? 
1 1 1    3   36   11 o   73.808   7.9275   43.048   6.8232  ?    45.221   8.2262   38.257   12.215   79.576   7.7071   68.040   13.856 11.53593 15.85507     ? 
1 1 1    3   36   12 o  137.752   5.5805  139.388   9.8011  ?   148.573   12.401  124.106   15.997  145.543   6.3527  129.961   9.1768 15.58188 11.16110     ? 
1 1 1    3   36   13 o  104.187   6.1320   78.970   8.4950  ?    75.657   11.213   83.433   13.015  102.116   8.1868  106.258   9.1315 -4.142464 12.26407     ? 
1 1 1    3   36   14 o   71.950   6.7131   38.752   6.4685  ?    36.112   9.0544   41.503   9.2441   69.244   9.7489   74.656   9.2316 -5.412003 13.42627     ? 
1 1 1    3   36   15 o   50.463   8.6900   19.939   5.8820  ?    13.575   7.5344   29.871   9.4121   40.303   12.573   60.623   12.000 -20.31963 17.37998     ? 
1 1 1    3   36   16 o   42.517   9.0374   15.533   5.6107  ?    17.089   7.0973   12.939   9.1614   45.829   11.550   39.205   13.903 6.624619 18.07480     ? 
1 1 1    3   36   17 o  122.909   6.9300  114.462   10.503  ?   114.549   12.683  114.274   18.733  125.929   7.5091  119.888   11.650 6.040802 13.86001     ? 
1 1 1    3   36   18 o   58.611   9.4599   29.772   7.1464  ?    28.710   9.1672   31.418   11.410   58.610   12.063   58.612   14.575 -0.2155304E-02 18.91972     ? 
1 1 1    3   36   19 o   24.545   7.7184   0.6884   4.9328  ?    0.9480   6.1222   0.2079   8.3284   23.431   10.249   25.659   11.544 -2.227983 15.43687     ? 
1 1 1    3   37    0 o   27.874   10.197   7.0687   6.7648  ?  -10.8881   12.236   14.973   8.1183   18.112   12.760   37.637   15.908 0.000000 0.000000     ? 
1 1 1    3   37    1 o  103.886   5.8438   77.791   8.1026  ?    88.709   12.117   68.959   10.898  110.506   8.1747   97.266   8.3530 13.23938 11.68757     ? 
1 1 1    3   37    2 o  109.024   5.4546   85.674   7.9751  ?    84.142   11.291   87.200   11.266  107.970   7.7966  110.079   7.6304 -2.108963 10.90911     ? 
1 1 1    3   37    3 o   54.124   7.8405   23.292   5.4992  ?    21.076   7.8300   25.449   7.7251   51.050   11.687   57.197   10.455 -6.147015 15.68090     ? 
1 1 1    3   37    4 o  115.102   5.7317   95.557   8.8124  ?    87.002   11.843  106.169   13.190  109.417   8.0698  120.786   8.1417 -11.36935 11.46337     ? 
1 1 1    3   37    5 o  136.260   5.2354  133.493   9.5571  ?   126.875   13.546  140.053   13.486  132.633   7.6142  139.886   7.1877 -7.253220 10.47087     ? 
1 1 1    3   37    6 o   35.847   8.5056   10.253   4.9017  ?    7.9545   6.9691   12.503   6.8956   32.683   12.053   39.010   12.005 -6.326546 17.01120     ? 
1 1 1    3   37    7 o   51.953   7.9600   21.674   5.5435  ?    27.972   7.8910   15.538   7.7894   60.947   9.6528   42.959   12.660 17.98833 15.91995     ? 
1 1 1    3   37    8 o   60.123   7.4696   28.126   5.8556  ?    31.355   8.2675   24.876   8.2945   64.632   9.5368   55.614   11.499 9.018326 14.93930     ? 
1 1 1    3   37    9 o   95.905   6.1598   67.077   7.8796  ?    60.753   10.496   75.246   11.928   90.880   8.6102  100.930   8.8111 -10.05012 12.31953     ? 
1 1 1    3   37   10 o  136.929   8.3878  144.161   12.508  ?   140.694   14.117  156.823   26.977  139.665   7.5360  134.193   14.988 5.472900 16.77561     ? 
1 1 1    3   37   11 o   85.539   10.962   65.319   9.3780  ?    65.672   10.458   63.868   21.193   94.594   8.2422   76.484   20.315 18.11051 21.92362     ? 
1 1 1    3   37   12 o   46.865   10.564   19.091   6.3947  ?    18.250   7.0003   23.328   15.717   47.150   11.230   46.580   17.895 0.5706749 21.12701     ? 
1 1 1    3   37   13 o   24.244   7.5564   1.0197   4.5941  ?    2.3823   5.4317  -2.4051   8.6112   24.019   10.053   24.468   11.284 -0.4492188 15.11277     ? 
1 1 1    3   37   14 o   31.839   8.7599   7.4515   5.3940  ?    4.7607   7.1447   11.018   8.2255   28.195   11.642   35.484   13.093 -7.289352 17.51987     ? 
1 1 1    3   38    0 f   19.102   12.658   0.0206   8.5389  ?    0.0206   8.5389   0.0000   0.0000   19.102   12.658   19.102   12.658 -0.000000 0.000000     ? 
1 1 1    3   38    1 o   47.727   10.332   21.917   7.4235  ?    16.811   10.371   27.282   10.631   41.645   14.790   53.810   14.432 -12.16511 20.66430     ? 
1 1 1    3   38    2 o  109.541   6.7496   91.264   9.5932  ?    85.868   12.019  100.733   15.923  106.866   8.3853  112.216   10.579 -5.349564 13.49928     ? 
1 1 1    3   38    3 o   37.450   9.3815   12.622   5.8946  ?    13.020   7.8639   12.111   8.9055   38.135   12.914   36.766   13.612 1.368343 18.76308     ? 
1 1 1    3   38    4 o   44.525   8.8709   17.530   6.0652  ?    26.644   8.7425   9.0730   8.4214   55.699   12.052   33.351   13.020 22.34846 17.74180     ? 
1 1 1    3   38    5 o   34.287   8.6572   9.4728   5.2366  ?    14.358   7.7036   5.2763   7.1399   39.890   12.748   28.684   11.717 11.20635 17.31444     ? 
1 1 1    3   38    6 o   30.882   8.7322   6.9114   5.6737  ?    9.6303   7.2931   2.7430   9.0302   33.718   12.346   28.047   12.353 5.671230 17.46434     ? 
1 1 1    4    0    0 o  494.158   11.194  1643.27   74.024  180.000  1627.34  104.465  1659.34  104.909  491.741   15.876  496.576   15.787 0.000000 0.000000  0.99 
1 1 1    4    0    1 o  571.479   8.4911  2193.93   65.017  270.000  2158.43   91.597  2229.98   92.303  566.810   12.060  576.149   11.956 -0.000000 0.000000  1.00 
1 1 1    4    0    2 o  145.128   6.1196  142.783   11.815  180.000  143.632   16.730  141.938   16.688  145.566   8.6385  144.690   8.6702 -0.000000 0.000000  0.32 
1 1 1    4    0    3 o  391.671   7.2203  1031.20   37.872   90.000  1042.24   53.649  1020.23   53.471  393.770   10.173  389.573   10.249 -0.000000 0.000000  0.02 
1 1 1    4    0    4 o  706.443   9.6155  3352.25   91.034   0.0000  3379.00  129.040  3325.75  128.445  709.254   13.576  703.633   13.621 0.000000 0.000000  1.00 
1 1 1    4    0    5 o  1202.34   14.264  9713.16  229.886   90.000  9625.34  324.021  9802.16  326.207  1196.86   20.197  1207.82   20.148 0.000000 0.000000  1.00 
1 1 1    4    0    6 o   87.501   6.2264   52.900   7.1378  180.000   53.051   10.105   52.749   10.084   87.631   8.8005   87.371   8.8103 -0.000000 0.000000  0.02 
1 1 1    4    0    7 o   39.439   7.9234   12.731   3.6577  270.000   10.825   5.1373   14.690   5.2090   35.249   12.090   43.628   10.245 0.000000 0.000000  0.25 
1 1 1    4    0    8 o   79.188   6.4394   43.721   6.5983  180.000   42.130   9.3344   45.310   9.3285   77.620   9.3216   80.755   8.8867 0.000000 0.000000  0.33 
1 1 1    4    0    9 o  141.405   6.2053  135.668   11.665   90.000  134.653   16.515  136.679   16.479  140.863   8.8200  141.947   8.7310 0.000000 0.000000  0.19 
1 1 1    4    0   10 o  562.945   10.468  2151.83   74.320  360.000  2067.75  127.590  2195.00   91.433  554.267   17.200  571.624   11.937 0.000000 0.000000  0.99 
1 1 1    4    0   11 o  146.106   7.8232  148.220   14.106  270.000  138.314   24.318  153.243   17.317  141.807   13.038  150.405   8.6491 0.000000 0.000000  0.80 
1 1 1    4    0   12 o  236.595   9.1968  379.080   28.976  180.000  388.072   40.949  370.061   41.008  239.461   12.834  233.729   13.177 0.000000 0.000000  0.46 
1 1 1    4    0   13 o  234.048   7.8414  365.952   23.186   90.000  382.582   40.191  357.656   28.386  237.756   12.685  230.340   9.2215 -0.000000 0.000000  1.00 
1 1 1    4    0   14 o  256.393   7.9905  441.071   25.862   0.0000  435.651   31.689  451.881   44.752  254.301   9.3189  258.486   12.983 0.000000 0.000000  0.92 
1 1 1    4    0   15 o  437.031   7.5714  1284.27   44.322  270.000  1294.01   62.791  1274.58   62.571  438.689   10.686  435.372   10.730 0.000000 0.000000  0.69 
1 1 1    4    0   16 o   81.421   6.6275   46.243   6.9782   0.0000   48.639   9.9204   43.896   9.8179   83.676   9.1131   79.166   9.6253 0.000000 0.000000  0.20 
1 1 1    4    0   17 o   55.931   7.7444   23.287   5.1597   90.000   24.889   7.3149   21.702   7.2790   58.359   10.304   53.503   11.565 0.000000 0.000000  0.09 
1 1 1    4    0   18 o  462.367   7.7707  1438.11   48.121  360.000  1400.33   67.745  1476.58   68.365  456.216   11.086  468.518   10.892 0.000000 0.000000  1.00 
1 1 1    4    0   19 o  154.552   6.3281  161.957   13.015  270.000  166.040   18.477  157.936   18.336  156.520   8.8662  152.584   9.0315 0.000000 0.000000  0.33 
1 1 1    4    0   20 o  297.743   6.7875  597.078   27.040  360.000  584.909   38.079  609.455   38.403  294.666   9.6580  300.820   9.5395 -0.000000 0.000000  0.81 
1 1 1    4    0   21 o  661.586   9.3104  2944.50   82.544   90.000  2922.99  116.403  2966.27  117.070  659.150   13.178  664.022   13.156 -0.000000 0.000000  1.00 
1 1 1    4    0   22 o   68.078   7.3152   33.191   6.2220  180.000   32.917   8.7297   33.473   8.8704   67.790   10.307   68.365   10.383 -0.000000 0.000000  0.44 
1 1 1    4    0   23 o  128.531   6.4719  112.552   11.027   90.000  112.500   15.567  112.604   15.623  128.505   9.1378  128.559   9.1674 -0.000000 0.000000  0.18 
1 1 1    4    0   24 o  154.911   7.6060  149.579   14.858  360.000  121.001   17.932  212.184   26.541  133.114   10.180  176.709   11.304 -0.000000 0.000000  0.06 
1 1 1    4    0   25 o  188.879   7.9480  240.088   18.836  270.000  247.819   32.769  236.273   23.020  190.802   12.941  186.956   9.2312 0.000000 0.000000  0.95 
1 1 1    4    0   26 o  136.524   8.8161  134.949   14.331  360.000  110.398   24.542  147.653   17.654  125.532   15.163  147.516   8.9989 -0.000000 0.000000  0.69 
1 1 1    4    0   27 o  770.811   12.541  3976.40  122.109  270.000  3929.37  149.183  4071.89  212.554  764.426   14.562  777.196   20.422 0.000000 0.000000  1.00 
1 1 1    4    0   28 o  168.783   6.6727  193.295   14.903  360.000  220.130   21.318  167.644   20.843  180.467   8.8556  157.098   9.9838 0.000000 0.000000  0.68 
1 1 1    4    0   29 o  450.642   7.7725  1365.85   46.916  270.000  1372.68   66.595  1359.13   66.107  451.760   11.005  449.524   10.979 0.000000 0.000000  1.00 
1 1 1    4    0   30 o   81.921   7.9112   47.427   8.2027  360.000   43.647   11.350   51.559   11.868   78.182   11.568   85.659   10.795 -0.000000 0.000000  0.01 
1 1 1    4    0   31 f  202.521   11.707  273.412   29.737  270.000  257.417   36.279  306.162   51.913  194.200   14.099  210.843   18.695 -0.000000 0.000000  0.92 
1 1 1    4    0   32 o  711.884   9.8007  3410.99   93.501  180.000  3425.61  132.165  3396.34  132.296  713.420   13.823  710.348   13.897 -0.000000 0.000000  1.00 
1 1 1    4    0   33 o  209.747   6.8743  297.038   19.178   90.000  265.511   26.648  330.914   27.623  198.076   10.090  221.418   9.3388 -0.000000 0.000000  1.00 
1 1 1    4    0   34 o  136.501   6.9690  126.977   12.600  360.000  123.417   17.466  130.839   18.193  134.490   9.8020  138.512   9.9091 -0.000000 0.000000  0.89 
1 1 1    4    0   35 o  194.112   6.8136  255.204   17.622  270.000  244.955   25.088  265.186   24.759  190.186   9.8960  198.038   9.3687 0.000000 0.000000  0.85 
1 1 1    4    0   36 o  362.778   7.3355  886.522   35.620  180.000  862.752   49.844  911.332   50.923  357.793   10.406  367.764   10.342 -0.000000 0.000000  0.68 
1 1 1    4    0   37 o   74.596   12.893   45.511   10.145  ?    48.081   12.109   39.458   18.583   82.169   11.666   67.022   22.997 -0.000000 0.000000     ? 
1 1 1    4    0   38 o  161.945   8.4352  177.345   17.057  ?   173.133   20.813  185.962   29.769  159.537   9.8111  164.354   13.724 -0.000000 0.000000     ? 
1 1 1    4    0   39 o  293.034   8.7118  584.914   32.157  ?   590.845   39.539  573.324   55.270  295.783   9.9919  290.284   14.274 0.000000 0.000000     ? 
1 1 1    4    0   40 f   66.891   12.120   34.281   9.2544  ?    28.584   11.762   43.540   14.995   58.730   17.190   75.052   17.092 0.000000 0.000000     ? 
1 1 1    4    0   41 o   37.048   11.981   13.264   6.5709  ?    16.549   9.7864   10.567   8.8667   41.567   17.457   32.529   16.414 0.000000 0.000000     ? 
1 1 1    4    0   42 o   20.541   9.1751  -0.7252   5.5701  ?   -5.3366   7.4101   5.2654   8.4458   15.643   10.762   25.440   14.863 -0.000000 0.000000     ? 
1 1 1    4    0   43 o   82.506   8.7315   49.495   8.8486  ?    43.533   12.793   54.962   12.252   76.737   13.741   88.276   10.777 0.000000 0.000000     ? 
1 1 1    4    0   44 o  123.654   7.2915  105.809   11.866  ?   110.849   16.498  100.407   17.078  126.937   9.8253  120.371   10.776 -0.000000 0.000000     ? 
1 1 1    4    0   45 o   45.753   12.324   19.393   7.1182  ?    20.402   10.341   18.484   9.8131   47.077   17.577   44.429   17.279 0.000000 0.000000     ? 
1 1 1    4    0   46 o  137.381   7.2022  130.079   13.097  ?   126.243   18.181  134.217   18.883  135.256   10.153  139.505   10.218 -0.000000 0.000000     ? 
1 1 1    4    0   47 o   42.941   11.548   17.882   6.9084  ?    23.032   9.1846   11.171   10.484   52.698   14.997   33.184   17.565 -0.000000 0.000000     ? 
1 1 1    4    0   48 o   47.815   12.060   21.459   7.3069  ?    24.677   9.6416   17.115   11.200   54.634   15.209   40.997   18.722 -0.000000 0.000000     ? 
1 1 1    4    0   49 o   60.842   14.015   32.162   9.4685  ?    34.215   17.973   31.373   11.140   58.993   23.492   62.692   15.291 0.000000 0.000000     ? 
1 1 1    4    0   50 o   61.591   16.187   36.764   12.485  ?    34.567   18.109   38.754   17.237   58.541   23.628   64.641   22.132 0.000000 0.000000     ? 
1 1 1    4    0   51 o   37.160   12.862   14.237   7.5914  ?    11.617   10.032   17.747   11.613   33.186   17.286   41.134   19.050 -0.000000 0.000000     ? 
1 1 1    4    0   52 o  102.265   10.178   73.848   12.599  ?   103.492   20.608   56.157   15.920  119.194   13.316   85.337   15.397 -0.000000 0.000000     ? 
1 1 1    4    0   53 o   32.876   12.224   11.596   7.2365  ?    13.060   9.5720   9.6439   11.056   34.970   17.162   30.781   17.412 -0.000000 0.000000     ? 
1 1 1    4    0   54 o   15.151   7.5463  -8.8248   5.8157  ?  -11.2244   7.6782  -5.5958   8.9071   13.205   9.4464   17.096   11.771 0.000000 0.000000     ? 
1 1 1    4    0   55 o   46.937   14.013   23.174   8.8600  ?    23.145   14.069   23.194   11.406   45.569   20.974   48.304   18.589 -0.000000 0.000000     ? 
1 1 1    4    0   56 o   40.075   12.814   15.701   8.8352  ?    4.6058   11.742   30.182   13.414   25.612   16.145   54.539   19.903 0.000000 0.000000     ? 
1 1 1    4    0   57 o   17.140   8.2999  -3.9596   5.9986  ?   -3.1296   9.0467  -4.6109   8.0137   18.119   12.309   16.161   11.137 0.000000 0.000000     ? 
1 1 1    4    0   58 o   15.656   7.7175  -6.2723   5.8803  ?   -4.3198   7.8469  -8.7732   8.8809   16.033   11.041   15.279   10.786 -0.000000 0.000000     ? 
1 1 1    4    1    0 o  672.577   9.3100  3038.67   83.915   0.0000  3021.25  118.469  3056.21  118.879  670.638   13.182  674.515   13.151 0.000000 0.000000  0.99 
1 1 1    4    1    1 o  159.849   4.2931  171.412   9.2031  101.400  175.425   13.030  167.418   13.000  161.717   6.0072  157.982   6.1350 3.734573 8.586287  0.90 
1 1 1    4    1    2 o  661.314   6.5111  2934.35   57.754   80.500  2939.52   81.712  2929.19   81.642  661.896   9.2039  660.731   9.2122 1.165161 13.02219  0.96 
1 1 1    4    1    3 o  1421.03   12.556 13561.54  236.841  198.800 13593.25  362.065 13537.82  313.126  1422.31   18.979  1419.75   16.443 2.559937 25.11115  0.99 
1 1 1    4    1    4 o  427.659   6.8035  1231.92   38.218   78.500  1251.37   49.493  1203.21   60.148  431.877   8.5440  423.441   10.590 8.436249 13.60698  0.93 
1 1 1    4    1    5 o  334.856   4.8529  752.167   21.796  102.600  757.885   30.866  746.481   30.783  336.125   6.8462  333.587   6.8797 2.538910 9.705741  0.88 
1 1 1    4    1    6 o  1247.26   10.392 10443.86  173.857  281.300 10400.53  245.476 10487.48  246.268  1244.66   14.704  1249.85   14.690 -5.193115 20.78469  0.99 
1 1 1    4    1    7 o  756.701   7.1044  3841.12   72.097  262.700  3927.31  102.664  3757.25  101.273  765.077   10.004  748.326   10.090 16.75140 14.20871  0.96 
1 1 1    4    1    8 o  1002.69   8.7074  6746.37  117.101  231.100  6659.47  164.858  6834.87  166.363  996.172   12.338  1009.21   12.290 -13.03601 17.41480  0.98 
1 1 1    4    1    9 o  1684.90   14.605 19019.49  326.335  115.800 18715.53  428.818 19437.77  503.031  1669.18   19.153  1700.63   22.053 -31.45386 29.20912  0.99 
1 1 1    4    1   10 o  412.437   6.7112  1140.07   36.390   5.8000  1135.06   46.966  1147.59   57.564  411.323   8.5128  413.552   10.378 -2.229034 13.42244  0.93 
1 1 1    4    1   11 o  778.760   7.8376  4073.66   81.041  143.400  4095.64  107.411  4044.61  123.480  781.240   10.250  776.279   11.859 4.960754 15.67515  0.98 
1 1 1    4    1   12 o  874.511   10.176  5135.39  116.949   84.500  5139.67  184.926  5132.53  150.973  874.693   15.762  874.330   12.874 0.3633423 20.35134  0.98 
1 1 1    4    1   13 o  322.086   5.5852  696.090   24.129  357.300  694.118   34.065  698.075   34.182  321.628   7.8964  322.543   7.9010 -0.9153442 11.17045  0.94 
1 1 1    4    1   14 o  314.667   5.1905  663.145   21.694  279.300  655.304   28.667  673.655   33.188  312.507   6.8390  316.827   7.8097 -4.320007 10.38091  0.89 
1 1 1    4    1   15 o  431.646   5.3147  1250.56   30.768  230.500  1231.16   43.393  1270.16   43.634  428.279   7.5538  435.013   7.4782 -6.733887 10.62935  0.82 
1 1 1    4    1   16 o  372.520   5.0530  931.559   25.248   72.400  934.775   35.731  928.353   35.681  373.163   7.1387  371.878   7.1534 1.284821 10.10604  0.94 
1 1 1    4    1   17 o  618.018   6.3050  2566.14   52.265  289.100  2558.82   73.865  2573.47   73.963  617.135   8.9234  618.902   8.9098 -1.766296 12.60997  0.96 
1 1 1    4    1   18 o  160.936   4.4147  173.869   9.5278  257.300  178.264   13.502  169.511   13.446  162.963   6.1773  158.908   6.3086 4.054367 8.829352  0.92 
1 1 1    4    1   19 o  176.805   4.4500  209.864   10.553  288.500  211.580   14.932  208.152   14.916  177.528   6.2709  176.083   6.3154 1.445496 8.899912  0.73 
1 1 1    4    1   20 o  429.826   5.3274  1240.83   30.711  188.200  1217.52   43.271  1264.49   43.594  425.754   7.5773  433.897   7.4906 -8.142944 10.65480  0.96 
1 1 1    4    1   21 o  305.604   4.8218  626.995   19.764  238.900  621.625   27.918  632.390   27.984  304.291   6.8402  306.917   6.7978 -2.625458 9.643559  0.90 
1 1 1    4    1   22 o  362.592   5.0480  882.714   24.548  327.800  866.919   34.606  898.712   34.828  359.325   7.1803  365.859   7.0972 -6.534515 10.09591  0.99 
1 1 1    4    1   23 o  435.787   5.3750  1274.94   31.418  253.700  1266.05   44.361  1283.89   44.502  434.261   7.6160  437.312   7.5869 -3.051605 10.75010  0.94 
1 1 1    4    1   24 o  470.637   6.4089  1487.35   40.455  297.000  1511.16   57.383  1463.82   57.041  474.384   9.0184  466.889   9.1086 7.495239 12.81789  0.96 
1 1 1    4    1   25 o  357.173   5.4344  855.791   25.776  359.400  852.390   34.098  860.327   39.375  356.368   7.1334  357.978   8.2004 -1.609497 10.86889  0.94 
1 1 1    4    1   26 o  131.412   5.8843  113.367   10.205  121.700  130.174   16.298  102.528   13.088  139.239   8.7268  123.585   7.8957 15.65375 11.76852  0.83 
1 1 1    4    1   27 o  725.748   7.5667  3549.45   72.927   61.400  3456.18  110.439  3621.57   97.110  717.174   11.481  734.323   9.8594 -17.14917 15.13332  0.98 
1 1 1    4    1   28 o  365.331   5.5184  896.992   26.757  129.400  903.088   35.432  888.902   40.816  366.804   7.2017  363.858   8.3633 2.946075 11.03677  0.93 
1 1 1    4    1   29 o  144.064   4.6745  139.364   9.0202  246.800  148.695   12.820  130.216   12.694  148.845   6.4216  139.283   6.7946 9.561584 9.348984  0.81 
1 1 1    4    1   30 o  472.979   5.5956  1502.12   35.498  270.000  1512.14   50.285  1492.18   50.120  474.551   7.9001  471.407   7.9267 3.144287 11.19121  0.95 
1 1 1    4    1   31 o  298.849   9.0175  606.818   35.604  181.300  563.088   54.136  640.152   47.265  289.168   13.958  308.530   11.421 -19.36224 18.03502  0.95 
1 1 1    4    1   32 o  284.790   4.8818  544.598   18.646  350.300  554.902   26.438  534.400   26.302  287.473   6.8565  282.107   6.9510 5.365448 9.763577  0.97 
1 1 1    4    1   33 f  297.730   4.9288  595.223   19.681  313.300  582.463   27.740  608.155   27.926  294.515   7.0222  300.946   6.9184 -6.431122 9.857698  0.93 
1 1 1    4    1   34 o  122.065   4.9943  100.322   8.1359  129.400  112.802   11.576   88.141   11.437  129.595   6.6596  114.535   7.4446 15.06035 9.988633  0.71 
1 1 1    4    1   35 o   21.703   6.7658  -1.7018   3.8497  291.900  -0.9705   5.4072  -2.4534   5.4821   22.307   9.6969   21.098   9.4380 1.209002 13.53167  0.86 
1 1 1    4    1   36 o  117.319   5.0368   92.509   7.9254   55.000   91.104   11.171   93.933   11.245  116.421   7.1540  118.217   7.0920 -1.795670 10.07353  0.69 
1 1 1    4    1   37 o  123.637   5.8153  103.144   9.5939  ?   115.878   13.629   90.635   13.508  131.247   7.7418  116.029   8.6795 15.21803 11.63057     ? 
1 1 1    4    1   38 o  254.453   5.6134  435.959   19.156  ?   445.299   27.157  426.710   27.024  257.174   7.8730  251.732   8.0035 5.441711 11.22672     ? 
1 1 1    4    1   39 o   91.141   7.1672   55.611   8.5973  ?    58.730   13.694   53.582   11.045   93.175   10.958   89.108   9.2413 4.066307 14.33434     ? 
1 1 1    4    1   40 o  192.704   5.5467  250.466   14.335  ?   246.162   20.239  254.799   20.307  191.035   7.8988  194.373   7.7892 -3.337891 11.09335     ? 
1 1 1    4    1   41 o  143.286   4.8987  138.417   9.4101  ?   143.540   13.323  133.318   13.293  145.944   6.8060  140.627   7.0473 5.317245 9.797308     ? 
1 1 1    4    1   42 o  107.175   5.1275   77.533   7.3708  ?    78.255   10.449   76.818   10.399  107.673   7.2352  106.676   7.2677 0.9964752 10.25507     ? 
1 1 1    4    1   43 f   38.790   7.7682   10.467   4.3175  ?    13.356   6.0979   7.5624   6.1139   43.423   10.569   34.157   11.387 9.265701 15.53640     ? 
1 1 1    4    1   44 o   75.155   5.7480   38.306   5.7939  ?    38.416   8.1605   38.195   8.2276   75.268   8.0832   75.041   8.1743 0.2264862 11.49596     ? 
1 1 1    4    1   45 o  115.855   5.1248   91.133   7.9359  ?    81.956   11.165  100.502   11.282  109.894   7.5750  121.816   6.9046 -11.92184 10.24957     ? 
1 1 1    4    1   46 o   96.422   5.5894   63.753   7.1057  ?    78.294   10.165   49.859   9.9367  107.399   7.0565   85.445   8.6702 21.95403 11.17888     ? 
1 1 1    4    1   47 o   28.726   7.8570   3.7531   4.3612  ?    5.3190   5.8743   1.8300   6.5098   30.394   11.087   27.058   11.136 3.336773 15.71401     ? 
1 1 1    4    1   48 o   29.337   8.0112   4.1283   4.4822  ?    5.1752   5.9271   2.7300   6.8502   30.173   11.117   28.500   11.538 1.673330 16.02239     ? 
1 1 1    4    1   49 o  117.594   6.7497   96.127   10.407  ?    98.640   13.490   92.433   16.356  119.895   8.3885  115.293   10.577 4.602104 13.49936     ? 
1 1 1    4    1   50 o   27.880   8.5376  -1.5934   6.0894  ?   -6.4662   8.4201   3.7497   8.8171   23.723   11.017   32.037   13.046 -8.313721 17.07526     ? 
1 1 1    4    1   51 o   35.067   8.8014   7.5918   5.1573  ?    10.578   8.0968   5.5532   6.6900   38.874   13.104   31.260   11.753 7.614460 17.60278     ? 
1 1 1    4    1   52 o   37.997   8.7954   10.424   5.4159  ?    13.934   7.1550   5.7136   8.2878   43.067   11.960   32.928   12.899 10.13925 17.59082     ? 
1 1 1    4    1   53 o   32.117   8.2177   6.1161   4.6990  ?    9.5152   6.7766   2.9680   6.5216   36.472   11.980   27.762   11.251 8.710972 16.43536     ? 
1 1 1    4    1   54 o   23.960   7.4318  -0.8009   4.5844  ?    0.9239   6.7815  -2.2526   6.2214   25.833   11.039   22.087   9.9529 3.745914 14.86368     ? 
1 1 1    4    1   55 o   38.768   8.0989   10.556   4.7930  ?    17.305   7.2282   5.2586   6.4032   47.570   11.463   29.966   11.444 17.60442 16.19788     ? 
1 1 1    4    1   56 o   45.445   8.6645   17.031   5.8411  ?    9.0328   8.5687   23.974   7.9835   35.368   13.301   55.523   11.108 -20.15488 17.32898     ? 
1 1 1    4    1   57 o   24.632   7.4995   1.1822   4.4928  ?    0.5311   6.3332   1.8417   6.3745   23.984   10.459   25.280   10.751 -1.296515 14.99906     ? 
1 1 1    4    1   58 o   49.297   8.4578   20.317   5.6459  ?    25.474   7.9852   15.162   7.9838   56.524   10.928   42.070   12.912 14.45445 16.91569     ? 
1 1 1    4    2    0 o  988.877   12.178  6568.67  161.402   0.0000  6670.87  229.477  6468.62  227.058  996.499   17.180  981.255   17.264 0.000000 0.000000  0.92 
1 1 1    4    2    1 o  129.285   4.2379  112.121   7.3487  132.100  111.146   10.394  113.095   10.391  128.723   6.0203  129.847   5.9663 -1.124069 8.475842  0.77 
1 1 1    4    2    2 o  659.083   6.7089  2910.80   57.410  155.800  2929.88   93.962  2899.43   72.520  660.765   10.602  657.401   8.2244 3.363770 13.41786  0.96 
1 1 1    4    2    3 o  552.936   5.8965  2051.17   43.731   69.000  2063.35   61.931  2039.06   61.759  554.574   8.3258  551.298   8.3519 3.275635 11.79295  0.98 
1 1 1    4    2    4 o  454.360   5.3904  1384.92   32.850  346.400  1377.49   46.413  1392.38   46.502  453.138   7.6363  455.581   7.6100 -2.442780 10.78076  0.90 
1 1 1    4    2    5 o  584.875   6.0773  2295.00   47.676  118.100  2295.41   67.427  2294.58   67.420  584.927   8.5942  584.822   8.5949 0.1056519 12.15455  0.98 
1 1 1    4    2    6 o  745.595   7.0343  3729.84   70.347  310.700  3707.46   99.279  3752.41   99.694  743.349   9.9572  747.842   9.9389 -4.492798 14.06867  0.97 
1 1 1    4    2    7 o  605.338   6.1983  2458.28   50.326  273.400  2461.79   71.200  2454.77   71.143  605.771   8.7629  604.906   8.7684 0.8649292 12.39653  0.94 
1 1 1    4    2    8 o  1158.62   10.571  9028.17  162.669  183.100  8887.44  247.024  9135.92  216.151  1150.55   16.007  1166.69   13.813 -16.13403 21.14270  0.99 
1 1 1    4    2    9 o  1333.66   13.477 11941.29  227.264   63.800 11927.11  278.241 11969.72  393.917  1332.84   15.564  1334.47   22.007 -1.634155 26.95486  0.99 
1 1 1    4    2   10 o  893.551   9.2200  5359.35  110.502  339.200  5324.60  155.957  5394.38  156.592  890.641   13.055  896.461   13.023 -5.819519 18.44004  0.98 
1 1 1    4    2   11 o  1027.66   10.862  7063.67  140.999  114.600  7177.76  245.689  7007.63  172.175  1033.58   17.722  1021.73   12.563 11.85175 21.72360  0.98 
1 1 1    4    2   12 o  619.863   8.1040  2560.28   65.984  324.500  2670.92  105.507  2489.20   84.561  630.727   12.471  608.999   10.352 21.72852 16.20807  0.96 
1 1 1    4    2   13 o  742.792   9.0817  3704.98   88.654  327.200  3701.82  114.435  3709.72  140.204  742.508   11.490  743.077   14.067 -0.5692749 18.16337  0.97 
1 1 1    4    2   14 o  959.696   8.4402  6187.51  108.644  251.000  6156.88  153.383  6218.35  153.911  957.311   11.945  962.080   11.927 -4.769653 16.88032  0.99 
1 1 1    4    2   15 o  210.313   4.8633  297.573   13.567  290.600  301.826   17.971  291.938   20.687  212.077   6.3176  208.549   7.3955 3.527420 9.726546  0.81 
1 1 1    4    2   16 o  499.896   5.6595  1678.04   37.948  311.900  1671.63   53.628  1684.47   53.704  498.939   8.0134  500.853   7.9941 -1.913452 11.31907  0.82 
1 1 1    4    2   17 o  312.095   4.8215  653.938   20.183   9.9000  654.517   28.561  653.360   28.526  312.233   6.8197  311.957   6.8175 0.2759399 9.642929  0.74 
1 1 1    4    2   18 o  148.211   4.4158  147.459   8.7779   72.600  145.549   12.410  149.372   12.418  147.250   6.2831  149.172   6.2065 -1.922668 8.831658  0.63 
1 1 1    4    2   19 o  124.316   4.4182  103.767   7.3655   19.200  106.274   10.420  101.265   10.412  125.818   6.1747  122.814   6.3208 3.003906 8.836310  0.53 
1 1 1    4    2   20 o  444.896   5.4007  1329.41   32.228  265.300  1327.40   45.566  1331.43   45.588  444.558   7.6417  445.233   7.6338 -0.6744690 10.80140  0.98 
1 1 1    4    2   21 o  461.918   5.4934  1432.89   34.036  306.400  1432.79   48.131  1432.98   48.136  461.903   7.7687  461.933   7.7690 -0.3027344E-01 10.98685  0.88 
1 1 1    4    2   22 o  351.971   4.9998  831.734   23.604  221.700  835.769   33.426  827.722   33.335  352.823   7.0633  351.119   7.0782 1.703461 9.999550  0.96 
1 1 1    4    2   23 o  618.677   6.3302  2570.52   52.529  198.900  2545.64   74.108  2595.65   74.468  615.666   8.9742  621.688   8.9304 -6.021667 12.66048  0.97 
1 1 1    4    2   24 o  646.728   8.3726  2804.86   71.156  256.800  2780.05   91.658  2842.48  112.883  643.275   10.623  650.181   12.944 -6.906311 16.74511  0.99 
1 1 1    4    2   25 o  613.849   6.8257  2537.36   55.631  257.200  2579.35   73.956  2482.64   84.429  619.782   8.8964  607.917   10.354 11.86401 13.65130  0.98 
1 1 1    4    2   26 o  289.761   7.9265  569.220   26.614  334.300  554.122   53.041  574.300   30.768  287.027   13.777  292.494   7.8425 -5.466675 15.85296  0.94 
1 1 1    4    2   27 o  352.236   5.4294  830.872   25.401  105.700  846.398   38.893  819.324   33.542  355.078   8.1663  349.393   7.1573 5.684753 10.85887  0.90 
1 1 1    4    2   28 o  255.027   5.1417  438.480   17.382   27.800  449.992   23.060  423.335   26.449  258.938   6.6397  251.115   7.8527 7.823410 10.28347  0.78 
1 1 1    4    2   29 o  427.256   5.3692  1225.58   30.769  228.700  1216.15   43.458  1235.06   43.571  425.606   7.6127  428.906   7.5737 -3.299744 10.73844  0.96 
1 1 1    4    2   30 o   68.631   5.6115   31.646   5.1551  158.700   34.272   7.3402   29.090   7.2415   71.445   7.6597   65.817   8.2029 5.628548 11.22310  0.76 
1 1 1    4    2   31 o  569.723   6.1004  2179.94   46.610  232.700  2125.74   65.493  2235.56   66.348  562.544   8.6799  576.903   8.5744 -14.35901 12.20082  0.98 
1 1 1    4    2   32 o  134.958   4.8283  122.336   8.7337   64.700  128.213   12.386  116.525   12.317  138.186   6.6825  131.730   6.9710 6.455887 9.656607  0.79 
1 1 1    4    2   33 o  391.164   5.2583  1027.62   27.587   69.400  1012.28   38.885  1043.16   39.144  388.224   7.4675  394.104   7.4050 -5.880157 10.51657  0.87 
1 1 1    4    2   34 o  319.812   5.0009  687.032   21.447  210.700  666.833   30.171  707.665   30.493  315.055   7.1396  324.568   7.0044 -9.513000 10.00178  0.84 
1 1 1    4    2   35 o   66.550   6.3599   29.783   5.6759  327.200   30.643   8.0829   28.947   7.9721   67.498   8.9279   65.601   9.0602 1.896736 12.71981  0.83 
1 1 1    4    2   36 o  423.760   5.4175  1207.32   30.788  232.400  1179.46   43.330  1235.73   43.755  418.815   7.7134  428.705   7.6093 -9.890717 10.83504  0.97 
1 1 1    4    2   37 o  143.147   6.3311  138.721   11.929  ?   141.942   15.549  134.112   18.598  145.239   7.9818  141.055   9.8298 4.183853 12.66226     ? 
1 1 1    4    2   38 o  333.445   5.5170  747.177   24.388  ?   739.509   32.057  757.711   37.575  331.513   7.2095  335.377   8.3530 -3.863892 11.03403     ? 
1 1 1    4    2   39 o  195.565   7.5953  242.151   17.618  ?   294.680   35.612  225.128   20.273  208.373   12.742  182.757   8.2703 25.61595 15.19051     ? 
1 1 1    4    2   40 o  120.122   5.0447   97.233   8.1277  ?    97.434   11.450   97.029   11.539  120.249   7.0992  119.994   7.1693 0.2557449 10.08948     ? 
1 1 1    4    2   41 o  161.560   5.1978  174.951   11.171  ?   167.914   14.751  184.410   17.103  157.823   6.9685  165.297   7.7142 -7.474152 10.39563     ? 
1 1 1    4    2   42 o   46.522   8.1913   15.531   5.1102  ?    17.559   6.8533   12.991   7.6692   49.905   10.567   43.139   12.519 6.766731 16.38264     ? 
1 1 1    4    2   43 o  125.359   5.4132  106.725   8.9991  ?   109.317   11.951  103.330   13.676  127.212   7.0041  123.506   8.2556 3.705750 10.82642     ? 
1 1 1    4    2   44 o  106.399   5.1922   76.818   7.3888  ?    70.840   10.519   82.641   10.381  102.259   7.6689  110.540   7.0018 -8.281876 10.38445     ? 
1 1 1    4    2   45 o   23.430   6.9776   0.5316   3.7375  ?    0.6939   5.3150   0.3728   5.2568   23.668   9.9274   23.193   9.8080 0.4750881 13.95528     ? 
1 1 1    4    2   46 o  110.832   5.2536   83.532   7.8053  ?    80.182   11.030   86.892   11.046  108.577   7.5740  113.088   7.2825 -4.510910 10.50713     ? 
1 1 1    4    2   47 o   39.259   8.0765   10.786   4.5821  ?    13.679   6.6072   8.1042   6.3599   43.616   11.227   34.902   11.613 8.714283 16.15294     ? 
1 1 1    4    2   48 o   25.043   6.6654  -0.5389   3.8775  ?   -9.4113   5.5775   7.7604   5.3944   16.480   8.0049   33.607   10.660 -17.12784 13.33079     ? 
1 1 1    4    2   49 o   55.113   9.1987   22.526   6.6876  ?    24.561   9.0153   20.037   9.9723   58.176   11.953   52.049   13.985 6.127224 18.39749     ? 
1 1 1    4    2   50 o   33.696   9.3960   5.2087   6.1070  ?    6.9917   9.9041   4.1149   7.7572   36.378   14.142   31.014   12.375 5.364019 18.79203     ? 
1 1 1    4    2   51 o   63.931   7.7469   29.736   6.3235  ?    27.671   9.8677   31.175   8.2372   61.040   12.474   66.821   9.1905 -5.781269 15.49382     ? 
1 1 1    4    2   52 o   27.196   7.9994   1.3573   4.8993  ?   -1.4157   6.6207   4.7138   7.2840   23.690   10.498   30.702   12.073 -7.011749 15.99874     ? 
1 1 1    4    2   53 o   29.043   8.3357   2.8867   5.0642  ?    5.5706   7.7692   0.9037   6.6779   32.220   12.526   25.866   11.002 6.354158 16.67132     ? 
1 1 1    4    2   54 o   25.201   7.6490  -0.0957   4.8628  ?   -5.1681   7.5371   3.5215   6.3648   22.497   10.439   27.905   11.183 -5.408651 15.29805     ? 
1 1 1    4    2   55 o   12.524   4.4060  -9.9279   2.9023  ?   -9.4992   4.1483 -10.3390   4.0621   12.814   6.3554   12.235   6.1042 0.5786200 8.812041     ? 
1 1 1    4    2   56 o   47.203   8.5394   18.562   5.6540  ?    12.064   8.5533   23.604   7.5350   38.933   13.461   55.473   10.512 -16.53957 17.07883     ? 
1 1 1    4    2   57 o   41.928   8.7428   14.592   5.3324  ?    17.351   7.5177   11.798   7.5648   45.915   12.054   37.940   12.667 7.975155 17.48555     ? 
1 1 1    4    2   58 o   38.648   8.6358   12.358   5.2851  ?    17.033   7.4189   7.5409   7.5309   45.095   12.040   32.201   12.384 12.89404 17.27154     ? 
1 1 1    4    3    0 o  159.728   6.1464  172.663   13.077  360.000  176.616   18.524  168.736   18.462  161.582   8.6029  157.875   8.7808 -0.000000 0.000000  0.12 
1 1 1    4    3    1 o  300.970   4.7073  607.637   19.003  246.100  603.912   26.867  611.367   26.881  300.046   6.6758  301.893   6.6385 -1.846771 9.414653  0.92 
1 1 1    4    3    2 o  645.638   6.9495  2797.90   59.558  152.800  2790.64   90.957  2803.35   78.800  644.880   10.516  646.394   9.0888 -1.513916 13.89902  0.93 
1 1 1    4    3    3 f  1537.45   12.464 15877.70  257.023  151.200 15904.07  363.757 15851.41  363.216  1538.72   17.625  1536.17   17.628 2.549927 24.92750  0.99 
1 1 1    4    3    4 o  1125.19   9.5368  8498.33  143.930  141.100  8511.92  203.687  8484.77  203.410  1126.09   13.486  1124.29   13.489 1.797607 19.07365  0.98 
1 1 1    4    3    5 o  1334.20   11.004 11951.24  196.919  228.500 11946.87  278.454 11955.62  278.517  1333.96   15.563  1334.45   15.561 -0.4888916 22.00752  0.99 
1 1 1    4    3    6 o  274.897   5.0129  507.081   18.296  293.000  508.159   24.227  505.651   27.912  275.241   6.5625  274.552   7.5796 0.6882935 10.02577  0.73 
1 1 1    4    3    7 o  431.071   5.2870  1246.50   30.569   2.9000  1249.93   43.245  1243.08   43.218  431.663   7.4690  430.479   7.4850 1.184021 10.57408  0.97 
1 1 1    4    3    8 o  712.607   8.3991  3419.14   75.738  110.300  3442.39   92.984  3373.32  130.554  716.294   9.6781  708.921   13.730 7.372864 16.79812  0.95 
1 1 1    4    3    9 o  1178.33   10.691  9284.59  167.061   33.900  9080.28  219.205  9567.68  258.035  1163.02   14.052  1193.64   16.117 -30.62036 21.38247  0.99 
1 1 1    4    3   10 o  332.063   4.8676  739.639   21.673  246.000  764.991   30.814  714.817   30.491  337.695   6.8029  326.431   6.9639 11.26413 9.735214  0.91 
1 1 1    4    3   11 o  191.061   7.1753  251.901   14.552  230.200  233.715   32.376  256.505   16.290  186.577   12.937  195.545   6.2108 -8.967651 14.35067  0.82 
1 1 1    4    3   12 o  879.131   7.8981  5188.34   93.132   28.400  5161.70  131.480  5215.17  131.938  876.865   11.179  881.397   11.160 -4.531799 15.79621  0.99 
1 1 1    4    3   13 o  253.695   5.3311  431.956   18.126  309.800  455.079   25.766  409.304   25.503  260.421   7.3765  246.970   7.6987 13.45065 10.66220  0.93 
1 1 1    4    3   14 o  662.197   6.5536  2944.10   58.207  275.400  2903.93   82.003  2984.89   82.634  657.643   9.2964  666.752   9.2400 -9.108948 13.10729  0.96 
1 1 1    4    3   15 o  378.859   5.4794  962.526   27.565   65.300  956.042   36.432  971.208   42.157  377.395   7.1972  380.322   8.2641 -2.927185 10.95879  0.97 
1 1 1    4    3   16 o  291.420   4.7455  570.093   18.549  221.300  572.931   26.249  567.261   26.216  292.145   6.6987  290.694   6.7237 1.450409 9.491057  0.63 
1 1 1    4    3   17 o  212.686   4.5215  303.706   12.892  172.800  315.909   18.292  291.660   18.174  216.936   6.2865  208.437   6.5005 8.498749 9.043035  0.93 
1 1 1    4    3   18 o  112.553   4.4116   85.079   6.6553   11.800   81.348   9.4101   88.813   9.4139  110.081   6.3732  115.026   6.1017 -4.945053 8.823183  0.80 
1 1 1    4    3   19 f  160.827   4.4348  173.664   9.5657  148.400  171.044   13.526  176.285   13.530  159.613   6.3178  162.042   6.2252 -2.429489 8.869531  0.93 
1 1 1    4    3   20 o  390.808   5.1518  1025.59   27.005   30.000  1024.70   38.195  1026.47   38.188  390.639   7.2897  390.978   7.2819 -0.3381958 10.30368  0.91 
1 1 1    4    3   21 o  826.185   7.5874  4589.78   84.080  312.500  4565.98  118.719  4613.73  119.094  824.034   10.741  828.336   10.719 -4.301880 15.17474  0.98 
1 1 1    4    3   22 o  129.886   4.4786  113.237   7.8023  311.800  112.930   11.055  113.541   11.014  129.710   6.3540  130.061   6.3132 -0.3512421 8.957170  0.48 
1 1 1    4    3   23 o  146.887   4.5158  144.833   8.8933  281.200  139.976   12.573  149.696   12.581  144.420   6.4908  149.353   6.2801 -4.933273 9.031649  0.23 
1 1 1    4    3   24 o  494.635   7.3117  1645.50   47.541   38.100  1653.43   61.485  1633.72   74.969  496.201   9.2382  493.070   11.336 3.130737 14.62337  0.95 
1 1 1    4    3   25 o  833.010   7.6404  4662.17   85.366  229.300  4643.16  120.597  4681.26  120.855  831.307   10.816  834.714   10.795 -3.407288 15.28070  0.98 
1 1 1    4    3   26 o  154.778   6.7551  137.549   12.531  231.500  217.161   25.832  113.051   14.330  179.790   10.712  129.767   8.2328 50.02226 13.51025  0.79 
1 1 1    4    3   27 o  376.635   5.5358  949.847   27.690  337.900  968.853   42.424  935.739   36.549  379.887   8.3259  373.384   7.2979 6.503113 11.07156  0.95 
1 1 1    4    3   28 o  412.693   5.7034  1136.11   31.257  264.800  1094.09   41.064  1193.98   48.194  403.707   7.5836  421.680   8.5208 -17.97241 11.40679  0.94 
1 1 1    4    3   29 o  498.620   5.7225  1669.38   38.270  341.300  1647.02   53.925  1692.07   54.321  495.254   8.1177  501.986   8.0678 -6.731781 11.44496  0.96 
1 1 1    4    3   30 o  290.430   4.8588  566.210   18.927  183.700  568.734   26.829  563.709   26.706  291.074   6.8718  289.786   6.8709 1.288483 9.717587  0.91 
1 1 1    4    3   31 o  218.974   4.7347  321.909   13.906  321.700  318.660   19.683  325.146   19.648  217.870   6.7355  220.079   6.6561 -2.208572 9.469419  0.88 
1 1 1    4    3   32 o  489.282   5.6884  1608.18   37.329  337.700  1633.97   52.971  1582.74   52.613  493.182   8.0077  485.382   8.0814 7.800018 11.37682  0.98 
1 1 1    4    3   33 o  461.984   5.5717  1433.79   34.523  115.100  1459.05   48.964  1408.81   48.683  466.036   7.8330  457.932   7.9259 8.104248 11.14342  0.98 
1 1 1    4    3   34 o  226.383   5.1867  345.249   15.569  344.700  350.683   20.613  338.032   23.757  228.495   6.7257  224.271   7.8976 4.224152 10.37343  0.91 
1 1 1    4    3   35 o  297.772   5.3364  587.980   21.096  273.800  543.877   27.559  650.390   32.784  284.494   7.2222  311.050   7.8579 -26.55624 10.67275  0.94 
1 1 1    4    3   36 o  252.800   5.2799  430.283   17.690  294.400  433.776   23.338  425.567   27.119  254.057   6.8487  251.543   8.0378 2.514633 10.55989  0.88 
1 1 1    4    3   37 o  188.690   6.1951  240.064   15.387  ?   241.242   19.958  238.336   24.160  189.339   7.8587  188.040   9.5791 1.298950 12.39026     ? 
1 1 1    4    3   38 o  242.449   5.3033  397.340   17.022  ?   406.709   22.492  384.779   26.042  245.886   6.8198  239.012   8.1234 6.873398 10.60653     ? 
1 1 1    4    3   39 o  156.340   8.4369  181.512   13.584  ?   141.079   29.828  192.092   15.259  143.730   15.472  168.949   6.7334 -25.21906 16.87386     ? 
1 1 1    4    3   40 o  227.411   4.8353  348.389   14.748  ?   351.322   20.829  345.440   20.886  228.376   6.7998  226.445   6.8764 1.931046 9.670636     ? 
1 1 1    4    3   41 o  148.544   5.2866  148.144   10.434  ?   143.660   13.751  154.231   16.020  145.961   7.0238  151.128   7.9030 -5.166153 10.57310     ? 
1 1 1    4    3   42 o  117.119   5.0344   92.581   7.9086  ?    92.587   11.180   92.574   11.189  117.123   7.1167  117.114   7.1227 0.8895874E-02 10.06878     ? 
1 1 1    4    3   43 o  174.443   4.8453  205.513   11.336  ?   209.160   16.113  201.939   15.952  175.980   6.8265  172.906   6.8781 3.073547 9.690672     ? 
1 1 1    4    3   44 o   82.527   5.6656   46.251   6.2572  ?    49.973   8.8719   42.567   8.8263   85.870   7.7028   79.184   8.3103 6.686317 11.33111     ? 
1 1 1    4    3   45 o   39.185   8.1758   10.772   4.5897  ?    10.911   6.6155   10.644   6.3729   39.435   11.679   38.936   11.444 0.4997787 16.35163     ? 
1 1 1    4    3   46 o  133.945   5.0254  121.846   9.0284  ?   122.820   12.829  120.889   12.708  134.475   7.1126  133.416   7.1014 1.058746 10.05080     ? 
1 1 1    4    3   47 o  102.135   5.7542   71.429   7.7776  ?    69.974   11.945   72.500   10.248  101.072   8.8110  103.198   7.4033 -2.126350 11.50835     ? 
1 1 1    4    3   48 f   73.548   7.2484   37.119   6.8198  ?    38.497   11.603   36.392   8.4296   74.251   11.650   72.846   8.6274 1.405090 14.49683     ? 
1 1 1    4    3   49 o   78.305   7.4893   41.519   7.7323  ?    32.800   10.082   53.969   12.049   68.499   10.974   88.112   10.195 -19.61240 14.97861     ? 
1 1 1    4    3   50 o   43.577   9.4504   13.955   6.0765  ?    12.366   8.9096   15.336   8.3089   41.662   13.740   45.491   12.979 -3.828663 18.90081     ? 
1 1 1    4    3   51 o   80.611   8.0169   48.113   7.6922  ?    43.377   13.539   50.370   9.3473   75.984   13.793   85.239   8.1757 -9.254646 16.03371     ? 
1 1 1    4    3   52 o   55.809   8.4320   23.797   6.2495  ?    30.137   8.5468   16.511   9.1613   65.198   9.7735   46.420   13.743 18.77805 16.86395     ? 
1 1 1    4    3   53 o   49.689   8.2655   18.394   5.4938  ?    24.148   8.0496   13.377   7.5166   57.205   10.889   42.174   12.438 15.03052 16.53096     ? 
1 1 1    4    3   54 o   57.707   7.8681   25.623   5.8497  ?    18.303   8.6272   31.853   7.9586   48.413   13.008   67.002   8.8557 -18.58955 15.73622     ? 
1 1 1    4    3   55 o   22.709   7.1895  -1.6798   4.4772  ?   -1.6594   6.7622  -1.6957   5.9743   23.449   10.486   21.969   9.8381 1.480766 14.37894     ? 
1 1 1    4    3   56 o   56.577   7.9597   24.768   5.9123  ?    30.542   8.5124   19.386   8.2179   64.205   9.8846   48.950   12.479 15.25557 15.91948     ? 
1 1 1    4    3   57 o   24.577   7.5035   0.7831   4.5846  ?   -1.5485   6.4280   3.1972   6.5407   22.346   10.089   26.809   11.110 -4.463188 15.00701     ? 
1 1 1    4    3   58 o   18.353   6.2020  -6.3624   4.2924  ?   -6.2657   6.1974  -6.4515   5.9508   18.640   8.8941   18.065   8.6460 0.5747089 12.40395     ? 
1 1 1    4    4    0 f  840.120   10.796  4740.77  121.559   0.0000  4768.44  172.240  4713.31  171.581  842.566   15.252  837.675   15.283 0.000000 0.000000  1.00 
1 1 1    4    4    1 o  903.182   8.3023  5477.10   97.408  196.800  5485.34  123.311  5463.42  158.857  904.161   10.168  902.203   13.127 1.958679 16.60463  0.98 
1 1 1    4    4    2 o  1099.69   9.6797  8125.14  138.260  226.900  8086.48  225.425  8148.45  175.050  1097.47   15.314  1101.91   11.844 -4.441284 19.35949  0.98 
1 1 1    4    4    3 f  870.841   7.8275  5088.57   91.427  158.400  5132.99  129.696  5044.69  128.903  874.619   11.056  867.062   11.084 7.556702 15.65492  0.98 
1 1 1    4    4    4 o  749.042   7.0549  3764.36   70.880  215.000  3781.84  100.381  3746.97  100.098  750.778   9.9682  747.307   9.9862 3.469971 14.10989  0.97 
1 1 1    4    4    5 o  1041.64   8.9687  7281.02  125.301   38.400  7369.53  178.011  7194.10  176.405  1047.92   12.665  1035.37   12.703 12.55005 17.93736  0.98 
1 1 1    4    4    6 o  1392.26   13.937 12941.49  244.903  290.500 12788.87  298.544 13255.48  428.228  1380.16   16.127  1404.35   22.734 -24.18909 27.87319  0.99 
1 1 1    4    4    7 o  1391.21   14.001 13032.79  246.492  160.900 13093.21  302.487 12913.36  425.262  1396.43   16.150  1385.98   22.876 10.44641 28.00192  0.99 
1 1 1    4    4    8 o  1640.20   13.266 18042.54  291.602   38.000 17130.29  403.242 19042.52  422.184  1596.80   18.827  1683.59   18.696 -86.78760 26.53294  0.99 
1 1 1    4    4    9 o  123.958   4.3205  103.104   7.1796  151.500   99.206   10.151  107.007   10.157  121.612   6.2228  126.304   5.9953 -4.692032 8.640998  0.92 
1 1 1    4    4   10 o  225.617   5.4901  340.316   15.684  113.500  345.124   27.189  337.918   19.201  226.794   8.9378  224.441   6.3781 2.352371 10.98016  0.79 
1 1 1    4    4   11 o  775.454   7.8024  4014.49   80.223  255.900  4178.05  124.226  3897.48  105.071  788.882   11.740  762.027   10.280 26.85486 15.60471  0.96 
1 1 1    4    4   12 o  603.390   6.2074  2443.44   50.237  260.200  2425.99   70.919  2461.02   71.173  601.227   8.7943  605.553   8.7627 -4.326050 12.41471  0.98 
1 1 1    4    4   13 o  190.504   5.7301  244.017   14.350  176.400  245.770   18.572  241.421   22.606  191.370   7.2354  189.638   8.8874 1.732071 11.46020  0.80 
1 1 1    4    4   14 o  231.791   4.9399  362.765   15.161  160.000  346.055   23.082  375.444   20.106  227.053   7.5792  236.530   6.3375 -9.477280 9.879719  0.91 
1 1 1    4    4   15 o  359.835   5.0050  869.085   24.142   62.100  828.920   33.895  910.445   34.395  351.391   7.1914  368.278   6.9629 -16.88635 10.00996  0.93 
1 1 1    4    4   16 o  108.712   5.2843   78.599   7.3104  242.300   77.006   8.9690   81.752   12.618  107.108   6.2431  110.316   8.5275 -3.208794 10.56857  0.56 
1 1 1    4    4   17 o  159.303   4.4097  170.373   9.4194   96.900  175.516   13.340  165.260   13.302  161.702   6.1507  156.903   6.3205 4.799103 8.819313  0.54 
1 1 1    4    4   18 o  776.132   7.2626  4050.80   75.605  226.000  4019.56  106.660  4082.35  107.184  773.121   10.286  779.143   10.256 -6.022034 14.52528  0.98 
1 1 1    4    4   19 f  384.404   5.1194  992.390   26.396  135.400  989.566   37.310  995.219   37.348  383.856   7.2466  384.952   7.2333 -1.095886 10.23889  0.97 
1 1 1    4    4   20 o  458.659   5.4671  1412.72   33.633  298.300  1422.00   47.636  1403.49   47.493  460.163   7.7178  457.156   7.7453 3.007172 10.93411  0.97 
1 1 1    4    4   21 o  307.623   4.8250  635.333   19.909  213.500  634.387   28.163  636.277   28.147  307.394   6.8307  307.852   6.8165 -0.4583740 9.650010  0.91 
1 1 1    4    4   22 o  206.680   4.5453  286.698   12.600  232.000  288.464   17.846  284.942   17.794  207.315   6.4178  206.045   6.4384 1.270203 9.090689  0.20 
1 1 1    4    4   23 o  618.120   7.7572  2572.84   60.681  320.400  2584.13   74.466  2550.52  104.690  620.342   8.9495  615.898   12.673 4.443909 15.51434  0.96 
1 1 1    4    4   24 o  248.835   5.3938  415.647   17.997  175.600  429.515   25.546  401.983   25.358  252.959   7.5292  244.712   7.7255 8.247391 10.78761  0.55 
1 1 1    4    4   25 f  249.365   5.6614  410.237   17.916  173.600  439.462   31.306  396.002   21.848  255.818   9.1236  242.912   6.7057 12.90625 11.32283  0.86 
1 1 1    4    4   26 f  172.022   5.3094  198.615   12.250  194.200  199.481   17.418  197.766   17.232  172.393   7.5326  171.651   7.4845 0.7417297 10.61876  0.53 
1 1 1    4    4   27 o  268.583   5.5028  484.219   19.817  144.200  467.566   27.888  501.204   28.165  263.915   7.8784  273.250   7.6848 -9.334961 11.00566  0.87 
1 1 1    4    4   28 o   99.480   5.2490   65.474   6.9500  209.400   58.629   9.1668   74.727   10.659   93.455   7.3130  105.505   7.5319 -12.04984 10.49802  0.74 
1 1 1    4    4   29 o  215.620   5.1240  315.237   14.599  116.900  333.452   19.405  291.479   22.162  222.891   6.4908  208.349   7.9304 14.54198 10.24796  0.80 
1 1 1    4    4   30 o  185.458   4.6778  230.882   11.635  247.800  234.150   16.458  227.616   16.452  186.771   6.5695  184.145   6.6611 2.626709 9.355685  0.86 
1 1 1    4    4   31 o  408.092   5.3137  1118.40   29.085  329.200  1112.84   41.136  1123.95   41.130  407.078   7.5339  409.107   7.4954 -2.029449 10.62731  0.96 
1 1 1    4    4   32 o  480.935   5.6513  1553.78   36.455  112.700  1553.73   51.577  1553.83   51.534  480.927   7.9956  480.944   7.9887 -0.1681519E-01 11.30257  0.98 
1 1 1    4    4   33 o  427.700   5.4144  1228.94   31.060  239.900  1215.59   43.839  1242.40   44.013  425.365   7.6838  430.035   7.6304 -4.669922 10.82887  0.98 
1 1 1    4    4   34 o  235.399   4.8034  372.192   15.165  318.400  379.142   21.510  365.324   21.383  237.587   6.7499  233.212   6.8359 4.374420 9.606834  0.86 
1 1 1    4    4   35 o  174.820   4.8327  205.446   11.325  354.700  197.255   16.023  213.622   16.009  171.330   6.9725  178.310   6.6935 -6.980148 9.665392  0.89 
1 1 1    4    4   36 o  205.830   5.1676  284.137   14.132  186.900  289.715   21.611  279.970   18.680  207.559   7.7625  204.102   6.8236 3.456787 10.33525  0.70 
1 1 1    4    4   37 o  293.171   6.3786  581.640   24.574  ?   592.032   31.876  566.415   38.582  296.560   8.0135  289.783   9.9263 6.776276 12.75725     ? 
1 1 1    4    4   38 o  370.778   6.0468  926.513   30.072  ?   924.229   42.418  928.822   42.638  370.321   8.5399  371.235   8.5630 -0.9140320 12.09358     ? 
1 1 1    4    4   39 o  294.826   6.0805  578.946   22.659  ?   608.601   39.734  564.654   27.583  300.074   9.8720  289.579   7.1016 10.49463 12.16095     ? 
1 1 1    4    4   40 o  242.392   4.8852  395.840   15.882  ?   400.941   22.527  390.798   22.395  243.948   6.8847  240.835   6.9327 3.113068 9.770411     ? 
1 1 1    4    4   41 o  102.466   6.0395   71.065   8.2912  ?    74.810   11.714   67.305   11.738  105.197   8.3016   99.735   8.7742 5.462242 12.07905     ? 
1 1 1    4    4   42 o   90.588   5.8073   55.221   6.9974  ?    57.734   10.702   53.344   9.2483   92.337   8.6408   88.839   7.7612 3.497513 11.61469     ? 
1 1 1    4    4   43 o   51.606   7.3427   19.174   4.9727  ?    11.441   7.1066   26.594   6.9607   40.575   12.125   62.637   8.2852 -22.06200 14.68547     ? 
1 1 1    4    4   44 o   63.272   6.3972   27.225   5.4185  ?    29.666   7.8006   24.948   7.5322   66.034   8.8071   60.509   9.2807 5.525761 12.79440     ? 
1 1 1    4    4   45 o   74.569   5.9480   37.858   5.9478  ?    38.990   8.4722   36.757   8.3521   75.677   8.3465   73.460   8.4765 2.217026 11.89605     ? 
1 1 1    4    4   46 o   67.648   6.3128   31.299   5.7224  ?    33.276   8.1961   29.419   7.9931   69.756   8.7599   65.540   9.0924 4.216125 12.62567     ? 
1 1 1    4    4   47 o   58.370   6.9170   23.833   5.2806  ?    26.141   7.5124   21.578   7.4243   61.707   9.0765   55.032   10.440 6.675507 13.83393     ? 
1 1 1    4    4   48 o   29.520   8.0210   4.2673   4.4403  ?    4.1728   6.7404   4.3397   5.9019   30.004   11.666   29.036   11.011 0.9673386 16.04194     ? 
1 1 1    4    4   49 o   92.121   7.3066   63.653   8.2591  ?    75.561   10.516   44.484   13.342  105.072   7.4618   79.170   12.564 25.90231 14.61316     ? 
1 1 1    4    4   50 o   98.141   7.5187   68.234   9.4951  ?    66.219   15.648   69.408   11.946   96.290   12.116   99.992   8.9068 -3.702431 15.03735     ? 
1 1 1    4    4   51 o   75.167   6.6532   39.146   6.6303  ?    43.077   10.354   36.413   8.6322   78.152   9.8777   72.183   8.9159 5.969551 13.30647     ? 
1 1 1    4    4   52 o  117.535   5.4721   96.207   8.5938  ?    87.302   12.200  104.978   12.108  111.913   8.1273  123.157   7.3296 -11.24329 10.94422     ? 
1 1 1    4    4   53 o   82.252   6.5662   46.666   7.1458  ?    40.521   9.2303   55.859   11.289   75.757   9.0839   88.747   9.4838 -12.99028 13.13238     ? 
1 1 1    4    4   54 o   54.257   7.6219   21.977   5.4133  ?    24.106   7.4017   19.529   7.9374   58.034   9.5088   50.480   11.915 7.553429 15.24377     ? 
1 1 1    4    4   55 o   25.392   7.5646   1.4805   4.4140  ?    0.2653   6.1545   2.7676   6.3340   23.981   10.385   26.803   11.002 -2.821680 15.12916     ? 
1 1 1    4    4   56 o   22.941   7.2092  -0.9122   4.4526  ?   -0.0732   6.3584  -1.7196   6.2372   23.736   10.412   22.146   9.9740 1.589949 14.41837     ? 
1 1 1    4    4   57 o   32.613   8.5496   7.7628   5.0024  ?    9.5292   7.2201   6.1321   6.9372   34.795   12.342   30.431   11.834 4.364088 17.09911     ? 
1 1 1    4    4   58 o   37.613   8.8351   12.152   5.3455  ?    9.0098   7.7179   15.049   7.4108   33.556   12.622   41.671   12.366 -8.115105 17.67023     ? 
1 1 1    4    5    0 o  2528.80   28.065 43058.54  951.378  180.000 42732.86  1340.86 43388.71  1350.08  2519.16   39.705  2538.44   39.674 0.000000 0.000000  1.00 
1 1 1    4    5    1 o  936.000   8.9062  5872.31  110.645  277.600  5830.78  146.037  5928.27  169.530  932.163   11.680  939.836   13.448 -7.672668 17.81246  0.98 
1 1 1    4    5    2 o  2590.28   21.941 45231.31  754.833  276.800 44791.64  1147.74 45566.43  1002.02  2578.43   33.187  2602.13   28.709 -23.70435 43.88161  1.00 
1 1 1    4    5    3 o  328.152   5.2174  721.455   22.730  110.000  728.505   34.792  716.204   30.024  329.543   7.8713  326.760   6.8504 2.783844 10.43477  0.95 
1 1 1    4    5    4 o  1141.51   11.824  8746.03  170.693  297.000  8739.50  209.039  8759.11  295.696  1141.10   13.658  1141.92   19.306 -0.8250732 23.64831  0.99 
1 1 1    4    5    5 o  605.125   7.9809  2454.89   63.473   10.900  2445.90   81.881  2468.44  100.473  603.771   10.111  606.479   12.351 -2.708008 15.96188  0.93 
1 1 1    4    5    6 o  392.087   6.2164  1026.76   30.881  280.100  1017.45   37.812  1045.42   53.517  389.453   7.2385  394.721   10.108 -5.268677 12.43271  0.94 
1 1 1    4    5    7 o  295.915   4.7210  587.395   18.736  312.400  598.180   26.557  576.706   26.438  298.620   6.6303  293.210   6.7225 5.409882 9.442040  0.97 
1 1 1    4    5    8 o  1365.48   12.975 12528.40  237.632  318.500 12492.46  335.736 12564.49  336.390  1363.52   18.357  1367.45   18.340 -3.927734 25.94925  0.99 
1 1 1    4    5    9 o  758.615   8.7370  3868.66   83.844  202.500  3847.36  144.911  3879.38  102.798  756.918   14.273  760.312   10.080 -3.393433 17.47401  0.97 
1 1 1    4    5   10 o  665.162   7.0694  2957.55   62.392   76.700  3048.75   96.169  2891.27   81.988  673.947   10.639  656.376   9.3127 17.57135 14.13878  0.98 
1 1 1    4    5   11 o  900.005   8.6976  5450.95  103.944   70.200  5360.15  157.911  5520.36  138.076  893.285   13.179  906.725   11.353 -13.44043 17.39518  0.98 
1 1 1    4    5   12 o  672.432   6.6107  3035.61   59.624  274.100  3028.80   84.280  3042.44   84.361  671.676   9.3549  673.187   9.3429 -1.510925 13.22134  0.97 
1 1 1    4    5   13 o  766.364   7.7580  3941.01   78.908  188.900  3912.18  104.125  3979.91  120.937  763.173   10.172  769.555   11.716 -6.381287 15.51593  0.99 
1 1 1    4    5   14 o  588.061   6.6205  2321.44   51.679  327.300  2333.58   79.072  2312.38   68.281  589.336   10.003  586.787   8.6755 2.548462 13.24109  0.92 
1 1 1    4    5   15 o  297.248   5.1425  594.672   20.290   19.400  603.541   26.936  583.040   30.848  299.842   6.6977  294.653   7.8053 5.188507 10.28503  0.96 
1 1 1    4    5   16 o  482.640   6.0153  1563.33   38.538  331.000  1554.07   50.894  1575.77   59.001  481.025   7.8882  484.256   9.0837 -3.230835 12.03065  0.95 
1 1 1    4    5   17 o  369.329   5.0458  915.933   24.996  243.000  913.776   35.337  918.093   35.362  368.894   7.1418  369.765   7.1299 -0.8712158 10.09164  0.95 
1 1 1    4    5   18 o  190.709   4.4772  244.185   11.452   48.100  241.190   16.173  247.197   16.218  189.535   6.3618  191.883   6.3016 -2.348068 8.954466  0.88 
1 1 1    4    5   19 o  368.529   5.0537  911.939   24.980   59.900  903.633   35.273  920.296   35.381  366.844   7.1687  370.214   7.1251 -3.369690 10.10730  0.94 
1 1 1    4    5   20 o  389.369   5.5531  1015.71   28.709  175.300  1001.21   37.875  1035.31   44.017  386.144   7.3126  392.593   8.3590 -6.448425 11.10617  0.96 
1 1 1    4    5   21 o  426.613   5.7576  1223.61   32.601  329.100  1231.47   43.171  1213.18   49.730  428.254   7.5157  424.973   8.7244 3.281921 11.51528  0.97 
1 1 1    4    5   22 o  432.700   5.7857  1257.05   33.234  136.800  1256.83   43.960  1257.34   50.772  432.692   7.5745  432.708   8.7479 -0.1663208E-01 11.57149  0.93 
1 1 1    4    5   23 o  422.934   6.5281  1208.13   34.924  116.600  1222.39   42.918  1180.19   60.087  426.745   7.4981  419.123   10.688 7.621094 13.05618  0.95 
1 1 1    4    5   24 o  386.729   5.5714  1002.92   28.606  255.300  1011.48   43.770  996.534   37.794  388.142   8.4074  385.316   7.3127 2.826813 11.14270  0.94 
1 1 1    4    5   25 o  327.070   6.0684  716.563   25.079  272.700  723.226   43.603  713.269   30.658  328.142   9.9067  325.998   7.0113 2.144135 12.13676  0.97 
1 1 1    4    5   26 f  572.935   6.5862  2205.58   50.093   1.9000  2213.47   66.326  2195.10   76.429  574.182   8.6121  571.688   9.9672 2.494019 13.17247  0.94 
1 1 1    4    5   27 o  569.555   6.5561  2176.18   49.568  278.800  2195.44   75.892  2161.85   65.460  571.695   9.8970  567.416   8.6010 4.278259 13.11216  0.97 
1 1 1    4    5   28 o  347.572   5.0429  810.954   23.510  177.800  812.583   33.286  809.332   33.209  347.921   7.1329  347.224   7.1305 0.6966248 10.08574  0.94 
1 1 1    4    5   29 o  245.572   5.1352  405.963   16.728  253.600  412.643   22.174  397.140   25.482  247.943   6.6676  243.201   7.8118 4.741608 10.27041  0.90 
1 1 1    4    5   30 o  154.250   4.7807  159.735   9.8649   64.400  175.515   14.116  144.671   13.792  161.703   6.5083  146.798   7.0045 14.90469 9.561410  0.87 
1 1 1    4    5   31 o  546.481   5.9742  2006.47   43.790  337.900  2014.30   62.011  1998.68   61.847  547.545   8.4435  545.416   8.4541 2.128906 11.94843  0.98 
1 1 1    4    5   32 o  526.697   6.6843  1869.33   46.724   85.700  1897.64   62.010  1832.14   71.068  531.415   8.6996  521.979   10.151 9.436462 13.36860  0.98 
1 1 1    4    5   33 o  330.261   5.0415  732.720   22.330  251.400  716.550   31.503  749.047   31.655  326.594   7.1915  333.928   7.0676 -7.333435 10.08309  0.95 
1 1 1    4    5   34 o  410.559   5.7883  1135.73   31.531   0.1000  1114.06   48.021  1152.16   41.805  407.035   8.7958  414.083   7.5268 -7.048035 11.57667  0.97 
1 1 1    4    5   35 o  244.069   5.2102  398.569   16.894   64.800  413.613   25.940  387.488   22.262  248.015   7.7978  240.122   6.9122 7.892670 10.42036  0.42 
1 1 1    4    5   36 o   95.913   6.8492   62.760   8.5704  ?    58.355   13.549   65.698   11.065   93.016   10.860   98.810   8.3492 -5.793747 13.69842     ? 
1 1 1    4    5   37 o  187.861   5.2009  238.042   12.980  ?   241.804   17.284  233.174   19.658  189.614   6.7959  186.109   7.8750 3.504395 10.40189     ? 
1 1 1    4    5   38 o  113.303   6.7501   84.611   10.085  ?    97.675   16.160   76.277   12.908  120.262   10.018  106.344   9.0492 13.91837 13.50017     ? 
1 1 1    4    5   39 o   80.733   5.8048   43.899   6.2794  ?    46.756   9.0684   41.267   8.7036   83.258   8.1204   78.208   8.2971 5.050125 11.60956     ? 
1 1 1    4    5   40 o   70.338   6.5545   34.071   6.0614  ?    29.446   9.1186   37.732   8.1133   65.912   10.314   74.763   8.0907 -8.850990 13.10891     ? 
1 1 1    4    5   41 o   87.012   6.0450   51.669   6.9613  ?    54.458   9.2815   48.083   10.525   89.791   7.7066   84.234   9.3153 5.557419 12.08993     ? 
1 1 1    4    5   42 f   26.259   7.3698   2.3041   3.9335  ?    0.4870   5.5895   4.0869   5.5365   24.089   10.146   28.429   10.691 -4.339817 14.73950     ? 
1 1 1    4    5   43 o  111.163   5.1619   83.638   7.6915  ?    81.559   10.986   85.636   10.772  109.787   7.4604  112.540   7.1362 -2.753189 10.32388     ? 
1 1 1    4    5   44 o   26.356   7.3581   2.1616   3.9681  ?    5.0167   5.7039  -0.5161   5.5240   29.874   10.921   22.837   9.8641 7.036476 14.71627     ? 
1 1 1    4    5   45 o   74.366   5.9130   37.740   5.8815  ?    34.534   8.3175   40.947   8.3180   71.151   8.7153   77.580   7.9936 -6.429108 11.82601     ? 
1 1 1    4    5   46 o  169.176   4.9174  194.345   11.158  ?   195.174   15.844  193.530   15.716  169.530   6.9680  168.822   6.9404 0.7073212 9.834712     ? 
1 1 1    4    5   47 o   64.163   6.3691   28.270   5.4779  ?    29.689   7.8638   26.932   7.6352   65.741   8.9181   62.585   9.0956 3.156300 12.73820     ? 
1 1 1    4    5   48 o   68.882   7.0580   32.902   6.4894  ?    29.697   9.2677   35.986   9.0895   65.459   10.556   72.305   9.3723 -6.846748 14.11597     ? 
1 1 1    4    5   49 o   50.323   8.1728   18.250   5.4750  ?    12.813   7.4169   24.760   8.1158   41.996   12.347   58.649   10.711 -16.65368 16.34565     ? 
1 1 1    4    5   50 o   54.352   9.9761   22.932   7.2772  ?    18.854   12.026   25.289   9.1407   50.074   15.920   58.630   12.027 -8.556007 19.95218     ? 
1 1 1    4    5   51 o   57.189   8.2186   24.367   6.0290  ?    23.564   9.2373   24.963   7.9578   55.893   12.620   58.485   10.532 -2.591957 16.43721     ? 
1 1 1    4    5   52 o   39.034   8.3086   10.661   5.0709  ?    16.855   7.2953   4.8719   7.0535   47.434   11.570   30.634   11.928 16.79992 16.61721     ? 
1 1 1    4    5   53 o   40.055   9.1880   11.523   5.5824  ?    9.2811   7.1979   14.906   8.8431   36.102   12.355   44.009   13.603 -7.906754 18.37603     ? 
1 1 1    4    5   54 o   15.809   5.5136 -12.2527   4.1891  ?  -14.3802   5.8587 -10.0273   5.9920   14.789   7.3709   16.828   8.2018 -2.039228 11.02719     ? 
1 1 1    4    5   55 o   50.878   8.2598   21.198   5.8663  ?    11.522   8.8439   28.800   7.8390   38.755   13.669   63.000   9.2767 -24.24524 16.51960     ? 
1 1 1    4    5   56 o   83.611   6.3036   50.892   7.0632  ?    53.392   10.241   48.624   9.7548   85.560   8.9234   81.663   8.9057 3.896294 12.60710     ? 
1 1 1    4    5   57 o   24.082   7.4687  -0.0453   4.7260  ?   -2.9689   6.8844   2.5605   6.4993   22.072   10.146   26.091   10.963 -4.019426 14.93737     ? 
1 1 1    4    5   58 o   30.866   8.7379   6.4779   5.4661  ?    9.2860   8.3710   4.3907   7.2171   33.727   13.032   28.005   11.643 5.722023 17.47572     ? 
1 1 1    4    6    0 o  496.761   9.8162  1679.09   61.523   0.0000  1720.06   75.829  1600.18  105.245  505.994   11.185  487.528   16.135 -0.000000 0.000000  0.95 
1 1 1    4    6    1 o  593.497   7.9616  2344.21   62.044  186.700  2272.54   79.409  2456.53   99.409  581.979   10.173  605.015   12.250 -23.03619 15.92320  0.98 
1 1 1    4    6    2 o  491.271   9.1240  1624.92   52.127  281.000  1630.09   60.278  1609.60  103.811  492.919   9.1171  489.623   15.807 3.295258 18.24798  0.97 
1 1 1    4    6    3 o  637.409   10.550  2763.04   78.243  333.800  2799.80   90.737  2656.47  154.510  645.955   10.473  628.864   18.318 17.09100 21.10030  0.96 
1 1 1    4    6    4 o  1253.10   14.766 10550.20  248.138  338.400 10288.76  347.492 10822.21  354.452  1237.26   20.939  1268.94   20.825 -31.68420 29.53207  0.99 
1 1 1    4    6    5 o  1769.48   15.282 20964.65  358.421  351.800 20512.70  469.753 21594.36  554.486  1747.05   20.047  1791.91   23.070 -44.85669 30.56302  0.99 
1 1 1    4    6    6 o  730.958   6.9591  3585.15   68.228   83.400  3607.95   96.704  3562.54   96.276  733.272   9.8323  728.643   9.8509 4.629578 13.91815  0.97 
1 1 1    4    6    7 o  1557.81   16.278 16278.74  332.902   59.000 16565.77  530.172 16091.90  427.740  1568.62   25.198  1547.01   20.614 21.60901 32.55611  0.99 
1 1 1    4    6    8 o  403.399   6.2843  1087.92   32.111  145.400  1104.17   55.635  1079.80   39.322  405.614   10.226  401.185   7.3075 4.429138 12.56866  0.91 
1 1 1    4    6    9 o  748.455   7.6338  3762.63   75.861  181.500  3744.65  115.665  3776.20  100.494  746.834   11.547  750.075   9.9887 -3.241455 15.26758  0.93 
1 1 1    4    6   10 o  567.237   6.4882  2161.57   48.857  336.600  2145.96   74.497  2173.35   64.718  565.404   9.8233  569.070   8.4788 -3.666016 12.97643  0.96 
1 1 1    4    6   11 o  1094.31   10.100  8051.57  146.713   78.700  8050.92  224.136  8052.06  194.064  1094.07   15.274  1094.55   13.219 -0.4758301 20.19946  0.98 
1 1 1    4    6   12 o  281.707   5.0711  531.154   18.977  357.600  522.266   25.057  543.109   29.061  278.965   6.6967  284.448   7.6169 -5.483398 10.14212  0.85 
1 1 1    4    6   13 o  388.217   6.2866  1012.28   30.836  180.700  1012.41   37.737  1012.03   53.491  388.348   7.2447  388.086   10.276 0.2622070 12.57313  0.92 
1 1 1    4    6   14 o  307.814   5.5414  636.279   22.878  215.600  633.017   32.327  639.552   32.383  307.023   7.8501  308.605   7.8233 -1.582153 11.08274  0.93 
1 1 1    4    6   15 o  492.256   6.0720  1627.05   39.676   74.400  1621.91   52.433  1633.95   60.688  491.406   7.9550  493.105   9.1757 -1.699005 12.14391  0.99 
1 1 1    4    6   16 o  278.640   5.0873  520.974   18.817  225.300  518.794   24.865  523.897   28.787  277.983   6.6689  279.298   7.6844 -1.315002 10.17462  0.93 
1 1 1    4    6   17 o  343.344   4.9465  791.648   22.779   10.100  797.387   32.250  785.933   32.180  344.587   6.9777  342.101   7.0130 2.486206 9.892943  0.85 
1 1 1    4    6   18 o  180.228   4.4976  218.071   10.872   43.200  220.361   15.380  215.784   15.371  181.175   6.3290  179.282   6.3919 1.893204 8.995157  0.80 
1 1 1    4    6   19 o  127.912   4.4621  109.832   7.6551  135.700  108.846   10.848  110.810   10.804  127.339   6.3515  128.485   6.2689 -1.145378 8.924175  0.50 
1 1 1    4    6   20 o  605.724   6.2477  2464.89   50.758  216.300  2494.29   72.024  2435.88   71.542  609.315   8.8128  602.133   8.8582 7.182251 12.49532  0.98 
1 1 1    4    6   21 o  344.894   4.9766  798.466   23.022  151.700  802.496   32.599  794.456   32.516  345.762   7.0292  344.025   7.0466 1.737244 9.953140  0.85 
1 1 1    4    6   22 o  657.196   7.0894  2908.71   61.873  103.600  2956.91   82.298  2846.04   93.834  663.554   9.2468  650.839   10.749 12.71423 14.17890  0.98 
1 1 1    4    6   23 o  408.597   5.6772  1120.35   30.800  353.800  1117.75   40.744  1123.81   47.049  408.073   7.4439  409.121   8.5739 -1.047119 11.35446  0.83 
1 1 1    4    6   24 o  875.940   9.6563  5125.83  106.855   64.800  5264.04  186.604  5058.41  130.340  884.250   15.733  867.631   11.200 16.61932 19.31268  0.99 
1 1 1    4    6   25 o  410.163   5.7229  1123.20   31.162  288.900  1171.14   48.036  1088.36   40.948  417.654   8.5747  402.671   7.5816 14.98291 11.44580  0.96 
1 1 1    4    6   26 o  798.204   8.0322  4281.27   85.121  283.700  4280.74  112.640  4281.97  129.970  798.259   10.520  798.149   12.140 0.1099243 16.06437  0.99 
1 1 1    4    6   27 o  163.145   5.0091  178.986   10.828  338.400  176.516   16.603  180.814   14.284  162.152   7.6337  164.137   6.4879 -1.985123 10.01829  0.40 
1 1 1    4    6   28 o  391.132   5.6356  1022.54   29.264  134.600  1059.28   45.046  995.713   38.493  397.152   8.4563  385.112   7.4520 12.04095 11.27124  0.92 
1 1 1    4    6   29 o  370.081   5.9548  919.776   29.555  303.200  900.623   41.641  939.220   41.956  366.195   8.4779  373.967   8.3644 -7.771606 11.90957  0.89 
1 1 1    4    6   30 o  236.565   5.1224  371.411   16.106  354.800  407.200   24.877  345.581   21.134  246.252   7.5317  226.878   6.9449 19.37383 10.24487  0.86 
1 1 1    4    6   31 o  442.510   5.4649  1315.31   32.436  147.500  1312.46   45.886  1318.15   45.857  442.031   7.7394  442.990   7.7176 -0.9595642 10.92976  0.97 
1 1 1    4    6   32 o  119.195   5.0090   95.556   7.9958  181.000   90.445   11.393  100.516   11.224  116.044   7.3198  122.346   6.8397 -6.301811 10.01800  0.63 
1 1 1    4    6   33 o  501.984   5.7658  1693.74   38.820  225.900  1672.76   54.782  1714.91   55.019  498.857   8.1873  505.112   8.1208 -6.255890 11.53166  0.96 
1 1 1    4    6   34 o  198.336   5.5877  266.115   14.662  334.500  253.393   22.375  275.689   19.410  194.113   8.5937  202.559   7.1441 -8.445602 11.17540  0.51 
1 1 1    4    6   35 o  209.685   4.8037  295.456   13.507   39.500  304.498   19.192  286.582   19.012  212.868   6.7219  206.501   6.8642 6.366470 9.607365  0.75 
1 1 1    4    6   36 o  266.257   6.2376  476.509   21.886  ?   472.596   28.365  482.264   34.406  265.009   7.9800  267.505   9.5890 -2.495911 12.47517     ? 
1 1 1    4    6   37 o  311.754   5.7777  654.620   24.156  ?   640.364   34.080  669.015   34.245  308.332   8.2405  315.177   8.1007 -6.845245 11.55536     ? 
1 1 1    4    6   38 o  216.194   6.2560  314.812   17.740  ?   317.451   28.258  313.096   22.791  216.813   9.7171  215.575   7.8822 1.237396 12.51202     ? 
1 1 1    4    6   39 o  214.814   4.8120  310.922   13.858  ?   300.938   19.634  320.835   19.564  211.359   6.9256  218.268   6.6826 -6.909058 9.623930     ? 
1 1 1    4    6   40 o  218.675   5.1972  321.350   15.099  ?   330.857   23.144  314.307   19.921  221.403   7.7936  215.947   6.8778 5.455994 10.39440     ? 
1 1 1    4    6   41 o  180.870   5.2706  221.823   12.621  ?   227.004   16.679  214.882   19.305  183.458   6.7782  178.282   8.0730 5.176376 10.54123     ? 
1 1 1    4    6   42 o  150.092   5.4576  155.623   10.723  ?   172.410   14.230  133.562   16.312  159.826   6.6380  140.358   8.6648 19.46786 10.91518     ? 
1 1 1    4    6   43 o  185.993   4.8588  233.832   12.119  ?   240.730   17.221  227.065   17.057  188.724   6.8029  183.261   6.9391 5.463348 9.717596     ? 
1 1 1    4    6   44 o  110.048   5.2484   82.208   7.7224  ?    90.638   11.012   74.053   10.832  115.656   7.0989  104.441   7.7323 11.21497 10.49684     ? 
1 1 1    4    6   45 o   70.848   10.294   37.700   9.4837  ?    26.473   14.400   46.300   12.603   59.891   17.087   81.806   11.486 -21.91444 20.58834     ? 
1 1 1    4    6   46 o   29.678   7.5042   4.2989   4.1397  ?   -0.4652   5.9174   8.8652   5.7933   23.620   10.206   35.735   11.004 -12.11446 15.00846     ? 
1 1 1    4    6   47 o  117.469   5.1819   94.101   8.1645  ?    94.463   11.550   93.738   11.543  117.698   7.3160  117.239   7.3405 0.4591293 10.36373     ? 
1 1 1    4    6   48 o   75.831   6.8312   39.732   6.9416  ?    38.212   9.8854   41.211   9.7497   74.342   9.9137   77.321   9.4009 -2.978439 13.66231     ? 
1 1 1    4    6   49 o   51.094   8.5445   19.396   5.7995  ?    16.024   8.3426   22.549   8.0678   46.521   12.913   55.667   11.193 -9.146568 17.08904     ? 
1 1 1    4    6   50 o   20.402   6.8405  -7.7499   4.9366  ?   -7.1624   7.6053  -8.1777   6.4894   21.794   10.234   19.011   9.0795 2.782455 13.68095     ? 
1 1 1    4    6   51 o   99.449   6.2353   69.161   8.2022  ?    70.433   12.731   68.258   10.725   99.880   9.5030   99.018   8.0750 0.8623199 12.47051     ? 
1 1 1    4    6   52 o   47.315   8.7556   16.768   5.6529  ?    20.070   8.2852   13.892   7.7322   51.622   12.165   43.007   12.596 8.614830 17.51129     ? 
1 1 1    4    6   53 o   46.909   8.8397   15.471   6.1251  ?    6.8586   8.0031   27.648   9.5164   33.571   12.800   60.247   12.195 -26.67618 17.67937     ? 
1 1 1    4    6   54 o  126.474   9.4074  132.221   14.062  ?    82.370   22.462  164.354   18.034  100.823   16.610  152.126   8.8381 -51.30288 18.81484     ? 
1 1 1    4    6   55 o   42.756   9.2824   15.001   5.8413  ?    13.308   9.2157   16.138   7.5522   40.644   13.977   44.869   12.219 -4.224998 18.56476     ? 
1 1 1    4    6   56 f   21.103   6.9298  -4.0730   4.6936  ?   -4.0362   6.9477  -4.1039   6.3660   21.648   10.037   20.558   9.5577 1.090025 13.85969     ? 
1 1 1    4    6   57 o   26.393   7.6420   1.6296   4.8490  ?   -5.9136   7.3590   7.4177   6.4462   21.054   9.9420   31.732   11.608 -10.67794 15.28399     ? 
1 1 1    4    6   58 o   46.807   9.4986   20.034   6.2135  ?    22.093   9.6198   18.561   8.1390   48.271   14.024   45.343   12.815 2.927319 18.99721     ? 
1 1 1    4    7    0 o  832.343   10.738  4653.73  119.795  360.000  4666.65  169.587  4640.87  169.244  833.498   15.181  831.188   15.192 -0.000000 0.000000  1.00 
1 1 1    4    7    1 o  569.304   6.4897  2176.71   49.047  261.200  2189.47   64.980  2159.80   74.772  571.265   8.4805  567.343   9.8258 3.921692 12.97941  0.95 
1 1 1    4    7    2 o  1296.98   13.896 11322.22  236.956   64.100 11390.94  306.686 11220.44  373.245  1302.15   17.559  1291.81   21.541 10.34131 27.79136  0.98 
1 1 1    4    7    3 o  708.506   7.8634  3368.90   74.727   68.400  3355.37  105.547  3382.51  105.812  707.079   11.129  709.933   11.112 -2.854553 15.72674  0.96 
1 1 1    4    7    4 o  435.371   6.5651  1286.21   36.085  195.800  1228.74   61.962  1315.71   44.389  427.888   10.796  442.854   7.4729 -14.96591 13.13014  0.89 
1 1 1    4    7    5 o  358.483   6.4568  870.942   30.363  169.100  818.352   47.439  907.434   39.517  349.203   10.128  367.764   8.0111 -18.56152 12.91356  0.93 
1 1 1    4    7    6 o  1024.90   11.410  7018.90  153.492  350.000  7242.94  245.371  6874.87  196.739  1038.08   17.623  1011.72   14.498 26.36017 22.81982  0.99 
1 1 1    4    7    7 o  410.256   6.7394  1135.53   36.315  281.100  1160.16   47.103  1099.43   57.022  415.803   8.4457  404.710   10.505 11.09302 13.47872  0.92 
1 1 1    4    7    8 o  471.241   5.9346  1493.89   37.128  107.300  1516.59   49.320  1464.19   56.403  475.407   7.7346  467.074   9.0030 8.332764 11.86920  0.96 
1 1 1    4    7    9 o  1171.25   9.8788  9220.34  155.195  149.200  9202.98  219.346  9237.75  219.613  1170.15   13.975  1172.36   13.966 -2.210083 19.75755  0.99 
1 1 1    4    7   10 o  512.533   6.1472  1754.23   41.819  323.700  1826.02   64.494  1702.15   54.931  521.500   9.2202  503.566   8.1328 17.93451 12.29448  0.92 
1 1 1    4    7   11 o  958.718   8.4433  6176.41  108.553  327.000  6344.17  155.064  6015.18  152.014  971.488   11.900  945.948   11.981 25.53986 16.88655  0.99 
1 1 1    4    7   12 o  326.053   5.6091  713.820   24.530  273.700  708.179   34.636  719.497   34.746  324.760   7.9514  327.346   7.9135 -2.586670 11.21824  0.88 
1 1 1    4    7   13 o  304.032   4.7879  620.534   19.525  135.000  626.174   27.673  614.944   27.551  305.408   6.7553  302.656   6.7869 2.752319 9.575822  0.98 
1 1 1    4    7   14 o  285.188   5.0896  544.482   19.270   78.200  557.384   29.587  534.977   25.395  288.090   7.6569  282.286   6.7072 5.804443 10.17914  0.94 
1 1 1    4    7   15 o  702.783   7.3492  3316.94   68.545  138.900  3348.48  105.061  3293.56   90.446  705.560   11.102  700.006   9.6331 5.553955 14.69831  0.98 
1 1 1    4    7   16 o  328.379   5.2949  726.136   23.063  324.300  737.293   30.560  711.373   35.152  331.356   6.8760  325.402   8.0539 5.954132 10.58983  0.95 
1 1 1    4    7   17 o  172.551   4.4560  199.892   10.313  311.800  197.502   14.580  202.284   14.589  171.518   6.3374  173.585   6.2659 -2.066254 8.912031  0.89 
1 1 1    4    7   18 o  673.929   6.6396  3051.98   60.017  185.400  3051.96   84.889  3051.99   84.866  673.927   9.3910  673.930   9.3885 -0.3234863E-02 13.27911  0.99 
1 1 1    4    7   19 o  334.715   4.9238  752.201   22.105  173.600  747.650   31.252  756.758   31.271  333.700   6.9823  335.729   6.9443 -2.028442 9.847698  0.90 
1 1 1    4    7   20 o  123.792   4.8751  102.407   8.0140  308.100  106.039   12.323   99.746   10.549  125.678   7.3104  121.906   6.4517 3.772621 9.750199  0.22 
1 1 1    4    7   21 o  321.704   5.6422  694.674   24.341   78.600  715.073   34.657  674.814   34.195  326.367   7.9170  317.041   8.0412 9.325592 11.28446  0.89 
1 1 1    4    7   22 o  981.742   9.9570  6483.35  131.110  151.100  6414.04  184.705  6553.74  186.139  976.449   14.103  987.034   14.060 -10.58575 19.91400  0.99 
1 1 1    4    7   23 f  244.845   6.0016  401.512   19.336   37.500  407.551   30.564  397.482   24.968  246.350   9.2497  243.339   7.6497 3.010696 12.00316  0.89 
1 1 1    4    7   24 o  196.984   5.7037  264.381   14.132  196.000  249.077   24.350  272.153   17.353  192.586   9.4264  201.383   6.4243 -8.796951 11.40743  0.90 
1 1 1    4    7   25 o  402.565   6.0637  1087.92   32.739   43.300  1105.87   46.555  1070.35   46.049  405.852   8.5522  399.278   8.5985 6.573975 12.12740  0.92 
1 1 1    4    7   26 o  315.344   4.9271  667.444   20.840   83.900  663.170   29.462  671.724   29.481  314.332   6.9880  316.355   6.9478 -2.022278 9.854133  0.93 
1 1 1    4    7   27 o  341.600   5.4269  783.812   24.588  340.400  780.990   37.655  785.910   32.466  341.035   8.2319  342.165   7.0740 -1.129425 10.85380  0.89 
1 1 1    4    7   28 o  220.579   5.0695  323.567   14.860  127.200  348.394   22.925  305.577   19.515  227.797   7.5031  213.361   6.8192 14.43610 10.13896  0.90 
1 1 1    4    7   29 o  410.196   5.7614  1132.67   31.357  331.900  1148.97   41.578  1111.18   47.753  413.668   7.4935  406.723   8.7534 6.945343 11.52281  0.97 
1 1 1    4    7   30 f  407.392   5.3089  1114.65   29.009  343.300  1115.06   41.083  1114.23   40.968  407.467   7.5171  407.316   7.4987 0.1510010 10.61777  0.95 
1 1 1    4    7   31 o  402.856   5.2969  1089.95   28.621   17.200  1103.97   40.602  1076.10   40.352  405.433   7.4662  400.279   7.5158 5.153839 10.59389  0.87 
1 1 1    4    7   32 o  139.329   4.8538  130.406   9.0690   54.900  127.548   12.833  133.257   12.818  137.802   6.9431  140.857   6.7845 -3.054962 9.707541  0.83 
1 1 1    4    7   33 o  291.304   4.9218  570.005   19.230  240.800  575.489   27.291  564.597   27.102  292.696   6.9514  289.912   6.9696 2.784393 9.843668  0.52 
1 1 1    4    7   34 o  196.357   4.7739  259.073   12.573   8.4000  259.039   17.845  259.106   17.717  196.343   6.7760  196.371   6.7264 -0.2824402E-01 9.547725  0.87 
1 1 1    4    7   35 o  210.498   5.0991  296.890   14.299   59.700  289.792   19.037  306.078   21.659  207.647   6.8351  213.350   7.5686 -5.702896 10.19816  0.84 
1 1 1    4    7   36 o  128.056   5.6942  110.432   9.7757  ?   109.156   13.995  111.647   13.661  127.325   8.1949  128.787   7.9082 -1.462494 11.38839     ? 
1 1 1    4    7   37 o  195.817   5.1584  257.083   13.411  ?   264.946   20.616  251.314   17.658  198.358   7.7486  193.276   6.8115 5.081558 10.31684     ? 
1 1 1    4    7   38 o  295.523   5.7543  588.893   22.807  ?   582.521   32.352  595.189   32.156  293.920   8.2063  297.126   8.0687 -3.205597 11.50854     ? 
1 1 1    4    7   39 o  150.073   4.8442  151.686   9.7495  ?   154.728   13.926  148.762   13.654  151.548   6.8508  148.598   6.8506 2.950455 9.688299     ? 
1 1 1    4    7   40 o  175.869   5.1829  207.777   12.102  ?   215.139   18.620  202.392   15.924  178.486   7.7777  173.251   6.8527 5.234497 10.36585     ? 
1 1 1    4    7   41 o  113.129   5.2046   86.823   7.8117  ?   102.798   11.158   71.464   10.941  123.446   6.7385  102.811   7.9337 20.63496 10.40919     ? 
1 1 1    4    7   42 o   71.241   6.5220   34.678   6.1561  ?    35.862   8.1813   33.132   9.3468   72.731   8.3865   69.751   9.9906 2.980492 13.04394     ? 
1 1 1    4    7   43 o   59.297   7.0174   24.535   5.4101  ?    21.530   7.7632   27.372   7.5437   55.158   10.880   63.435   8.8660 -8.276653 14.03471     ? 
1 1 1    4    7   44 o   56.448   6.9217   22.114   5.1349  ?    22.879   7.3257   21.376   7.1996   57.858   9.4397   55.038   10.126 2.820457 13.84345     ? 
1 1 1    4    7   45 o   83.782   5.6835   47.857   6.3840  ?    46.169   9.0198   49.552   9.0370   82.278   8.1731   85.286   7.8999 -3.007751 11.36694     ? 
1 1 1    4    7   46 o   95.414   5.4211   62.043   6.9335  ?    65.009   9.8700   59.154   9.7421   97.691   7.5325   93.136   7.7985 4.555122 10.84225     ? 
1 1 1    4    7   47 o   41.560   7.4320   11.714   5.1760  ?    21.784   6.9939  -0.4794   7.6963   56.265   9.2674   26.856   11.621 29.40929 14.86409     ? 
1 1 1    4    7   48 o   28.438   8.0432   2.2034   4.8789  ?   -1.9071   6.9086   6.2932   6.8912   24.171   10.717   32.706   11.997 -8.535046 16.08642     ? 
1 1 1    4    7   49 o   71.443   7.3003   35.832   6.9943  ?    35.866   9.9902   35.799   9.7955   71.446   10.425   71.441   10.222 0.4478455E-02 14.60054     ? 
1 1 1    4    7   50 f   46.300   8.6660   14.306   5.5613  ?    24.379   9.1965   8.4986   6.9828   57.224   12.344   35.376   12.166 21.84836 17.33196     ? 
1 1 1    4    7   51 o   75.491   6.5293   40.445   6.5543  ?    37.132   9.6380   43.295   8.9398   72.305   9.9379   78.677   8.4713 -6.372482 13.05852     ? 
1 1 1    4    7   52 o   37.830   8.6054   10.314   5.1276  ?    6.6996   7.4898   13.503   7.0345   33.230   12.447   42.430   11.886 -9.199753 17.21077     ? 
1 1 1    4    7   53 o   54.303   8.7245   23.236   6.3574  ?    27.900   8.4030   16.992   9.7221   62.220   10.069   46.386   14.251 15.83426 17.44894     ? 
1 1 1    4    7   54 f   15.681   5.5391 -16.9110   4.7685  ?  -20.9043   7.4471 -14.1358   6.2081   15.793   7.9345   15.569   7.7311 0.2235794 11.07819     ? 
1 1 1    4    7   55 o  107.525   5.9686   82.745   8.5673  ?    91.715   12.900   75.665   11.459  112.601   8.5412  102.450   8.3393 10.15129 11.93718     ? 
1 1 1    4    7   56 o   23.766   7.4817  -0.7092   4.8482  ?   -2.5803   7.1092   0.9176   6.6288   22.760   10.406   24.772   10.752 -2.011478 14.96344     ? 
1 1 1    4    7   57 o   28.515   7.8454   2.1834   4.9397  ?    11.228   7.3515  -5.2609   6.6697   36.873   12.486   20.158   9.5023 16.71530 15.69086     ? 
1 1 1    4    8    0 o  412.824   9.0597  1153.96   47.169  360.000  1125.64   81.182  1168.39   57.955  408.721   14.853  416.927   10.378 -0.000000 0.000000  0.87 
1 1 1    4    8    1 o  1058.06   14.817  7490.80  181.794  162.500  7613.03  365.782  7450.70  209.500  1062.94   25.656  1053.19   14.830 9.740723 29.63405  0.99 
1 1 1    4    8    2 o  495.867   9.6682  1640.70   60.582  154.200  1682.81  105.720  1620.11   73.923  500.462   15.749  491.272   11.218 9.189453 19.33632  0.97 
1 1 1    4    8    3 o  425.871   8.5902  1217.02   49.069  302.600   0.0000   0.0000  1217.02   49.069  ?   ?   425.871   8.5902      ?      ?  0.93 
1 1 1    4    8    4 o  1407.67   16.326 13318.60  308.243  329.800   0.0000   0.0000 13318.60  308.243  ?   ?   1407.67   16.326      ?      ?  0.99 
1 1 1    4    8    5 o  453.638   5.8245  1378.61   35.078   90.500  1397.14   53.746  1364.86   46.297  456.270   8.7821  451.007   7.6533 5.262970 11.64899  0.97 
1 1 1    4    8    6 o  254.179   4.9256  432.185   16.640  272.900  442.964   25.442  424.127   21.997  256.932   7.3825  251.425   6.5226 5.507217 9.851169  0.99 
1 1 1    4    8    7 o  285.470   5.0424  546.037   19.125  163.500  552.747   29.203  541.000   25.306  286.991   7.5864  283.948   6.6445 3.043579 10.08477  0.86 
1 1 1    4    8    8 o  236.562   4.9552  378.523   15.521  345.200  396.856   20.673  354.838   23.498  243.193   6.3376  229.930   7.6191 13.26248 9.910387  0.42 
1 1 1    4    8    9 o  191.412   4.4213  245.872   11.351  135.100  248.731   16.064  243.022   16.041  192.524   6.2207  190.300   6.2845 2.223526 8.842602  0.81 
1 1 1    4    8   10 o  509.117   6.1661  1744.21   41.667   53.700  1715.79   63.418  1765.80   55.271  505.407   9.3551  512.826   8.0352 -7.418976 12.33222  0.92 
1 1 1    4    8   11 o  889.988   7.9805  5325.83   95.264  260.900  5276.81  134.312  5375.45  135.139  885.864   11.304  894.113   11.268 -8.249084 15.96105  0.98 
1 1 1    4    8   12 o  802.592   9.1099  4338.48   92.534  230.400  4342.39  113.472  4330.71  159.878  803.641   10.527  801.542   14.871 2.099426 18.21976  0.96 
1 1 1    4    8   13 o  625.054   6.8632  2627.97   56.930  144.200  2612.34   86.938  2639.71   75.328  623.322   10.398  626.785   8.9601 -3.462769 13.72632  0.91 
1 1 1    4    8   14 o  507.999   6.1513  1729.46   41.471  146.700  1764.02   63.720  1704.06   54.622  512.326   9.2726  503.671   8.0853 8.654907 12.30263  0.91 
1 1 1    4    8   15 o  104.634   5.4220   73.657   7.1630  135.200   73.208   12.425   73.880   8.7664  104.367   8.8756  104.902   6.2304 -0.5353546 10.84408  0.37 
1 1 1    4    8   16 o  223.773   4.9466  334.230   14.708  182.300  322.332   19.364  350.455   22.612  219.110   6.5887  228.436   7.3800 -9.326294 9.893174  0.88 
1 1 1    4    8   17 o  400.205   5.6232  1075.68   29.870   55.700  1075.79   39.496  1075.53   45.655  400.270   7.3566  400.140   8.5066 0.1298218 11.24641  0.99 
1 1 1    4    8   18 o  609.105   6.7630  2492.98   54.705  329.700  2490.18   72.429  2496.71   83.470  608.796   8.8699  609.413   10.212 -0.6171265 13.52600  0.97 
1 1 1    4    8   19 o  233.820   4.6114  366.966   14.460  122.400  376.203   20.514  357.844   20.385  236.747   6.4601  230.894   6.5822 5.852341 9.222719  0.91 
1 1 1    4    8   20 o  406.547   5.6503  1111.98   30.500   83.700  1126.82   40.509  1092.55   46.343  409.717   7.3713  403.376   8.5654 6.341217 11.30053  0.98 
1 1 1    4    8   21 o  407.215   5.6503  1112.74   30.568  112.900  1109.93   40.504  1116.47   46.590  406.644   7.4261  407.785   8.5180 -1.141083 11.30059  0.97 
1 1 1    4    8   22 o  432.362   5.8088  1249.64   33.357  319.300  1218.20   43.945  1292.38   51.241  426.001   7.6908  438.722   8.7076 -12.72076 11.61768  0.98 
1 1 1    4    8   23 o  322.300   6.3053  696.940   26.709  195.100  700.329   42.270  694.688   34.459  322.913   9.7595  321.688   7.9862 1.225250 12.61057  0.95 
1 1 1    4    8   24 o  376.038   5.5360  946.122   27.625  141.900  969.815   42.506  928.796   36.349  380.077   8.3378  371.998   7.2849 8.079041 11.07199  0.95 
1 1 1    4    8   25 o  1087.15   10.119  7973.53  146.143  252.100  8114.64  194.702  7791.45  221.176  1098.45   13.215  1075.84   15.327 22.61414 20.23757  0.99 
1 1 1    4    8   26 o  743.370   7.1126  3712.75   70.917   92.700  3684.86  100.112  3740.84  100.472  740.565   10.079  746.175   10.039 -5.609436 14.22512  0.99 
1 1 1    4    8   27 o  336.823   5.0065  761.588   22.618  207.000  762.815   32.049  760.371   31.925  337.093   7.0882  336.553   7.0722 0.5397949 10.01291  0.89 
1 1 1    4    8   28 o  196.904   5.0591  260.267   13.202   89.200  260.417   20.301  260.158   17.379  196.937   7.6853  196.871   6.5814 0.6640625E-01 10.11817  0.85 
1 1 1    4    8   29 o  194.455   5.0846  252.425   13.153  319.400  243.076   17.383  264.949   20.119  190.279   6.8108  198.631   7.5514 -8.352158 10.16912  0.78 
1 1 1    4    8   30 o  350.303   5.5098  824.030   25.608  125.900  822.573   33.808  825.992   39.224  349.980   7.2019  350.625   8.3404 -0.6450500 11.01955  0.96 
1 1 1    4    8   31 o  364.275   5.1527  891.221   25.174  214.900  906.726   35.719  875.918   35.485  367.426   7.2477  361.124   7.3260 6.301880 10.30533  0.95 
1 1 1    4    8   32 o  247.288   4.8059  410.759   15.940  354.000  408.933   22.578  412.572   22.507  246.738   6.8223  247.837   6.7707 -1.098389 9.611824  0.84 
1 1 1    4    8   33 o  236.207   5.9720  377.204   18.679   20.400  361.562   28.470  389.029   24.752  231.829   9.1557  240.585   7.6703 -8.756027 11.94407  0.91 
1 1 1    4    8   34 o  195.478   5.1517  257.274   13.389   14.100  260.033   17.849  253.725   20.247  196.710   6.7651  194.246   7.7713 2.463470 10.30338  0.92 
1 1 1    4    8   35 o  485.164   6.1321  1580.67   39.530  ?   1555.40   52.243  1614.51   60.461  480.760   8.1016  489.567   9.2074 -8.806030 12.26430     ? 
1 1 1    4    8   36 o  157.398   6.0999  163.512   12.687  ?   186.635   20.156  148.340   16.327  166.389   9.0312  148.407   8.2019 17.98175 12.19977     ? 
1 1 1    4    8   37 o  270.822   5.2688  494.256   18.939  ?   491.077   28.898  496.649   25.075  269.978   7.9803  271.665   6.8815 -1.687256 10.53754     ? 
1 1 1    4    8   38 o  268.119   5.6737  484.957   20.403  ?   484.724   29.016  485.186   28.695  268.047   8.0705  268.192   7.9769 -0.1458740 11.34739     ? 
1 1 1    4    8   39 f  127.587   4.9784  109.652   8.5164  ?   112.584   12.246  106.906   11.851  129.235   7.0648  125.938   7.0160 3.296791 9.956700     ? 
1 1 1    4    8   40 f  100.534   5.5977   68.873   7.4133  ?    65.024   11.444   71.657   9.7313   98.013   8.7047  103.055   7.0401 -5.041855 11.19531     ? 
1 1 1    4    8   41 o  163.217   4.8544  179.931   10.621  ?   173.855   15.078  185.916   14.964  160.458   7.0056  165.975   6.7218 -5.517487 9.708817     ? 
1 1 1    4    8   42 o   70.316   6.5816   33.381   6.1614  ?    31.719   8.1512   35.595   9.4110   68.333   8.8934   72.299   9.7045 -3.966385 13.16324     ? 
1 1 1    4    8   43 o  155.950   4.8919  164.612   10.218  ?   176.513   14.605  153.199   14.302  161.507   6.7418  150.392   7.0902 11.11490 9.783748     ? 
1 1 1    4    8   44 o   34.010   8.1543   7.4381   4.4267  ?    8.2420   6.5157   6.7488   6.0328   35.318   11.755   32.701   11.305 2.616753 16.30851     ? 
1 1 1    4    8   45 o   51.849   7.5701   19.189   5.0811  ?    19.373   7.4444   19.029   6.9524   52.014   11.014   51.685   10.389 0.3281860 15.14027     ? 
1 1 1    4    8   46 o   38.082   7.8697   10.032   4.5996  ?    4.5913   6.6124   15.133   6.4023   30.317   11.617   45.847   10.620 -15.53062 15.73948     ? 
1 1 1    4    8   47 o  139.141   5.5444  134.120   10.175  ?   146.514   13.650  118.620   15.265  146.753   6.9346  131.529   8.6529 15.22507 11.08881     ? 
1 1 1    4    8   48 o   43.498   8.5150   13.279   5.3969  ?    7.5493   7.3455   20.000   7.9558   34.680   12.433   52.317   11.638 -17.63692 17.03005     ? 
1 1 1    4    8   49 o   57.150   8.5403   24.121   6.4889  ?    31.363   9.1523   16.801   9.2012   66.860   10.206   47.440   13.696 19.41960 17.08061     ? 
1 1 1    4    8   50 o   55.865   8.2196   21.243   6.0283  ?    33.558   9.8639   13.901   7.6161   68.614   10.718   43.116   12.465 25.49781 16.43920     ? 
1 1 1    4    8   51 o  117.682   5.4304   95.911   8.5587  ?   103.568   12.393   88.928   11.834  122.225   7.5592  113.139   7.7983 9.086113 10.86075     ? 
1 1 1    4    8   52 o   45.649   9.0350   16.176   5.7910  ?    13.640   8.8285   18.092   7.6722   42.448   13.656   48.849   11.834 -6.401291 18.06994     ? 
1 1 1    4    8   53 o   42.723   8.6628   13.647   5.9747  ?    22.454   8.2221   3.7930   8.6971   54.351   11.630   31.096   12.842 23.25554 17.32563     ? 
1 1 1    4    8   54 o   35.523   9.0223   8.7465   5.3517  ?    10.812   8.6755   7.4779   6.7997   38.092   13.527   32.955   11.943 5.137054 18.04464     ? 
1 1 1    4    8   55 o   22.106   7.2060  -3.2595   4.7903  ?   -4.8288   8.0650  -2.4041   5.9544   23.127   10.754   21.085   9.5949 2.042307 14.41205     ? 
1 1 1    4    8   56 o   46.585   8.8925   18.346   5.7371  ?    15.800   8.3442   20.629   7.9010   43.001   13.201   50.169   11.918 -7.168369 17.78493     ? 
1 1 1    4    8   57 o   23.291   7.4363  -0.9813   4.9020  ?   -0.3214   7.3896  -1.5000   6.5510   24.343   10.919   22.238   10.098 2.105606 14.87251     ? 
1 1 1    4    9    0 o   47.056   9.8988   17.118   5.1545   0.0000   14.902   6.2151   21.999   9.2256   42.522   12.537   51.591   15.323 -0.000000 0.000000  0.04 
1 1 1    4    9    1 o  337.797   5.7334  761.153   23.528  305.100  754.936   27.829  776.732   44.053  335.443   6.1852  340.151   9.6556 -4.707764 11.46682  0.97 
1 1 1    4    9    2 o  561.046   7.3238  2124.63   52.001   84.100  2147.51   63.918  2079.83   89.431  565.651   8.4246  556.442   11.982 9.208923 14.64760  0.96 
1 1 1    4    9    3 o  239.528   4.8959  384.019   15.577  281.900  378.182   20.570  391.867   23.851  237.408   6.4596  241.648   7.3588 -4.239532 9.791765  0.94 
1 1 1    4    9    4 o  252.082   4.9553  427.227   16.562  241.800  421.071   25.324  431.828   21.894  250.480   7.5376  253.684   6.4345 -3.204163 9.910514  0.82 
1 1 1    4    9    5 o  294.705   5.1139  584.347   19.982   83.500  572.963   30.514  592.895   26.441  292.169   7.7864  297.241   6.6319 -5.072510 10.22790  0.54 
1 1 1    4    9    6 f  361.588   5.4297  882.032   26.018  307.600  847.338   39.572  908.451   34.531  355.265   8.3044  367.910   6.9975 -12.64441 10.85948  0.94 
1 1 1    4    9    7 o  211.879   4.8398  301.050   13.607  319.600  303.081   20.857  299.545   17.953  212.488   7.3181  211.269   6.3356 1.219238 9.679601  0.93 
1 1 1    4    9    8 o  305.107   5.1528  626.747   20.863  326.500  638.014   27.701  611.980   31.713  308.309   6.6986  301.906   7.8315 6.402130 10.30552  0.92 
1 1 1    4    9    9 o  740.479   7.0498  3682.00   69.984  314.700  3847.48  100.403  3525.63   97.602  756.660   9.8929  724.298   10.046 32.36188 14.09968  0.98 
1 1 1    4    9   10 o  552.978   6.3992  2053.10   46.975  349.300  2064.92   71.862  2044.28   62.072  554.295   9.6658  551.662   8.3888 2.632690 12.79840  0.97 
1 1 1    4    9   11 o  400.347   5.5646  1071.68   29.584  153.100  1109.56   45.481  1043.90   38.950  406.415   8.3433  394.279   7.3652 12.13547 11.12911  0.94 
1 1 1    4    9   12 o  247.427   5.3108  411.131   17.625  108.200  407.834   24.925  414.427   24.925  246.434   7.5408  248.420   7.4803 -1.986710 10.62162  0.95 
1 1 1    4    9   13 o  488.857   6.7866  1586.71   42.005   53.400  1666.26   73.415  1547.99   51.217  497.671   10.998  480.043   7.9545 17.62781 13.57323  0.94 
1 1 1    4    9   14 o  280.441   4.7402  528.074   17.828  291.500  540.690   25.314  515.658   25.112  283.767   6.6508  277.115   6.7561 6.652008 9.480416  0.87 
1 1 1    4    9   15 o  727.791   7.5136  3552.91   72.553  177.700  3623.13  111.576  3501.47   95.501  733.869   11.335  721.714   9.8655 12.15460 15.02711  0.99 
1 1 1    4    9   16 o  236.118   4.5945  374.279   14.549   94.100  366.371   20.557  382.216   20.593  233.617   6.5603  238.619   6.4342 -5.002640 9.188940  0.86 
1 1 1    4    9   17 o  499.984   6.1361  1681.43   40.719  139.000  1693.62   53.935  1665.27   62.096  502.158   8.0076  497.810   9.2998 4.347870 12.27225  0.99 
1 1 1    4    9   18 o  102.730   4.5358   70.835   6.2497  212.700   70.376   8.8568   71.291   8.8202  102.398   6.4486  103.062   6.3805 -0.6639938 9.071671  0.95 
1 1 1    4    9   19 o  169.379   4.8324  192.885   10.875  236.300  195.060   14.466  190.059   16.491  170.488   6.3261  168.270   7.3067 2.218491 9.664741  0.70 
1 1 1    4    9   20 o  308.651   5.2139  638.835   21.384  158.700  635.094   28.332  643.788   32.598  307.619   6.8665  309.682   7.8479 -2.063416 10.42779  0.95 
1 1 1    4    9   21 f  566.955   7.4257  2171.29   53.302   61.200  2195.90   65.555  2123.27   91.562  571.887   8.5461  562.022   12.146 9.865479 14.85138  0.96 
1 1 1    4    9   22 o  834.555   8.8296  4682.20   98.837  312.300  4684.67  139.734  4679.73  139.820  834.777   12.480  834.334   12.494 0.4424438 17.65923  0.98 
1 1 1    4    9   23 o  383.844   5.5801  991.095   28.418  351.000  974.602   43.315  1003.56   37.655  381.007   8.4758  386.681   7.2602 -5.674286 11.16019  0.80 
1 1 1    4    9   24 o  717.852   7.4981  3461.74   71.435  144.900  3463.80  109.251  3460.20   94.414  717.948   11.345  717.756   9.8070 0.1919556 14.99629  0.99 
1 1 1    4    9   25 o  735.741   8.5701  3604.78   79.740   91.100  3536.85   97.237  3744.25  139.337  725.567   9.9915  745.916   13.927 -20.34882 17.14016  0.97 
1 1 1    4    9   26 o  456.174   5.5158  1397.20   33.749  307.900  1406.05   47.834  1388.43   47.622  457.613   7.7932  454.736   7.8077 2.876740 11.03151  0.97 
1 1 1    4    9   27 o  163.109   4.6483  178.603   10.167  101.300  175.032   14.399  182.154   14.359  161.481   6.6480  164.736   6.4985 -3.255585 9.296546  0.75 
1 1 1    4    9   28 o  393.794   5.6619  1038.17   29.596  161.900  1063.84   45.485  1019.33   38.974  397.965   8.5212  389.624   7.4578 8.340332 11.32384  0.92 
1 1 1    4    9   29 o  222.515   4.7502  332.488   14.175  150.100  326.285   20.062  338.672   20.031  220.439   6.7853  224.590   6.6496 -4.150574 9.500382  0.77 
1 1 1    4    9   30 o  427.594   5.8460  1225.76   33.176  291.700  1210.61   43.727  1246.30   50.927  424.541   7.6790  430.646   8.8167 -6.105499 11.69192  0.94 
1 1 1    4    9   31 o  259.045   4.8297  450.729   16.781  270.300  452.338   23.750  449.125   23.714  259.507   6.8233  258.583   6.8373 0.9239197 9.659480  0.76 
1 1 1    4    9   32 o  287.651   4.9080  555.864   18.934  119.300  546.017   26.752  565.747   26.802  285.095   6.9960  290.208   6.8855 -5.112732 9.815986  0.86 
1 1 1    4    9   33 o  316.015   4.9962  671.148   21.176  149.000  680.145   30.067  662.292   29.830  318.118   7.0465  313.912   7.0847 4.206421 9.992327  0.89 
1 1 1    4    9   34 o   44.019   7.8604   13.779   4.7727  ?    17.931   6.5479   9.0729   6.9712   50.716   9.9812   37.323   12.146 13.39301 15.72087     ? 
1 1 1    4    9   35 o   27.493   7.4053   0.8622   4.1025  ?    8.0607   6.5957  -3.6800   5.2394   35.512   11.827   19.475   8.9150 16.03733 14.81053     ? 
1 1 1    4    9   36 o  293.918   6.2869  573.638   24.370  ?   629.562   38.817  537.252   31.310  305.456   9.4744  282.380   8.2666 23.07605 12.57385     ? 
1 1 1    4    9   37 o  165.731   5.1993  184.662   11.470  ?   182.219   15.260  187.833   17.389  164.516   6.9155  166.946   7.7656 -2.430878 10.39854     ? 
1 1 1    4    9   38 o  156.955   5.2467  165.618   10.906  ?   169.057   16.890  163.158   14.283  158.286   7.9554  155.624   6.8426 2.662796 10.49333     ? 
1 1 1    4    9   39 o   70.459   5.9378   33.544   5.5894  ?    37.692   8.0430   29.670   7.7732   74.694   8.0280   66.224   8.7510 8.469810 11.87560     ? 
1 1 1    4    9   40 o  101.616   5.5597   68.875   7.5083  ?    76.532   11.613   63.376   9.8418  106.376   8.1394   96.856   7.5757 9.519684 11.11946     ? 
1 1 1    4    9   41 o   92.937   5.3928   58.549   6.7091  ?    55.991   9.6524   60.940   9.3319   90.938   7.9134   94.936   7.3285 -3.997765 10.78557     ? 
1 1 1    4    9   42 o   92.043   6.0563   58.799   7.2944  ?    65.298   9.6855   50.281   11.088   98.203   7.3532   85.883   9.6253 12.31969 12.11262     ? 
1 1 1    4    9   43 f  101.327   5.2972   69.653   7.1972  ?    70.498   10.330   68.856   10.033  101.913   7.5571  100.741   7.4251 1.172569 10.59447     ? 
1 1 1    4    9   44 o  135.020   7.0142  125.239   12.702  ?   127.373   18.066  123.154   17.862  136.166   9.8919  133.874   9.9472 2.292007 14.02842     ? 
1 1 1    4    9   45 o   87.468   5.7300   52.375   6.6748  ?    59.983   9.5042   44.971   9.3763   93.856   7.5497   81.081   8.6216 12.77553 11.45994     ? 
1 1 1    4    9   46 o   90.748   6.0381   57.116   7.2576  ?    62.387   9.8461   50.845   10.739   95.577   7.6805   85.920   9.3189 9.657280 12.07611     ? 
1 1 1    4    9   47 o   46.735   9.4938   16.140   6.0729  ?    13.929   10.831   17.153   7.3341   44.850   15.156   48.619   11.438 -3.768463 18.98769     ? 
1 1 1    4    9   48 o  127.560   6.9380  114.774   11.397  ?   109.149   18.656  118.124   14.396  124.280   11.192  130.841   8.2033 -6.561066 13.87603     ? 
1 1 1    4    9   49 o  120.771   6.3625  101.456   10.289  ?   109.661   14.747   93.675   14.362  125.645   8.7504  115.897   9.2387 9.748108 12.72491     ? 
1 1 1    4    9   50 o   79.353   6.9162   44.730   7.1716  ?    43.981   11.427   45.217   9.2118   78.302   10.880   80.405   8.5416 -2.102585 13.83237     ? 
1 1 1    4    9   51 o   84.400   6.2020   49.691   6.9502  ?    59.802   10.171   40.833   9.5197   92.656   8.1839   76.144   9.3210 16.51220 12.40393     ? 
1 1 1    4    9   52 o   20.546   6.7099  -4.1684   4.3459  ?   -5.4801   6.2400  -2.9329   6.0562   19.845   9.3030   21.247   9.6717 -1.402266 13.41972     ? 
1 1 1    4    9   53 o   74.165   10.530   49.326   9.5242  ?    59.165   11.606   29.038   16.666   90.867   9.5228   57.463   18.783 33.40310 21.05951     ? 
1 1 1    4    9   54 o   21.820   7.0120  -2.3350   4.4095  ?   -2.2989   6.8721  -2.3603   5.7491   22.870   10.369   20.770   9.4425 2.100407 14.02405     ? 
1 1 1    4    9   55 o   18.100   6.1339  -8.6935   4.2631  ?   -2.8071   6.3997 -13.3891   5.7159   21.530   9.8546   14.670   7.3066 6.859426 12.26785     ? 
1 1 1    4    9   56 o   40.476   8.9432   13.669   5.3869  ?    14.556   7.8084   12.863   7.4411   41.593   12.770   39.359   12.524 2.234467 17.88635     ? 
1 1 1    4    9   57 o   38.330   8.8682   13.172   5.7089  ?    6.9012   8.5667   18.181   7.6568   31.223   12.803   45.436   12.274 -14.21329 17.73631     ? 
1 1 1    4   10    0 o  247.653   7.9013  410.649   24.782   0.0000  403.077   30.433  425.556   42.697  244.542   9.3088  250.765   12.770 0.000000 0.000000  0.84 
1 1 1    4   10    1 o  477.814   8.6087  1544.19   41.081  141.200  1548.86   45.032  1520.98  100.304  480.378   6.9889  475.250   15.735 5.127075 17.21739  0.97 
1 1 1    4   10    2 o  364.116   7.8834  923.111   26.712   3.6000  936.181   28.912  846.913   69.809  373.517   5.7709  354.716   14.673 18.80099 15.76676  0.95 
1 1 1    4   10    3 o   58.534   5.1814   21.491   3.6913  326.500   19.646   4.3044   26.619   7.1761   54.107   5.9311   62.961   8.4975 -8.854507 10.36271  0.61 
1 1 1    4   10    4 o  299.704   4.7348  602.900   19.032   14.200  595.198   26.888  610.634   26.944  297.785   6.7318  301.624   6.6599 -3.839386 9.469512  0.90 
1 1 1    4   10    5 o  403.216   5.1624  1091.50   27.919  245.400  1078.82   39.429  1104.25   39.538  400.865   7.3331  405.566   7.2682 -4.700775 10.32482  0.80 
1 1 1    4   10    6 o  544.125   5.8725  1988.45   42.860   2.8000  1986.95   60.620  1989.95   60.605  543.920   8.3091  544.331   8.3009 -0.4113159 11.74505  0.97 
1 1 1    4   10    7 o  365.390   5.0034  896.385   24.522   71.000  896.409   34.694  896.361   34.664  365.395   7.0789  365.386   7.0729 0.9582520E-02 10.00682  0.90 
1 1 1    4   10    8 o  300.071   4.7537  604.500   19.131  284.000  615.453   27.129  593.664   26.983  302.777   6.6801  297.365   6.7651 5.411926 9.507398  0.94 
1 1 1    4   10    9 o  893.013   9.2433  5369.84  110.715  207.400  5342.60  156.371  5397.23  156.779  890.738   13.088  895.289   13.056 -4.551331 18.48656  0.98 
1 1 1    4   10   10 o   51.576   5.0589   18.295   3.3345  160.600   22.978   4.7652   13.802   4.6678   58.508   6.0721   44.644   8.0933 13.86440 10.11790  0.56 
1 1 1    4   10   11 o  565.770   6.4953  2154.75   48.784  154.200  2175.75   64.697  2127.08   74.270  569.060   8.4762  562.479   9.8443 6.580994 12.99059  0.94 
1 1 1    4   10   12 o  449.512   5.8480  1358.65   34.899  266.100  1364.51   46.227  1350.88   53.218  450.703   7.6469  448.321   8.8501 2.381012 11.69609  0.97 
1 1 1    4   10   13 o  217.822   4.5302  318.529   13.235  303.100  321.603   18.758  315.482   18.677  218.868   6.3896  216.775   6.4237 2.093872 9.060396  0.78 
1 1 1    4   10   14 o  728.992   7.5242  3566.03   72.780  100.400  3621.26  111.796  3525.41   95.881  733.751   11.359  724.233   9.8703 9.517761 15.04847  0.98 
1 1 1    4   10   15 o  557.049   6.4567  2084.91   47.730  144.400  2085.97   73.021  2084.11   63.068  557.096   9.7722  557.003   8.4416 0.9277344E-01 12.91348  0.93 
1 1 1    4   10   16 o  263.038   4.6729  464.463   16.486   10.100  462.432   23.321  466.492   23.310  262.463   6.6245  263.614   6.5924 -1.150970 9.345787  0.92 
1 1 1    4   10   17 o  796.727   7.9819  4256.32   84.384  322.400  4195.82  111.107  4338.78  129.716  790.180   10.483  803.273   12.039 -13.09290 15.96383  0.98 
1 1 1    4   10   18 o  212.109   4.5864  301.948   13.047  230.100  296.827   18.439  307.082   18.463  210.307   6.5368  213.911   6.4350 -3.604385 9.172713  0.90 
1 1 1    4   10   19 o  483.980   6.4642  1572.72   41.959  145.500  1605.48   59.692  1540.73   58.991  488.963   9.1016  478.997   9.1819 9.965637 12.92849  0.88 
1 1 1    4   10   20 o  316.794   5.2803  675.264   22.193  148.300  662.279   33.809  685.096   29.418  314.090   8.0251  319.498   6.8646 -5.408173 10.56057  0.55 
1 1 1    4   10   21 o  640.641   9.1232  2758.73   78.374  274.800  2849.01  111.802  2671.51  109.898  650.955   12.805  630.327   12.999 20.62811 18.24641  0.98 
1 1 1    4   10   22 o  668.650   7.1762  3009.72   63.708  169.500  2954.52   96.787  3051.93   84.627  663.150   10.881  674.149   9.3589 -10.99866 14.35246  0.98 
1 1 1    4   10   23 o  511.047   7.0691  1753.06   45.635  110.500  1757.78   79.253  1750.72   55.817  511.428   11.553  510.665   8.1490 0.7629089 14.13814  0.96 
1 1 1    4   10   24 o  475.860   6.0392  1520.68   38.139   40.700  1519.85   58.322  1521.31   50.412  475.701   9.1406  476.018   7.8955 -0.3174133 12.07849  0.98 
1 1 1    4   10   25 f  363.235   5.5004  884.748   26.534   94.400  877.917   35.077  893.885   40.568  361.627   7.2316  364.843   8.2899 -3.216156 11.00079  0.91 
1 1 1    4   10   26 o  333.958   5.0251  748.705   22.509  301.000  748.777   31.857  748.633   31.808  333.974   7.1115  333.942   7.1015 0.3182983E-01 10.05010  0.89 
1 1 1    4   10   27 o  184.262   5.0985  228.916   12.466   9.9000  235.041   16.592  220.976   18.890  187.121   6.6107  181.404   7.7637 5.717270 10.19692  0.22 
1 1 1    4   10   28 f  360.476   5.5315  872.833   26.455  282.400  872.788   40.503  872.867   34.937  360.426   8.3781  360.525   7.2249 -0.9942627E-01 11.06304  0.84 
1 1 1    4   10   29 o  227.899   4.8156  348.747   14.720   29.300  346.185   20.835  351.301   20.799  227.062   6.8411  228.736   6.7794 -1.674011 9.631257  0.88 
1 1 1    4   10   30 o  200.064   5.1444  267.067   13.663  295.900  256.889   17.932  281.155   21.098  195.570   6.8359  204.558   7.6895 -8.987854 10.28876  0.89 
1 1 1    4   10   31 o  264.533   4.8365  470.052   17.160  310.100  467.470   24.300  472.621   24.236  263.806   6.8676  265.259   6.8119 -1.452881 9.672917  0.93 
1 1 1    4   10   32 f  168.145   4.8071  190.008   10.839  357.300  187.935   15.449  192.018   15.210  167.238   6.8873  169.053   6.7080 -1.815338 9.614176  0.83 
1 1 1    4   10   33 o  108.834   5.4232   79.812   7.8611  317.300   81.113   10.560   78.196   11.773  109.848   7.1670  107.819   8.1411 2.029121 10.84639  0.87 
1 1 1    4   10   34 o  520.404   5.8774  1823.31   41.025  ?   1816.72   57.998  1829.90   58.038  519.460   8.3241  521.347   8.2997 -1.886963 11.75481     ? 
1 1 1    4   10   35 o  205.420   5.8436  285.936   15.184  ?   279.167   26.111  289.395   18.665  203.417   9.5700  207.424   6.7087 -4.007416 11.68729     ? 
1 1 1    4   10   36 o   47.851   8.3405   16.003   5.3175  ?    14.193   7.2295   18.137   7.8488   44.960   11.829   50.742   11.762 -5.782001 16.68103     ? 
1 1 1    4   10   37 o  164.411   5.2603  182.858   11.479  ?   186.939   15.271  177.558   17.404  166.593   6.8342  162.229   7.9984 4.363983 10.52053     ? 
1 1 1    4   10   38 o  179.222   5.2005  216.741   12.345  ?   215.965   19.001  217.309   16.239  178.863   7.9203  179.581   6.7418 -0.7172546 10.40108     ? 
1 1 1    4   10   39 o   44.951   7.6351   14.218   4.5439  ?    15.671   6.6568   12.951   6.2177   47.086   10.774   42.815   10.822 4.270588 15.27019     ? 
1 1 1    4   10   40 o  138.943   5.3503  131.378   9.7976  ?   125.618   15.159  135.510   12.840  136.197   8.2982  141.689   6.7561 -5.492416 10.70068     ? 
1 1 1    4   10   41 o  174.870   5.2725  207.261   12.175  ?   205.139   18.901  208.767   15.918  173.961   8.1005  175.779   6.7513 -1.817596 10.54503     ? 
1 1 1    4   10   42 o   52.180   7.7069   20.576   5.9858  ?    2.5120   8.8049   36.098   8.1620   31.496   12.955   72.863   8.3515 -41.36653 15.41378     ? 
1 1 1    4   10   43 o  165.628   5.3409  187.600   11.668  ?   179.024   17.989  193.829   15.331  162.127   8.2721  169.129   6.7581 -7.002502 10.68175     ? 
1 1 1    4   10   44 o   25.045   7.2984   1.0534   4.0185  ?    3.3440   5.8932  -0.9373   5.4939   27.802   10.881   22.288   9.7299 5.514004 14.59685     ? 
1 1 1    4   10   45 o   69.353   6.1674   33.122   5.7011  ?    28.915   8.0570   37.341   8.0680   64.825   9.2662   73.881   8.1416 -9.055641 12.33484     ? 
1 1 1    4   10   46 o   79.874   6.5543   45.121   6.8081  ?    53.923   9.2687   34.808   10.033   88.872   7.7755   70.877   10.553 17.99483 13.10856     ? 
1 1 1    4   10   47 o   20.482   6.5985  -3.3029   4.0079  ?   -5.5165   6.1964  -1.7108   5.2552   20.047   9.3563   20.917   9.3070 -0.8699856 13.19697     ? 
1 1 1    4   10   48 o   38.815   8.9646   10.224   5.3958  ?    13.687   8.2125   7.5929   7.1575   43.196   13.063   34.433   12.280 8.762581 17.92912     ? 
1 1 1    4   10   49 o   89.769   6.4649   56.822   7.6670  ?    59.026   10.144   53.885   11.709   92.184   8.2039   87.353   9.9938 4.830971 12.92982     ? 
1 1 1    4   10   50 o   40.830   8.4726   12.879   5.7019  ?    1.7195   9.4642   19.238   7.1440   30.669   13.072   50.991   10.782 -20.32176 16.94526     ? 
1 1 1    4   10   51 o  103.501   5.6005   74.680   7.7704  ?    71.855   10.987   77.507   10.991  101.466   8.0727  105.536   7.7648 -4.069489 11.20093     ? 
1 1 1    4   10   52 o   56.440   8.0191   23.638   5.9527  ?    31.776   8.7762   16.705   8.1010   66.489   9.8408   46.391   12.664 20.09835 16.03813     ? 
1 1 1    4   10   53 o   21.209   6.9374  -4.8125   4.7824  ?   -0.7397   5.8177 -13.3007   8.3986   22.495   9.9109   19.922   9.7099 2.572861 13.87475     ? 
1 1 1    4   10   54 o   29.917   8.0579   4.3865   5.0442  ?    10.181   6.7909  -2.7453   7.5339   36.234   11.997   23.600   10.760 12.63327 16.11578     ? 
1 1 1    4   10   55 o   22.207   7.1493  -2.6248   4.7352  ?   -5.1675   6.6208   0.0377   6.7752   20.223   9.5131   24.191   10.675 -3.967463 14.29852     ? 
1 1 1    4   10   56 o   32.440   8.7187   7.7039   5.2740  ?    9.4627   7.5583   6.0350   7.3626   34.487   12.577   30.393   12.078 4.093878 17.43743     ? 
1 1 1    4   11    0 o  110.565   6.9421   80.569   8.9520  360.000   76.853   10.377   91.381   17.701  106.259   7.3619  114.870   11.772 0.000000 0.000000  0.12 
1 1 1    4   11    1 o  218.738   5.3483  324.305   14.122   63.000  328.304   16.721  314.357   26.375  221.174   5.6365  216.301   9.0911 4.872986 10.69659  0.71 
1 1 1    4   11    2 o  522.846   6.6611  1841.71   40.460  333.600  1846.42   46.757  1827.70   80.720  524.443   6.6470  521.248   11.546 3.195435 13.32225  0.94 
1 1 1    4   11    3 o  395.091   5.2897  1045.52   27.140   2.9000  1037.54   34.263  1058.95   44.462  393.136   6.4978  397.044   8.3488 -3.908142 10.57937  0.96 
1 1 1    4   11    4 o  702.700   7.3352  3321.94   68.442  172.500  3334.23   90.693  3305.69  104.315  704.337   9.5999  701.063   11.093 3.274536 14.67042  0.99 
1 1 1    4   11    5 o  245.565   4.5673  404.812   15.043  110.800  410.825   21.317  398.847   21.231  247.383   6.4243  243.747   6.4939 3.635635 9.134667  0.63 
1 1 1    4   11    6 f  272.146   4.6492  497.224   16.970  291.200  491.759   23.992  502.695   24.007  270.648   6.6091  273.644   6.5406 -2.995667 9.298402  0.94 
1 1 1    4   11    7 o  209.165   4.4787  293.683   12.564  296.500  299.517   17.821  287.919   17.715  211.231   6.2901  207.098   6.3772 4.132858 8.957346  0.95 
1 1 1    4   11    8 o  607.710   6.2343  2481.56   50.817  230.400  2464.98   71.765  2498.24   71.966  605.672   8.8339  609.749   8.7994 -4.077698 12.46863  0.97 
1 1 1    4   11    9 o  498.610   6.1360  1676.97   40.607   56.300  1624.72   61.541  1717.27   54.042  491.627   9.3326  505.594   7.9690 -13.96777 12.27202  0.97 
1 1 1    4   11   10 o  272.905   5.0591  501.758   18.312  173.000  511.269   24.286  489.225   27.879  275.943   6.5617  269.868   7.7021 6.074921 10.11817  0.90 
1 1 1    4   11   11 o  127.828   4.7961  110.736   8.0990  202.100  116.503   10.737  103.125   12.336  131.740   6.0766  123.916   7.4219 7.823067 9.592113  0.90 
1 1 1    4   11   12 o  910.462   9.9570  5586.81  114.680  292.400  5591.81  140.570  5576.85  198.305  911.754   11.494  909.170   16.262 2.583557 19.91392  0.98 
1 1 1    4   11   13 o  350.020   4.9788  822.568   23.370   46.500  843.801   33.153  801.596   32.949  354.514   6.9721  345.526   7.1095 8.987305 9.957645  0.97 
1 1 1    4   11   14 o  309.701   5.9840  652.068   23.357   95.400  621.246   40.207  667.766   28.695  304.020   9.8600  315.382   6.7834 -11.36148 11.96804  0.96 
1 1 1    4   11   15 o  307.908   5.2229  636.886   21.334   83.800  633.954   32.640  639.073   28.189  307.264   7.9197  308.552   6.8112 -1.287903 10.44578  0.92 
1 1 1    4   11   16 o  944.675   9.0349  6006.34  113.319  336.200  6035.79  150.156  5967.39  172.714  947.557   11.814  941.794   13.673 5.762817 18.06983  0.98 
1 1 1    4   11   17 o  397.463   6.4170  1068.69   32.220  115.400  1084.70   39.577  1037.23   55.486  401.998   7.3400  392.928   10.528 9.070068 12.83405  0.94 
1 1 1    4   11   18 o  301.842   5.1867  608.871   20.819  211.000  592.203   27.521  631.168   31.830  297.048   6.9074  306.636   7.7392 -9.587769 10.37339  0.86 
1 1 1    4   11   19 o  298.806   4.8143  599.183   19.293  308.900  610.073   27.397  588.469   27.175  301.500   6.7746  296.112   6.8421 5.388489 9.628576  0.26 
1 1 1    4   11   20 o  561.899   6.9462  2120.55   52.351  275.700  2110.74   73.923  2130.42   74.150  560.594   9.8312  563.203   9.8157 -2.608765 13.89241  0.90 
1 1 1    4   11   21 o  225.470   4.9891  340.048   14.957  147.100  332.860   19.792  349.622   22.840  222.711   6.6254  228.229   7.4610 -5.518478 9.978142  0.95 
1 1 1    4   11   22 o  513.223   6.2394  1771.91   42.501  136.200  1745.57   64.724  1791.87   56.352  509.816   9.4651  516.630   8.1322 -6.813171 12.47877  0.97 
1 1 1    4   11   23 o  270.526   5.4847  491.168   19.897  313.000  506.459   28.401  476.432   27.882  274.660   7.7093  266.391   7.8035 8.269897 10.96942  0.93 
1 1 1    4   11   24 o  163.340   5.2225  182.225   11.221  269.000  200.275   14.977  159.135   16.940  172.739   6.4643  153.941   8.2043 18.79855 10.44498  0.54 
1 1 1    4   11   25 o  314.307   4.9370  663.157   20.813  154.200  668.973   29.487  657.382   29.381  315.681   6.9639  312.933   6.9998 2.748322 9.873910  0.95 
1 1 1    4   11   26 o  665.337   6.6519  2973.63   59.352   93.900  2897.24   83.285  3052.47   84.604  656.649   9.4560  674.024   9.3582 -17.37476 13.30382  0.98 
1 1 1    4   11   27 o  501.132   5.7353  1687.02   38.551  177.600  1691.87   54.591  1682.19   54.448  501.850   8.1100  500.413   8.1119 1.436890 11.47064  0.96 
1 1 1    4   11   28 o  418.173   5.8155  1179.42   32.238  244.800  1143.09   49.098  1206.95   42.743  412.431   8.8754  423.916   7.5173 -11.48563 11.63106  0.95 
1 1 1    4   11   29 o  143.330   5.4529  138.035   10.480  257.000  137.527   14.977  138.523   14.670  143.068   7.8048  143.592   7.6171 -0.5233612 10.90572  0.59 
1 1 1    4   11   30 o  138.867   8.2432  128.253   15.172  260.500  140.410   23.722  119.839   19.736  144.331   12.254  133.403   11.030 10.92760 16.48649  0.56 
1 1 1    4   11   31 o  214.945   5.1568  310.057   14.721  208.000  313.506   22.508  307.478   19.460  215.958   7.7705  213.931   6.7817 2.026810 10.31368  0.62 
1 1 1    4   11   32 o  166.217   5.1860  185.408   11.450  209.500  188.020   17.508  183.457   15.135  167.212   7.8062  165.223   6.8294 1.988937 10.37193  0.87 
1 1 1    4   11   33 o  267.543   5.2208  479.447   18.594  ?   466.133   24.673  496.950   28.289  263.301   6.9862  271.785   7.7602 -8.483185 10.44167     ? 
1 1 1    4   11   34 f  143.174   5.3775  139.512   10.133  ?   129.165   15.594  147.075   13.331  138.471   8.3961  147.877   6.7211 -9.406631 10.75492     ? 
1 1 1    4   11   35 o   98.465   8.1655   63.911   9.5258  ?    69.359   18.822   62.035   11.045  101.004   13.893   95.926   8.5842 5.078667 16.33092     ? 
1 1 1    4   11   36 o  157.719   5.2624  166.428   11.020  ?   175.923   17.017  159.569   14.462  161.522   7.8547  153.917   7.0054 7.605316 10.52478     ? 
1 1 1    4   11   37 o   89.835   6.3380   54.701   7.5650  ?    64.450   10.850   45.480   10.553   97.697   8.2802   81.973   9.5979 15.72397 12.67602     ? 
1 1 1    4   11   38 o  153.765   4.8629  159.445   10.029  ?   160.910   14.272  158.016   14.095  154.461   6.8890  153.069   6.8653 1.392548 9.725794     ? 
1 1 1    4   11   39 o  212.982   4.8342  306.111   13.809  ?   302.996   19.573  309.198   19.485  211.893   6.8868  214.071   6.7859 -2.177277 9.668373     ? 
1 1 1    4   11   40 o   97.924   5.9341   66.511   7.5584  ?    57.820   11.767   72.616   9.8621   92.201   9.5147  103.648   7.0939 -11.44757 11.86814     ? 
1 1 1    4   11   41 o   42.696   7.3761   12.897   4.5874  ?    5.7854   6.6721   19.273   6.3175   32.165   11.804   53.227   8.8490 -21.06140 14.75225     ? 
1 1 1    4   11   42 o   28.840   7.9319   3.5486   4.4879  ?    5.4711   5.9787   1.0668   6.7928   30.831   11.195   26.849   11.240 3.982203 15.86374     ? 
1 1 1    4   11   43 o  144.257   4.9845  141.212   9.6409  ?   146.531   13.828  136.180   13.449  146.906   7.0176  141.607   7.0806 5.299728 9.969068     ? 
1 1 1    4   11   44 o  118.909   5.1144   96.169   8.1556  ?    96.513   11.653   95.838   11.418  119.103   7.2941  118.714   7.1710 0.3885269 10.22879     ? 
1 1 1    4   11   45 o   39.721   8.3005   10.965   4.9637  ?    15.643   7.0292   6.3121   7.0104   46.487   11.368   32.955   12.098 13.53239 16.60101     ? 
1 1 1    4   11   46 o  109.272   5.3961   81.617   7.9083  ?    82.322   11.269   80.933   11.101  109.730   7.6566  108.815   7.6059 0.9156570 10.79227     ? 
1 1 1    4   11   47 o   56.643   8.9374   22.996   6.5033  ?    28.113   10.491   19.803   8.2878   61.514   13.116   51.772   12.145 9.741993 17.87472     ? 
1 1 1    4   11   48 o   77.792   8.1464   45.952   7.5979  ?    51.530   9.5131   36.127   12.626   86.309   8.2175   69.275   14.069 17.03429 16.29271     ? 
1 1 1    4   11   49 f   34.755   8.6798   8.0599   5.0929  ?    6.3081   7.3011   9.7202   7.1078   32.597   12.274   36.914   12.277 -4.317741 17.35967     ? 
1 1 1    4   11   50 o  102.358   6.3317   70.339   8.5031  ?    92.714   13.764   56.530   10.813  114.968   8.9258   89.747   8.9828 25.22089 12.66332     ? 
1 1 1    4   11   51 o   72.289   6.4161   37.129   6.2126  ?    39.198   8.7790   35.052   8.7929   74.430   8.7937   70.147   9.3453 4.282928 12.83218     ? 
1 1 1    4   11   52 o   99.795   12.752  106.237   16.199  ?    31.329   27.505  146.016   20.044   57.843   23.224  141.748   10.542 -83.90463 25.50475     ? 
1 1 1    4   11   53 o   48.392   8.0734   18.143   5.5069  ?    26.110   7.9089   10.644   7.6723   59.556   9.9007   37.228   12.755 22.32792 16.14678     ? 
1 1 1    4   11   54 f   45.872   9.2095   17.007   5.8839  ?    14.604   7.6936   20.394   9.1322   42.316   12.609   49.429   13.426 -7.113701 18.41899     ? 
1 1 1    4   11   55 o   28.796   8.1896   4.6544   4.8652  ?    3.4212   6.8140   5.9369   6.9489   27.357   11.338   30.234   11.820 -2.876715 16.37926     ? 
1 1 1    4   11   56 o   25.083   7.7034   1.7208   4.8232  ?    1.0693   6.8439   2.3636   6.7983   24.541   10.783   25.626   11.005 -1.085726 15.40684     ? 
1 1 1    4   12    0 o   46.079   9.2737   18.445   4.6385   0.0000   19.801   5.4624   14.940   8.7831   52.404   8.4242   39.754   16.524 0.000000 0.000000  0.16 
1 1 1    4   12    1 o  460.467   8.4002  1441.10   36.225   88.200  1446.86   39.155  1406.90   95.430  464.256   6.2879  456.678   15.579 7.577759 16.80039  0.94 
1 1 1    4   12    2 o  433.135   6.1514  1266.27   30.943  242.800  1272.11   35.772  1248.94   61.668  435.326   6.1264  430.943   10.669 4.383301 12.30271  0.91 
1 1 1    4   12    3 o  329.421   5.0225  729.124   21.477   20.900  730.425   27.161  726.955   35.084  329.865   6.1389  328.976   7.9509 0.8890991 10.04500  0.93 
1 1 1    4   12    4 o  395.466   5.1339  1050.26   27.232  231.100  1053.56   38.539  1046.97   38.485  396.087   7.2541  394.845   7.2668 1.241577 10.26782  0.89 
1 1 1    4   12    5 o  345.601   4.9288  802.058   22.848  321.400  806.046   32.344  798.085   32.279  346.459   6.9602  344.742   6.9807 1.716553 9.857677  0.95 
1 1 1    4   12    6 o  484.885   6.0084  1579.54   38.685  339.700  1582.66   59.065  1577.20   51.193  485.236   9.0751  484.533   7.8770 0.7023315 12.01683  0.94 
1 1 1    4   12    7 o  255.327   4.6153  437.733   15.805  219.600  431.728   22.341  443.750   22.363  253.572   6.5686  257.082   6.4852 -3.510040 9.230612  0.86 
1 1 1    4   12    8 o  191.302   4.8434  247.525   12.254  164.600  234.044   18.683  257.700   16.233  186.676   7.4618  195.928   6.1770 -9.251312 9.686757  0.50 
1 1 1    4   12    9 o  347.727   4.9506  811.826   23.090  242.600  816.765   32.710  806.921   32.597  348.781   6.9921  346.672   7.0103 2.109100 9.901205  0.82 
1 1 1    4   12   10 o  528.610   6.2543  1871.39   43.888  175.900  1837.59   57.811  1917.37   67.426  523.054   8.2402  534.165   9.4108 -11.11072 12.50853  0.95 
1 1 1    4   12   11 o  411.223   5.6700  1137.91   30.943   38.700  1150.90   41.018  1120.75   47.138  413.999   7.3867  408.448   8.6042 5.550781 11.33997  0.96 
1 1 1    4   12   12 o  572.722   6.0605  2203.01   46.548  125.300  2262.50   66.300  2145.18   65.366  580.351   8.5173  565.093   8.6240 15.25824 12.12096  0.96 
1 1 1    4   12   13 o  269.276   5.0680  487.849   18.118  137.300  494.553   24.061  479.069   27.534  271.437   6.6088  267.114   7.6851 4.323853 10.13599  0.84 
1 1 1    4   12   14 o  347.988   5.4061  816.906   24.929   59.700  785.834   37.937  840.521   33.072  342.106   8.2675  353.870   6.9678 -11.76431 10.81212  0.90 
1 1 1    4   12   15 o  757.350   7.1572  3851.52   72.687   5.4000  3972.48  103.839  3735.30  101.781  769.011   10.067  745.688   10.176 23.32361 14.31439  0.98 
1 1 1    4   12   16 o  276.951   5.7679  512.408   20.241   56.200  507.326   24.782  522.595   35.083  274.944   6.7200  278.958   9.3764 -4.014343 11.53581  0.85 
1 1 1    4   12   17 o  457.321   6.7138  1405.80   38.841  236.300  1408.24   47.611  1400.95   67.160  458.022   7.7499  456.621   10.965 1.401581 13.42768  0.98 
1 1 1    4   12   18 o  445.153   5.4182  1330.17   32.351  258.300  1331.97   45.821  1328.39   45.681  445.453   7.6690  444.853   7.6559 0.6001282 10.83632  0.64 
1 1 1    4   12   19 o  255.835   6.0561  440.716   20.338  339.000  445.800   26.275  433.116   32.121  257.711   7.6014  253.958   9.4299 3.752670 12.11211  0.91 
1 1 1    4   12   20 o  433.973   6.5973  1267.17   36.227  259.900  1272.21   44.442  1257.20   62.540  435.355   7.6107  432.591   10.778 2.764282 13.19461  0.94 
1 1 1    4   12   21 o  763.643   7.7931  3925.99   79.035  141.100  3972.85  105.014  3864.76  120.031  769.020   10.181  758.266   11.802 10.75409 15.58629  0.98 
1 1 1    4   12   22 o  289.214   6.2718  565.360   23.750   39.900  544.642   37.580  579.138   30.645  284.726   9.8401  293.701   7.7792 -8.974945 12.54367  0.38 
1 1 1    4   12   23 o  423.219   5.3557  1202.36   30.396   66.700  1236.85   43.266  1168.76   42.713  429.213   7.5153  417.224   7.6326 11.98938 10.71146  0.96 
1 1 1    4   12   24 o  254.817   5.1603  436.738   17.457  295.000  441.800   23.166  430.088   26.554  256.549   6.7323  253.086   7.8224 3.462997 10.32056  0.96 
1 1 1    4   12   25 o  283.769   4.8556  540.463   18.475  283.900  560.814   26.329  520.726   25.930  289.033   6.7915  278.505   6.9413 10.52805 9.711176  0.63 
1 1 1    4   12   26 o  507.666   5.7835  1731.18   39.379   24.000  1760.41   55.992  1702.57   55.392  511.908   8.1548  503.423   8.2033 8.484589 11.56696  0.97 
1 1 1    4   12   27 o  497.918   6.2073  1665.36   41.004  215.800  1670.32   62.838  1661.68   54.112  498.491   9.3981  497.345   8.1117 1.145386 12.41467  0.96 
1 1 1    4   12   28 o  626.234   7.8556  2614.29   62.048  275.000  2714.80  108.977  2566.08   75.476  634.674   12.802  617.795   9.1084 16.87823 15.71117  0.98 
1 1 1    4   12   29 o  227.137   5.1706  346.504   15.576  305.500  347.381   23.895  345.856   20.540  227.356   7.8356  226.917   6.7487 0.4389343 10.34120  0.83 
1 1 1    4   12   30 o  194.533   15.900  233.671   39.401  172.300  166.839   48.079  370.339   68.754  156.186   22.951  232.880   22.011 -76.69334 31.79970  0.73 
1 1 1    4   12   31 o  235.608   4.8021  373.064   15.175   96.300  368.589   21.472  377.528   21.448  234.193   6.8356  237.023   6.7465 -2.829102 9.604190  0.96 
1 1 1    4   12   32 o  299.614   5.3248  604.340   21.197  ?   608.099   28.160  599.425   32.199  300.750   6.9807  298.478   8.0427 2.272522 10.64963     ? 
1 1 1    4   12   33 o  268.023   4.8661  483.183   17.493  ?   482.737   24.749  483.629   24.730  267.899   6.8874  268.147   6.8759 -0.2487488 9.732135     ? 
1 1 1    4   12   34 o  100.352   5.5337   67.743   7.3955  ?    68.500   11.171   67.152   9.8676  100.826   8.2602   99.877   7.3658 0.9491043 11.06735     ? 
1 1 1    4   12   35 o  195.598   5.5253  257.925   14.494  ?   262.642   20.464  253.177   20.530  197.404   7.7290  193.792   7.8980 3.611069 11.05061     ? 
1 1 1    4   12   36 o  216.527   5.1727  316.310   14.880  ?   317.900   19.758  314.226   22.618  217.235   6.7810  215.819   7.8133 1.416153 10.34547     ? 
1 1 1    4   12   37 o  142.716   5.4841  139.628   10.279  ?   125.542   15.762  150.050   13.558  136.243   8.6254  149.189   6.7752 -12.94629 10.96818     ? 
1 1 1    4   12   38 o  202.705   4.8385  277.271   13.152  ?   273.332   18.733  281.099   18.468  201.268   6.9393  204.142   6.7447 -2.873962 9.677035     ? 
1 1 1    4   12   39 o  142.715   5.2897  138.095   9.9997  ?   135.417   15.319  140.083   13.200  141.408   8.0767  144.023   6.8330 -2.614136 10.57935     ? 
1 1 1    4   12   40 o  173.743   6.3060  205.242   14.398  ?   205.075   22.745  205.354   18.599  173.447   9.7766  174.038   7.9674 -0.5915527 12.61196     ? 
1 1 1    4   12   41 o  190.358   5.5938  246.228   14.275  ?   255.564   20.210  236.931   20.167  194.004   7.7664  186.712   8.0527 7.292480 11.18764     ? 
1 1 1    4   12   42 o  123.906   6.5733   99.874   10.650  ?    79.611   13.440  134.080   17.462  107.851   9.2904  139.961   9.3015 -32.11046 13.14651     ? 
1 1 1    4   12   43 o   27.425   7.5272   2.7332   4.2360  ?   -1.8491   6.4546   6.1999   5.6142   23.455   10.381   31.395   10.903 -7.939493 15.05434     ? 
1 1 1    4   12   44 o   63.708   6.7240   28.351   5.5563  ?    33.571   8.0124   23.515   7.7119   69.962   8.5384   57.454   10.390 12.50736 13.44802     ? 
1 1 1    4   12   45 o  126.608   5.4485  109.265   9.2159  ?   107.634   12.450  111.242   13.707  125.655   7.3867  127.562   8.0114 -1.906578 10.89709     ? 
1 1 1    4   12   46 o   30.203   7.9785   4.9771   4.4799  ?    1.3901   7.1665   7.2780   5.7396   27.484   11.528   32.921   11.033 -5.437199 15.95698     ? 
1 1 1    4   12   47 o   25.466   7.2913   0.8406   4.3421  ?   -6.7778   7.0168   5.5683   5.5276   20.892   9.8168   30.039   10.784 -9.147278 14.58268     ? 
1 1 1    4   12   48 o   65.419   8.6745   32.992   7.0333  ?    36.888   8.8635   26.368   11.557   72.551   9.1083   58.288   14.766 14.26324 17.34899     ? 
1 1 1    4   12   49 o   49.451   9.1383   18.146   5.9621  ?    20.975   9.8725   16.522   7.4802   52.066   13.883   46.836   11.887 5.229774 18.27650     ? 
1 1 1    4   12   50 o   27.841   8.2848   1.8774   5.2200  ?   -1.7002   8.9161   3.7431   6.4389   27.236   12.121   28.445   11.298 -1.208485 16.56959     ? 
1 1 1    4   12   51 o   33.239   8.1617   7.0478   4.8225  ?    1.8115   6.9854   11.816   6.6660   26.979   11.352   39.499   11.730 -12.51924 16.32330     ? 
1 1 1    4   12   52 o   35.444   9.1552   8.5964   5.5883  ?    9.5904   8.7782   7.9191   7.2463   36.915   13.540   33.974   12.326 2.941612 18.31034     ? 
1 1 1    4   12   53 o   23.897   7.4010  -0.1455   4.5428  ?    1.3922   6.5835  -1.5431   6.2765   25.435   10.874   22.358   10.043 3.076956 14.80202     ? 
1 1 1    4   12   54 o   53.372   7.7547   25.799   6.5996  ?    43.607   8.6927   1.5669   10.140   77.220   8.3927   29.525   13.042 47.69495 15.50938     ? 
1 1 1    4   12   55 o   30.041   8.3546   5.9121   4.9394  ?    6.4771   6.9815   5.3459   6.9892   30.684   11.889   29.397   11.741 1.286974 16.70921     ? 
1 1 1    4   13    0 o  311.896   7.8907  658.073   28.546   0.0000  660.226   33.037  651.727   56.705  313.337   7.8720  310.455   13.678 0.000000 0.000000  0.89 
1 1 1    4   13    1 o  444.862   8.4293  1348.93   37.375  112.600  1357.40   40.986  1307.15   91.073  449.616   6.7962  440.108   15.428 9.508118 16.85851  0.97 
1 1 1    4   13    2 o  349.257   5.7261  822.219   23.221  191.400  825.007   26.834  813.905   46.337  350.589   5.7064  347.925   9.9292 2.663727 11.45223  0.95 
1 1 1    4   13    3 o  441.186   5.5288  1306.92   31.674   46.000  1305.53   40.050  1309.25   51.757  440.956   6.7715  441.415   8.7418 -0.4590454 11.05765  0.98 
1 1 1    4   13    4 o  144.515   4.6108  143.183   8.5482  194.500  151.444   10.810  129.399   13.964  150.220   5.3652  138.811   7.5002 11.40906 9.221651  0.49 
1 1 1    4   13    5 f  488.108   5.5836  1600.10   36.555  216.000  1591.98   51.638  1608.26   51.756  486.865   7.9074  489.351   7.8853 -2.486328 11.16714  0.97 
1 1 1    4   13    6 o   59.134   4.9005   23.201   3.8626  201.400   26.106   5.8734   20.987   5.1275   62.357   7.0223   55.911   6.8372 6.445705 9.801016  0.22 
1 1 1    4   13    7 o  212.277   4.5086  302.478   12.837  152.900  303.793   18.190  301.174   18.119  212.737   6.3748  211.818   6.3774 0.9192657 9.017151  0.91 
1 1 1    4   13    8 o  473.329   6.7197  1498.10   40.271  173.100  1528.52   69.909  1483.00   49.266  476.747   10.933  469.912   7.8164 6.835785 13.43941  0.95 
1 1 1    4   13    9 f  270.624   4.6711  491.657   16.955  340.200  489.165   23.976  494.150   23.980  269.937   6.6221  271.310   6.5897 -1.373444 9.342215  0.92 
1 1 1    4   13   10 o  142.728   5.0692  136.758   9.7042   81.300  135.538   13.651  138.003   13.797  142.085   7.1631  143.371   7.1748 -1.285812 10.13842  0.70 
1 1 1    4   13   11 o  357.201   5.3823  855.486   25.541   61.500  848.583   33.796  864.680   39.001  355.548   7.0867  358.853   8.1028 -3.305206 10.76464  0.90 
1 1 1    4   13   12 o  504.888   5.6946  1711.39   38.563   50.600  1727.00   54.657  1695.92   54.417  507.181   8.0344  502.594   8.0722 4.587738 11.38916  0.96 
1 1 1    4   13   13 o  413.665   5.2538  1148.60   29.150   34.000  1156.97   41.290  1140.27   41.159  415.169   7.4147  412.160   7.4451 3.008911 10.50751  0.92 
1 1 1    4   13   14 o  454.998   5.9067  1393.69   35.653  319.700  1363.36   54.289  1416.68   47.278  450.596   8.9826  459.400   7.6726 -8.803894 11.81338  0.82 
1 1 1    4   13   15 o  379.581   5.8841  967.330   29.958  289.800  969.878   42.387  964.786   42.346  380.081   8.3144  379.081   8.3284 0.9998169 11.76820  0.94 
1 1 1    4   13   16 o  297.957   5.9058  596.723   22.254  197.900  598.099   27.276  593.983   38.490  298.526   6.8120  297.388   9.6494 1.137512 11.81157  0.95 
1 1 1    4   13   17 o  646.961   6.4928  2810.61   56.341  104.000  2784.46   79.497  2837.01   79.861  643.935   9.2042  649.987   9.1602 -6.051758 12.98562  0.98 
1 1 1    4   13   18 o  399.137   6.0139  1069.56   32.196   51.600  1067.79   45.437  1071.34   45.627  398.806   8.4943  399.467   8.5157 -0.6620178 12.02788  0.89 
1 1 1    4   13   19 o  301.333   5.6085  609.556   22.666  150.300  599.240   31.995  619.949   32.115  298.772   7.9840  303.894   7.8788 -5.122467 11.21692  0.94 
1 1 1    4   13   20 o  827.991   8.2393  4599.38   90.517  241.400  4668.94  139.052  4548.23  119.240  833.279   12.441  822.703   10.806 10.57660 16.47868  0.99 
1 1 1    4   13   21 o  495.530   7.0011  1656.09   43.806  336.700  1631.02   75.791  1668.67   53.680  492.548   11.472  498.512   8.0281 -5.964081 14.00219  0.93 
1 1 1    4   13   22 o  307.175   5.9200  620.721   23.049  358.100  672.771   40.477  595.745   28.039  316.448   9.5364  297.903   7.0171 18.54486 11.83991  0.94 
1 1 1    4   13   23 o  273.271   5.1603  498.153   18.760  336.000  477.832   24.778  525.448   28.716  266.797   6.9241  279.745   7.6531 -12.94778 10.32051  0.87 
1 1 1    4   13   24 o  339.239   5.4161  769.062   24.425  138.200  746.163   32.239  799.915   37.421  333.365   7.2101  345.113   8.0841 -11.74774 10.83228  0.90 
1 1 1    4   13   25 o  572.671   6.1129  2203.67   46.954  134.200  2208.74   66.485  2198.63   66.322  573.328   8.6456  572.014   8.6442 1.313660 12.22570  0.98 
1 1 1    4   13   26 o  375.137   5.5570  943.203   27.711  208.100  930.044   36.693  960.673   42.278  372.135   7.3512  378.138   8.3356 -6.002563 11.11403  0.96 
1 1 1    4   13   27 o   31.664   7.7683   6.0384   4.0332  255.600   5.6507   5.7495   6.4139   5.6592   31.142   11.017   32.187   10.955 -1.045094 15.53670  0.62 
1 1 1    4   13   28 o  256.434   5.5497  441.664   19.082  149.700  458.363   27.329  425.781   26.654  261.164   7.8018  251.705   7.8949 9.459442 11.09940  0.72 
1 1 1    4   13   29 o  275.894   5.9711  512.236   22.056  209.400  474.112   31.056  551.036   31.330  265.504   8.7206  286.284   8.1590 -20.78070 11.94228  0.96 
1 1 1    4   13   30 o  247.650   5.9183  409.761   18.504  239.400  404.332   22.557  420.933   32.357  245.285   6.8562  250.014   9.6488 -4.730011 11.83665  0.96 
1 1 1    4   13   31 o  131.222   5.8752  116.467   9.8593  ?   117.868   12.262  113.904   16.583  132.415   6.9038  130.030   9.5084 2.384354 11.75041     ? 
1 1 1    4   13   32 o  260.072   5.2449  456.299   18.099  ?   463.418   24.011  446.931   27.545  262.495   6.8196  257.650   7.9704 4.845520 10.48976     ? 
1 1 1    4   13   33 o  365.765   6.6963  905.774   32.142  ?   917.917   41.534  887.644   50.749  369.072   8.3902  362.458   10.439 6.613007 13.39263     ? 
1 1 1    4   13   34 o   31.064   8.3834   4.5272   4.8577  ?    4.4624   6.9019   4.5908   6.8383   31.031   11.874   31.097   11.838 -0.6576157E-01 16.76676     ? 
1 1 1    4   13   35 o   96.795   6.2587   63.283   7.7453  ?    63.226   9.5997   63.390   13.110   96.842   7.3904   96.749   10.103 0.9342194E-01 12.51735     ? 
1 1 1    4   13   36 o  157.498   5.2943  169.022   11.009  ?   178.183   14.590  156.910   16.777  162.600   6.6899  152.397   8.2075 10.20282 10.58854     ? 
1 1 1    4   13   37 o  197.392   5.2212  264.386   13.646  ?   254.378   20.824  271.917   18.065  193.985   8.0034  200.798   6.7075 -6.812378 10.44247     ? 
1 1 1    4   13   38 o  129.492   4.9645  113.330   8.5941  ?   125.426   12.277  101.707   12.035  136.311   6.7147  122.674   7.3142 13.63799 9.928926     ? 
1 1 1    4   13   39 o   75.451   5.7347   38.610   5.8007  ?    37.926   8.2866   39.268   8.1229   74.780   8.2616   76.122   7.9557 -1.341774 11.46939     ? 
1 1 1    4   13   40 o   50.448   8.0867   18.126   5.3045  ?    18.481   8.1048   17.860   7.0159   50.780   12.076   50.115   10.759 0.6643372 16.17341     ? 
1 1 1    4   13   41 o  132.190   5.0135  118.537   8.8865  ?   117.826   12.703  119.219   12.436  131.782   7.1864  132.599   6.9925 -0.8170776 10.02695     ? 
1 1 1    4   13   42 o  124.003   5.5654  104.491   9.1736  ?   102.689   12.140  106.891   14.006  122.881   7.3656  125.125   8.3453 -2.243332 11.13090     ? 
1 1 1    4   13   43 o   84.819   5.6647   49.204   6.4200  ?    54.665   9.1582   43.928   9.0024   89.524   7.6268   80.114   8.3777 9.410515 11.32937     ? 
1 1 1    4   13   44 o   85.283   6.0303   49.843   6.8620  ?    49.905   9.2516   49.766   10.231   85.437   8.0732   85.129   8.9599 0.3077393 12.06056     ? 
1 1 1    4   13   45 o   95.914   5.4708   63.200   7.0097  ?    57.018   9.9428   69.309   9.8840   91.130   8.1343  100.697   7.3180 -9.566521 10.94167     ? 
1 1 1    4   13   46 o   29.280   7.8656   0.3295   4.6383  ?    10.976   7.9004  -5.2705   5.7298   39.423   12.935   19.137   8.9531 20.28613 15.73122     ? 
1 1 1    4   13   47 o  103.338   5.5393   73.775   7.6763  ?    71.965   10.840   75.596   10.872  102.033   7.9206  104.643   7.7461 -2.610733 11.07868     ? 
1 1 1    4   13   48 o   52.242   9.0886   19.442   6.2627  ?    14.257   7.8874   28.287   10.302   43.460   12.720   61.024   12.985 -17.56377 18.17712     ? 
1 1 1    4   13   49 o   80.957   7.2779   48.401   7.4205  ?    40.475   12.164   53.099   9.3649   74.543   12.166   87.372   7.9910 -12.83000 14.55580     ? 
1 1 1    4   13   50 f  126.505   5.8565  114.159   9.7500  ?   102.737   14.795  122.926   12.963  120.151   9.1805  132.860   7.2742 -12.70906 11.71305     ? 
1 1 1    4   13   51 o   55.485   12.515   24.648   10.095  ?    33.699   17.368   20.031   12.405   61.502   19.073   49.467   16.208 12.03513 25.02919     ? 
1 1 1    4   13   52 o   22.552   7.0302  -3.0517   4.7823  ?  -17.4587   8.5764   3.4493   5.7612   18.557   9.1922   26.547   10.639 -7.990877 14.06041     ? 
1 1 1    4   13   53 o   43.384   8.6262   15.763   5.8079  ?    6.9558   8.8219   22.501   7.7159   33.171   13.209   53.596   11.098 -20.42567 17.25249     ? 
1 1 1    4   13   54 o   33.958   9.1629   7.6567   6.2904  ?    13.424   8.5426   0.8255   9.2971   39.858   13.460   28.057   12.436 11.80118 18.32588     ? 
1 1 1    4   13   55 f   23.632   7.5021  -0.3688   4.9703  ?   -1.8592   7.2245   0.9704   6.8486   22.825   10.456   24.438   10.761 -1.613079 15.00418     ? 
1 1 1    4   14    0 o  705.661   11.125  3343.83   91.103  180.000  3374.61  182.360  3333.59  105.167  707.060   19.261  704.263   11.139 -0.000000 0.000000  1.00 
1 1 1    4   14    1 o  324.863   5.0314  710.670   21.201  225.800  716.825   26.828  700.434   34.598  326.792   6.1207  322.935   7.9874 3.856262 10.06287  0.95 
1 1 1    4   14    2 o  606.206   7.1908  2467.75   50.626  234.300  2465.06   58.446  2475.85  101.318  605.907   7.1915  606.505   12.455 -0.5986328 14.38169  0.93 
1 1 1    4   14    3 o  573.349   6.9716  2202.96   46.429  110.300  2196.35   53.578  2222.86   93.032  571.950   6.9840  574.747   12.068 -2.796753 13.94315  0.98 
1 1 1    4   14    4 o  549.957   6.8320  2032.69   50.396  191.500  2021.72   71.111  2043.76   71.433  548.466   9.6664  551.448   9.6575 -2.982422 13.66410  0.95 
1 1 1    4   14    5 o  493.333   6.4818  1635.25   42.890  331.100  1623.29   60.622  1647.24   60.688  491.525   9.1952  495.142   9.1379 -3.617737 12.96353  0.98 
1 1 1    4   14    6 o  383.003   5.4997  986.608   27.964  351.400  973.749   42.562  996.375   37.094  380.767   8.3338  385.238   7.1788 -4.470734 10.99939  0.87 
1 1 1    4   14    7 o  428.939   6.1300  1235.60   35.265   76.500  1259.21   50.115  1212.45   49.633  433.000   8.6288  424.879   8.7093 8.120880 12.26003  0.96 
1 1 1    4   14    8 o  143.841   4.7599  139.390   9.0789  211.100  135.258   13.817  142.531   12.044  141.948   7.2570  145.733   6.1615 -3.785690 9.519895  0.56 
1 1 1    4   14    9 o  440.920   5.8154  1306.52   34.042  181.000  1314.05   45.113  1296.55   51.880  442.434   7.6019  439.406   8.8026 3.027954 11.63077  0.96 
1 1 1    4   14   10 o  538.471   5.8660  1946.68   42.367  238.200  1933.86   59.850  1959.55   59.981  536.693   8.3141  540.248   8.2774 -3.555115 11.73199  0.98 
1 1 1    4   14   11 o  607.142   6.7900  2487.98   54.732   74.800  2570.86   73.111  2382.32   82.553  618.771   8.8090  595.514   10.335 23.25665 13.57994  0.96 
1 1 1    4   14   12 o  509.284   6.1822  1744.14   41.785  174.100  1723.13   63.698  1760.02   55.361  506.542   9.3754  512.025   8.0609 -5.483765 12.36433  0.96 
1 1 1    4   14   13 o  622.396   6.8357  2590.58   56.452  291.100  2675.94   87.039  2528.61   74.166  631.147   10.282  613.644   9.0108 17.50287 13.67135  0.98 
1 1 1    4   14   14 o  401.097   6.6872  1068.94   35.210  288.400  1134.97   56.603  1027.25   44.970  411.045   10.267  391.149   8.5715 19.89606 13.37439  0.94 
1 1 1    4   14   15 o  185.911   4.9065  232.259   12.104  186.500  229.915   18.471  234.023   16.025  185.077   7.4406  186.744   6.3978 -1.666718 9.812922  0.74 
1 1 1    4   14   16 o  770.706   7.8382  3986.63   80.165  256.500  3962.02  105.773  4019.86  122.881  768.014   10.268  773.399   11.846 -5.384705 15.67637  0.98 
1 1 1    4   14   17 o  436.816   6.2201  1281.02   36.441  321.900  1258.81   51.265  1303.70   51.809  432.988   8.8272  440.645   8.7658 -7.656494 12.44018  0.98 
1 1 1    4   14   18 o   93.415   5.7557   58.564   6.8809   84.300   58.512   8.5352   58.663   11.629   93.370   6.8153   93.460   9.2770 -0.9006500E-01 11.51132  0.88 
1 1 1    4   14   19 o  278.874   4.8006  522.012   17.954  197.000  534.389   25.458  509.764   25.324  282.165   6.7265  275.583   6.8512 6.582214 9.601274  0.91 
1 1 1    4   14   20 o  318.065   5.3645  683.072   22.608  117.800  652.582   34.346  706.383   30.031  311.736   8.2142  324.394   6.9020 -12.65811 10.72895  0.94 
1 1 1    4   14   21 o  358.831   6.2342  866.452   28.249  111.400  860.068   48.967  869.636   34.584  357.746   10.205  359.917   7.1640 -2.171234 12.46844  0.96 
1 1 1    4   14   22 o  447.229   5.4663  1343.02   32.787  305.600  1315.54   46.233  1370.83   46.504  442.622   7.7874  451.836   7.6733 -9.213287 10.93266  0.91 
1 1 1    4   14   23 o  783.120   7.9418  4130.75   82.594  303.700  4166.10  109.632  4084.36  125.602  787.168   10.384  779.072   12.020 8.095581 15.88366  0.99 
1 1 1    4   14   24 o  772.248   7.2820  4010.29   75.423  255.400  4075.23  107.250  3946.75  106.087  778.438   10.272  766.059   10.325 12.37970 14.56396  0.98 
1 1 1    4   14   25 o  467.457   5.5892  1467.51   35.027  100.900  1404.30   49.128  1532.87   49.952  457.211   8.0111  477.704   7.7960 -20.49277 11.17834  0.96 
1 1 1    4   14   26 o  183.212   5.0860  224.881   12.389  297.500  221.040   16.401  229.985   18.905  181.413   6.7404  185.010   7.6182 -3.596588 10.17207  0.89 
1 1 1    4   14   27 o  297.900   5.3189  596.576   21.040  232.900  598.317   27.876  594.271   32.074  298.445   6.9638  297.354   8.0417 1.091431 10.63782  0.96 
1 1 1    4   14   28 o  363.268   6.6582  890.647   31.838   1.2000  901.819   41.381  874.438   49.842  366.193   8.4250  360.342   10.312 5.850647 13.31632  0.98 
1 1 1    4   14   29 o  459.964   6.0165  1423.65   36.732  348.500  1425.02   48.587  1421.83   56.118  460.327   7.8691  459.600   9.1032 0.7268982 12.03295  0.94 
1 1 1    4   14   30 o   66.784   8.1818   33.431   6.4468  ?    38.249   7.9000   23.826   11.154   75.404   7.8110   58.164   14.379 17.24052 16.36370     ? 
1 1 1    4   14   31 o  125.652   5.1987  105.982   8.7228  ?   103.659   11.737  108.848   13.036  124.135   7.0493  127.170   7.6428 -3.034874 10.39737     ? 
1 1 1    4   14   32 o  170.171   5.2397  197.512   11.763  ?   177.780   17.782  212.867   15.686  162.445   8.1609  177.896   6.5739 -15.45059 10.47933     ? 
1 1 1    4   14   33 f  269.291   5.2544  489.183   18.788  ?   483.374   28.580  493.603   24.933  267.794   7.9569  270.787   6.8647 -2.992462 10.50882     ? 
1 1 1    4   14   34 o  295.554   5.7249  589.499   22.695  ?   590.162   32.055  588.833   32.136  295.724   8.0814  295.384   8.1111 0.3398438 11.44989     ? 
1 1 1    4   14   35 f   81.673   5.6150   45.232   6.0994  ?    52.339   8.6746   38.283   8.5779   88.086   7.3420   75.261   8.4975 12.82533 11.23001     ? 
1 1 1    4   14   36 o   98.903   6.1011   66.412   8.0670  ?    61.363   11.546   71.227   11.276   95.175   9.0443  102.632   8.1912 -7.456512 12.20222     ? 
1 1 1    4   14   37 o  255.373   5.2435  441.361   17.795  ?   445.329   23.680  436.214   26.973  256.832   6.8741  253.914   7.9199 2.917633 10.48701     ? 
1 1 1    4   14   38 o  103.133   5.5410   71.952   7.6151  ?    71.260   10.183   72.831   11.471  102.626   7.3973  103.640   8.2518 -1.014008 11.08208     ? 
1 1 1    4   14   39 o  158.610   4.8618  170.288   10.340  ?   174.445   14.610  166.115   14.637  160.569   6.7839  156.651   6.9661 3.918472 9.723508     ? 
1 1 1    4   14   40 o   70.181   6.7375   34.410   6.1743  ?    29.767   9.4798   37.830   8.1369   65.796   10.742   74.567   8.1356 -8.771027 13.47495     ? 
1 1 1    4   14   41 o  203.174   5.2449  280.085   14.181  ?   275.692   18.845  285.820   21.533  201.505   6.9723  204.842   7.8372 -3.337189 10.48978     ? 
1 1 1    4   14   42 o   87.238   7.3701   53.885   7.9156  ?    56.169   9.6018   49.040   13.985   90.740   7.8892   83.736   12.451 7.003372 14.74013     ? 
1 1 1    4   14   43 o   99.750   5.9048   68.497   7.7921  ?    70.405   10.298   65.941   11.918  101.572   7.5588   97.928   9.0735 3.644409 11.80951     ? 
1 1 1    4   14   44 o   85.604   6.7107   50.079   7.4729  ?    48.483   9.4171   52.794   12.281   84.061   8.3522   87.147   10.506 -3.086693 13.42144     ? 
1 1 1    4   14   45 o   29.568   7.9443   3.5824   4.6555  ?    8.2790   6.6318  -0.9808   6.5369   34.998   11.859   24.139   10.574 10.85858 15.88863     ? 
1 1 1    4   14   46 o   40.715   8.7172   12.187   5.1797  ?    10.414   8.0751   13.426   6.7517   38.711   13.087   42.719   11.520 -4.008877 17.43448     ? 
1 1 1    4   14   47 o  116.207   6.5385   95.248   9.7408  ?    95.860   12.162   94.152   16.269  117.559   7.7128  114.855   10.560 2.703926 13.07702     ? 
1 1 1    4   14   48 o   95.852   5.7605   63.847   7.3975  ?    67.045   10.777   60.998   10.172   98.097   8.1910   93.607   8.1018 4.490524 11.52093     ? 
1 1 1    4   14   49 o   61.557   8.2208   28.689   6.4468  ?    25.567   10.171   30.785   8.3353   57.333   13.456   65.780   9.4472 -8.447014 16.44156     ? 
1 1 1    4   14   50 o   23.072   7.0419  -2.7180   4.3437  ?    4.2828   6.4079  -8.6695   5.9082   28.832   11.328   17.312   8.3686 11.51973 14.08385     ? 
1 1 1    4   14   51 o   44.715   8.8048   15.817   5.4811  ?    14.882   8.0661   16.619   7.4709   43.340   12.910   46.089   11.976 -2.748550 17.60958     ? 
1 1 1    4   14   52 f   27.593   8.2309   1.4075   5.1825  ?    6.3476   8.3492  -1.6890   6.6100   32.359   12.861   22.826   10.275 9.533548 16.46171     ? 
1 1 1    4   14   53 o   23.915   7.4854  -0.5554   4.8152  ?   -3.0816   6.7737   2.0252   6.8462   21.808   10.039   26.023   11.106 -4.214966 14.97078     ? 
1 1 1    4   14   54 o   41.033   9.7045   14.749   6.1944  ?    13.868   8.0086   16.060   9.7730   40.019   13.018   42.048   14.396 -2.028923 19.40904     ? 
1 1 1    4   15    0 o  196.332   6.4148  261.082   16.753  180.000  239.241   23.848  282.363   23.540  188.082   9.5086  204.582   8.6132 0.000000 0.000000  0.72 
1 1 1    4   15    1 o  839.817   7.9276  4752.55   86.478  277.800  4789.70  109.644  4691.40  140.671  844.406   9.6807  835.229   12.557 9.176575 15.85513  0.98 
1 1 1    4   15    2 o  448.710   8.6903  1379.32   41.716   26.800  1396.67   46.752  1311.54   92.401  456.122   7.6418  441.299   15.611 14.82251 17.38070  0.98 
1 1 1    4   15    3 o  530.896   9.1226  1922.02   48.353  142.000  1935.49   53.053  1855.93  117.504  536.969   7.3661  524.823   16.692 12.14557 18.24527  0.94 
1 1 1    4   15    4 f  660.714   7.5589  2933.20   66.987  223.200  2950.02   94.771  2916.41   94.698  662.610   10.663  658.818   10.716 3.792236 15.11782  0.96 
1 1 1    4   15    5 o  595.437   6.6822  2385.81   52.817  223.600  2348.15   80.363  2414.44   70.077  591.228   10.134  599.645   8.7128 -8.416504 13.36444  0.94 
1 1 1    4   15    6 o  357.961   7.9173  869.527   30.508  210.100  846.829   67.442  875.366   34.208  354.781   14.173  361.140   7.0621 -6.359070 15.83458  0.98 
1 1 1    4   15    7 o  434.648   5.7718  1270.00   33.293  159.800  1256.37   50.776  1280.28   44.096  432.566   8.7514  436.730   7.5276 -4.163818 11.54352  0.93 
1 1 1    4   15    8 f  690.691   7.2728  3207.11   66.697   17.400  3222.56   88.393  3186.69  101.636  692.706   9.5136  688.676   11.003 4.029480 14.54552  0.97 
1 1 1    4   15    9 o  526.748   6.2538  1856.94   43.741   89.100  1821.23   57.645  1905.40   67.156  520.840   8.2515  532.656   9.3997 -11.81592 12.50760  0.98 
1 1 1    4   15   10 o  295.848   4.7770  587.407   18.955  305.100  594.848   26.861  580.026   26.753  297.716   6.7267  293.981   6.7846 3.734192 9.554028  0.90 
1 1 1    4   15   11 o  947.149   8.3648  6029.47  106.267   1.9000  6013.00  150.171  6045.98  150.396  945.852   11.837  948.445   11.822 -2.592896 16.72955  0.99 
1 1 1    4   15   12 o  296.736   5.5265  591.230   21.980  218.200  563.266   30.987  619.551   31.184  289.666   7.9754  303.805   7.6526 -14.13977 11.05299  0.95 
1 1 1    4   15   13 o  396.665   6.0123  1056.53   31.973   9.3000  1016.14   45.088  1097.39   45.347  389.031   8.6408  404.300   8.3622 -15.26935 12.02451  0.81 
1 1 1    4   15   14 o  346.074   4.9807  803.807   23.118   64.800  814.771   32.758  792.927   32.631  348.427   7.0094  343.722   7.0779 4.705048 9.961312  0.89 
1 1 1    4   15   15 o  607.104   7.3139  2473.01   59.507  311.900  2334.97   82.735  2620.96   85.653  589.560   10.462  624.647   10.223 -35.08673 14.62787  0.98 
1 1 1    4   15   16 o  492.823   7.2751  1605.37   47.002  121.100  1515.14   59.690  1752.62   76.251  474.966   9.3695  510.681   11.132 -35.71445 14.55016  0.97 
1 1 1    4   15   17 o  148.747   5.0050  148.670   9.8681  221.600  149.519   13.016  147.522   15.133  149.257   6.5017  148.236   7.6110 1.021103 10.00996  0.86 
1 1 1    4   15   18 o  662.311   6.5968  2946.68   58.602  224.200  2921.56   82.676  2972.04   83.076  659.473   9.3467  665.149   9.3117 -5.676270 13.19353  0.97 
1 1 1    4   15   19 o  413.564   7.4573  1149.55   41.366  272.100  1142.69   58.510  1156.41   58.491  412.327   10.579  414.801   10.513 -2.474304 14.91466  0.89 
1 1 1    4   15   20 o  600.575   8.0887  2427.82   63.827   3.3000  2413.08  100.820  2437.68   82.454  598.891   12.551  602.259   10.207 -3.368286 16.17747  0.94 
1 1 1    4   15   21 o  244.958   5.4603  403.005   17.931   85.500  386.086   25.267  420.169   25.450  239.773   7.8566  250.144   7.5852 -10.37106 10.92068  0.89 
1 1 1    4   15   22 o  303.070   5.3052  616.386   21.344   96.800  613.401   28.202  620.388   32.656  302.243   6.9567  303.898   8.0115 -1.655060 10.61038  0.93 
1 1 1    4   15   23 o  536.655   6.3821  1933.54   45.480   56.500  1921.57   60.125  1949.55   69.533  534.793   8.3819  538.516   9.6265 -3.722656 12.76422  0.97 
1 1 1    4   15   24 o  267.264   4.8218  479.658   17.285  255.400  485.141   24.506  474.229   24.383  268.785   6.7973  265.743   6.8407 3.042145 9.643565  0.89 
1 1 1    4   15   25 o  110.660   5.0766   82.344   7.5281  162.600   79.103   10.721   85.495   10.573  108.506   7.3665  112.815   6.9874 -4.309334 10.15325  0.66 
1 1 1    4   15   26 o  641.576   6.5065  2768.45   55.991   55.500  2785.99   79.370  2751.08   78.997  643.600   9.1943  639.552   9.2089 4.048706 13.01304  0.98 
1 1 1    4   15   27 o  313.274   5.0078  659.552   21.042   60.800  658.740   29.790  660.361   29.727  313.081   7.0939  313.468   7.0702 -0.3872070 10.01553  0.95 
1 1 1    4   15   28 o  235.741   5.2306  373.879   16.347  231.600  371.890   25.068  375.351   21.562  235.150   7.9479  236.331   6.8021 -1.180939 10.46127  0.55 
1 1 1    4   15   29 o   76.823   5.6261   39.711   5.7972  ?    39.944   8.2083   39.480   8.1886   77.047   7.9428   76.598   7.9702 0.4496841 11.25217     ? 
1 1 1    4   15   30 o  382.767   6.3624  978.080   30.894  ?   958.969   37.792  1016.58   53.640  377.485   7.4640  388.049   10.306 -10.56415 12.72479     ? 
1 1 1    4   15   31 o  204.206   4.7637  280.709   13.036  ?   267.381   18.445  294.012   18.428  199.345   6.8984  209.068   6.5715 -9.723434 9.527414     ? 
1 1 1    4   15   32 o  152.122   5.1219  155.154   10.362  ?   161.071   15.839  150.726   13.701  154.610   7.6377  149.633   6.8266 4.976776 10.24387     ? 
1 1 1    4   15   33 o  152.714   5.2166  157.852   10.560  ?   152.870   16.080  161.630   14.003  150.521   7.9646  154.907   6.7393 -4.385681 10.43329     ? 
1 1 1    4   15   34 o  164.020   5.5495  181.617   12.208  ?   177.969   17.204  185.316   17.325  162.354   7.9001  165.686   7.7958 -3.332123 11.09896     ? 
1 1 1    4   15   35 f  136.706   5.2843  126.151   9.6018  ?   125.840   12.745  126.558   14.602  136.574   6.9573  136.838   7.9556 -0.2639771 10.56859     ? 
1 1 1    4   15   36 o   55.827   7.5560   21.593   5.4430  ?    21.761   8.5579   21.479   7.0536   55.404   11.873   56.250   9.3490 -0.8459778 15.11208     ? 
1 1 1    4   15   37 o  135.059   4.9285  123.296   8.9274  ?   121.709   12.641  124.876   12.609  134.184   7.0237  135.935   6.9157 -1.750488 9.856952     ? 
1 1 1    4   15   38 o   61.753   6.7498   26.634   5.3833  ?    22.068   7.6722   31.063   7.5554   55.892   10.622   67.614   8.3310 -11.72152 13.49957     ? 
1 1 1    4   15   39 o  156.165   4.8996  165.255   10.262  ?   167.217   14.521  163.296   14.506  157.100   6.8910  155.230   6.9668 1.870255 9.799122     ? 
1 1 1    4   15   40 o   49.127   7.9197   18.016   5.3525  ?    9.7158   8.1019   24.444   7.1301   38.474   13.108   59.781   8.8922 -21.30727 15.83932     ? 
1 1 1    4   15   41 o   36.873   8.0673   8.9535   4.5905  ?    5.0039   6.2903   13.453   6.7143   30.488   11.410   43.259   11.408 -12.77131 16.13466     ? 
1 1 1    4   15   42 o  166.861   5.4282  192.110   11.950  ?   202.963   15.832  177.741   18.217  172.707   6.8346  161.014   8.4350 11.69261 10.85638     ? 
1 1 1    4   15   43 o   80.552   6.0233   44.487   6.4784  ?    44.333   8.7515   44.674   9.6358   80.482   8.1070   80.622   8.9106 -0.1403275 12.04669     ? 
1 1 1    4   15   44 o   17.378   5.7560  -5.8417   3.4292  ?   -1.7560   5.0783  -9.2662   4.6493   20.455   9.1217   14.300   7.0229 6.154571 11.51204     ? 
1 1 1    4   15   45 o   59.587   8.0772   25.035   5.9917  ?    29.114   10.208   22.891   7.4004   62.784   12.561   56.389   10.158 6.395412 16.15431     ? 
1 1 1    4   15   46 o   73.132   6.2057   37.335   6.0699  ?    41.291   8.7477   33.660   8.4293   76.965   8.4738   69.300   9.0685 7.665459 12.41137     ? 
1 1 1    4   15   47 o   36.999   9.2736   8.9128   5.6379  ?    7.1556   7.1444   11.813   9.1788   33.484   12.225   40.514   13.948 -7.030190 18.54721     ? 
1 1 1    4   15   48 o   93.778   5.8139   61.760   7.2752  ?    56.561   10.490   66.579   10.098   89.720   8.7170   97.835   7.6954 -8.114815 11.62776     ? 
1 1 1    4   15   49 o   95.309   6.9754   69.622   8.2235  ?    45.959   12.599   87.186   10.854   78.742   11.929  111.875   7.2336 -33.13253 13.95089     ? 
1 1 1    4   15   50 o   77.045   6.8254   43.794   6.8144  ?    32.734   9.8737   53.854   9.4167   66.699   11.037   87.390   8.0336 -20.69147 13.65085     ? 
1 1 1    4   15   51 o   42.393   8.5870   14.521   5.3237  ?    10.057   7.6883   18.634   7.3791   36.237   12.748   48.549   11.507 -12.31187 17.17391     ? 
1 1 1    4   15   52 o   65.642   8.0241   33.917   6.7556  ?    32.713   10.470   34.775   8.8425   63.097   12.809   68.187   9.6683 -5.089642 16.04824     ? 
1 1 1    4   15   53 o   42.525   9.0148   15.315   5.5731  ?    16.679   7.7905   13.885   7.9760   44.538   12.520   40.512   12.974 4.025146 18.02955     ? 
1 1 1    4   15   54 o   35.439   9.7801   4.5191   6.3996  ?   -2.2708   7.3719   25.287   12.893   22.674   10.451   48.205   16.534 -25.53082 19.56022     ? 
1 1 1    4   16    0 f  405.309   8.9048  1081.56   45.506  360.000  1035.73   55.173  1179.06   80.479  392.397   10.500  418.221   14.385 -0.000000 0.000000  1.00 
1 1 1    4   16    1 o  183.561   4.6283  225.192   11.034   40.000  222.460   13.918  229.814   18.104  182.083   5.6989  185.038   7.2944 -2.955139 9.256630  0.94 
1 1 1    4   16    2 o  786.193   8.6889  4164.44   82.802   5.3000  4177.14   98.076  4132.94  154.503  788.681   9.2712  783.705   14.698 4.976379 17.37780  0.99 
1 1 1    4   16    3 o  570.505   6.9664  2182.02   46.150  297.700  2177.96   53.261  2194.28   92.450  569.656   6.9706  571.354   12.064 -1.697510 13.93273  0.99 
1 1 1    4   16    4 o  1288.28   12.774 11261.91  199.748  282.700 11365.01  237.232 11010.77  370.258  1299.90   13.606  1276.66   21.622 23.23206 25.54718  0.99 
1 1 1    4   16    5 o  324.208   5.9678  706.207   24.464  206.800  707.196   29.970  704.233   42.349  324.609   6.8834  323.808   9.7507 0.8018799 11.93554  0.94 
1 1 1    4   16    6 o  1306.03   11.741 11500.49  203.635  227.300 11403.97  309.941 11573.79  270.117  1300.80   17.764  1311.26   15.358 -10.46509 23.48271  0.99 
1 1 1    4   16    7 o  231.848   5.3175  360.852   16.532   29.200  350.711   23.339  371.065   23.421  228.576   7.6124  235.121   7.4265 -6.544388 10.63490  0.96 
1 1 1    4   16    8 o  667.486   8.0463  2984.33   67.975   34.400  2965.04   83.199  3023.06  117.889  664.470   9.3350  670.502   13.108 -6.031372 16.09261  0.98 
1 1 1    4   16    9 o  458.735   5.4795  1412.59   33.716  326.800  1412.58   47.691  1412.61   47.671  458.733   7.7509  458.738   7.7476 -0.4547119E-02 10.95909  0.94 
1 1 1    4   16   10 o  569.552   6.5158  2178.23   49.287  264.400  2177.78   65.283  2178.82   75.160  569.535   8.5458  569.570   9.8382 -0.3485107E-01 13.03158  0.97 
1 1 1    4   16   11 f   57.410   5.8141   22.109   4.4727  121.300   23.528   6.4157   20.767   6.2387   59.202   8.0794   55.617   8.3630 3.584835 11.62828  0.83 
1 1 1    4   16   12 o  528.717   6.7476  1877.12   47.845  244.300  1832.52   67.309  1922.68   68.022  522.364   9.6068  535.070   9.4780 -12.70624 13.49527  0.99 
1 1 1    4   16   13 o  852.279   8.9953  4884.08  102.829  342.900  4845.57  145.151  4922.88  145.694  848.901   12.748  855.656   12.695 -6.754395 17.99057  0.99 
1 1 1    4   16   14 o  344.287   6.4179  796.560   29.086  230.100  793.510   45.713  798.635   37.703  343.686   9.9164  344.888   8.1502 -1.202667 12.83589  0.95 
1 1 1    4   16   15 o  824.541   9.7633  4538.77  105.540  320.400  4407.95  134.739  4746.46  169.773  809.570   12.408  839.513   15.077 -29.94348 19.52651  0.98 
1 1 1    4   16   16 o  391.483   6.0045  1029.37   31.522  142.000  1055.57   44.631  1003.29   44.528  396.461   8.3929  386.506   8.5892 9.955109 12.00897  0.32 
1 1 1    4   16   17 o  760.038   7.7581  3880.60   78.283  161.300  3901.19  119.691  3865.21  103.485  761.673   11.716  758.402   10.173 3.270630 15.51617  0.98 
1 1 1    4   16   18 o  374.617   5.5622  943.423   27.639  143.600  935.031   42.260  949.695   36.536  373.124   8.4440  376.110   7.2425 -2.985809 11.12449  0.88 
1 1 1    4   16   19 o  341.553   5.4457  784.981   24.662  269.400  772.485   37.693  794.334   32.610  339.137   8.2863  343.969   7.0683 -4.832153 10.89143  0.88 
1 1 1    4   16   20 o  456.814   5.9396  1401.07   36.015  265.100  1408.09   55.107  1395.84   47.583  457.755   8.9753  455.872   7.7819 1.882813 11.87919  0.62 
1 1 1    4   16   21 o  393.213   5.2351  1038.42   27.610  191.700  1044.20   39.104  1032.67   38.990  394.306   7.3938  392.121   7.4133 2.185059 10.47019  0.87 
1 1 1    4   16   22 o  197.681   5.1516  265.592   13.455  344.100  285.246   17.980  240.579   20.284  206.120   6.5036  189.241   7.9913 16.87866 10.30329  0.52 
1 1 1    4   16   23 o  316.391   4.9553  672.342   21.026  344.500  688.958   29.878  656.040   29.594  320.267   6.9552  312.515   7.0601 7.752106 9.910597  0.75 
1 1 1    4   16   24 o  701.351   6.8527  3309.29   64.465  124.700  3309.83   91.221  3308.75   91.113  701.407   9.6962  701.295   9.6862 0.1119995 13.70547  0.98 
1 1 1    4   16   25 o  704.926   6.8824  3344.06   65.073  107.900  3352.92   92.127  3335.24   91.929  705.858   9.7307  703.993   9.7355 1.865051 13.76471  0.98 
1 1 1    4   16   26 o  208.428   4.7464  291.934   13.266  233.300  299.884   18.802  284.054   18.720  211.258   6.6356  205.597   6.7884 5.660492 9.492794  0.88 
1 1 1    4   16   27 o  466.111   6.0346  1458.56   37.319  354.900  1484.79   57.370  1439.31   49.137  469.626   9.1077  462.595   7.9192 7.031250 12.06911  0.97 
1 1 1    4   16   28 o  183.648   5.1602  227.617   12.532  ?   222.229   19.293  231.549   16.484  181.713   7.9156  185.583   6.6221 -3.869568 10.32031     ? 
1 1 1    4   16   29 o  287.557   5.9548  552.206   21.749  ?   542.203   26.647  572.167   37.643  283.892   6.9980  291.222   9.6368 -7.330231 11.90967     ? 
1 1 1    4   16   30 f  230.261   5.1805  356.046   15.841  ?   350.806   20.907  363.110   24.273  228.334   6.8265  232.188   7.7940 -3.853943 10.36091     ? 
1 1 1    4   16   31 o   35.967   7.2522   6.2064   4.3102  ?    17.101   6.8556  -0.9145   5.5426   49.326   10.672   22.608   9.8225 26.71807 14.50438     ? 
1 1 1    4   16   32 o  265.173   5.2196  472.745   18.433  ?   463.440   24.534  484.805   27.930  262.260   6.9744  268.086   7.7674 -5.826294 10.43913     ? 
1 1 1    4   16   33 o   49.693   8.0698   17.457   5.2660  ?    17.787   7.4414   17.127   7.4530   50.175   11.326   49.211   11.498 0.9636497 16.13955     ? 
1 1 1    4   16   34 o  106.553   5.1931   76.856   7.3833  ?    86.337   10.486   67.535   10.397  113.128   6.9108   99.978   7.7534 13.14928 10.38621     ? 
1 1 1    4   16   35 o  153.462   6.1043  158.031   12.452  ?   148.630   16.361  170.973   19.197  148.163   8.2329  158.760   9.0148 -10.59726 12.20851     ? 
1 1 1    4   16   36 o  116.172   5.4718   90.959   8.4180  ?    93.998   13.074   88.807   11.002  117.742   8.2784  114.603   7.1575 3.139290 10.94356     ? 
1 1 1    4   16   37 o  111.192   5.1359   83.745   7.6488  ?    89.764   10.913   77.933   10.723  115.149   7.0660  107.236   7.4553 7.912949 10.27180     ? 
1 1 1    4   16   38 o  138.724   4.9156  130.408   9.1417  ?   136.013   12.990  124.909   12.867  141.701   6.8346  135.747   7.0670 5.954224 9.831285     ? 
1 1 1    4   16   39 o   60.924   6.8914   26.660   5.2443  ?    16.948   7.3815   36.559   7.4522   48.539   11.512   73.309   7.5789 -24.76967 13.78276     ? 
1 1 1    4   16   40 o  159.470   5.3251  173.917   11.240  ?   167.899   17.184  178.415   14.858  156.839   8.1687  162.101   6.8338 -5.262299 10.65024     ? 
1 1 1    4   16   41 o  151.043   4.9802  155.446   10.075  ?   145.122   14.177  165.980   14.321  145.907   7.2441  156.178   6.8363 -10.27184 9.960474     ? 
1 1 1    4   16   42 o   49.385   8.3928   19.411   5.8673  ?    25.771   7.2826   7.6463   9.9048   61.260   8.8630   37.510   14.255 23.74987 16.78558     ? 
1 1 1    4   16   43 f   37.499   8.1479   10.005   4.5410  ?    8.1976   6.5913   11.639   6.2651   34.929   11.823   40.069   11.215 -5.139721 16.29576     ? 
1 1 1    4   16   44 o   34.981   8.3228   8.1278   4.7975  ?    4.6025   6.9815   11.282   6.6035   30.535   11.873   39.428   11.667 -8.892845 16.64567     ? 
1 1 1    4   16   45 o  139.364   5.8300  134.900   10.894  ?   135.344   15.626  134.481   15.196  139.525   8.3496  139.202   8.1389 0.3226776 11.66008     ? 
1 1 1    4   16   46 o   97.556   5.8051   66.267   7.5799  ?    72.532   10.964   60.531   10.491  102.055   8.0097   93.057   8.4050 8.998093 11.61026     ? 
1 1 1    4   16   47 o   84.218   7.2487   50.070   7.8202  ?    48.948   9.6887   52.169   13.247   83.594   8.6410   84.842   11.641 -1.248451 14.49731     ? 
1 1 1    4   16   48 o   72.744   7.4926   39.891   6.8451  ?    30.198   10.084   48.174   9.3219   62.847   12.403   82.641   8.4098 -19.79334 14.98518     ? 
1 1 1    4   16   49 o   83.107   6.5946   49.140   7.3030  ?    51.544   11.070   47.288   9.7179   84.658   9.7486   81.555   8.8838 3.102707 13.18926     ? 
1 1 1    4   16   50 o   63.944   7.1877   30.782   5.9819  ?    28.065   8.6429   33.281   8.2877   60.315   11.092   67.573   9.1441 -7.257530 14.37532     ? 
1 1 1    4   16   51 o   28.722   8.1039   4.2979   4.7403  ?    6.4940   6.9645   2.4024   6.4704   31.274   11.937   26.170   10.964 5.103603 16.20790     ? 
1 1 1    4   16   52 o   45.018   8.1175   17.128   5.9443  ?    4.3617   9.0635   26.764   7.8743   30.532   12.893   59.504   9.8661 -28.97177 16.23498     ? 
1 1 1    4   16   53 o   26.248   7.7805   2.5290   4.8118  ?    6.4229   6.7839  -1.4137   6.8262   29.895   11.682   22.601   10.280 7.293739 15.56102     ? 
1 1 1    4   17    0 o   77.127   7.3893   41.785   7.2164   0.0000   45.031   10.844   39.205   9.6677   79.854   10.656   74.400   10.240 0.000000 0.000000  0.91 
1 1 1    4   17    1 o  1061.53   9.4323  7562.30  129.952   54.100  7517.11  164.001  7638.55  213.029  1057.63   11.561  1065.42   14.907 -7.788574 18.86465  0.99 
1 1 1    4   17    2 o  201.453   4.7313  274.547   12.320   47.400  280.863   15.573  263.982   20.141  204.594   5.6749  198.312   7.5721 6.281921 9.462568  0.83 
1 1 1    4   17    3 o  371.961   7.8805  866.670   34.295   56.200  807.665   39.174  1060.28   70.959  346.844   8.4205  397.078   13.323 -50.23434 15.76101  0.88 
1 1 1    4   17    4 o  722.214   10.913  3474.45   84.317  110.800  3450.88   94.037  3571.10  190.437  716.808   9.7807  727.621   19.513 -10.81262 21.82692  0.93 
1 1 1    4   17    5 o  969.208   10.436  6313.43  127.800  138.900  6299.52  156.335  6341.46  221.889  968.130   12.039  970.287   17.049 -2.156982 20.87171  0.99 
1 1 1    4   17    6 o  538.990   9.4348  1917.85   59.206   42.000  1882.85   68.154  2025.50  119.528  529.495   9.5963  548.485   16.247 -18.98938 18.86963  0.98 
1 1 1    4   17    7 o  1053.03   11.167  7482.26  148.769   43.200  7518.88  182.539  7409.83  256.734  1057.53   12.869  1048.53   18.255 9.005493 22.33494  0.99 
1 1 1    4   17    8 o  491.426   6.4952  1621.53   42.810   51.800  1646.51   60.848  1597.03   60.242  495.176   9.1614  487.675   9.2097 7.500214 12.99038  0.81 
1 1 1    4   17    9 o  835.166   8.2612  4690.69   91.617  274.800  4708.33  121.417  4667.36  139.611  837.119   10.814  833.212   12.492 3.906799 16.52235  0.98 
1 1 1    4   17   10 o  305.910   5.2155  628.091   21.199  156.000  627.640   28.114  628.686   32.275  305.802   6.8541  306.019   7.8630 -0.2172852 10.43101  0.56 
1 1 1    4   17   11 o  940.203   9.6224  5947.19  121.341  105.000  5866.89  170.981  6028.67  172.231  933.799   13.651  946.606   13.565 -12.80646 19.24481  0.99 
1 1 1    4   17   12 o  251.596   6.0203  423.667   19.900   1.8000  432.088   31.638  418.154   25.598  253.626   9.3003  249.567   7.6472 4.058807 12.04052  0.98 
1 1 1    4   17   13 o  932.466   10.692  5854.56  131.015  334.700  5845.78  169.095  5867.73  207.234  931.998   13.527  932.934   16.561 -0.9362183 21.38308  0.98 
1 1 1    4   17   14 o  449.754   8.4610  1321.42   40.906  198.100  1296.24   45.560  1426.15   92.902  439.382   7.7307  460.127   15.053 -20.74530 16.92210  0.98 
1 1 1    4   17   15 o  570.573   9.6683  2204.20   59.155  299.900  2212.84   66.204  2169.99  131.751  573.998   8.5990  567.149   17.319 6.849854 19.33661  0.92 
1 1 1    4   17   16 o  588.914   6.6638  2323.97   52.088  164.000  2372.33   80.011  2288.39   68.621  594.146   10.040  583.682   8.7650 10.46423 13.32765  0.96 
1 1 1    4   17   17 o  538.418   6.3932  1948.41   45.676  304.200  1942.61   69.839  1952.76   60.380  537.645   9.6845  539.191   8.3488 -1.545776 12.78639  0.97 
1 1 1    4   17   18 o  387.063   5.6518  1005.59   29.028  202.100  1011.63   44.485  1001.11   38.307  388.031   8.5472  386.096   7.3970 1.934692 11.30353  0.95 
1 1 1    4   17   19 o  339.527   5.4619  777.673   24.582  302.900  751.249   37.409  797.754   32.611  334.385   8.3408  344.669   7.0540 -10.28424 10.92372  0.93 
1 1 1    4   17   20 o  293.854   6.0654  592.761   22.485   69.200  542.011   38.185  619.696   27.819  283.914   10.027  303.793   6.8271 -19.87875 12.13083  0.89 
1 1 1    4   17   21 o  573.819   6.5968  2211.12   50.265  165.400  2192.93   66.418  2235.49   76.899  571.166   8.6695  576.471   9.9454 -5.305237 13.19361  0.98 
1 1 1    4   17   22 o  638.010   6.9956  2739.19   59.262  149.200  2740.50   78.457  2737.45   90.432  638.338   9.1634  637.682   10.573 0.6557617 13.99119  0.97 
1 1 1    4   17   23 o  110.904   4.9101   82.620   7.3037   97.900   81.589   10.286   83.669   10.373  110.206   6.9583  111.602   6.9295 -1.396812 9.820156  0.86 
1 1 1    4   17   24 o   66.415   5.6441   29.772   4.9879   39.700   34.410   7.1036   25.261   7.0052   71.549   7.4021   61.281   8.5226 10.26735 11.28829  0.78 
1 1 1    4   17   25 o  359.138   5.1194  867.005   24.660  189.200  873.845   34.959  860.230   34.792  360.550   7.2289  357.727   7.2510 2.822418 10.23881  0.95 
1 1 1    4   17   26 o  564.736   6.0895  2146.81   46.125  ?   2126.86   65.093  2166.92   65.370  562.097   8.6337  567.376   8.5898 -5.278870 12.17893     ? 
1 1 1    4   17   27 o  104.826   5.4300   73.357   7.5496  ?    77.844   11.717   70.171   9.8722  107.523   8.1242  102.130   7.2067 5.393173 10.85993     ? 
1 1 1    4   17   28 o  300.935   5.3381  612.790   21.324  ?   633.900   28.481  585.863   32.167  306.954   6.9177  294.916   8.1318 12.03806 10.67619     ? 
1 1 1    4   17   29 o  330.838   5.4652  736.081   24.004  ?   728.901   31.689  745.749   36.770  329.048   7.1799  332.629   8.2416 -3.580322 10.93046     ? 
1 1 1    4   17   30 o  103.599   5.4914   72.637   7.5683  ?    70.103   11.343   74.670   10.161  101.925   8.2969  105.272   7.1960 -3.347397 10.98277     ? 
1 1 1    4   17   31 o  241.478   4.8233  393.033   15.611  ?   375.328   22.059  410.797   22.096  236.003   6.9686  246.952   6.6706 -10.94917 9.646672     ? 
1 1 1    4   17   32 o  380.441   5.2741  976.916   26.910  ?   960.364   38.054  993.472   38.059  377.197   7.5216  383.685   7.3953 -6.487976 10.54823     ? 
1 1 1    4   17   33 o  266.530   5.6790  480.319   20.299  ?   469.845   28.696  490.809   28.717  263.599   8.1162  269.461   7.9455 -5.862396 11.35798     ? 
1 1 1    4   17   34 o   83.137   5.9833   46.924   6.6184  ?    47.582   8.8544   46.090   9.9631   83.857   7.8722   82.417   9.0127 1.439445 11.96663     ? 
1 1 1    4   17   35 o  216.016   6.2223  316.701   17.807  ?   315.671   23.410  318.116   27.432  215.808   8.0872  216.224   9.4585 -0.4154205 12.44454     ? 
1 1 1    4   17   36 o  276.132   4.9376  516.196   18.285  ?   505.159   25.848  527.250   25.868  273.151   7.0552  279.114   6.9097 -5.962646 9.875210     ? 
1 1 1    4   17   37 o   95.404   5.4139   61.957   6.8996  ?    55.446   9.7369   68.523   9.7782   90.296   8.0395  100.511   7.2531 -10.21447 10.82775     ? 
1 1 1    4   17   38 o   91.840   5.4186   57.403   6.6742  ?    56.997   9.4829   57.801   9.3953   91.507   7.7262   92.172   7.5995 -0.6655884 10.83723     ? 
1 1 1    4   17   39 o  169.932   4.9165  196.150   11.206  ?   196.845   15.886  195.462   15.810  170.230   6.9575  169.634   6.9484 0.5959473 9.832939     ? 
1 1 1    4   17   40 o  112.648   5.6772   86.821   8.4820  ?    86.822   12.992   86.820   11.198  112.480   8.6116  112.815   7.4000 -0.3347855 11.35431     ? 
1 1 1    4   17   41 f  137.314   5.0547  128.463   9.2999  ?   121.331   13.111  135.684   13.194  133.425   7.3261  141.204   6.9662 -7.779510 10.10936     ? 
1 1 1    4   17   42 o  123.633   6.1940  104.447   9.7956  ?   101.943   12.093  109.225   16.704  122.013   7.3894  125.254   9.9429 -3.240540 12.38807     ? 
1 1 1    4   17   43 o   75.843   6.3040   39.634   6.3849  ?    43.200   9.5938   36.799   8.5545   78.836   9.0728   72.850   8.7547 5.985672 12.60795     ? 
1 1 1    4   17   44 o  100.054   5.8453   69.786   7.7607  ?    67.119   11.724   71.867   10.354   98.070   8.9130  102.037   7.5650 -3.967415 11.69060     ? 
1 1 1    4   17   45 o  108.817   5.8606   82.130   8.4656  ?    86.396   13.063   79.041   11.116  110.977   8.7755  106.656   7.7703 4.320999 11.72120     ? 
1 1 1    4   17   46 o   62.326   8.4420   27.668   6.5699  ?    24.299   8.1246   34.034   11.168   57.433   10.946   67.218   12.855 -9.784763 16.88403     ? 
1 1 1    4   17   47 o   40.948   8.2158   12.721   4.9282  ?    17.013   6.8538   8.1272   7.0912   47.508   10.976   34.388   12.228 13.12010 16.43168     ? 
1 1 1    4   17   48 o   52.564   8.3222   22.383   6.1991  ?    9.5772   9.2852   32.682   8.3267   37.430   13.891   67.699   9.1700 -30.26908 16.64441     ? 
1 1 1    4   17   49 o   53.832   8.0455   22.130   5.7820  ?    14.867   7.8779   30.609   8.5129   43.078   12.742   64.585   9.8269 -21.50729 16.09100     ? 
1 1 1    4   17   50 o   31.529   8.5025   6.5169   5.0339  ?    7.8807   6.9346   4.9977   7.3190   33.085   12.050   29.972   11.999 3.113682 17.00509     ? 
1 1 1    4   17   51 o   56.718   7.7946   25.372   5.7869  ?    30.617   8.3129   20.441   8.0608   63.709   9.7280   49.727   12.182 13.98252 15.58928     ? 
1 1 1    4   17   52 o   19.351   6.5277  -6.2782   4.6195  ?   -5.4538   7.1634  -6.8651   6.0442   20.731   9.7954   17.972   8.6310 2.758469 13.05538     ? 
1 1 1    4   18    0 o  763.815   10.187  3921.00  104.233  180.000  4101.02  149.209  3749.41  145.669  780.968   14.255  746.661   14.558 -0.000000 0.000000  1.00 
1 1 1    4   18    1 o  868.122   8.4941  5071.20   97.909  196.300  5104.44  129.818  5027.35  149.105  871.569   11.105  864.675   12.856 6.894165 16.98820  0.98 
1 1 1    4   18    2 o  303.370   6.1286  609.125   24.541  278.800  666.062   38.960  571.673   31.598  314.930   9.2232  291.810   8.0729 23.12030 12.25718  0.99 
1 1 1    4   18    3 f  367.779   6.6115  919.504   31.815  289.100  964.141   41.297  854.330   49.900  378.958   8.1246  356.601   10.433 22.35657 13.22307  0.90 
1 1 1    4   18    4 o  433.804   6.5673  1266.27   35.976  243.000  1271.06   44.046  1256.68   62.358  435.142   7.5466  432.466   10.750 2.676208 13.13450  0.92 
1 1 1    4   18    5 o  372.736   7.8904  911.641   31.628  340.100  897.263   35.257  970.900   71.574  365.615   7.1895  379.857   14.048 -14.24203 15.78071  0.80 
1 1 1    4   18    6 o  159.874   6.9463  165.883   11.958  236.200  162.124   13.314  181.564   27.193  155.426   6.3864  164.322   12.338 -8.896027 13.89258  0.92 
1 1 1    4   18    7 o  349.092   5.3822  817.829   24.961  299.700  815.928   33.075  820.344   38.045  348.646   7.0728  349.538   8.1148 -0.8927917 10.76450  0.88 
1 1 1    4   18    8 o  796.143   7.4111  4258.32   79.127  231.300  4151.33  110.949  4369.06  112.881  785.962   10.524  806.323   10.437 -20.36157 14.82229  0.98 
1 1 1    4   18    9 o  375.259   5.5446  948.438   27.621  255.000  967.113   36.733  924.141   41.899  379.556   7.2152  370.962   8.4207 8.594666 11.08911  0.95 
1 1 1    4   18   10 o  375.155   6.5948  946.999   32.515  147.600  937.768   51.273  953.208   42.053  373.559   10.233  376.751   8.3217 -3.192200 13.18961  0.97 
1 1 1    4   18   11 o  260.266   6.1305  457.941   20.924  120.600  440.203   32.939  469.941   27.093  255.970   9.5939  264.562   7.6348 -8.591782 12.26110  0.75 
1 1 1    4   18   12 o  683.645   7.7520  3140.96   71.070   16.500  3059.14   99.633  3225.72  101.408  674.576   11.012  692.714   10.914 -18.13721 15.50402  0.98 
1 1 1    4   18   13 o  499.612   7.0394  1686.26   44.360  277.100  1703.84   54.342  1651.15   76.798  503.710   8.0432  495.514   11.555 8.195587 14.07872  0.95 
1 1 1    4   18   14 o  685.839   7.2913  3166.73   66.378  249.100  3197.16   88.003  3126.57  101.099  689.784   9.5117  681.895   11.054 7.889099 14.58269  0.97 
1 1 1    4   18   15 o  156.643   5.0373  165.535   10.445   49.200  159.680   15.972  169.909   13.806  154.195   7.7225  159.091   6.4699 -4.895813 10.07454  0.52 
1 1 1    4   18   16 o  267.146   5.1750  477.001   18.370  177.400  495.515   28.191  463.338   24.218  271.608   7.7382  262.684   6.8734 8.923279 10.35007  0.42 
1 1 1    4   18   17 o  518.301   6.2886  1803.43   43.247   12.400  1818.03   66.323  1792.63   57.042  520.048   9.5081  516.553   8.2329 3.494934 12.57717  0.92 
1 1 1    4   18   18 o  169.139   5.0292  190.999   11.318   64.700  200.594   17.302  183.823   14.963  172.819   7.4642  165.459   6.7424 7.359650 10.05850  0.45 
1 1 1    4   18   19 o  505.424   6.6527  1717.37   45.091  277.400  1766.33   64.397  1670.28   63.157  512.495   9.3681  498.353   9.4485 14.14130 13.30542  0.96 
1 1 1    4   18   20 o  288.018   5.2431  557.295   20.079  298.300  556.803   26.690  557.937   30.477  287.907   6.9116  288.129   7.8860 -0.2227783 10.48614  0.55 
1 1 1    4   18   21 o  254.638   5.8879  441.513   18.999  108.900  453.774   23.495  418.344   32.298  259.917   6.7392  249.360   9.6566 10.55725 11.77570  0.18 
1 1 1    4   18   22 o  288.047   6.6088  559.367   24.156  357.700  561.397   29.723  555.416   41.459  288.984   7.6682  287.111   10.766 1.873260 13.21755  0.94 
1 1 1    4   18   23 f  475.763   6.0699  1525.65   38.365  336.400  1543.05   51.024  1503.01   58.192  479.001   7.9417  472.524   9.1816 6.476624 12.13971  0.94 
1 1 1    4   18   24 o  550.830   6.5171  2049.35   47.682  ?   2091.10   63.542  1995.53   72.139  557.438   8.4984  544.222   9.8826 13.21606 13.03414     ? 
1 1 1    4   18   25 o  220.663   4.7456  327.402   14.045  ?   328.977   19.816  325.812   19.911  221.199   6.6788  220.127   6.7435 1.072113 9.491119     ? 
1 1 1    4   18   26 o  106.896   4.9828   76.873   7.1442  ?    77.536   10.130   76.217   10.077  107.354   7.0349  106.436   7.0587 0.9181213 9.965651     ? 
1 1 1    4   18   27 o  364.384   5.9625  894.755   29.139  ?   903.438   41.541  886.344   40.885  366.118   8.4592  362.649   8.4052 3.468872 11.92505     ? 
1 1 1    4   18   28 o  129.424   4.9171  112.758   8.5346  ?   115.595   12.139  109.984   12.001  131.038   6.9067  127.811   7.0006 3.226509 9.834214     ? 
1 1 1    4   18   29 o  256.465   5.5903  444.048   19.214  ?   462.549   27.076  425.279   27.271  261.888   7.7080  251.042   8.0990 10.84521 11.18064     ? 
1 1 1    4   18   30 o  237.477   4.8190  380.020   15.350  ?   382.918   21.735  377.136   21.681  238.383   6.7976  236.571   6.8326 1.812302 9.638021     ? 
1 1 1    4   18   31 o  212.497   4.8336  304.659   13.768  ?   291.910   19.474  317.398   19.467  208.025   6.9794  216.968   6.6891 -8.942780 9.667272     ? 
1 1 1    4   18   32 o   69.427   7.1494   33.455   6.3677  ?    25.891   8.9042   41.372   9.1098   60.691   11.356   78.163   8.6893 -17.47159 14.29876     ? 
1 1 1    4   18   33 o   83.216   5.4776   47.009   6.0920  ?    43.006   8.6924   50.872   8.5403   79.686   8.1327   86.746   7.3400 -7.060188 10.95521     ? 
1 1 1    4   18   34 o   49.424   8.3473   17.281   5.4283  ?    18.707   8.2077   16.172   7.2372   51.193   12.138   47.656   11.462 3.537342 16.69465     ? 
1 1 1    4   18   35 o  173.088   5.3193  205.462   12.107  ?   190.149   18.668  216.580   15.907  167.244   8.3219  178.932   6.6277 -11.68750 10.63867     ? 
1 1 1    4   18   36 o  155.742   4.9669  165.119   10.306  ?   143.198   14.564  187.103   14.585  145.234   7.4765  166.249   6.5407 -21.01538 9.933704     ? 
1 1 1    4   18   37 o   55.255   7.5086   21.718   5.4089  ?    25.570   7.5284   17.607   7.7763   61.098   9.1865   49.412   11.880 11.68601 15.01721     ? 
1 1 1    4   18   38 o   35.305   7.7698   8.1308   4.2966  ?    12.513   6.2063   4.0974   5.9541   41.768   10.946   28.842   11.030 12.92564 15.53955     ? 
1 1 1    4   18   39 o  144.153   4.9560  141.506   9.5812  ?   144.689   13.591  138.361   13.509  145.782   6.9505  142.523   7.0668 3.259033 9.912083     ? 
1 1 1    4   18   40 o  199.050   5.3138  268.900   14.058  ?   280.323   21.557  260.447   18.543  202.515   7.9360  195.585   7.0685 6.930923 10.62754     ? 
1 1 1    4   18   41 o  214.877   5.3049  317.213   15.156  ?   323.203   20.266  309.613   22.831  217.510   6.9465  212.243   8.0197 5.267380 10.60987     ? 
1 1 1    4   18   42 o   88.630   6.5060   56.923   7.3862  ?    67.971   9.8349   42.631   11.186   99.485   7.3704   77.775   10.723 21.71003 13.01202     ? 
1 1 1    4   18   43 o   45.529   7.9803   15.800   5.3471  ?    6.9159   8.1508   22.512   7.0846   34.351   12.961   56.706   9.3145 -22.35544 15.96064     ? 
1 1 1    4   18   44 o   59.459   7.8622   26.126   6.0193  ?    24.069   9.2705   27.626   7.9145   56.373   12.580   62.544   9.4343 -6.171097 15.72438     ? 
1 1 1    4   18   45 f   74.659   6.2014   39.091   6.1996  ?    36.713   8.7893   41.445   8.7461   72.289   9.0649   77.030   8.4650 -4.741318 12.40277     ? 
1 1 1    4   18   46 o   52.486   9.0190   22.354   6.3276  ?    25.638   7.7552   15.815   10.944   59.873   9.6569   45.098   15.235 14.77469 18.03795     ? 
1 1 1    4   18   47 o   37.223   10.377   6.6820   7.8607  ?    0.7446   10.431   14.484   11.958   30.734   13.413   43.712   15.838 -12.97814 20.75428     ? 
1 1 1    4   18   48 o   57.710   8.0986   24.530   6.1010  ?    32.521   9.5923   19.101   7.9063   66.141   10.813   49.279   12.060 16.86232 16.19714     ? 
1 1 1    4   18   49 o   35.293   8.2834   9.0625   4.7795  ?    13.593   6.9947   5.0947   6.5461   41.244   11.952   29.342   11.472 11.90186 16.56687     ? 
1 1 1    4   18   50 o   19.600   6.4610  -4.0728   4.1709  ?   -2.8368   5.9196  -5.2913   5.8776   20.466   9.4081   18.733   8.8581 1.732449 12.92203     ? 
1 1 1    4   18   51 o   23.226   7.2538  -0.0001   4.4478  ?   -1.1607   6.5541   0.9907   6.0558   22.692   10.222   23.759   10.295 -1.066711 14.50755     ? 
1 1 1    4   19    0 o  379.055   10.356  970.451   52.416   0.0000  917.981   74.017  1023.23   74.237  368.661   15.025  389.449   14.255 0.000000 0.000000  1.00 
1 1 1    4   19    1 o  677.994   9.4554  3093.43   85.986   91.900  3082.12  121.618  3104.73  121.588  676.751   13.398  679.238   13.346 -2.487061 18.91082  0.99 
1 1 1    4   19    2 o  657.255   7.5697  2903.49   66.732  106.900  2891.20   94.259  2915.83   94.489  655.860   10.715  658.650   10.696 -2.789856 15.13944  0.96 
1 1 1    4   19    3 o  297.936   5.2008  594.702   20.567  356.700  587.609   27.115  604.311   31.558  295.870   6.8327  300.002   7.8427 -4.132294 10.40164  0.89 
1 1 1    4   19    4 o  828.690   11.803  4619.33   97.676   69.700  4613.79  106.970  4647.18  239.583  828.687   9.6238  828.693   21.554 -0.5676270E-02 23.60538  0.98 
1 1 1    4   19    5 o  275.832   7.3586  495.412   21.880  295.000  485.034   24.381  538.352   49.593  268.810   6.7620  282.855   13.072 -14.04495 14.71718  0.92 
1 1 1    4   19    6 o  201.351   5.4872  272.226   13.327   50.800  272.238   15.723  272.194   25.120  201.411   5.8200  201.291   9.3040 0.1200867 10.97431  0.93 
1 1 1    4   19    7 o  339.930   7.0460  776.589   32.120  305.000  768.128   45.700  784.851   45.155  338.092   10.078  341.768   9.8504 -3.675812 14.09209  0.94 
1 1 1    4   19    8 f   68.506   6.8329   31.266   6.1534  165.400   32.844   9.8296   30.250   7.8909   69.904   10.484   67.109   8.7664 2.795563 13.66583  0.85 
1 1 1    4   19    9 o  542.261   7.6354  1976.17   54.412  181.200  1979.42   86.058  1974.00   70.233  542.504   11.827  542.018   9.6605 0.4862061 15.27081  0.93 
1 1 1    4   19   10 o   70.404   6.8643   32.905   6.3531  349.100   35.283   10.188   31.391   8.1267   72.449   10.484   68.360   8.8632 4.089653 13.72867  0.87 
1 1 1    4   19   11 o  245.727   5.4226  405.315   17.860   24.700  384.875   24.998  426.627   25.527  239.397   7.7851  252.058   7.5504 -12.66092 10.84512  0.95 
1 1 1    4   19   12 o  437.689   6.2377  1287.24   36.618   7.1000  1289.38   51.572  1285.07   52.003  438.059   8.7771  437.318   8.8655 0.7409058 12.47538  0.85 
1 1 1    4   19   13 o  538.787   6.8408  1951.54   49.431  224.900  1994.30   70.143  1909.36   69.670  544.659   9.6014  532.915   9.7468 11.74414 13.68167  0.98 
1 1 1    4   19   14 o  189.010   5.6696  238.861   13.635  357.400  243.546   23.429  236.462   16.767  190.355   9.1764  187.664   6.6614 2.691376 11.33928  0.87 
1 1 1    4   19   15 o  151.249   5.4732  146.508   10.682  155.200  179.882   18.386  129.505   13.124  163.625   8.3776  138.872   7.0455 24.75307 10.94635  0.73 
1 1 1    4   19   16 f  214.289   5.0570  308.382   14.388  150.600  308.657   21.967  308.174   19.042  214.351   7.6404  214.228   6.6269 0.1230164 10.11391  0.16 
1 1 1    4   19   17 f   87.615   5.4909   51.106   6.4209   24.300   56.686   9.6814   46.724   8.5792   91.843   7.8590   83.387   7.6704 8.455788 10.98176  0.26 
1 1 1    4   19   18 o  354.461   6.1349  838.372   27.650  141.900  864.703   47.707  825.054   33.930  358.483   9.9218  350.440   7.2184 8.042755 12.26978  0.92 
1 1 1    4   19   19 o  209.566   4.7163  295.004   13.256   93.400  291.761   18.749  298.247   18.746  208.413   6.7071  210.720   6.6323 -2.307541 9.432575  0.95 
1 1 1    4   19   20 o  726.297   7.5693  3555.13   72.997  114.700  3559.99   96.675  3548.68  111.339  727.117   9.9125  725.478   11.442 1.639221 15.13852  0.98 
1 1 1    4   19   21 o  658.193   6.6064  2916.46   58.320   87.200  2876.06   82.190  2957.42   82.769  653.594   9.3753  662.791   9.3103 -9.197205 13.21279  0.96 
1 1 1    4   19   22 o  310.636   4.9480  648.627   20.616  ?   651.181   29.194  646.087   29.117  311.246   6.9930  310.026   7.0019 1.220520 9.895918     ? 
1 1 1    4   19   23 o  488.205   5.6912  1604.21   37.268  ?   1601.43   52.730  1606.98   52.679  487.780   8.0595  488.630   8.0377 -0.8498840 11.38244     ? 
1 1 1    4   19   24 o  241.854   5.1463  394.545   16.537  ?   400.923   22.029  386.310   25.031  244.157   6.7266  239.550   7.7904 4.606583 10.29260     ? 
1 1 1    4   19   25 o  379.394   5.2172  968.863   26.545  ?   993.482   37.688  944.629   37.393  384.189   7.3136  374.600   7.4421 9.589111 10.43430     ? 
1 1 1    4   19   26 o  200.531   5.0420  267.927   13.477  ?   246.638   17.880  295.936   20.508  191.420   6.9639  209.643   7.2932 -18.22255 10.08399     ? 
1 1 1    4   19   27 o  130.857   5.2517  115.073   9.0826  ?   117.365   14.167  113.474   11.835  131.907   8.0073  129.807   6.7973 2.100693 10.50335     ? 
1 1 1    4   19   28 o   89.627   5.5277   53.714   6.6143  ?    59.571   9.9495   49.076   8.8540   93.961   7.8946   85.294   7.7393 8.667412 11.05534     ? 
1 1 1    4   19   29 o  307.428   6.0680  636.163   23.648  ?   630.310   28.981  647.824   40.907  305.723   7.0674  309.133   9.8657 -3.409973 12.13591     ? 
1 1 1    4   19   30 o  157.592   5.0934  167.404   10.699  ?   165.694   14.320  169.566   16.098  156.735   6.8114  158.449   7.5746 -1.713837 10.18676     ? 
1 1 1    4   19   31 o   98.509   6.2466   67.045   7.8356  ?    70.173   9.7978   61.495   13.051  101.935   7.1660   95.082   10.234 6.853218 12.49329     ? 
1 1 1    4   19   32 o  108.103   6.4899   80.040   9.2226  ?    82.908   12.039   75.966   14.348  110.619   8.1142  105.587   10.131 5.032257 12.97989     ? 
1 1 1    4   19   33 o  138.908   5.8218  129.744   10.438  ?   126.644   13.020  135.318   17.460  136.817   7.0950  140.999   9.2323 -4.181549 11.64360     ? 
1 1 1    4   19   34 o  183.819   6.2341  231.286   15.161  ?   237.281   20.024  223.232   23.210  186.881   7.9883  180.757   9.5730 6.124130 12.46819     ? 
1 1 1    4   19   35 f   74.283   6.0768   37.999   5.9767  ?    31.458   8.5230   44.328   8.3835   67.815   9.3701   80.752   7.7401 -12.93714 12.15351     ? 
1 1 1    4   19   36 o   49.487   7.3234   17.758   4.8099  ?    11.092   6.9204   23.987   6.6899   39.707   11.988   59.267   8.4156 -19.56031 14.64684     ? 
1 1 1    4   19   37 o   88.412   5.5838   53.614   6.5770  ?    47.105   9.3787   59.914   9.2258   82.999   8.4245   93.825   7.3310 -10.82639 11.16763     ? 
1 1 1    4   19   38 o   77.536   5.9467   41.439   6.1413  ?    36.384   8.7650   46.314   8.6073   72.746   8.9829   82.325   7.7949 -9.579102 11.89341     ? 
1 1 1    4   19   39 o  149.133   4.9598  151.605   9.9053  ?   142.036   14.024  161.131   13.993  144.358   7.2427  153.909   6.7781 -9.550873 9.919688     ? 
1 1 1    4   19   40 o  105.821   6.1531   76.933   8.6952  ?    87.763   12.768   67.566   11.874  112.822   8.4375   98.821   8.9584 14.00102 12.30625     ? 
1 1 1    4   19   41 o   52.748   7.4674   20.023   5.1758  ?    24.630   7.4011   15.614   7.2408   59.480   9.2769   46.017   11.704 13.46311 14.93470     ? 
1 1 1    4   19   42 o  150.086   5.8496  156.076   11.764  ?   147.201   16.280  165.774   17.018  145.589   8.3370  154.583   8.2076 -8.993561 11.69920     ? 
1 1 1    4   19   43 o   68.847   6.8276   34.604   5.9099  ?    24.658   8.3762   44.463   8.3397   57.698   11.227   79.996   7.7725 -22.29836 13.65526     ? 
1 1 1    4   19   44 o   79.259   6.5728   44.835   6.8467  ?    40.447   10.442   48.144   9.0679   75.367   10.330   83.151   8.1304 -7.784042 13.14569     ? 
1 1 1    4   19   45 o   60.602   8.1167   28.363   6.2751  ?    33.588   8.3318   21.514   9.5389   68.809   9.0276   52.396   13.492 16.41278 16.23345     ? 
1 1 1    4   19   46 o   39.767   8.8770   10.300   5.8028  ?    3.1426   7.6841   19.799   8.8522   29.228   12.071   50.306   13.019 -21.07780 17.75401     ? 
1 1 1    4   19   47 o   33.368   8.1757   5.9199   4.8493  ?    14.279   7.6581   0.3243   6.2655   42.556   12.556   24.181   10.475 18.37525 16.35142     ? 
1 1 1    4   19   48 o   45.652   8.6614   16.660   5.4271  ?    19.328   7.9904   14.375   7.3944   49.052   12.196   42.252   12.301 6.800198 17.32274     ? 
1 1 1    4   19   49 o   40.259   8.8305   13.466   5.2728  ?    14.209   7.4096   12.705   7.5049   41.349   12.386   39.169   12.589 2.180401 17.66108     ? 
1 1 1    4   19   50 f   32.900   8.5228   8.2304   4.9258  ?    7.4206   6.9479   9.0488   6.9846   31.849   11.977   33.950   12.129 -2.101501 17.04560     ? 
1 1 1    4   20    0 o  369.284   8.9237  919.010   41.281  360.000  920.023   72.390  918.521   50.253  369.103   14.675  369.466   10.158 0.000000 0.000000  0.54 
1 1 1    4   20    1 o  991.412   13.982  6438.28  159.617   0.0000  7054.03  330.123  6250.41  182.349  1019.42   24.143  963.405   14.111 56.01416 27.96489  0.99 
1 1 1    4   20    2 o  746.205   11.410  3813.84   91.280  195.600  3854.45  102.339  3655.81  201.885  757.309   10.075  735.101   20.475 22.20807 22.81984  0.98 
1 1 1    4   20    3 f  330.902   7.7871  724.703   27.655  203.900  717.171   30.848  755.548   62.424  326.841   7.0366  334.963   13.894 -8.122314 15.57423  0.86 
1 1 1    4   20    4 o  116.086   6.9094   90.469   10.758  250.200   90.469   10.758   0.0000   0.0000  116.086   6.9094  ?   ?       ?      ?  0.66 
1 1 1    4   20    5 o  300.565   6.2846  608.102   24.773  191.900  612.634   31.916  601.234   39.291  302.033   7.8782  299.098   9.7939 2.935425 12.56921  0.91 
1 1 1    4   20    6 o  167.259   5.9659  188.033   13.065  330.600  188.426   16.758  187.423   20.862  167.512   7.4587  167.006   9.3132 0.5063324 11.93174  0.83 
1 1 1    4   20    7 o  262.480   6.7356  463.129   23.710  228.400  470.509   33.464  455.690   33.600  264.586   9.4293  260.374   9.6210 4.211670 13.47127  0.89 
1 1 1    4   20    8 o  116.657   5.1861   90.834   8.0151  230.900   94.858   12.459   87.992   10.469  118.837   7.8162  114.477   6.8182 4.360382 10.37211  0.84 
1 1 1    4   20    9 o  238.316   4.7180  381.343   15.080  110.200  387.149   21.359  375.572   21.295  240.127   6.6314  236.506   6.7129 3.621124 9.436053  0.48 
1 1 1    4   20   10 o  465.017   5.9541  1448.89   36.782   24.500  1424.64   48.577  1481.47   56.312  460.525   7.8642  469.509   8.9420 -8.984680 11.90816  0.98 
1 1 1    4   20   11 o  895.382   10.395  5382.33  122.257   7.4000  5525.58  194.770  5289.20  157.050  904.691   16.051  886.073   13.214 18.61761 20.79054  0.96 
1 1 1    4   20   12 o  420.398   6.1757  1187.66   34.823  206.600  1183.43   49.148  1191.93   49.347  419.645   8.7317  421.150   8.7357 -1.505371 12.35135  0.93 
1 1 1    4   20   13 o  320.707   5.6944  691.224   24.490  284.600  677.787   34.707  704.549   34.563  317.594   8.1474  323.819   7.9577 -6.224060 11.38880  0.58 
1 1 1    4   20   14 o  112.263   4.8782   84.634   7.3444  117.600   86.579   10.472   82.750   10.303  113.532   6.8768  110.993   6.9208 2.539764 9.756399  0.93 
1 1 1    4   20   15 o  337.057   5.0003  763.207   22.604  357.500  749.896   31.912  776.610   32.022  334.104   7.1211  340.011   7.0216 -5.906891 10.00066  0.82 
1 1 1    4   20   16 o  141.531   4.7708  134.563   9.0554  228.700  136.505   12.776  132.602   12.837  142.560   6.6813  140.503   6.8118 2.057205 9.541520  0.67 
1 1 1    4   20   17 f  318.930   5.3362  683.632   22.590  189.800  683.576   34.522  683.674   29.874  318.869   8.0716  318.991   6.9823 -0.1216431 10.67250  0.89 
1 1 1    4   20   18 o  397.197   5.7117  1061.14   30.114  268.000  1060.07   46.006  1061.94   39.832  396.942   8.6411  397.452   7.4718 -0.5093994 11.42349  0.92 
1 1 1    4   20   19 f  203.434   5.1186  277.643   13.836   52.900  282.214   21.137  274.216   18.302  204.866   7.6923  202.003   6.7548 2.862946 10.23715  0.78 
1 1 1    4   20   20 o  332.519   5.4174  743.361   23.943  ?   741.619   31.777  745.650   36.416  332.131   7.1331  332.907   8.1555 -0.7757874 10.83479     ? 
1 1 1    4   20   21 o  112.827   5.2611   85.063   7.9160  ?    90.834   11.989   80.603   10.540  116.185   7.6932  109.470   7.1784 6.715134 10.52214     ? 
1 1 1    4   20   22 o  198.097   5.1327  264.530   13.508  ?   260.471   20.489  267.651   17.964  196.703   7.7657  199.491   6.7137 -2.788040 10.26546     ? 
1 1 1    4   20   23 o  272.083   5.8237  494.252   20.181  ?   513.046   34.745  484.683   24.792  275.764   9.3935  268.402   6.8865 7.362122 11.64738     ? 
1 1 1    4   20   24 o  341.213   5.4485  784.592   24.702  ?   781.711   37.555  786.789   32.795  340.558   8.2216  341.869   7.1518 -1.311554 10.89692     ? 
1 1 1    4   20   25 o  158.035   5.3854  168.396   11.411  ?   162.840   16.147  173.939   16.127  155.417   7.7459  160.654   7.4841 -5.237350 10.77085     ? 
1 1 1    4   20   26 o   78.298   6.0761   42.151   6.1720  ?    38.212   9.8192   44.724   7.9357   75.141   9.7426   81.456   7.2633 -6.315689 12.15216     ? 
1 1 1    4   20   27 o   63.282   7.6748   27.442   5.8929  ?    28.259   10.547   27.071   7.1055   63.263   12.868   63.301   8.3687 -0.3844070E-01 15.34961     ? 
1 1 1    4   20   28 o   31.441   7.8249   5.9495   4.0811  ?    6.5131   5.3479   5.1637   6.3149   31.861   10.650   31.020   11.467 0.8407249 15.64976     ? 
1 1 1    4   20   29 o   33.760   7.8964   6.5844   4.2055  ?    3.7826   5.3928   10.932   6.7180   27.799   10.529   39.722   11.771 -11.92316 15.79284     ? 
1 1 1    4   20   30 o  137.770   4.8792  128.133   9.0107  ?   134.509   12.873  122.008   12.617  141.142   6.7997  134.397   6.9992 6.745438 9.758311     ? 
1 1 1    4   20   31 o   88.359   6.1234   53.018   7.2525  ?    50.762   10.243   55.287   10.270   86.451   8.8332   90.267   8.4827 -3.815613 12.24676     ? 
1 1 1    4   20   32 o   33.741   7.5587   7.5733   3.9594  ?    4.8016   5.7178   10.127   5.4881   29.597   10.917   37.884   10.458 -8.286171 15.11747     ? 
1 1 1    4   20   33 o   36.603   7.4226   8.0114   4.7667  ?   -2.3368   6.9737   17.086   6.5304   24.148   10.734   49.057   10.255 -24.90925 14.84522     ? 
1 1 1    4   20   34 o  146.207   11.487  152.446   22.267  ?   152.361   34.083  152.510   29.413  145.492   17.465  146.922   14.925 -1.429932 22.97375     ? 
1 1 1    4   20   35 o   77.127   5.8949   40.928   6.0454  ?    35.661   8.6874   45.873   8.4179   72.170   8.9744   82.085   7.6457 -9.914665 11.78971     ? 
1 1 1    4   20   36 o  151.319   4.9882  156.512   10.053  ?   135.653   14.233  177.280   14.202  141.062   7.5224  161.576   6.5531 -20.51402 9.976410     ? 
1 1 1    4   20   37 o  214.080   4.9015  312.185   14.048  ?   290.168   19.850  334.278   19.884  206.402   7.1701  221.758   6.6849 -15.35638 9.803002     ? 
1 1 1    4   20   38 o  135.154   5.0914  125.016   9.1903  ?   113.236   13.104  136.419   12.893  128.741   7.5886  141.566   6.7898 -12.82526 10.18277     ? 
1 1 1    4   20   39 o   60.203   7.4192   26.013   5.7026  ?    17.559   7.8575   35.421   8.2892   48.815   12.069   71.591   8.6324 -22.77652 14.83843     ? 
1 1 1    4   20   40 o  125.189   5.9003  108.443   9.8919  ?   106.477   14.315  110.240   13.685  123.982   8.6082  126.397   8.0719 -2.415108 11.80069     ? 
1 1 1    4   20   41 o   28.288   8.1108   2.9767   4.8093  ?    1.8660   7.0975   3.9197   6.5395   27.592   11.515   28.984   11.426 -1.391809 16.22160     ? 
1 1 1    4   20   42 o   44.591   8.9637   13.268   5.5702  ?    8.5446   6.8575   22.430   9.5500   35.107   12.058   54.075   13.267 -18.96842 17.92730     ? 
1 1 1    4   20   43 o   42.989   8.8122   13.985   5.4519  ?    11.220   8.0466   16.333   7.4126   39.357   13.061   46.620   11.834 -7.262989 17.62447     ? 
1 1 1    4   20   44 o   66.771   7.0944   32.492   6.0990  ?    25.931   8.5015   39.449   8.7546   58.855   11.178   74.686   8.7392 -15.83078 14.18879     ? 
1 1 1    4   20   45 o   85.411   9.6513   56.650   9.0917  ?    57.269   10.510   54.806   18.122   89.882   8.7178   80.941   17.222 8.941528 19.30259     ? 
1 1 1    4   20   46 o   80.774   6.1114   46.688   6.6194  ?    46.957   9.4837   46.432   9.2433   80.947   8.7348   80.602   8.5498 0.3451691 12.22281     ? 
1 1 1    4   20   47 o   52.698   9.0332   22.414   6.2701  ?    23.769   9.5877   21.402   8.2881   53.688   13.366   51.708   12.155 1.980259 18.06638     ? 
1 1 1    4   20   48 o   31.070   7.7004   4.9711   4.8895  ?   -4.6047   7.1218   13.509   6.7248   21.448   10.017   40.692   11.698 -19.24325 15.40083     ? 
1 1 1    4   20   49 o   31.777   8.1445   6.5712   4.9367  ?    0.6355   7.0419   12.308   6.9227   24.974   10.956   38.580   12.054 -13.60644 16.28906     ? 
1 1 1    4   20   50 o   28.131   8.1886   4.8339   4.9851  ?    4.2337   7.2458   5.3733   6.8691   27.700   11.604   28.562   11.557 -0.8617153 16.37711     ? 
1 1 1    4   21    0 o  109.684   10.210   85.293   14.189  360.000   89.116   19.471   80.963   20.719  112.845   13.356  106.523   15.446 -0.000000 0.000000  0.24 
1 1 1    4   21    1 o  334.336   6.3752  747.656   28.076   59.500  770.006   44.383  732.746   36.250  338.419   9.7777  330.254   8.1835 8.165527 12.75041  0.29 
1 1 1    4   21    2 f  418.045   5.7567  1175.01   31.906  335.200  1180.33   42.097  1167.83   48.909  419.215   7.4866  416.876   8.7469 2.338806 11.51340  0.96 
1 1 1    4   21    3 o  729.149   7.5510  3576.42   73.066   79.200  3578.12   96.575  3574.14  111.736  729.508   9.8698  728.789   11.431 0.7196045 15.10204  0.98 
1 1 1    4   21    4 o  309.220   5.2908  641.941   21.699  107.400  640.581   28.616  643.780   33.285  308.867   6.9074  309.572   8.0161 -0.7041016 10.58159  0.73 
1 1 1    4   21    5 f  477.826   6.8763  1542.03   41.507  216.700  1556.30   50.911  1513.73   71.682  481.339   7.8856  474.313   11.267 7.025330 13.75266  0.96 
1 1 1    4   21    6 o  328.578   5.3715  727.000   23.398   5.1000  737.793   30.952  712.607   35.743  331.471   6.9619  325.686   8.1821 5.785217 10.74310  0.95 
1 1 1    4   21    7 f  372.759   5.5718  938.269   27.517  124.800  967.117   36.505  900.312   41.874  379.482   7.1720  366.036   8.5289 13.44598 11.14356  0.87 
1 1 1    4   21    8 o  427.160   6.2035  1226.38   35.542  152.600  1215.32   50.126  1237.56   50.404  425.222   8.7886  429.097   8.7575 -3.874969 12.40700  0.93 
1 1 1    4   21    9 o  365.165   5.9014  896.232   28.905  338.900  894.202   40.808  898.276   40.947  364.751   8.3412  365.580   8.3506 -0.8290710 11.80284  0.98 
1 1 1    4   21   10 o  236.202   5.4949  374.914   17.408  324.000  374.783   24.550  375.047   24.689  236.162   7.7502  236.242   7.7916 -0.8061218E-01 10.98972  0.66 
1 1 1    4   21   11 o  279.775   6.1768  523.523   22.803  178.300  541.468   35.874  511.357   29.539  283.717   9.4268  275.833   7.9840 7.884583 12.35353  0.95 
1 1 1    4   21   12 o  465.655   5.5552  1457.20   34.696  205.500  1462.10   49.128  1452.32   49.009  466.437   7.8525  464.873   7.8599 1.563965 11.11036  0.94 
1 1 1    4   21   13 o  228.297   4.7203  350.096   14.454   7.3000  346.304   20.449  353.881   20.431  227.060   6.7145  229.534   6.6363 -2.474625 9.440609  0.89 
1 1 1    4   21   14 o  392.991   5.6397  1040.79   29.433   44.400  1056.75   39.138  1020.02   44.655  396.538   7.3584  389.444   8.5487 7.094147 11.27947  0.93 
1 1 1    4   21   15 f  185.314   4.6936  230.786   11.662  113.800  238.646   16.518  222.974   16.467  188.466   6.5343  182.162   6.7398 6.304260 9.387298  0.69 
1 1 1    4   21   16 o   64.562   5.6784   28.017   4.9014  156.600   31.186   7.0484   25.050   6.8203   68.102   7.7163   61.022   8.3329 7.080002 11.35687  0.39 
1 1 1    4   21   17 o  457.845   5.9874  1411.40   36.390  183.000  1404.22   55.517  1416.81   48.186  456.712   9.0627  458.977   7.8272 -2.264313 11.97482  0.96 
1 1 1    4   21   18 o  153.348   4.7270  158.144   9.7150  ?   165.844   13.762  150.495   13.716  157.079   6.5321  149.618   6.8346 7.461044 9.454070     ? 
1 1 1    4   21   19 o   97.732   5.4811   63.898   7.1324  ?    61.272   9.4500   67.376   10.873   95.428   7.3829  100.036   8.1031 -4.607536 10.96213     ? 
1 1 1    4   21   20 o  399.211   5.6773  1070.65   30.092  ?   1091.20   46.141  1055.43   39.696  402.428   8.5481  395.995   7.4736 6.432678 11.35450     ? 
1 1 1    4   21   21 o  386.213   5.2259  1004.10   27.071  ?   999.724   38.296  1008.48   38.273  385.368   7.4089  387.059   7.3721 -1.691406 10.45178     ? 
1 1 1    4   21   22 o  328.815   5.0201  727.860   22.141  ?   726.605   31.330  729.113   31.293  328.530   7.1098  329.100   7.0892 -0.5703125 10.04025     ? 
1 1 1    4   21   23 o  302.442   5.3084  617.907   21.332  ?   627.333   28.417  605.737   32.289  305.199   6.9418  299.685   8.0329 5.513733 10.61677     ? 
1 1 1    4   21   24 o  193.027   5.0876  253.014   13.020  ?   265.716   17.417  236.928   19.601  198.642   6.5372  187.411   7.7975 11.23083 10.17523     ? 
1 1 1    4   21   25 o  230.099   4.7687  356.772   14.716  ?   363.240   20.836  350.333   20.788  232.189   6.6903  228.010   6.7973 4.179367 9.537465     ? 
1 1 1    4   21   26 o  240.439   5.9632  395.312   18.025  ?   378.231   31.189  403.879   22.087  236.131   9.8474  244.747   6.7281 -8.616318 11.92643     ? 
1 1 1    4   21   27 o  211.856   5.1235  301.846   14.472  ?   293.036   19.312  313.131   21.855  208.407   6.9086  215.305   7.5679 -6.898804 10.24697     ? 
1 1 1    4   21   28 o  171.022   5.2309  197.727   11.855  ?   198.026   15.612  197.320   18.219  171.277   6.7955  170.767   7.9542 0.5103607 10.46176     ? 
1 1 1    4   21   29 o  272.614   4.9012  502.188   17.921  ?   509.003   25.413  495.446   25.276  274.462   6.9031  270.766   6.9597 3.696350 9.802495     ? 
1 1 1    4   21   30 o  188.465   5.5287  240.777   13.975  ?   237.959   19.749  243.603   19.779  187.350   7.8589  189.580   7.7783 -2.229645 11.05731     ? 
1 1 1    4   21   31 o   75.782   6.1517   38.356   6.1922  ?    45.343   9.5749   33.333   8.1184   81.593   8.7489   69.970   8.6504 11.62367 12.30340     ? 
1 1 1    4   21   32 o   70.914   7.2886   34.248   6.8038  ?    35.951   10.811   33.131   8.7551   72.220   11.160   69.607   9.3774 2.613449 14.57712     ? 
1 1 1    4   21   33 o  218.713   6.3837  333.106   18.201  ?   299.823   28.481  356.083   23.664  208.720   10.173  228.707   7.7142 -19.98648 12.76748     ? 
1 1 1    4   21   34 o  148.581   5.3330  152.150   10.459  ?   137.450   15.785  163.657   13.965  141.872   8.2950  155.290   6.7048 -13.41850 10.66591     ? 
1 1 1    4   21   35 o   81.814   6.2065   47.515   6.5650  ?    37.675   9.9871   55.003   8.7115   73.793   10.090   89.835   7.2298 -16.04209 12.41299     ? 
1 1 1    4   21   36 o   58.616   7.5350   24.963   5.6315  ?    20.144   8.5812   28.608   7.4635   52.628   12.366   64.604   8.6132 -11.97529 15.06992     ? 
1 1 1    4   21   37 o  200.150   4.9061  273.147   13.168  ?   276.495   18.849  269.955   18.404  201.327   6.9802  198.972   6.8960 2.354980 9.812127     ? 
1 1 1    4   21   38 o   60.041   7.3574   25.631   5.7874  ?    23.430   8.0788   27.951   8.2948   56.808   11.000   63.274   9.7736 -6.465763 14.71477     ? 
1 1 1    4   21   39 o   72.117   7.0310   36.499   6.7650  ?    35.729   10.026   37.143   9.1661   71.242   10.492   72.991   9.3624 -1.749214 14.06199     ? 
1 1 1    4   21   40 o   36.083   8.9840   8.2515   5.1591  ?    11.104   8.9650   6.8389   6.3083   39.732   13.778   32.433   11.533 7.298279 17.96809     ? 
1 1 1    4   21   41 o   54.270   8.0947   22.183   5.7611  ?    18.094   8.6968   25.380   7.6904   48.642   13.056   59.898   9.5721 -11.25693 16.18941     ? 
1 1 1    4   21   42 o   77.598   6.8463   42.184   7.0684  ?    39.303   9.3129   46.098   10.856   74.664   9.2993   80.532   10.050 -5.868118 13.69254     ? 
1 1 1    4   21   43 o   96.089   6.5057   67.194   8.1380  ?    57.246   12.457   74.601   10.749   88.941   10.442  103.238   7.7622 -14.29717 13.01142     ? 
1 1 1    4   21   44 o   75.453   7.2334   40.825   7.2874  ?    36.429   9.8145   46.226   10.880   70.918   10.318   79.988   10.141 -9.070404 14.46679     ? 
1 1 1    4   21   45 o   51.865   8.8760   21.212   6.0916  ?    19.498   8.2220   23.298   9.0699   49.603   12.393   54.128   12.710 -4.524521 17.75204     ? 
1 1 1    4   21   46 f   55.298   8.1997   24.047   5.8872  ?    23.177   8.2422   24.953   8.4119   54.190   11.684   56.407   11.508 -2.216751 16.39939     ? 
1 1 1    4   21   47 o   23.493   7.1484  -0.8608   4.6275  ?  -11.2715   7.8550   4.6728   5.7268   19.357   9.4247   27.629   10.750 -8.272354 14.29673     ? 
1 1 1    4   21   48 o   33.939   6.8062   3.6593   4.7553  ?    20.417   7.0510 -10.3213   6.4403   50.687   10.707   17.192   8.4059 33.49467 13.61236     ? 
1 1 1    4   21   49 o   14.445   5.0732 -11.3932   3.6899  ?   -7.4384   5.4302 -14.7859   5.0295   16.310   7.9169   12.580   6.3461 3.729568 10.14646     ? 
1 1 1    4   22    0 o  185.596   8.1302  232.395   18.771  180.000  239.166   33.121  229.191   22.782  187.158   13.350  184.034   9.2834 0.000000 0.000000  0.85 
1 1 1    4   22    1 o  508.281   6.6380  1737.76   45.254   83.600  1729.00   64.076  1746.49   63.922  506.997   9.4225  509.565   9.3525 -2.568542 13.27599  0.93 
1 1 1    4   22    2 o  547.533   6.8772  2016.91   50.506  283.300  2029.40   71.633  2004.56   71.221  549.219   9.7240  545.847   9.7277 3.371887 13.75446  0.96 
1 1 1    4   22    3 o  375.943   6.4893  977.273   30.628  127.100  1033.25   37.858  871.217   52.110  392.170   7.1970  359.716   10.800 32.45413 12.97865  0.92 
1 1 1    4   22    4 f  253.908   7.1393  406.159   19.795  216.200  387.795   22.045  482.598   44.977  240.275   6.8404  267.541   12.534 -27.26596 14.27865  0.23 
1 1 1    4   22    5 o  690.577   8.2490  3181.01   71.954  359.600  3119.73   87.638  3307.77  126.043  680.984   9.5947  700.170   13.421 -19.18628 16.49802  0.89 
1 1 1    4   22    6 o  303.272   5.6546  618.121   23.001  141.200  610.197   32.429  626.143   32.628  301.314   8.0239  305.230   7.9696 -3.916168 11.30916  0.86 
1 1 1    4   22    7 o  341.120   6.4668  780.707   29.017   80.600  792.144   45.909  773.098   37.445  343.104   9.9757  339.136   8.2317 3.968384 12.93352  0.89 
1 1 1    4   22    8 o  403.697   5.7041  1097.61   30.556  279.100  1110.85   40.499  1080.12   46.556  406.598   7.4260  400.796   8.6603 5.801331 11.40818  0.95 
1 1 1    4   22    9 o  168.667   5.4739  191.252   12.380  262.800  196.113   17.483  186.363   17.533  170.822   7.6306  166.512   7.8504 4.310303 10.94785  0.78 
1 1 1    4   22   10 o  278.421   4.8219  520.845   18.007   41.900  523.494   25.479  518.201   25.452  279.130   6.8055  277.713   6.8329 1.416870 9.643854  0.93 
1 1 1    4   22   11 o  471.894   6.0408  1499.64   37.851   22.000  1486.83   57.638  1509.35   50.190  470.014   9.1427  473.774   7.8980 -3.760742 12.08169  0.92 
1 1 1    4   22   12 o  211.926   4.6926  301.805   13.336   99.200  310.164   18.912  293.536   18.808  214.850   6.5625  209.003   6.7093 5.847382 9.385145  0.86 
1 1 1    4   22   13 o  412.463   5.3087  1143.84   29.368  149.600  1129.83   41.468  1157.94   41.599  409.924   7.5419  415.001   7.4733 -5.076874 10.61746  0.95 
1 1 1    4   22   14 o  221.174   4.7122  328.767   13.979  ?   326.119   19.748  331.425   19.790  220.281   6.6839  222.068   6.6441 -1.787582 9.424377     ? 
1 1 1    4   22   15 o  322.067   4.9653  697.470   21.449  ?   701.496   30.362  693.458   30.305  322.996   7.0083  321.137   7.0356 1.859192 9.930550     ? 
1 1 1    4   22   16 o  179.330   5.0575  215.888   12.068  ?   219.763   18.332  212.925   16.031  180.715   7.5631  177.945   6.7166 2.770035 10.11502     ? 
1 1 1    4   22   17 o   56.018   6.7710   22.120   4.8248  ?    28.545   6.7665   15.474   6.8817   65.117   7.7471   46.920   11.107 18.19740 13.54209     ? 
1 1 1    4   22   18 f  261.491   5.1751  459.406   17.970  ?   454.534   23.735  465.950   27.507  259.933   6.8079  263.050   7.7961 -3.117065 10.35015     ? 
1 1 1    4   22   19 o  230.018   4.7372  355.970   14.615  ?   355.223   20.663  356.717   20.676  229.776   6.7043  230.259   6.6946 -0.4836273 9.474483     ? 
1 1 1    4   22   20 o  273.571   4.8358  503.804   17.744  ?   499.805   25.118  507.789   25.070  272.483   6.8727  274.660   6.8050 -2.177734 9.671683     ? 
1 1 1    4   22   21 o  352.885   5.1160  839.140   24.215  ?   845.681   34.305  832.645   34.186  354.259   7.2196  351.511   7.2507 2.748352 10.23202     ? 
1 1 1    4   22   22 o   73.207   6.4550   36.451   6.2960  ?    32.217   9.0164   40.480   8.7954   68.992   9.7434   77.421   8.4698 -8.428787 12.91009     ? 
1 1 1    4   22   23 o  309.058   5.4032  648.337   22.151  ?   673.436   29.568  616.231   33.441  316.074   6.9745  302.043   8.2545 14.03128 10.80646     ? 
1 1 1    4   22   24 o  167.181   4.7598  188.461   10.671  ?   183.945   15.060  193.016   15.123  165.160   6.7983  169.202   6.6637 -4.041412 9.519558     ? 
1 1 1    4   22   25 o  242.173   5.1481  394.921   16.578  ?   403.592   25.275  388.373   21.962  244.403   7.7101  239.944   6.8240 4.459412 10.29623     ? 
1 1 1    4   22   26 o  177.762   5.2315  214.173   12.254  ?   210.028   19.110  217.068   15.969  176.165   8.0876  179.358   6.6380 -3.192947 10.46293     ? 
1 1 1    4   22   27 o  207.279   4.7806  290.191   13.290  ?   295.091   18.843  285.341   18.747  209.029   6.7208  205.529   6.8005 3.499359 9.561177     ? 
1 1 1    4   22   28 o  157.633   5.5981  168.348   11.833  ?   165.214   16.490  171.674   16.990  156.131   7.8741  159.136   7.9596 -3.004761 11.19626     ? 
1 1 1    4   22   29 o   43.260   7.8764   13.005   4.5899  ?    10.628   6.0525   16.224   7.0414   38.845   11.076   47.675   11.202 -8.829483 15.75277     ? 
1 1 1    4   22   30 o  174.326   5.6101  206.575   13.107  ?   195.928   18.423  217.489   18.653  169.730   8.0922  178.922   7.7724 -9.191940 11.22019     ? 
1 1 1    4   22   31 o  157.353   5.3195  169.531   11.035  ?   161.329   17.027  175.471   14.489  153.831   8.2522  160.875   6.7148 -7.044220 10.63898     ? 
1 1 1    4   22   32 f  202.602   5.5858  279.854   15.172  ?   274.966   21.661  284.563   21.259  200.806   8.0421  204.399   7.7543 -3.593124 11.17161     ? 
1 1 1    4   22   33 o   30.840   7.4493   5.8288   3.8804  ?    2.6326   5.6366   8.7083   5.3501   26.454   10.551   35.225   10.519 -8.770201 14.89869     ? 
1 1 1    4   22   34 o   86.142   5.6847   51.090   6.4981  ?    42.654   9.1855   59.543   9.1940   78.834   8.6868   93.450   7.3350 -14.61573 11.36943     ? 
1 1 1    4   22   35 o  141.006   4.9590  135.351   9.3752  ?   140.677   13.348  130.166   13.171  143.770   6.9218  138.241   7.1032 5.528931 9.918001     ? 
1 1 1    4   22   36 o  105.094   5.3824   75.736   7.5839  ?    75.049   10.856   76.391   10.599  104.590   7.7388  105.598   7.4829 -1.007591 10.76487     ? 
1 1 1    4   22   37 f   80.598   5.9513   45.312   6.3669  ?    38.846   9.1384   51.412   8.8757   74.750   9.1145   86.446   7.6548 -11.69563 11.90256     ? 
1 1 1    4   22   38 o  143.062   5.3963  139.156   10.222  ?   111.278   13.694  174.240   15.362  126.880   8.0467  159.245   7.1923 -32.36541 10.79252     ? 
1 1 1    4   22   39 o  104.454   6.0132   76.445   8.2466  ?    75.027   12.976   77.406   10.681  103.189   9.3753  105.719   7.5325 -2.530128 12.02642     ? 
1 1 1    4   22   40 f  133.852   5.7321  128.196   9.9747  ?   104.834   15.109  146.243   13.280  122.002   9.2333  145.702   6.7952 -23.70010 11.46424     ? 
1 1 1    4   22   41 o   47.420   6.8023   13.509   5.4067  ?   -3.2806   7.1445   36.011   8.2711   23.190   10.536   71.650   8.6064 -48.46028 13.60458     ? 
1 1 1    4   22   42 o   42.897   8.9827   12.489   5.7264  ?    22.077   9.3170   6.6679   7.2595   53.153   13.142   32.641   12.249 20.51202 17.96544     ? 
1 1 1    4   22   43 o   98.257   5.7826   67.955   7.6114  ?    69.363   11.087   66.699   10.468   99.124   8.3388   97.389   8.0137 1.735649 11.56524     ? 
1 1 1    4   22   44 o   46.175   9.7834   15.565   6.7582  ?    8.5210   8.5502   27.293   11.032   35.089   13.266   57.262   14.383 -22.17320 19.56684     ? 
1 1 1    4   22   45 o   74.999   6.9514   41.004   6.9354  ?    47.438   10.659   36.280   9.1331   79.940   9.9409   70.058   9.7193 9.881546 13.90275     ? 
1 1 1    4   22   46 f   36.734   9.5438   10.442   5.8881  ?    12.370   10.344   9.5184   7.1616   38.672   14.598   34.796   12.297 3.875683 19.08765     ? 
1 1 1    4   22   47 o   55.350   8.7061   25.257   6.2644  ?    27.725   9.4682   23.335   8.3543   57.536   12.616   53.164   12.000 4.372131 17.41213     ? 
1 1 1    4   22   48 o   33.370   8.6479   9.1686   5.4466  ?    3.6877   8.3877   13.165   7.1620   28.212   12.170   38.529   12.289 -10.31693 17.29572     ? 
1 1 1    4   23    0 o  176.480   8.3764  215.494   18.136  180.000  203.609   31.930  221.155   22.036  172.210   14.038  180.750   9.1426 0.000000 0.000000  0.16 
1 1 1    4   23    1 o  302.211   4.9023  613.736   19.870  121.900  624.595   28.153  602.959   28.047  304.879   6.8846  299.543   6.9809 5.335144 9.804601  0.95 
1 1 1    4   23    2 o  625.562   6.3911  2633.38   53.625  220.400  2625.09   75.784  2641.70   75.891  624.574   9.0462  626.551   9.0305 -1.976868 12.78217  0.98 
1 1 1    4   23    3 o  299.547   5.0717  606.694   19.679   20.900  617.460   24.915  588.839   32.085  303.189   6.1267  295.905   8.0841 7.283600 10.14344  0.83 
1 1 1    4   23    4 o  319.398   5.0692  678.349   21.051  184.500  657.038   26.482  714.926   34.694  312.735   6.3133  326.060   7.9328 -13.32480 10.13844  0.56 
1 1 1    4   23    5 o  315.236   5.0589  661.542   20.734   53.100  642.833   26.101  693.539   34.134  309.333   6.2907  321.139   7.9245 -11.80576 10.11783  0.93 
1 1 1    4   23    6 o  383.228   6.1395  988.144   28.537  281.400  988.041   33.790  988.400   53.290  383.465   6.5696  382.991   10.374 0.4748230 12.27897  0.96 
1 1 1    4   23    7 o   86.075   5.4259   48.236   6.0836  112.800   43.685   7.5994   56.356   10.151   80.620   7.0277   91.530   8.2687 -10.91045 10.85174  0.83 
1 1 1    4   23    8 f  273.702   5.1948  505.102   18.824   48.200  513.191   24.818  494.147   28.883  276.345   6.6957  271.058   7.9442 5.287567 10.38952  0.95 
1 1 1    4   23    9 o  157.202   4.7256  166.085   9.9636  ?   165.555   14.150  166.605   14.032  156.951   6.7214  157.452   6.6443 -0.5009155 9.451159     ? 
1 1 1    4   23   10 o  394.914   5.6522  1046.07   29.641  ?   1071.32   45.474  1027.42   39.085  398.962   8.4978  390.865   7.4551 8.097626 11.30449     ? 
1 1 1    4   23   11 o  247.801   5.0805  411.059   16.749  ?   427.391   25.572  398.789   22.164  252.055   7.5638  243.548   6.7849 8.506699 10.16097     ? 
1 1 1    4   23   12 o  100.843   5.2498   67.622   7.0588  ?    59.564   9.4301   77.890   10.645   94.089   7.4723  107.597   7.3761 -13.50867 10.49967     ? 
1 1 1    4   23   13 o  246.988   4.7525  410.262   15.744  ?   410.767   22.294  409.759   22.237  247.140   6.7256  246.837   6.7164 0.3024597 9.504953     ? 
1 1 1    4   23   14 o  372.124   5.5486  934.316   27.428  ?   946.744   36.488  918.170   41.590  375.083   7.2527  369.164   8.3993 5.918304 11.09727     ? 
1 1 1    4   23   15 o  120.876   5.1763   98.286   8.3274  ?    98.823   12.599   97.869   11.097  121.142   7.7539  120.609   6.8596 0.5324631 10.35263     ? 
1 1 1    4   23   16 o  145.154   4.7652  141.768   9.2772  ?   140.362   13.108  143.178   13.132  144.432   6.7665  145.877   6.7113 -1.445389 9.530321     ? 
1 1 1    4   23   17 o   92.951   5.6869   58.685   6.9790  ?    61.053   9.2064   55.487   10.701   95.218   7.2085   90.684   8.7977 4.533936 11.37377     ? 
1 1 1    4   23   18 o  188.970   5.3696  240.729   13.609  ?   241.291   19.123  240.151   19.370  189.201   7.5354  188.739   7.6515 0.4622955 10.73910     ? 
1 1 1    4   23   19 o  295.734   5.2729  590.067   20.719  ?   586.663   31.487  592.666   27.515  294.872   7.9610  296.596   6.9163 -1.723969 10.54575     ? 
1 1 1    4   23   20 o  224.146   4.8167  338.520   14.481  ?   337.247   20.472  339.795   20.487  223.723   6.8222  224.570   6.8014 -0.8467407 9.633332     ? 
1 1 1    4   23   21 o  204.155   5.1266  281.727   13.918  ?   285.675   18.581  276.681   21.006  205.870   6.7291  202.440   7.7362 3.430649 10.25321     ? 
1 1 1    4   23   22 o  405.861   6.1191  1114.70   33.309  ?   1132.91   47.317  1096.81   46.898  409.160   8.6217  402.562   8.6855 6.598663 12.23815     ? 
1 1 1    4   23   23 o  437.858   5.4754  1295.59   32.157  ?   1302.77   45.603  1288.49   45.351  439.064   7.7436  436.652   7.7433 2.412628 10.95089     ? 
1 1 1    4   23   24 o  198.861   5.9906  266.588   15.687  ?   274.877   24.819  261.074   20.244  201.244   9.1948  196.479   7.6815 4.764450 11.98125     ? 
1 1 1    4   23   25 o  171.598   5.2466  200.462   11.873  ?   191.725   18.335  206.771   15.580  168.211   8.1266  174.986   6.6382 -6.774170 10.49316     ? 
1 1 1    4   23   26 o  186.505   4.7705  235.049   11.932  ?   241.382   16.989  228.884   16.762  188.993   6.7018  184.017   6.7910 4.976196 9.541039     ? 
1 1 1    4   23   27 o  194.199   5.2117  256.728   13.379  ?   262.702   17.615  248.583   20.569  197.067   6.6640  191.332   8.0150 5.734772 10.42346     ? 
1 1 1    4   23   28 o  136.545   6.3218  130.501   10.603  ?   136.066   12.828  118.503   18.837  141.753   6.7471  131.338   10.693 10.41464 12.64350     ? 
1 1 1    4   23   29 o   48.892   7.7406   17.029   5.2676  ?    8.4798   7.4010   25.806   7.4990   36.350   12.524   61.433   9.1007 -25.08386 15.48120     ? 
1 1 1    4   23   30 o   37.505   7.5270   9.4758   4.3953  ?    15.700   6.1853   3.1271   6.2470   46.910   10.127   28.099   11.139 18.81061 15.05407     ? 
1 1 1    4   23   31 o  126.304   6.4455  108.828   10.696  ?   112.286   17.031  106.576   13.745  127.686   9.9444  124.922   8.2031 2.764465 12.89110     ? 
1 1 1    4   23   32 o  148.024   4.9452  149.212   9.8164  ?   145.572   13.872  152.865   13.893  146.189   7.0745  149.859   6.9119 -3.669922 9.890488     ? 
1 1 1    4   23   33 o  108.249   5.1691   79.890   7.4996  ?    76.937   10.658   82.785   10.555  106.227   7.4805  110.271   7.1360 -4.044273 10.33827     ? 
1 1 1    4   23   34 f  121.174   5.0559  100.230   8.2168  ?   100.313   11.691  100.149   11.551  121.212   7.1907  121.137   7.1093 0.7503510E-01 10.11179     ? 
1 1 1    4   23   35 o  291.275   5.0356  581.168   19.672  ?   573.588   27.794  588.777   27.848  289.337   7.1618  293.213   7.0809 -3.875549 10.07126     ? 
1 1 1    4   23   36 o  143.827   4.9973  141.814   9.6339  ?   148.755   13.704  135.034   13.546  147.365   6.9333  140.290   7.1986 7.075333 9.994553     ? 
1 1 1    4   23   37 o  116.932   5.6983   95.756   8.8255  ?   103.204   11.913   86.696   13.139  122.384   7.2572  111.479   8.7872 10.90533 11.39657     ? 
1 1 1    4   23   38 o  146.391   5.1680  149.045   10.052  ?   125.947   14.187  172.332   14.245  134.588   7.8588  158.193   6.7135 -23.60512 10.33595     ? 
1 1 1    4   23   39 o   23.507   7.4517  -1.5122   4.4420  ?   -3.1766   8.4273  -0.8719   5.2271   25.559   11.544   21.456   9.4255 4.102335 14.90349     ? 
1 1 1    4   23   40 o   97.784   5.7191   67.505   7.4256  ?    61.295   10.945   72.801   10.107   93.230   8.7528  102.339   7.3633 -9.109642 11.43810     ? 
1 1 1    4   23   41 o  116.491   6.1022   96.101   9.4937  ?    96.816   12.887   95.251   14.039  117.267   8.1930  115.715   9.0455 1.551132 12.20436     ? 
1 1 1    4   23   42 o   69.568   8.0661   37.377   6.8829  ?    31.554   11.273   40.838   8.6910   63.230   13.689   75.905   8.5364 -12.67517 16.13222     ? 
1 1 1    4   23   43 o   35.099   8.9013   9.0530   5.4176  ?    11.236   7.4451   6.5959   7.8981   37.859   12.563   32.339   12.613 5.519684 17.80261     ? 
1 1 1    4   23   44 o   31.147   8.6027   6.0360   5.2397  ?    7.3774   7.0051   4.3323   7.8945   32.449   12.061   29.845   12.271 2.603973 17.20538     ? 
1 1 1    4   23   45 o   32.039   8.5168   6.6319   5.1134  ?    11.345   7.7028   2.9185   6.8373   37.221   12.779   26.857   11.262 10.36379 17.03365     ? 
1 1 1    4   23   46 o   37.531   8.8778   9.5277   5.5417  ?    20.342   9.1848   3.3374   6.9490   47.907   13.639   27.156   11.369 20.75055 17.75558     ? 
1 1 1    4   24    0 o  507.712   8.1624  1737.50   55.499  ?   1676.31   78.201  1799.58   78.777  498.657   11.707  516.768   11.378 0.000000 0.000000     ? 
1 1 1    4   24    1 o  380.279   5.1844  972.566   26.444  ?   972.645   37.431  972.487   37.363  380.294   7.3381  380.265   7.3254 0.2905273E-01 10.36870     ? 
1 1 1    4   24    2 o  367.613   5.1207  908.807   25.247  ?   924.425   35.811  893.372   35.600  370.759   7.2011  364.467   7.2823 6.291870 10.24149     ? 
1 1 1    4   24    3 o  464.079   6.4001  1450.82   39.836  ?   1432.12   56.318  1469.55   56.356  461.072   9.1066  467.085   8.9954 -6.012878 12.80026     ? 
1 1 1    4   24    4 o  167.403   4.8824  190.002   10.555  ?   194.458   13.330  182.511   17.284  170.119   5.8417  164.686   7.8248 5.432831 9.764884     ? 
1 1 1    4   24    5 o  249.531   5.7852  416.095   18.228  ?   410.145   22.218  428.345   31.878  246.979   6.7068  252.083   9.4282 -5.103149 11.57032     ? 
1 1 1    4   24    6 o  231.525   5.6029  363.400   15.647  ?   366.783   18.505  354.914   29.307  233.620   5.9054  229.430   9.5236 4.189850 11.20590     ? 
1 1 1    4   24    7 o  262.761   4.9617  465.460   16.896  ?   468.478   21.344  460.395   27.651  264.007   6.0275  261.514   7.8831 2.493073 9.923387     ? 
1 1 1    4   24    8 o  175.804   5.0564  208.926   11.734  ?   213.794   15.391  202.171   18.133  178.314   6.4351  173.294   7.8011 5.020462 10.11273     ? 
1 1 1    4   24    9 o  150.716   4.8811  151.797   9.5356  ?   148.960   11.975  156.713   15.763  148.862   5.9977  152.571   7.7025 -3.709579 9.762251     ? 
1 1 1    4   24   10 o  286.503   4.8683  552.243   18.708  ?   549.001   26.469  555.479   26.445  285.660   6.9082  287.346   6.8614 -1.686432 9.736610     ? 
1 1 1    4   24   11 o  288.855   5.2463  562.658   20.128  ?   554.637   30.564  568.800   26.745  286.955   7.9411  290.756   6.8580 -3.800812 10.49250     ? 
1 1 1    4   24   12 f  316.208   4.9447  672.934   20.972  ?   673.022   29.665  672.846   29.652  316.229   6.9938  316.188   6.9918 0.4095459E-01 9.889311     ? 
1 1 1    4   24   13 o   76.038   5.5552   39.277   5.5987  ?    32.430   7.9297   46.082   7.9058   69.344   8.5256   82.732   7.1244 -13.38740 11.11046     ? 
1 1 1    4   24   14 o  123.093   5.1418  101.473   8.4294  ?   106.911   12.832   97.344   11.180  125.952   7.5954  120.233   6.9326 5.718811 10.28354     ? 
1 1 1    4   24   15 o   41.513   7.5590   12.112   4.2465  ?    10.820   5.9842   13.423   6.0269   39.371   10.939   43.655   10.435 -4.283684 15.11798     ? 
1 1 1    4   24   16 o  276.439   5.2092  512.707   19.143  ?   497.537   25.269  533.138   29.325  271.746   6.9327  281.132   7.7768 -9.386871 10.41833     ? 
1 1 1    4   24   17 o   83.999   5.6856   47.018   6.3460  ?    43.429   8.3146   52.025   9.8217   80.230   7.7265   87.768   8.3430 -7.538528 11.37119     ? 
1 1 1    4   24   18 o  147.925   5.0670  146.894   9.9912  ?   153.508   15.122  141.769   13.310  150.830   7.4749  145.020   6.8427 5.809952 10.13395     ? 
1 1 1    4   24   19 o  293.478   5.2727  582.237   20.565  ?   587.246   27.365  575.737   31.173  295.066   6.9143  291.889   7.9623 3.177490 10.54546     ? 
1 1 1    4   24   20 o  155.929   5.1127  165.248   10.578  ?   173.048   14.170  155.430   15.897  160.199   6.5946  151.659   7.8149 8.539703 10.22548     ? 
1 1 1    4   24   21 o  214.950   4.7579  311.736   13.717  ?   313.474   19.464  310.021   19.336  215.545   6.7323  214.356   6.7251 1.188797 9.515829     ? 
1 1 1    4   24   22 o  133.230   5.4708  120.092   9.7740  ?   123.660   13.889  116.593   13.757  135.202   7.6588  131.258   7.8140 3.943298 10.94153     ? 
1 1 1    4   24   23 o  260.526   5.2349  460.735   18.108  ?   447.686   27.417  470.830   24.116  257.069   7.9516  263.983   6.8108 -6.914063 10.46971     ? 
1 1 1    4   24   24 o  246.301   4.8258  410.256   15.937  ?   397.287   22.528  423.249   22.548  242.373   6.9296  250.230   6.7180 -7.856705 9.651514     ? 
1 1 1    4   24   25 o  187.484   5.1610  237.668   12.813  ?   241.701   19.832  234.778   16.787  188.697   7.8359  186.271   6.7189 2.425186 10.32204     ? 
1 1 1    4   24   26 o   79.574   5.9124   42.988   6.2530  ?    43.935   9.5501   42.277   8.2729   80.265   8.8707   78.883   7.8190 1.382629 11.82479     ? 
1 1 1    4   24   27 o  115.754   6.2351   90.269   8.9858  ?    88.218   10.801   94.880   16.196  114.022   7.0621  117.486   10.278 -3.464249 12.47012     ? 
1 1 1    4   24   28 o   70.392   6.5989   33.950   6.2272  ?    32.500   8.6806   35.488   8.9383   68.833   9.4022   71.951   9.2617 -3.118256 13.19776     ? 
1 1 1    4   24   29 o  139.327   5.2699  132.637   9.7334  ?   128.573   14.813  135.725   12.912  137.272   8.0453  141.382   6.8088 -4.109497 10.53977     ? 
1 1 1    4   24   30 o   89.077   5.7073   53.845   6.7439  ?    57.198   10.458   51.458   8.8234   91.327   8.5377   86.827   7.5763 4.500130 11.41455     ? 
1 1 1    4   24   31 f   63.461   7.2270   29.442   5.7414  ?    35.224   7.6572   22.018   8.6772   71.798   7.9513   55.124   12.070 16.67419 14.45395     ? 
1 1 1    4   24   32 o   37.017   7.8992   9.4850   4.3993  ?    6.0622   6.2039   12.947   6.2392   31.699   11.420   42.335   10.917 -10.63602 15.79835     ? 
1 1 1    4   24   33 o  223.846   4.8729  342.423   14.629  ?   337.084   20.722  347.728   20.655  222.067   6.9570  225.626   6.8251 -3.558853 9.745871     ? 
1 1 1    4   24   34 o  122.725   5.0631  103.337   8.3300  ?    99.735   11.794  106.922   11.767  120.538   7.2946  124.911   7.0233 -4.372482 10.12614     ? 
1 1 1    4   24   35 o  129.913   5.4257  116.341   9.3615  ?   116.438   14.262  116.269   12.409  129.710   8.1974  130.116   7.1102 -0.4054413 10.85136     ? 
1 1 1    4   24   36 o   38.428   8.1446   10.823   4.7608  ?    14.704   6.5044   6.3438   6.9871   44.489   10.969   32.367   12.042 12.12252 16.28922     ? 
1 1 1    4   24   37 o   58.668   6.8474   25.027   5.1441  ?    30.910   7.2669   19.118   7.2829   66.592   8.1359   50.744   11.016 15.84815 13.69488     ? 
1 1 1    4   24   38 o   73.089   6.4351   37.056   6.2625  ?    42.554   9.5718   32.941   8.2809   77.731   9.1807   68.447   9.0199 9.283958 12.87025     ? 
1 1 1    4   24   39 o   34.967   9.5574   7.4734   6.3659  ?    0.6494   12.154   10.053   7.4729   32.767   14.384   37.167   12.589 -4.400146 19.11486     ? 
1 1 1    4   24   40 o   15.343   5.3950 -14.9593   4.3983  ?  -21.7206   6.9514 -10.4454   5.6798   14.715   7.4276   15.970   7.8266 -1.255334 10.79004     ? 
1 1 1    4   24   41 o   31.158   8.7890   4.7058   5.7153  ?    0.8182   8.4762   7.9470   7.7394   28.036   12.164   34.279   12.690 -6.243145 17.57809     ? 
1 1 1    4   24   42 o   20.562   6.6226  -6.2032   4.2944  ?    2.3235   6.4835 -12.8679   5.7320   26.198   10.975   14.926   7.4148 11.27164 13.24529     ? 
1 1 1    4   24   43 o   46.336   9.9822   17.635   6.5107  ?    15.498   8.0298   21.736   11.124   43.241   12.881   49.432   15.253 -6.191250 19.96431     ? 
1 1 1    4   24   44 o   17.700   6.0908  -9.7661   4.6371  ?   -7.6140   6.1717 -12.5562   7.0271   18.000   8.6639   17.401   8.5631 0.5985985 12.18156     ? 
1 1 1    4   24   45 o   34.143   9.2693   8.7828   6.3050  ?    3.3151   9.1415   13.744   8.7075   29.056   12.619   39.230   13.580 -10.17428 18.53852     ? 
1 1 1    4   25    0 o  659.594   9.3579  2938.81   82.711  ?   2974.54  117.057  2903.20  116.885  663.627   13.162  655.561   13.305 -0.000000 0.000000     ? 
1 1 1    4   25    1 o  110.157   5.2086   81.615   7.6458  ?    82.276   11.507   81.093   10.231  110.533   7.7617  109.781   6.9478 0.7520447 10.41712     ? 
1 1 1    4   25    2 o  202.146   5.0375  275.116   13.537  ?   274.191   20.541  275.825   17.998  201.798   7.5890  202.494   6.6265 -0.6957397 10.07492     ? 
1 1 1    4   25    3 o  144.974   4.7057  141.388   9.1502  ?   141.222   12.968  141.553   12.913  144.888   6.6727  145.060   6.6368 -0.1722412 9.411317     ? 
1 1 1    4   25    4 o  265.294   4.9539  474.008   17.043  ?   475.083   21.528  472.203   27.898  265.815   6.0380  264.773   7.8555 1.041901 9.907876     ? 
1 1 1    4   25    5 o   89.890   5.6057   55.278   6.5809  ?    58.662   8.5511   50.362   10.306   93.369   6.8280   86.412   8.8923 6.957420 11.21135     ? 
1 1 1    4   25    6 o  306.387   5.0922  634.162   20.234  ?   640.750   25.615  623.231   32.998  308.663   6.1871  304.111   8.0897 4.552216 10.18449     ? 
1 1 1    4   25    7 o  335.755   7.6993  756.498   25.950  ?   753.261   28.441  772.592   63.416  334.626   6.3366  336.885   14.034 -2.258453 15.39861     ? 
1 1 1    4   25    8 o  136.004   5.4619  124.621   9.9626  ?   123.345   13.965  125.943   14.217  135.297   7.6953  136.710   7.7532 -1.412888 10.92383     ? 
1 1 1    4   25    9 o   75.364   5.6718   37.287   5.5835  ?    34.161   7.0172   42.680   9.2183   71.207   7.3471   79.521   8.6426 -8.314323 11.34352     ? 
1 1 1    4   25   10 o  223.786   5.0599  336.490   15.065  ?   330.332   19.985  344.594   22.926  221.482   6.7272  226.091   7.5601 -4.609421 10.11975     ? 
1 1 1    4   25   11 o  102.469   5.4092   71.168   7.3627  ?    67.937   11.068   73.733   9.8614  100.328   8.2245  104.610   7.0282 -4.281898 10.81838     ? 
1 1 1    4   25   12 o  247.552   4.7597  412.794   15.804  ?   414.509   22.340  411.076   22.361  248.070   6.7139  247.035   6.7485 1.035156 9.519435     ? 
1 1 1    4   25   13 o   21.612   6.2204  -0.2780   3.1628  ?   -4.7952   4.5896   3.8073   4.3646   16.964   7.9608   26.261   9.5604 -9.297474 12.44088     ? 
1 1 1    4   25   14 o   50.916   6.7686   18.252   4.4594  ?    13.116   6.3438   23.270   6.2699   43.125   10.948   58.706   7.9625 -15.58178 13.53729     ? 
1 1 1    4   25   15 o  158.111   5.1291  169.185   10.754  ?   172.228   14.250  165.160   16.390  159.844   6.6464  156.377   7.8139 3.466660 10.25827     ? 
1 1 1    4   25   16 o   96.704   5.4594   63.401   6.9908  ?    64.686   9.2346   61.676   10.699   97.916   7.0314   95.493   8.3535 2.422844 10.91882     ? 
1 1 1    4   25   17 o  118.957   5.1740   95.736   8.1894  ?    97.165   10.959   93.930   12.323  120.017   6.8080  117.896   7.7930 2.120880 10.34797     ? 
1 1 1    4   25   18 o   55.937   7.0670   21.729   5.1616  ?    19.796   7.4464   23.516   7.1611   52.982   10.844   58.892   9.0657 -5.909664 14.13402     ? 
1 1 1    4   25   19 o  106.552   5.3500   76.995   7.5883  ?    78.670   10.192   74.912   11.367  107.915   7.0409  105.189   8.0569 2.726730 10.69990     ? 
1 1 1    4   25   20 o  293.444   4.9224  581.907   19.374  ?   583.775   27.431  580.048   27.368  293.915   6.9582  292.973   6.9645 0.9416504 9.844836     ? 
1 1 1    4   25   21 o  236.130   5.1414  378.298   16.128  ?   369.455   24.402  385.157   21.490  233.518   7.7908  238.741   6.7111 -5.222916 10.28279     ? 
1 1 1    4   25   22 o   36.485   7.7161   8.9256   4.1435  ?    12.168   6.1587   6.2441   5.6005   41.393   10.931   31.578   10.894 9.815611 15.43223     ? 
1 1 1    4   25   23 o  102.791   5.3377   71.176   7.3193  ?    67.032   9.7558   76.513   11.070   99.429   7.3152  106.153   7.7751 -6.723991 10.67542     ? 
1 1 1    4   25   24 o   85.979   5.9745   51.042   6.7191  ?    46.893   10.494   53.925   8.7471   82.811   9.4482   89.148   7.3152 -6.336655 11.94906     ? 
1 1 1    4   25   25 o  126.584   4.8992  108.715   8.3160  ?   105.462   11.713  112.021   11.809  124.658   7.0053  128.509   6.8508 -3.851082 9.798359     ? 
1 1 1    4   25   26 o   81.481   8.1412   52.878   7.2870  ?    61.773   8.7988   33.455   13.002   95.391   6.8769   67.572   14.759 27.81983 16.28230     ? 
1 1 1    4   25   27 o   19.973   6.7182  -5.6538   3.8378  ?   -5.6711   4.3204  -5.5890   8.3561   15.555   7.4233   24.390   11.200 -8.835180 13.43633     ? 
1 1 1    4   25   28 o  150.655   5.2516  154.937   10.489  ?   154.021   16.069  155.617   13.846  150.070   7.9829  151.240   6.8257 -1.170258 10.50317     ? 
1 1 1    4   25   29 o   74.288   6.2947   37.015   6.1958  ?    45.827   9.5896   30.701   8.1176   81.732   8.7475   66.844   9.0541 14.88880 12.58950     ? 
1 1 1    4   25   30 o  106.941   5.7058   78.502   8.0963  ?    79.840   10.751   76.750   12.306  108.167   7.4103  105.716   8.6784 2.451134 11.41169     ? 
1 1 1    4   25   31 o  104.892   5.2099   75.346   7.3284  ?    73.961   10.391   76.716   10.337  103.908   7.4558  105.877   7.2788 -1.969215 10.41975     ? 
1 1 1    4   25   32 o   79.784   5.6946   44.209   6.0181  ?    52.167   8.5289   36.318   8.4929   87.185   7.2934   72.384   8.7477 14.80100 11.38929     ? 
1 1 1    4   25   33 o   45.392   7.3063   14.740   4.5821  ?    8.6305   6.3378   21.430   6.6323   35.253   11.586   55.532   8.9042 -20.27889 14.61252     ? 
1 1 1    4   25   34 o   83.770   5.6569   48.845   6.3347  ?    52.293   8.8512   45.224   9.0700   86.951   7.5893   80.589   8.3909 6.362488 11.31390     ? 
1 1 1    4   25   35 o   35.278   6.9365   6.1298   4.3518  ?   -3.2253   5.7838   18.336   6.6067   20.584   9.4015   49.973   10.202 -29.38992 13.87298     ? 
1 1 1    4   25   36 o  111.735   5.2962   86.577   7.9158  ?    79.501   11.200   93.639   11.189  107.016   7.8027  116.453   7.1635 -9.437202 10.59239     ? 
1 1 1    4   25   37 o   29.165   7.0870   1.0600   4.2658  ?    12.625   6.5427  -7.4914   5.6261   40.951   11.460   17.379   8.3410 23.57239 14.17399     ? 
1 1 1    4   25   38 f   65.982   7.3515   30.374   6.1428  ?    44.457   9.8093   21.287   7.8790   78.953   9.2628   53.010   11.418 25.94291 14.70305     ? 
1 1 1    4   25   39 o   36.190   9.2324   9.2180   5.8785  ?    4.3273   10.064   11.751   7.2423   33.024   13.741   39.357   12.334 -6.332867 18.46487     ? 
1 1 1    4   25   40 o   50.127   8.5019   19.518   6.2913  ?    31.136   9.0870   8.8219   8.7188   64.745   10.464   35.508   13.403 29.23707 17.00383     ? 
1 1 1    4   25   41 o   29.728   8.4790   3.6698   5.3245  ?    0.0029   7.0577   8.5141   8.1120   24.911   10.947   34.545   12.951 -9.634708 16.95807     ? 
1 1 1    4   25   42 o   42.357   9.0724   13.986   5.8411  ?    8.0555   7.6237   22.416   9.0894   33.208   12.533   51.506   13.120 -18.29799 18.14481     ? 
1 1 1    4   25   43 o   79.241   7.0894   48.066   7.3827  ?    50.047   9.7102   45.352   11.366   82.262   8.8005   76.221   11.117 6.041023 14.17886     ? 
1 1 1    4   25   44 o   20.049   6.7214  -4.9855   4.6415  ?   -4.9410   7.6955  -5.0110   5.8191   21.635   10.201   18.462   8.7545 3.173258 13.44276     ? 
1 1 1    4   26    0 o  426.157   7.6311  1226.76   43.552  ?   1246.55   62.104  1207.60   61.091  429.544   10.795  422.770   10.789 0.000000 0.000000     ? 
1 1 1    4   26    1 o  373.490   5.1544  940.204   25.820  ?   954.907   36.615  925.662   36.415  376.403   7.2525  370.576   7.3262 5.827454 10.30881     ? 
1 1 1    4   26    2 o  176.983   4.6995  211.161   11.131  ?   228.475   15.804  194.117   15.680  184.217   6.3962  169.749   6.8868 14.46780 9.398929     ? 
1 1 1    4   26    3 o  107.997   4.8809   78.579   7.0700  ?    79.454   10.002   77.705   9.9949  108.601   6.8664  107.394   6.9386 1.207085 9.761796     ? 
1 1 1    4   26    4 o   79.654   6.0782   42.953   6.4786  ?    40.618   9.3066   45.149   9.0240   77.525   8.9501   81.784   8.2264 -4.258606 12.15634     ? 
1 1 1    4   26    5 o  181.246   4.8298  220.940   11.351  ?   219.871   14.310  222.754   18.639  180.760   5.9023  181.733   7.6467 -0.9732361 9.659634     ? 
1 1 1    4   26    6 o  162.011   4.8907  177.808   10.244  ?   180.517   12.927  173.236   16.793  163.783   5.8845  160.238   7.8134 3.545212 9.781406     ? 
1 1 1    4   26    7 o  277.374   5.5350  513.984   17.878  ?   508.795   20.626  529.660   35.848  275.005   5.5919  279.744   9.5539 -4.739166 11.07007     ? 
1 1 1    4   26    8 o  218.317   5.0888  318.770   14.756  ?   303.917   19.368  339.318   22.780  212.367   6.7996  224.266   7.5729 -11.89893 10.17758     ? 
1 1 1    4   26    9 o  278.887   5.0093  524.602   18.122  ?   524.999   22.895  523.934   29.656  279.222   6.1131  278.552   7.9374 0.6704102 10.01857     ? 
1 1 1    4   26   10 f  352.492   5.2808  841.278   24.128  ?   849.164   30.518  828.128   39.407  354.998   6.4091  349.986   8.3945 5.012207 10.56151     ? 
1 1 1    4   26   11 o  239.273   5.6783  379.750   17.345  ?   410.109   29.970  364.461   21.268  246.074   9.0803  232.472   6.8208 13.60231 11.35669     ? 
1 1 1    4   26   12 o  191.385   5.0613  247.089   12.861  ?   247.962   19.645  246.434   17.015  191.597   7.6444  191.174   6.6354 0.4227448 10.12251     ? 
1 1 1    4   26   13 o  209.124   4.7091  294.968   13.203  ?   283.846   18.611  306.238   18.734  205.137   6.7638  213.112   6.5539 -7.975235 9.418209     ? 
1 1 1    4   26   14 f   64.976   7.2336   29.989   5.8114  ?    32.172   7.3206   26.269   9.5562   68.976   7.9127   60.975   12.111 8.001217 14.46716     ? 
1 1 1    4   26   15 o  163.710   5.0840  181.814   11.026  ?   186.196   14.601  175.998   16.821  166.116   6.5532  161.303   7.7746 4.813232 10.16800     ? 
1 1 1    4   26   16 o   54.815   7.0392   20.902   5.0413  ?    18.627   7.2024   23.087   7.0588   51.318   10.805   58.312   9.0249 -6.994324 14.07838     ? 
1 1 1    4   26   17 o  254.709   5.1874  440.045   17.559  ?   448.253   23.428  429.525   26.523  257.585   6.7808  251.833   7.8522 5.751892 10.37479     ? 
1 1 1    4   26   18 f  288.569   5.2717  564.250   20.226  ?   567.610   26.935  559.907   30.628  289.739   6.9307  287.400   7.9453 2.339203 10.54336     ? 
1 1 1    4   26   19 o  156.431   4.7547  165.501   9.9761  ?   165.988   14.173  165.023   14.045  156.655   6.7452  156.207   6.7032 0.4476624 9.509478     ? 
1 1 1    4   26   20 o  107.609   5.3293   78.861   7.6295  ?    75.926   11.420   81.227   10.253  105.706   8.0547  109.512   6.9804 -3.805809 10.65853     ? 
1 1 1    4   26   21 o  203.594   4.7601  280.729   12.998  ?   277.215   18.432  284.204   18.331  202.308   6.7927  204.879   6.6705 -2.570450 9.520286     ? 
1 1 1    4   26   22 f  127.773   4.9808  110.755   8.5352  ?   112.816   12.093  108.709   12.049  128.969   6.9906  126.577   7.0967 2.391441 9.961505     ? 
1 1 1    4   26   23 o  108.233   5.6226   80.955   7.9485  ?    74.295   12.460   85.525   10.321  104.207   8.9143  112.260   6.8547 -8.053513 11.24510     ? 
1 1 1    4   26   24 o  234.749   5.6065  375.509   17.649  ?   386.404   25.202  365.022   24.725  238.108   7.8910  231.390   7.9665 6.717255 11.21305     ? 
1 1 1    4   26   25 o  239.246   5.9972  387.975   18.024  ?   381.233   21.866  402.268   31.838  236.846   6.8830  241.647   9.8230 -4.800568 11.99446     ? 
1 1 1    4   26   26 o   31.319   8.3929   5.3324   4.6590  ?    6.5476   5.4909   2.2083   8.8040   31.717   10.791   30.921   12.858 0.7962589 16.78588     ? 
1 1 1    4   26   27 o  157.438   5.9179  169.783   11.758  ?   169.410   20.388  169.970   14.393  156.758   9.6968  158.118   6.7866 -1.360641 11.83583     ? 
1 1 1    4   26   28 o   64.293   7.1267   28.529   6.1337  ?    30.948   8.9815   26.414   8.3968   66.851   10.017   61.736   10.140 5.115440 14.25333     ? 
1 1 1    4   26   29 o   63.153   7.2016   29.529   5.6661  ?    35.841   7.5586   21.433   8.5609   72.257   7.7990   54.050   12.109 18.20727 14.40321     ? 
1 1 1    4   26   30 o  124.982   5.0288  107.175   8.4114  ?   115.876   11.945   98.618   11.846  130.118   6.8444  119.846   7.3694 10.27174 10.05757     ? 
1 1 1    4   26   31 o   84.884   5.9897   50.235   6.7542  ?    46.754   10.043   53.109   9.1261   81.963   9.1357   87.805   7.7489 -5.841782 11.97941     ? 
1 1 1    4   26   32 o   48.543   7.5066   17.295   4.7489  ?    16.684   6.5804   17.958   6.8601   47.647   10.573   49.439   10.659 -1.791985 15.01327     ? 
1 1 1    4   26   33 o   84.720   6.1301   48.550   6.8432  ?    40.616   8.7574   60.993   10.967   76.179   8.5707   93.262   8.7668 -17.08305 12.26028     ? 
1 1 1    4   26   34 o   29.820   8.0306   1.8969   4.4987  ?   -2.1490   5.4168   10.891   8.0765   20.693   9.3095   38.946   13.088 -18.25306 16.06126     ? 
1 1 1    4   26   35 o   54.132   7.3556   21.754   5.1674  ?    26.838   7.1851   16.306   7.4370   61.825   8.6646   46.439   11.889 15.38596 14.71126     ? 
1 1 1    4   26   36 o   73.714   6.4571   38.218   6.3473  ?    43.353   9.6073   34.240   8.4554   78.035   9.1787   69.392   9.0845 8.643616 12.91425     ? 
1 1 1    4   26   37 o   67.869   6.6018   33.101   5.9535  ?    28.413   8.4653   37.689   8.3745   62.750   10.058   72.987   8.5544 -10.23657 13.20368     ? 
1 1 1    4   26   38 o   35.484   8.4375   9.3171   5.0431  ?    4.1039   8.0713   12.656   6.4590   30.405   12.443   40.562   11.399 -10.15738 16.87496     ? 
1 1 1    4   26   39 o   38.218   8.5850   11.541   4.9367  ?    11.765   7.2652   11.348   6.7287   38.500   12.388   37.936   11.889 0.5632935 17.16995     ? 
1 1 1    4   26   40 o   21.571   7.0812  -4.7788   4.9783  ?   -1.6089   7.0840  -7.8719   6.9975   23.587   10.625   19.555   9.3634 4.031487 14.16238     ? 
1 1 1    4   26   41 o   27.484   7.4250   1.8618   4.6085  ?   -6.8403   6.5673   10.305   6.4687   19.150   9.1425   35.819   11.702 -16.66882 14.85003     ? 
1 1 1    4   26   42 o   35.325   10.021   9.4754   7.2392  ?    8.8178   10.239   10.133   10.236   34.730   14.090   35.920   14.252 -1.190300 20.04129     ? 
1 1 1    4   27    0 o  239.968   6.7565  389.882   21.661  ?   400.957   31.118  379.471   30.172  243.283   9.5697  236.652   9.5405 0.000000 0.000000     ? 
1 1 1    4   27    1 o  203.831   4.6954  280.131   12.837  ?   283.318   18.153  276.944   18.154  204.997   6.6021  202.665   6.6783 2.331406 9.390830     ? 
1 1 1    4   27    2 o   85.533   5.1970   49.386   5.9610  ?    48.027   8.3988   50.764   8.4618   84.343   7.4241   86.724   7.2744 -2.381378 10.39394     ? 
1 1 1    4   27    3 o  210.231   4.6905  297.997   13.226  ?   301.719   18.738  294.301   18.670  211.544   6.6039  208.917   6.6627 2.626404 9.380989     ? 
1 1 1    4   27    4 o   37.591   7.3552   9.7808   3.9094  ?    7.1370   5.4494   12.584   5.6116   32.959   10.739   42.223   10.053 -9.263767 14.71036     ? 
1 1 1    4   27    5 f  241.740   4.9678  397.373   15.527  ?   406.302   19.638  382.480   25.361  245.597   5.9614  237.884   7.9484 7.713486 9.935515     ? 
1 1 1    4   27    6 o  202.435   4.9824  282.268   12.954  ?   298.607   16.413  255.277   21.096  210.565   5.8115  194.305   8.0947 16.26012 9.964777     ? 
1 1 1    4   27    7 o  211.540   4.8557  300.427   13.348  ?   296.007   16.845  307.885   21.884  209.610   5.9915  213.470   7.6429 -3.859344 9.711409     ? 
1 1 1    4   27    8 o  300.843   5.1049  614.571   19.888  ?   624.800   25.169  597.568   32.450  304.471   6.1629  297.215   8.1400 7.255920 10.20984     ? 
1 1 1    4   27    9 o  166.806   4.8780  188.104   10.544  ?   188.962   13.314  186.661   17.269  167.458   5.9275  166.155   7.7488 1.302795 9.755975     ? 
1 1 1    4   27   10 o  228.715   5.1297  351.987   15.562  ?   343.880   20.433  363.188   24.016  225.707   6.7493  231.723   7.7268 -6.016846 10.25948     ? 
1 1 1    4   27   11 o  131.234   5.4580  116.462   9.6038  ?   120.991   13.755  112.154   13.415  133.730   7.6685  128.739   7.7687 4.990982 10.91602     ? 
1 1 1    4   27   12 o  186.747   4.7183  235.513   11.814  ?   244.408   16.782  226.774   16.633  190.261   6.5762  183.232   6.7679 7.028671 9.436674     ? 
1 1 1    4   27   13 o  259.034   5.5519  454.486   19.288  ?   448.640   27.243  460.362   27.313  257.350   7.8924  260.717   7.8104 -3.367188 11.10374     ? 
1 1 1    4   27   14 o  266.529   5.8129  477.271   19.765  ?   467.205   24.323  496.841   33.913  262.879   6.8981  270.179   9.3582 -7.299530 11.62582     ? 
1 1 1    4   27   15 o  182.761   5.0690  226.229   12.327  ?   227.119   16.451  225.090   18.615  183.280   6.6922  182.242   7.6154 1.038055 10.13805     ? 
1 1 1    4   27   16 o  138.588   5.1095  129.472   9.4467  ?   124.140   12.617  136.276   14.251  135.410   6.9468  141.766   7.4947 -6.355377 10.21897     ? 
1 1 1    4   27   17 o  261.493   5.2181  463.915   18.113  ?   462.920   27.649  464.664   23.973  261.034   7.8970  261.953   6.8229 -0.9183350 10.43620     ? 
1 1 1    4   27   18 o   63.321   6.1431   27.231   5.2042  ?    28.731   7.7016   25.971   7.0599   64.900   8.8472   61.741   8.5251 3.159241 12.28620     ? 
1 1 1    4   27   19 o   50.251   7.2860   18.151   4.8835  ?    27.129   6.9763   9.5233   6.8384   63.101   8.2426   37.402   12.017 25.69941 14.57200     ? 
1 1 1    4   27   20 f  191.369   4.7667  248.490   12.228  ?   237.666   17.248  259.427   17.337  187.135   6.8716  195.602   6.6082 -8.466492 9.533459     ? 
1 1 1    4   27   21 o  132.025   5.3720  120.301   9.3426  ?   107.972   14.166  129.792   12.429  125.737   8.3994  138.312   6.6997 -12.57461 10.74406     ? 
1 1 1    4   27   22 o  164.854   5.2791  186.321   11.467  ?   177.593   17.729  192.598   15.037  161.258   8.1966  168.450   6.6551 -7.191742 10.55817     ? 
1 1 1    4   27   23 o  116.308   6.3699   91.840   9.7899  ?    99.513   15.452   86.695   12.654  120.128   9.5899  112.488   8.3866 7.639191 12.73975     ? 
1 1 1    4   27   24 o  122.315   5.8567  100.469   9.2385  ?    95.555   11.455  109.611   15.625  118.424   7.2119  126.205   9.2301 -7.780449 11.71349     ? 
1 1 1    4   27   25 o  133.854   5.3640  123.050   9.4764  ?   127.251   12.474  117.318   14.572  136.798   6.7986  130.911   8.2988 5.887314 10.72802     ? 
1 1 1    4   27   26 o  128.923   6.6563  116.832   11.221  ?   104.493   17.353  125.701   14.711  122.474   10.563  135.372   8.1019 -12.89782 13.31263     ? 
1 1 1    4   27   27 o  185.354   5.6827  236.416   14.128  ?   238.347   19.995  234.491   19.964  186.125   8.0094  184.582   8.0637 1.543503 11.36550     ? 
1 1 1    4   27   28 f  112.750   6.4208   87.236   8.9908  ?    85.403   10.798   91.380   16.232  111.572   7.2157  113.927   10.623 -2.355179 12.84155     ? 
1 1 1    4   27   29 o  160.290   6.3060  182.420   12.456  ?   189.167   15.104  168.071   22.026  166.214   6.7747  154.366   10.638 11.84827 12.61203     ? 
1 1 1    4   27   30 o  143.648   5.3228  142.855   10.165  ?   144.867   13.570  140.284   15.343  145.102   6.9725  142.194   8.0444 2.908066 10.64560     ? 
1 1 1    4   27   31 o   21.730   6.7071  -1.9963   3.8663  ?   -5.7641   5.2727   2.3853   5.6860   17.665   8.3639   25.796   10.487 -8.131199 13.41411     ? 
1 1 1    4   27   32 o   66.770   6.3213   31.321   5.6537  ?    32.935   7.9695   29.684   8.0219   68.595   8.6619   64.945   9.2089 3.650116 12.64251     ? 
1 1 1    4   27   33 o   48.437   8.2456   17.871   5.3158  ?    20.251   7.1944   15.009   7.8889   52.390   10.602   44.484   12.632 7.905827 16.49118     ? 
1 1 1    4   27   34 o  151.667   5.4755  162.402   10.977  ?   150.375   16.598  171.752   14.634  146.008   8.4754  157.326   6.9349 -11.31848 10.95101     ? 
1 1 1    4   27   35 o   54.569   8.0240   21.971   5.7945  ?    28.703   8.6363   16.458   7.8145   63.010   10.219   46.129   12.374 16.88076 16.04804     ? 
1 1 1    4   27   36 o   86.794   5.8320   53.278   6.7872  ?    54.680   9.5880   51.870   9.6091   88.006   8.1225   85.582   8.3709 2.424232 11.66393     ? 
1 1 1    4   27   37 o   78.843   6.6922   45.748   6.9894  ?    44.071   10.598   47.040   9.2983   76.967   10.266   80.719   8.5882 -3.752502 13.38435     ? 
1 1 1    4   27   38 o   68.172   7.3723   34.786   6.6806  ?    35.312   10.148   34.384   8.8748   68.143   11.103   68.202   9.7015 -0.5843353E-01 14.74455     ? 
1 1 1    4   27   39 o   27.334   7.9513   2.9074   4.7733  ?    6.4815   7.1344   0.0109   6.4225   31.042   12.021   23.625   10.411 7.416538 15.90257     ? 
1 1 1    4   27   40 o   44.867   9.2122   17.400   5.9294  ?    19.237   7.8135   14.906   9.1045   48.239   12.098   41.496   13.896 6.742268 18.42449     ? 
1 1 1    4   27   41 o   35.461   9.4787   10.640   5.9098  ?    10.604   7.0443   10.726   10.860   35.241   12.214   35.681   14.498 -0.4403877 18.95735     ? 
1 1 1    4   28    0 o   27.172   10.884   6.4794   6.2663  ?    3.7911   9.3041   8.7111   8.4772   24.627   14.996   29.717   15.777 -0.000000 0.000000     ? 
1 1 1    4   28    1 o   64.526   6.0481   28.127   5.2154  ?    29.453   7.7788   27.044   7.0294   65.881   8.8030   63.171   8.2961 2.709618 12.09620     ? 
1 1 1    4   28    2 o  291.368   5.6307  574.822   22.004  ?   584.782   31.315  565.109   30.925  293.867   7.9446  288.869   7.9814 4.998444 11.26144     ? 
1 1 1    4   28    3 o   94.075   5.0963   59.829   6.4301  ?    60.907   9.1253   58.766   9.0620   94.921   7.1674   93.229   7.2468 1.691368 10.19256     ? 
1 1 1    4   28    4 o  151.453   5.7074  155.358   11.002  ?   155.557   18.792  155.255   13.571  151.285   9.2610  151.622   6.6731 -0.3377991 11.41472     ? 
1 1 1    4   28    5 o   79.911   5.6495   42.534   5.9827  ?    34.426   7.9546   53.094   9.0778   71.255   8.3230   88.566   7.6417 -17.31149 11.29900     ? 
1 1 1    4   28    6 o  212.750   5.0769  303.421   14.358  ?   287.472   18.883  325.280   22.106  206.264   6.8252  219.235   7.5176 -12.97067 10.15372     ? 
1 1 1    4   28    7 o   59.491   6.6984   23.895   5.1852  ?    20.572   6.7862   28.556   8.0374   54.185   9.6933   64.798   9.2475 -10.61378 13.39688     ? 
1 1 1    4   28    8 o  259.591   5.7953  466.265   18.124  ?   478.820   21.530  435.737   33.573  266.381   6.0259  252.801   9.9011 13.58023 11.59063     ? 
1 1 1    4   28    9 o  178.030   5.1024  214.676   12.042  ?   215.591   15.886  213.439   18.462  178.603   6.6313  177.458   7.7566 1.144989 10.20484     ? 
1 1 1    4   28   10 o  209.676   5.1022  297.077   14.196  ?   293.510   18.705  301.921   21.799  208.335   6.6939  211.017   7.7019 -2.681610 10.20433     ? 
1 1 1    4   28   11 o  264.390   5.2254  472.509   18.330  ?   465.176   24.125  482.524   28.193  262.163   6.8607  266.617   7.8835 -4.454468 10.45083     ? 
1 1 1    4   28   12 o   54.445   8.1451   21.611   5.8055  ?    25.743   7.6844   16.116   8.8612   61.413   9.3288   47.477   13.355 13.93561 16.29024     ? 
1 1 1    4   28   13 o  355.146   6.3311  868.629   28.459  ?   886.746   35.112  833.939   48.586  361.623   7.2390  348.669   10.389 12.95441 12.66228     ? 
1 1 1    4   28   14 o  161.357   5.4479  176.888   11.790  ?   176.768   16.785  177.005   16.564  161.288   7.7586  161.425   7.6501 -0.1372833 10.89588     ? 
1 1 1    4   28   15 o  333.826   5.4548  756.055   24.183  ?   769.336   37.018  746.166   31.942  336.075   8.2120  331.577   7.1820 4.497589 10.90959     ? 
1 1 1    4   28   16 o   67.952   6.3361   30.070   5.6336  ?    39.749   9.2501   24.363   7.1028   76.214   9.0487   59.690   8.8716 16.52365 12.67219     ? 
1 1 1    4   28   17 o  103.981   5.4017   74.033   7.4543  ?    70.261   11.219   77.014   9.9742  101.468   8.2434  106.493   6.9828 -5.024391 10.80342     ? 
1 1 1    4   28   18 o   87.719   5.2892   52.356   6.2221  ?    50.998   8.7543   53.741   8.8450   86.560   7.5401   88.879   7.4195 -2.318245 10.57844     ? 
1 1 1    4   28   19 o   84.059   5.3131   48.130   5.9901  ?    47.393   8.4479   48.875   8.4948   83.406   7.5514   84.712   7.4762 -1.306633 10.62627     ? 
1 1 1    4   28   20 o   53.894   7.3356   21.312   5.0856  ?    26.457   6.8787   15.108   7.5527   62.161   8.2503   45.628   12.132 16.53301 14.67112     ? 
1 1 1    4   28   21 o  120.517   6.7522   99.462   10.673  ?    96.935   13.657  103.426   17.106  118.886   8.5647  122.147   10.441 -3.260628 13.50445     ? 
1 1 1    4   28   22 o  184.031   6.4159  233.397   15.444  ?   235.969   19.843  229.445   24.599  185.829   7.9608  182.234   10.064 3.595093 12.83186     ? 
1 1 1    4   28   23 f  265.442   5.6701  482.388   20.184  ?   474.256   28.240  490.881   28.860  263.168   8.0003  267.716   8.0372 -4.547546 11.34023     ? 
1 1 1    4   28   24 o   82.935   6.2260   49.105   6.6493  ?    55.585   8.6905   39.955   10.327   90.159   7.1864   75.712   10.169 14.44703 12.45209     ? 
1 1 1    4   28   25 o  148.721   6.8966  154.386   13.757  ?   155.963   19.541  152.837   19.370  149.477   9.7465  147.964   9.7601 1.513794 13.79320     ? 
1 1 1    4   28   26 o   47.062   8.7963   16.052   5.4206  ?    17.606   9.3256   15.258   6.6616   48.495   13.721   45.630   11.011 2.865295 17.59261     ? 
1 1 1    4   28   27 o   59.139   6.9278   24.616   5.3238  ?    20.324   7.1933   29.814   7.9165   52.859   10.516   65.419   9.0220 -12.55927 13.85558     ? 
1 1 1    4   28   28 o   56.752   7.6776   23.268   5.5896  ?    20.658   7.3602   26.825   8.5916   53.021   10.718   60.482   10.996 -7.460609 15.35516     ? 
1 1 1    4   28   29 o  138.151   4.9968  131.803   9.2586  ?   130.138   13.027  133.502   13.161  137.265   7.0757  139.038   7.0572 -1.773239 9.993516     ? 
1 1 1    4   28   30 o   95.158   5.4315   62.801   6.9322  ?    62.753   9.7603   62.850   9.8477   95.135   7.6489   95.182   7.7136 -0.4654694E-01 10.86297     ? 
1 1 1    4   28   31 f   61.105   8.1830   28.697   6.4060  ?    18.884   9.3749   37.291   8.7738   49.427   13.678   72.784   8.9872 -23.35689 16.36604     ? 
1 1 1    4   28   32 o  124.798   6.0872  110.227   10.144  ?   107.514   14.940  112.549   13.817  123.035   9.0533  126.561   8.1396 -3.525894 12.17432     ? 
1 1 1    4   28   33 o   33.137   8.7307   7.0409   5.1442  ?    6.5518   8.1385   7.3663   6.6384   33.273   12.852   33.001   11.821 0.2724152 17.46139     ? 
1 1 1    4   28   34 o   41.280   8.1965   11.577   5.1316  ?    21.412   8.0055   4.7166   6.6859   52.949   11.593   29.611   11.590 23.33780 16.39294     ? 
1 1 1    4   28   35 o   43.159   7.8232   14.765   4.9662  ?    22.001   6.8805   6.8966   7.1754   54.094   9.8459   32.225   12.160 21.86872 15.64637     ? 
1 1 1    4   28   36 o   41.018   8.1268   13.313   4.8134  ?    17.392   6.7852   9.1813   6.8294   47.208   10.931   34.828   12.029 12.38021 16.25361     ? 
1 1 1    4   28   37 o   66.493   7.1553   33.070   6.3491  ?    37.315   9.5595   29.720   8.4928   70.254   10.145   62.733   10.093 7.521023 14.31051     ? 
1 1 1    4   28   38 o   31.837   8.1447   4.3416   5.0854  ?    14.924   7.9724  -2.9180   6.6031   42.037   12.903   21.636   9.9425 20.40124 16.28945     ? 
1 1 1    4   28   39 o   25.672   7.8853   1.6107   5.0424  ?    0.8904   6.9261   2.4230   7.3554   24.745   10.860   26.599   11.435 -1.854206 15.77060     ? 
1 1 1    4   29    0 o  352.542   7.2493  844.327   34.211  ?   836.772   48.006  852.123   48.766  350.950   10.218  354.133   10.286 -0.000000 0.000000     ? 
1 1 1    4   29    1 o  178.942   4.7145  216.733   11.304  ?   228.911   16.056  204.762   15.919  183.966   6.5069  173.918   6.8240 10.04782 9.429043     ? 
1 1 1    4   29    2 o  160.126   4.7178  173.513   10.133  ?   172.226   14.323  174.802   14.336  159.527   6.6938  160.725   6.6500 -1.197739 9.435561     ? 
1 1 1    4   29    3 o  113.397   5.2624   87.563   7.9289  ?    84.467   11.942   90.004   10.603  111.501   7.9849  115.293   6.8566 -3.792336 10.52485     ? 
1 1 1    4   29    4 o   67.517   6.0215   31.157   5.4067  ?    29.960   8.1021   32.117   7.2595   66.271   9.1148   68.763   7.8709 -2.491966 12.04290     ? 
1 1 1    4   29    5 o  216.242   5.1118  317.037   14.677  ?   317.057   19.434  317.012   22.392  216.416   6.6951  216.067   7.7263 0.3489685 10.22355     ? 
1 1 1    4   29    6 o  110.562   5.3247   85.432   7.4994  ?    92.065   9.4745   74.305   12.272  116.712   6.0522  104.411   8.7625 12.30140 10.64946     ? 
1 1 1    4   29    7 o  197.402   5.4500  264.730   14.427  ?   267.187   20.268  262.206   20.542  198.359   7.6178  196.444   7.7960 1.915451 10.89993     ? 
1 1 1    4   29    8 o  140.810   6.0715  137.816   10.700  ?   143.098   13.128  127.361   18.470  145.345   6.7339  136.275   10.105 9.069824 12.14291     ? 
1 1 1    4   29    9 o  346.499   6.0524  819.235   25.400  ?   820.025   30.080  817.273   47.415  348.027   6.4437  344.970   10.247 3.057312 12.10487     ? 
1 1 1    4   29   10 o  108.460   5.9026   79.957   7.7734  ?    79.618   9.2089   80.798   14.498  108.439   6.3314  108.482   9.9638 -0.4299164E-01 11.80523     ? 
1 1 1    4   29   11 o  126.715   7.3204  108.664   9.3970  ?   107.668   10.321  113.495   22.727  126.122   6.1009  127.309   13.309 -1.187378 14.64082     ? 
1 1 1    4   29   12 o   30.437   7.7282   2.7570   3.8780  ?   -0.2561   4.5213   11.143   7.5430   20.830   8.9606   40.045   12.594 -19.21519 15.45641     ? 
1 1 1    4   29   13 o   88.325   6.0706   53.383   7.1817  ?    54.885   9.9903   51.777   10.331   89.666   8.3067   86.985   8.8549 2.680580 12.14126     ? 
1 1 1    4   29   14 o  178.448   5.4764  216.897   13.104  ?   215.184   18.279  218.708   18.795  177.751   7.6669  179.144   7.8219 -1.393387 10.95276     ? 
1 1 1    4   29   15 o  123.240   5.6490  103.465   9.3281  ?    97.645   12.887  109.870   13.520  119.595   8.0336  126.886   7.9439 -7.290657 11.29797     ? 
1 1 1    4   29   16 o  111.088   5.3178   83.333   7.8667  ?    91.187   12.033   77.471   10.396  115.551   7.7639  106.625   7.2691 8.926041 10.63569     ? 
1 1 1    4   29   17 o  207.241   4.7769  292.153   13.278  ?   295.465   18.807  288.862   18.749  208.424   6.7275  206.058   6.7836 2.366470 9.553839     ? 
1 1 1    4   29   18 o   18.840   5.9878  -2.3584   3.2023  ?   -4.0498   4.4846  -0.5986   4.5743   17.140   7.9862   20.541   8.9239 -3.400961 11.97563     ? 
1 1 1    4   29   19 o   66.484   6.5479   30.963   5.7177  ?    34.286   7.6462   26.749   8.6115   70.809   8.0507   62.159   10.329 8.650513 13.09576     ? 
1 1 1    4   29   20 o   44.896   8.5115   14.489   5.2135  ?    16.572   7.8566   12.851   6.9689   47.633   12.233   42.158   11.838 5.474926 17.02295     ? 
1 1 1    4   29   21 o   74.714   7.1870   38.874   7.1870  ?    38.313   9.8192   39.521   10.548   74.217   9.8640   75.212   10.455 -0.9948807 14.37406     ? 
1 1 1    4   29   22 o   23.796   6.9531   1.1960   3.6327  ?    2.6422   5.2881  -0.0963   4.9989   25.683   10.227   21.908   9.4232 3.774511 13.90626     ? 
1 1 1    4   29   23 o   65.503   8.1922   31.665   6.8539  ?    26.383   10.371   35.761   9.1324   59.401   13.343   71.604   9.5088 -12.20309 16.38431     ? 
1 1 1    4   29   24 o   83.981   7.2126   48.660   8.0275  ?    60.537   12.221   39.646   10.646   92.980   9.7995   74.982   10.586 17.99838 14.42513     ? 
1 1 1    4   29   25 o   72.811   10.532   39.240   7.7734  ?    41.895   18.812   38.693   8.5362   71.072   19.256   74.549   8.5369 -3.476654 21.06339     ? 
1 1 1    4   29   26 o   37.545   8.5534   9.3521   5.0981  ?    15.064   7.7365   4.9679   6.7777   44.671   12.448   30.419   11.734 14.25180 17.10680     ? 
1 1 1    4   29   27 o   39.883   7.7723   10.694   4.7755  ?    3.5775   6.4066   19.593   7.1637   28.271   11.257   51.495   10.720 -23.22409 15.54470     ? 
1 1 1    4   29   28 o   88.160   5.5373   53.979   6.5448  ?    55.907   9.2687   52.062   9.2429   89.782   7.6967   86.539   7.9629 3.243126 11.07466     ? 
1 1 1    4   29   29 o   94.910   5.5145   62.891   7.0069  ?    66.111   9.8125   59.542   10.009   97.527   7.5012   92.293   8.0852 5.233971 11.02898     ? 
1 1 1    4   29   30 o   32.156   7.0673   5.7353   4.3350  ?    13.993   5.8598  -4.2475   6.4429   43.260   10.255   21.053   9.7272 22.20686 14.13454     ? 
1 1 1    4   29   31 o   28.643   7.9554   4.2253   4.4578  ?    4.5091   6.0001   3.8758   6.6598   28.611   11.040   28.675   11.458 -0.6400299E-01 15.91083     ? 
1 1 1    4   29   32 o   44.280   8.2325   15.087   4.9611  ?    16.029   6.9564   14.111   7.0773   45.766   11.380   42.795   11.899 2.971687 16.46491     ? 
1 1 1    4   29   33 o   54.740   8.2472   23.429   6.0328  ?    31.089   8.6268   16.098   8.4397   64.980   9.8980   44.499   13.194 20.48056 16.49435     ? 
1 1 1    4   29   34 o   41.954   8.5387   14.132   5.0948  ?    12.473   7.3026   15.706   7.1114   39.517   12.386   44.391   11.757 -4.874260 17.07744     ? 
1 1 1    4   29   35 o  106.294   5.5892   81.565   7.9592  ?    77.715   11.295   85.363   11.218  103.584   8.1294  109.003   7.6725 -5.419121 11.17831     ? 
1 1 1    4   29   36 f   73.938   6.4225   40.723   6.3390  ?    44.714   8.9445   36.697   8.9850   77.998   8.5496   69.878   9.5863 8.119583 12.84500     ? 
1 1 1    4   29   37 o   94.144   6.6119   66.005   8.2533  ?    73.561   12.893   60.759   10.743   98.125   9.7957   90.163   8.8833 7.962715 13.22379     ? 
1 1 1    4   29   38 o   29.772   8.4635   6.0776   5.2945  ?    3.1745   7.9904   8.3498   7.0691   27.440   11.858   32.104   12.079 -4.663845 16.92690     ? 
1 1 1    4   30    0 o   83.130   8.2048   49.970   8.5282  ?    52.720   11.617   46.754   12.560   86.277   10.446   79.983   12.656 -0.000000 0.000000     ? 
1 1 1    4   30    1 f  113.727   5.2637   88.495   7.9465  ?    92.199   10.645   83.834   11.943  116.561   6.8088  110.894   8.0291 5.667336 10.52742     ? 
1 1 1    4   30    2 o  219.842   4.7515  327.886   14.010  ?   322.734   19.777  333.075   19.849  218.092   6.7608  221.590   6.6782 -3.497925 9.502963     ? 
1 1 1    4   30    3 o  209.533   5.1119  299.050   14.226  ?   303.228   18.923  293.620   21.573  211.426   6.6729  207.640   7.7459 3.785553 10.22381     ? 
1 1 1    4   30    4 o  158.134   5.1762  171.118   10.839  ?   162.462   16.457  177.751   14.406  154.386   7.9471  161.882   6.6346 -7.495697 10.35250     ? 
1 1 1    4   30    5 o   41.261   7.9239   12.115   4.4407  ?    11.909   5.7485   12.421   6.9932   40.798   10.457   41.724   11.909 -0.9257813 15.84781     ? 
1 1 1    4   30    6 o  150.889   5.2769  155.714   10.520  ?   160.009   13.855  149.865   16.167  153.562   6.7267  148.217   8.1322 5.344894 10.55377     ? 
1 1 1    4   30    7 o  341.592   6.5758  799.485   29.597  ?   804.765   46.443  795.874   38.405  341.834   10.129  341.350   8.3882 0.4836426 13.15167     ? 
1 1 1    4   30    8 o  183.536   5.7177  223.261   13.379  ?   209.690   16.321  251.056   23.358  175.700   6.9256  191.372   9.0997 -15.67197 11.43542     ? 
1 1 1    4   30    9 o   29.091   8.0106   3.8696   4.2364  ?    3.9495   5.0759   3.6861   7.6905   27.338   10.246   30.844   12.317 -3.506113 16.02114     ? 
1 1 1    4   30   10 o   35.618   8.2608   8.9185   4.4572  ?    10.537   5.1484   4.0765   8.9055   38.379   9.9268   32.857   13.207 5.521267 16.52152     ? 
1 1 1    4   30   11 o  138.892   5.2359  131.831   9.6279  ?   133.347   12.685  129.771   14.787  140.029   6.7541  137.754   8.0027 2.274918 10.47189     ? 
1 1 1    4   30   12 o   60.706   6.5966   24.573   5.2770  ?    21.077   6.7401   30.111   8.4824   55.349   9.0788   66.063   9.5727 -10.71410 13.19324     ? 
1 1 1    4   30   13 o  105.646   5.6800   76.300   8.0448  ?    79.689   11.490   73.041   11.267  107.971   7.9341  103.321   8.1301 4.650269 11.35994     ? 
1 1 1    4   30   14 o  179.869   4.7732  219.902   11.515  ?   221.915   16.354  217.922   16.218  180.686   6.7479  179.051   6.7528 1.634827 9.546421     ? 
1 1 1    4   30   15 o   57.039   6.6624   22.924   4.9118  ?    18.705   6.9426   27.152   6.9501   51.097   10.481   62.981   8.2273 -11.88321 13.32471     ? 
1 1 1    4   30   16 o  118.211   4.9940   95.279   7.9182  ?    96.089   11.206   94.471   11.190  118.720   7.0371  117.703   7.0881 1.017693 9.988072     ? 
1 1 1    4   30   17 o   59.999   7.5484   27.065   5.7048  ?    41.875   8.1092   12.554   8.0269   78.158   7.7354   41.840   12.965 36.31764 15.09689     ? 
1 1 1    4   30   18 o   59.208   7.8806   25.537   6.0386  ?    21.677   8.9833   28.720   8.1562   54.138   12.606   64.278   9.4602 -10.14002 15.76117     ? 
1 1 1    4   30   19 o  118.767   6.0320   98.239   9.5390  ?    87.397   13.739  108.329   13.254  112.130   9.1352  125.404   7.8797 -13.27404 12.06409     ? 
1 1 1    4   30   20 o  111.820   5.9019   86.604   8.8096  ?    84.592   13.016   88.305   11.968  110.438   8.7865  113.202   7.8819 -2.763496 11.80372     ? 
1 1 1    4   30   21 o   88.484   7.0044   56.356   7.6217  ?    50.896   13.426   58.952   9.2582   84.400   11.860   92.568   7.4565 -8.168098 14.00885     ? 
1 1 1    4   30   22 o   31.134   8.3666   4.8928   5.1436  ?    8.6713   6.6485  -0.7404   8.1179   35.340   11.875   26.927   11.789 8.413500 16.73319     ? 
1 1 1    4   30   23 o   35.885   7.4784   8.3080   4.6033  ?    16.330   6.4016  -0.2814   6.6240   47.071   10.415   24.698   10.735 22.37265 14.95683     ? 
1 1 1    4   30   24 o   60.932   6.7423   26.069   5.4900  ?    28.594   8.1987   24.016   7.3919   63.561   9.6168   58.303   9.4525 5.258003 13.48454     ? 
1 1 1    4   30   25 o   33.999   7.6898   8.0221   4.0557  ?    5.5197   5.6290   10.723   5.8484   29.851   10.859   38.147   10.891 -8.296059 15.37959     ? 
1 1 1    4   30   26 o   87.396   6.7060   53.808   7.7706  ?    52.745   10.209   55.272   11.981   86.694   8.7795   88.097   10.139 -1.403160 13.41197     ? 
1 1 1    4   30   27 o   49.213   7.2030   18.535   4.7124  ?    25.969   6.5256   10.433   6.8122   60.884   7.9910   37.543   11.987 23.34027 14.40603     ? 
1 1 1    4   30   28 o  149.390   5.0315  155.249   10.081  ?   152.689   14.178  157.867   14.337  148.129   7.1361  150.651   7.0950 -2.522156 10.06297     ? 
1 1 1    4   30   29 o  101.260   5.8919   71.090   7.9247  ?    59.730   10.495   86.161   12.088   91.901   8.5137  110.619   8.1470 -18.71741 11.78380     ? 
1 1 1    4   30   30 o   72.957   6.4174   38.114   6.2418  ?    37.928   8.3815   38.345   9.3526   73.017   8.5581   72.898   9.5652 0.1188049 12.83483     ? 
1 1 1    4   30   31 o  114.074   5.3460   92.450   8.1791  ?    92.063   11.488   92.849   11.648  113.865   7.5217  114.284   7.5988 -0.4194183 10.69191     ? 
1 1 1    4   30   32 o   29.422   8.1010   4.8729   4.7190  ?    7.5358   6.6333   2.1442   6.7148   32.498   11.793   26.345   11.110 6.152674 16.20194     ? 
1 1 1    4   30   33 o   45.933   8.4995   17.206   5.3448  ?    14.295   7.4523   20.289   7.6698   41.645   12.410   50.221   11.617 -8.576195 16.99910     ? 
1 1 1    4   30   34 o   26.926   7.6795   2.8778   4.5520  ?    7.2284   6.3968  -1.5854   6.4790   31.459   11.556   22.393   10.118 9.066175 15.35899     ? 
1 1 1    4   30   35 o   39.347   8.3018   12.686   4.9894  ?    7.6291   6.9965   17.919   7.1173   32.006   12.022   46.689   11.452 -14.68359 16.60358     ? 
1 1 1    4   30   36 o   25.822   6.7765  -0.9736   4.1903  ?  -11.8715   5.7395   11.464   6.1317   14.991   7.4420   36.653   11.327 -21.66254 13.55293     ? 
1 1 1    4   31    0 o  106.688   7.3533   79.316   10.264  ?    73.250   13.945   86.489   15.163  102.128   10.430  111.249   10.369 -0.000000 0.000000     ? 
1 1 1    4   31    1 o  142.211   4.8221  137.650   9.1928  ?   132.141   12.985  143.185   13.016  139.319   6.9487  145.104   6.6878 -5.785080 9.644264     ? 
1 1 1    4   31    2 o   73.620   5.6464   37.129   5.5548  ?    33.285   7.8119   41.060   7.9002   69.692   8.3571   77.549   7.5952 -7.857712 11.29281     ? 
1 1 1    4   31    3 o  194.060   4.7884  256.159   12.461  ?   263.529   17.704  248.925   17.542  196.852   6.7052  191.267   6.8377 5.585175 9.576710     ? 
1 1 1    4   31    4 o   85.976   6.2814   50.784   7.2401  ?    50.794   10.086   50.773   10.400   86.017   8.7417   85.934   9.0225 0.8217621E-01 12.56276     ? 
1 1 1    4   31    5 o  283.487   7.0389  555.198   26.751  ?   531.616   37.597  579.378   38.070  277.260   10.110  289.713   9.7970 -12.45370 14.07789     ? 
1 1 1    4   31    6 o  160.519   5.1768  174.571   11.056  ?   183.343   16.896  168.002   14.622  163.895   7.6858  157.143   6.9372 6.752670 10.35358     ? 
1 1 1    4   31    7 o  112.910   5.4881   86.118   8.2238  ?    81.130   10.752   93.150   12.766  109.115   7.3467  116.705   8.1550 -7.589989 10.97626     ? 
1 1 1    4   31    8 o  148.125   6.0745  153.490   11.263  ?   159.703   13.834  141.273   19.398  153.282   6.7286  142.968   10.115 10.31396 12.14892     ? 
1 1 1    4   31    9 o  171.749   5.9496  203.510   12.919  ?   206.458   15.898  197.779   22.165  174.224   6.8033  169.273   9.7624 4.951035 11.89913     ? 
1 1 1    4   31   10 o  194.483   6.1869  260.579   15.781  ?   263.233   20.368  256.593   24.960  196.235   7.7385  192.732   9.6553 3.503311 12.37375     ? 
1 1 1    4   31   11 o  197.104   6.1861  265.791   16.052  ?   276.134   25.439  258.948   20.691  199.819   9.4916  194.389   7.9358 5.430176 12.37210     ? 
1 1 1    4   31   12 o   25.661   7.2375  -2.1908   4.5467  ?    7.6160   6.5740 -11.1831   6.2951   34.138   11.801   17.184   8.3820 16.95380 14.47491     ? 
1 1 1    4   31   13 o   50.489   8.7026   18.846   5.9748  ?    13.087   8.4088   24.719   8.4912   42.580   13.282   58.397   11.249 -15.81766 17.40511     ? 
1 1 1    4   31   14 o   24.192   6.3144  -2.1054   3.5001  ?   -9.8461   4.6128   8.3990   5.3735   13.929   6.8706   34.455   10.596 -20.52595 12.62872     ? 
1 1 1    4   31   15 o   84.994   6.0140   49.542   6.8199  ?    45.741   9.0915   54.433   10.313   81.352   8.3319   88.636   8.6748 -7.283379 12.02794     ? 
1 1 1    4   31   16 o  182.514   5.2299  228.135   12.703  ?   223.514   16.868  234.188   19.307  180.631   6.9624  184.397   7.8060 -3.765396 10.45987     ? 
1 1 1    4   31   17 o   42.362   7.9675   10.775   5.4191  ?    24.492   8.3649   0.8545   7.1138   57.957   11.165   26.767   11.369 31.19026 15.93506     ? 
1 1 1    4   31   18 o   19.490   6.4549  -5.9367   3.9419  ?   -2.1228   6.7746  -7.8888   4.8468   23.532   10.512   15.449   7.4944 8.083304 12.90971     ? 
1 1 1    4   31   19 o   94.211   7.1550   62.313   8.0753  ?    64.203   15.376   61.593   9.4894   94.046   12.189   94.375   7.4965 -0.3286438 14.31008     ? 
1 1 1    4   31   20 o   60.366   7.6362   27.301   5.8280  ?    22.640   9.0773   30.570   7.6017   54.636   12.638   66.096   8.5745 -11.46061 15.27233     ? 
1 1 1    4   31   21 o   78.944   7.4250   43.918   7.7903  ?    40.059   10.210   49.295   12.052   75.014   10.147   82.874   10.842 -7.860092 14.85004     ? 
1 1 1    4   31   22 o   93.965   6.0053   61.634   7.4878  ?    61.386   9.8944   61.967   11.455   94.018   7.8461   93.912   9.0937 0.1067429 12.01069     ? 
1 1 1    4   31   23 o  134.546   6.1108  124.764   10.898  ?   140.497   17.072  113.944   14.158  141.338   9.0056  127.754   8.2623 13.58430 12.22155     ? 
1 1 1    4   31   24 o   42.010   8.0154   13.287   4.6413  ?    11.554   6.4710   15.122   6.6607   39.233   11.532   44.786   11.135 -5.552647 16.03079     ? 
1 1 1    4   31   25 o   76.583   6.5130   42.354   6.5499  ?    45.511   8.6693   38.155   9.9979   80.494   8.0296   72.672   10.257 7.822128 13.02606     ? 
1 1 1    4   31   26 o   72.738   6.3097   37.535   6.1483  ?    35.058   8.5258   40.220   8.8746   70.179   9.0574   75.297   8.7872 -5.117264 12.61947     ? 
1 1 1    4   31   27 o   32.544   7.9496   7.4308   4.2537  ?    8.5970   5.6671   5.9259   6.4375   34.232   10.933   30.857   11.543 3.374901 15.89911     ? 
1 1 1    4   31   28 o   28.237   7.7761   4.2170   4.3839  ?    6.6383   5.8666   1.1553   6.5970   31.035   11.113   25.439   10.880 5.596048 15.55215     ? 
1 1 1    4   31   29 o   23.356   6.8235  -1.2019   3.8838  ?   -6.8216   5.1436   6.2517   5.9236   16.437   7.9112   30.275   11.120 -13.83814 13.64709     ? 
1 1 1    4   31   30 o   77.233   6.6146   43.915   6.8213  ?    43.130   10.059   44.583   9.2814   76.234   9.8375   78.233   8.8451 -1.998329 13.22919     ? 
1 1 1    4   31   31 o   33.408   8.1567   7.7599   4.8680  ?    2.1130   6.8382   13.562   6.9314   26.144   11.127   40.672   11.930 -14.52741 16.31339     ? 
1 1 1    4   31   32 o   53.246   7.7249   22.465   5.3327  ?    20.132   7.4327   24.939   7.6553   50.007   11.342   56.484   10.491 -6.476665 15.44985     ? 
1 1 1    4   31   33 o   21.683   6.9269  -1.7397   4.3376  ?   -3.9380   6.0328   0.6128   6.2409   19.743   9.2204   23.622   10.340 -3.879211 13.85380     ? 
1 1 1    4   31   34 o   75.263   7.3858   47.005   6.7440  ?    61.201   9.2890   31.181   9.8070   90.912   7.6177   59.615   12.656 31.29682 14.77167     ? 
1 1 1    4   32    0 o   12.224   6.5346 -11.6133   4.0023  ?  -17.5459   11.633 -10.8169   4.2625   16.178   11.582   8.2705   6.0551 0.000000 0.000000     ? 
1 1 1    4   32    1 o   64.446   9.3850   30.527   7.8377  ?    27.972   10.790   33.380   11.404   61.460   13.462   67.431   13.080 -5.970928 18.76995     ? 
1 1 1    4   32    2 o  252.043   10.269  460.764   34.680  ?   446.643   49.596  474.275   48.512  247.732   14.926  256.354   14.109 -8.621872 20.53875     ? 
1 1 1    4   32    3 o   86.893   11.520   53.241   13.426  ?    0.0000   0.0000   53.241   13.426  ?   ?    86.893   11.520      ?      ?     ? 
1 1 1    4   32    4 o  271.714   8.9359  538.124   30.295  ?   489.701   51.983  563.028   37.280  259.000   14.964  284.427   9.7719 -25.42740 17.87189     ? 
1 1 1    4   32    5 o  203.349   6.2839  282.769   16.886  ?   267.298   21.833  305.797   26.637  196.936   8.2654  209.762   9.4674 -12.82642 12.56773     ? 
1 1 1    4   32    6 o  114.044   6.4859   88.258   9.7113  ?    81.012   12.330  100.096   15.760  108.294   8.4887  119.793   9.8086 -11.49841 12.97172     ? 
1 1 1    4   32    7 o   84.210   7.2022   49.505   7.9141  ?    48.955   10.077   50.391   12.785   84.012   8.9424   84.408   11.293 -0.3956223 14.40446     ? 
1 1 1    4   32    8 o  142.130   8.1658  143.926   11.941  ?   144.350   13.234  142.068   27.691  145.255   6.7927  139.005   14.852 6.249573 16.33162     ? 
1 1 1    4   32    9 o   57.450   8.2329   23.301   5.8046  ?    22.351   6.9650   25.461   10.503   56.689   9.1600   58.211   13.683 -1.522297 16.46588     ? 
1 1 1    4   32   10 o  263.517   6.3733  479.793   22.026  ?   469.924   28.221  495.174   35.233  260.983   8.0619  266.051   9.8732 -5.068207 12.74657     ? 
1 1 1    4   32   11 o  122.857   6.0542  103.086   8.9706  ?   101.219   10.554  107.946   17.028  121.720   6.4644  123.994   10.239 -2.274185 12.10850     ? 
1 1 1    4   32   12 f  244.188   5.9180  415.788   17.378  ?   419.736   20.551  405.885   32.551  247.985   6.1786  240.390   10.095 7.595657 11.83604     ? 
1 1 1    4   32   13 o  114.322   6.8549   97.563   9.4035  ?   107.532   11.441   76.811   16.508  125.193   6.8135  103.451   11.897 21.74184 13.70973     ? 
1 1 1    4   32   14 o  158.941   6.3448  184.205   12.342  ?   197.930   15.072  156.267   21.504  169.814   6.6173  148.068   10.828 21.74643 12.68955     ? 
1 1 1    4   32   15 f  152.845   6.0997  158.693   11.741  ?   177.045   20.945  150.283   14.178  158.139   9.8744  147.551   7.1639 10.58807 12.19940     ? 
1 1 1    4   32   16 o   90.968   7.3622   61.996   7.9829  ?    51.716   14.384   66.571   9.5963   83.840   12.791   98.096   7.2934 -14.25586 14.72431     ? 
1 1 1    4   32   17 o  197.546   8.2473  274.609   16.641  ?   295.835   39.622  270.064   18.336  197.223   14.978  197.869   6.9089 -0.6459351 16.49468     ? 
1 1 1    4   32   18 o   94.330   6.0666   61.793   7.5529  ?    64.635   11.884   59.867   9.7825   95.826   9.2464   92.835   7.8562 2.991104 12.13323     ? 
1 1 1    4   32   19 o  192.389   6.3639  258.168   16.202  ?   249.176   21.106  271.071   25.281  188.964   8.3272  195.813   9.6257 -6.849365 12.72781     ? 
1 1 1    4   32   20 o   20.523   6.5755  -2.2875   3.8201  ?   -0.1464   4.5559  -7.3574   7.0106   20.704   8.9504   20.342   9.6351 0.3627529 13.15091     ? 
1 1 1    4   32   21 o  102.752   6.3361   74.504   8.7126  ?    69.048   11.873   80.870   12.825   98.688   8.9694  106.815   8.9518 -8.126480 12.67224     ? 
1 1 1    4   32   22 o   39.981   7.9789   12.060   4.9722  ?    4.5137   7.3364   18.471   6.7621   30.235   12.044   49.727   10.469 -19.49263 15.95790     ? 
1 1 1    4   32   23 o  105.853   5.8090   79.876   8.1167  ?    71.915   12.193   86.210   10.877  100.520   9.0436  111.185   7.2934 -10.66539 11.61807     ? 
1 1 1    4   32   24 o   57.590   8.6941   25.529   6.4609  ?    25.503   8.5596   25.564   9.8500   58.053   11.400   57.128   13.130 0.9252472 17.38814     ? 
1 1 1    4   32   25 f   89.856   5.7909   57.482   6.9667  ?    53.798   9.8637   61.149   9.8412   86.801   8.4721   92.912   7.8968 -6.111786 11.58171     ? 
1 1 1    4   32   26 o  148.165   5.4296  156.027   10.723  ?   152.762   14.333  160.178   16.161  146.854   7.2765  149.475   8.0608 -2.621414 10.85927     ? 
1 1 1    4   32   27 o  166.619   5.3694  197.156   11.924  ?   192.577   15.920  203.006   17.994  164.918   7.1972  168.321   7.9702 -3.402863 10.73887     ? 
1 1 1    4   32   28 o   84.318   6.1264   52.040   6.9106  ?    55.745   9.7409   48.285   9.8055   87.641   8.2864   80.995   9.0258 6.645782 12.25273     ? 
1 1 1    4   32   29 o  105.950   6.0484   83.481   8.4442  ?    75.173   12.707   90.051   11.300  100.131   9.4614  111.769   7.5376 -11.63734 12.09687     ? 
1 1 1    4   32   30 o  132.964   5.9869  129.750   10.622  ?   147.088   15.317  113.687   14.743  142.087   8.0372  123.841   8.8756 18.24623 11.97383     ? 
1 1 1    4   32   31 o   18.959   6.2704  -4.1507   4.0114  ?   -1.7777   5.6992  -6.4805   5.6470   20.563   9.3689   17.354   8.3363 3.208992 12.54078     ? 
1 1 1    4   33    0 o  106.389   9.6665   80.687   12.678  ?    90.045   21.316   75.564   15.770  110.204   15.255  102.574   11.877 -0.000000 0.000000     ? 
1 1 1    4   33    1 o  202.798   6.9859  288.878   18.984  ?   282.793   27.257  294.609   26.455  200.486   10.136  205.111   9.6160 -4.626038 13.97176     ? 
1 1 1    4   33    2 o  116.979   6.0725   92.048   9.0853  ?   105.018   15.779   85.615   11.112  122.444   9.6076  111.514   7.4292 10.93005 12.14494     ? 
1 1 1    4   33    3 o  129.720   6.1488  116.545   10.109  ?   118.469   17.436  115.571   12.407  129.768   10.017  129.672   7.1333 0.9552002E-01 12.29768     ? 
1 1 1    4   33    4 o  144.672   6.4723  148.164   12.145  ?   154.877   15.568  137.727   19.413  149.736   7.7516  139.608   10.367 10.12802 12.94453     ? 
1 1 1    4   33    5 o  160.102   6.2918  176.776   13.194  ?   169.420   16.791  188.651   21.334  156.394   8.0043  163.809   9.7096 -7.414978 12.58354     ? 
1 1 1    4   33    6 o  139.945   8.6552  139.761   13.369  ?   138.285   15.128  145.023   28.564  141.233   7.9857  138.657   15.358 2.576538 17.31048     ? 
1 1 1    4   33    7 f   52.184   10.836   20.454   6.6744  ?    20.560   7.2445   19.862   17.166   52.973   10.566   51.395   18.922 1.577560 21.67232     ? 
1 1 1    4   33    8 o   32.791   9.1152   4.5603   4.9052  ?    3.4061   5.4928   9.1059   10.901   26.797   10.500   38.785   14.903 -11.98865 18.23034     ? 
1 1 1    4   33    9 o  135.546   6.0012  128.944   9.8047  ?   129.759   11.610  126.915   18.309  137.523   6.2938  133.568   10.220 3.954773 12.00244     ? 
1 1 1    4   33   10 o   67.638   7.7414   37.606   6.0464  ?    47.243   7.6280   21.316   9.9176   82.780   6.8700   52.496   13.875 30.28440 15.48276     ? 
1 1 1    4   33   11 f   63.362   7.7385   30.424   6.1759  ?    37.616   8.3569   21.769   9.1675   73.325   8.4971   53.399   12.936 19.92568 15.47706     ? 
1 1 1    4   33   12 f  172.734   5.3496  206.333   12.300  ?   202.342   16.356  211.530   18.662  171.137   7.1254  174.331   7.9812 -3.193863 10.69910     ? 
1 1 1    4   33   13 o   57.759   8.7819   25.012   6.5976  ?    27.743   9.6496   22.614   9.0409   60.853   12.246   54.664   12.590 6.189285 17.56384     ? 
1 1 1    4   33   14 o  219.085   5.7489  334.333   16.887  ?   327.180   24.028  341.315   23.739  216.629   8.2693  221.541   7.9888 -4.911392 11.49788     ? 
1 1 1    4   33   15 f   80.407   7.4909   47.077   7.6276  ?    60.951   10.980   34.139   10.604   93.188   8.7849   67.626   12.136 25.56194 14.98177     ? 
1 1 1    4   33   16 o  113.508   5.8136   91.733   8.6012  ?    82.901   13.448   97.846   11.189  108.149   9.2705  118.867   7.0179 -10.71761 11.62726     ? 
1 1 1    4   33   17 o  120.126   5.5969  100.746   8.9249  ?   103.619   13.706   98.631   11.760  121.265   8.4265  118.987   7.3686 2.277122 11.19378     ? 
1 1 1    4   33   18 o  103.093   6.1036   75.370   8.3302  ?    76.463   11.000   73.901   12.756  104.433   7.8527  101.753   9.3461 2.680695 12.20718     ? 
1 1 1    4   33   19 o  121.327   5.8249  104.665   9.2921  ?   109.401   12.197   98.113   14.346  125.283   7.2580  117.371   9.1124 7.911636 11.64971     ? 
1 1 1    4   33   20 o   52.721   9.6408   21.964   6.6328  ?    22.104   8.1258   21.684   11.482   53.911   11.583   51.531   15.415 2.379539 19.28154     ? 
1 1 1    4   33   21 o  126.940   5.6347  114.583   9.4744  ?   105.929   14.199  121.530   12.721  122.005   8.6765  131.875   7.1915 -9.870140 11.26943     ? 
1 1 1    4   33   22 o   58.882   7.0360   25.724   5.4447  ?    25.040   7.6794   26.416   7.7208   57.596   10.320   60.169   9.5668 -2.573036 14.07193     ? 
1 1 1    4   33   23 f  184.263   5.4710  242.680   13.389  ?   245.192   17.820  239.423   20.287  186.190   7.1357  182.335   8.2951 3.855240 10.94197     ? 
1 1 1    4   33   24 o   97.886   5.9386   68.627   7.7560  ?    64.245   10.344   74.253   11.722   94.541   8.1573  101.232   8.6329 -6.690857 11.87722     ? 
1 1 1    4   33   25 o   51.929   7.8934   21.270   5.3305  ?    20.657   7.3702   21.943   7.7190   51.197   11.056   52.661   11.269 -1.463848 15.78675     ? 
1 1 1    4   33   26 o   27.137   7.7654   3.7820   4.4251  ?    5.1476   6.1487   2.3146   6.3735   28.597   11.136   25.676   10.826 2.920603 15.53079     ? 
1 1 1    4   33   27 o   26.080   7.3202   1.7054   4.3104  ?    8.1166   6.1625  -4.4358   6.0313   32.590   11.417   19.570   9.1652 13.02047 14.64034     ? 
1 1 1    4   33   28 o   81.452   7.1314   51.204   7.5576  ?    51.174   12.145   51.223   9.6546   80.047   11.312   82.856   8.6873 -2.808365 14.26282     ? 
1 1 1    4   33   29 o   70.716   7.4454   40.480   6.8075  ?    34.889   9.7149   45.874   9.5419   64.352   11.686   77.080   9.2294 -12.72815 14.89079     ? 
1 1 1    4   34    0 o  253.241   8.6194  453.916   27.296  ?   443.917   47.184  458.946   33.465  248.934   14.238  257.547   9.7188 0.000000 0.000000     ? 
1 1 1    4   34    1 o  134.421   6.2121  125.849   11.029  ?   122.175   14.318  131.211   17.297  132.484   8.0571  136.358   9.4573 -3.874115 12.42411     ? 
1 1 1    4   34    2 o  214.860   6.8689  326.373   19.788  ?   338.021   28.408  315.396   27.579  218.610   9.6883  211.109   9.7398 7.501205 13.73784     ? 
1 1 1    4   34    3 o  111.519   6.5939   87.198   9.8133  ?    83.706   13.133   91.613   14.766  109.205   8.9661  113.834   9.6708 -4.628265 13.18770     ? 
1 1 1    4   34    4 f  154.723   5.7331  166.907   11.874  ?   160.752   17.123  172.608   16.480  151.754   8.4124  157.691   7.7915 -5.937103 11.46629     ? 
1 1 1    4   34    5 o   36.497   8.7949   9.3465   5.1367  ?    8.6489   7.9340   9.8499   6.7400   36.024   12.921   36.970   11.935 -0.9461288 17.58978     ? 
1 1 1    4   34    6 o   99.095   6.8298   69.009   8.8562  ?    71.278   14.244   67.579   11.307   99.877   10.633   98.312   8.5750 1.565033 13.65950     ? 
1 1 1    4   34    7 o   70.771   8.8478   39.917   7.5258  ?    28.819   12.557   46.137   9.4013   60.358   15.447   81.185   8.6335 -20.82731 17.69558     ? 
1 1 1    4   34    8 o   20.595   6.7399  -5.3975   4.5001  ?   -1.6226   6.4070  -9.0730   6.3220   23.110   10.280   18.081   8.7195 5.028702 13.47977     ? 
1 1 1    4   34    9 o   44.944   8.7862   15.909   5.6691  ?    19.653   7.3289   10.333   8.9452   51.381   10.968   38.507   13.729 12.87389 17.57244     ? 
1 1 1    4   34   10 o   34.336   8.9320   7.4820   5.2934  ?    6.6530   6.7443   8.8119   8.5423   32.309   11.866   36.364   13.354 -4.054577 17.86402     ? 
1 1 1    4   34   11 o   36.603   9.1304   9.2458   5.4633  ?    8.4604   6.9507   10.515   8.8371   34.790   12.128   38.417   13.651 -3.627045 18.26077     ? 
1 1 1    4   34   12 o  103.157   6.7947   76.857   8.9269  ?    78.661   11.129   73.600   14.950  105.963   7.8301  100.350   11.107 5.612373 13.58948     ? 
1 1 1    4   34   13 o   66.542   8.2927   33.797   7.0685  ?    27.271   10.424   39.353   9.6176   58.999   13.469   74.085   9.6786 -15.08669 16.58550     ? 
1 1 1    4   34   14 o   79.334   6.4963   45.869   6.5374  ?    48.517   8.1998   41.249   10.830   83.402   7.3300   75.266   10.728 8.135880 12.99264     ? 
1 1 1    4   34   15 o   75.519   10.539   45.057   9.3851  ?    44.966   11.055   45.290   17.761   78.705   10.472   72.333   18.294 6.371895 21.07896     ? 
1 1 1    4   34   16 o  139.779   6.3431  139.639   11.204  ?   140.854   13.792  137.283   19.212  142.096   7.2362  137.463   10.420 4.633652 12.68624     ? 
1 1 1    4   34   17 o   57.093   8.2155   25.622   6.0212  ?    29.177   7.7976   20.372   9.4763   63.792   9.1132   50.394   13.672 13.39839 16.43107     ? 
1 1 1    4   34   18 o   77.369   7.3017   43.707   7.5130  ?    36.815   10.076   52.337   11.275   70.333   10.681   84.405   9.9593 -14.07278 14.60347     ? 
1 1 1    4   34   19 o  137.681   5.9101  136.482   10.904  ?   128.696   15.243  144.640   15.604  133.483   8.5138  141.878   8.1994 -8.395187 11.82014     ? 
1 1 1    4   34   20 o  149.070   5.8599  159.983   11.714  ?   155.538   16.485  164.517   16.648  146.879   8.3678  151.262   8.2058 -4.382782 11.71983     ? 
1 1 1    4   34   21 o  133.349   6.4902  128.854   11.460  ?   120.742   14.890  140.641   17.949  128.954   8.6087  137.744   9.7150 -8.789856 12.98045     ? 
1 1 1    4   34   22 o   81.987   6.7480   50.190   7.4185  ?    48.728   10.353   51.732   10.635   80.747   9.5590   83.227   9.5272 -2.479553 13.49598     ? 
1 1 1    4   34   23 o   49.492   8.6108   19.866   5.6528  ?    16.871   7.4557   23.914   8.6693   45.146   12.077   53.838   12.277 -8.692760 17.22155     ? 
1 1 1    4   34   24 o   61.312   8.1429   29.661   6.3531  ?    28.865   8.0502   30.977   10.345   61.874   9.7001   60.750   13.082 1.123367 16.28583     ? 
1 1 1    4   34   25 o   35.513   8.4023   10.414   4.9255  ?    13.481   6.6045   6.5703   7.3935   40.173   11.606   30.853   12.153 9.319462 16.80451     ? 
1 1 1    4   34   26 o  121.066   7.3841  118.923   11.478  ?   107.166   18.258  126.604   14.759  112.742   12.074  129.391   8.5039 -16.64941 14.76819     ? 
1 1 1    4   35    0 o   16.044   7.5847  -1.7522   4.4920  ?   -5.6152   7.7263   0.2203   5.5210   15.593   10.792   16.495   10.660 0.000000 0.000000     ? 
1 1 1    4   35    1 o   81.899   6.5192   47.998   7.1164  ?    42.560   10.132   53.295   9.9981   76.979   9.8124   86.818   8.5859 -9.838966 13.03841     ? 
1 1 1    4   35    2 o   26.175   7.5139   2.6321   4.1409  ?    1.6108   5.8936   3.6279   5.8194   25.063   10.479   27.286   10.771 -2.222874 15.02776     ? 
1 1 1    4   35    3 o   94.937   5.9281   63.846   7.4787  ?    61.324   11.219   65.864   10.033   92.881   9.0052   96.992   7.7122 -4.110283 11.85627     ? 
1 1 1    4   35    4 o   12.933   4.5230  -8.5767   2.7201  ?  -10.4337   3.5421  -5.9080   4.2464   10.868   5.4616   14.999   7.2111 -4.130960 9.045934     ? 
1 1 1    4   35    5 o   63.340   6.5181   28.639   5.5295  ?    29.945   7.7596   27.292   7.8817   64.932   8.9096   61.748   9.5164 3.184597 13.03620     ? 
1 1 1    4   35    6 o   65.364   6.3501   30.473   5.5453  ?    32.801   7.7511   28.031   7.9366   68.131   8.4819   62.598   9.4526 5.533203 12.70018     ? 
1 1 1    4   35    7 o   83.915   5.9413   50.170   6.5634  ?    60.986   9.3125   39.495   9.2519   93.448   7.4297   74.382   9.2734 19.06596 11.88262     ? 
1 1 1    4   35    8 o   93.030   6.1795   60.420   7.6503  ?    53.109   10.103   70.246   11.712   86.558   8.7024   99.503   8.7757 -12.94466 12.35902     ? 
1 1 1    4   35    9 o   29.915   8.5611   3.8484   5.4228  ?    6.0680   7.2740   1.0714   8.1361   31.879   12.192   27.952   12.022 3.926983 17.12226     ? 
1 1 1    4   35   10 o   42.421   7.6644   11.299   4.8814  ?    3.1767   6.1709   24.879   7.9793   27.168   10.968   57.674   10.709 -30.50605 15.32888     ? 
1 1 1    4   35   11 o  110.123   5.5356   84.802   7.9641  ?    82.647   10.128   88.292   12.891  108.874   6.9355  111.372   8.6296 -2.498985 11.07116     ? 
1 1 1    4   35   12 o  138.065   5.9745  136.070   11.050  ?   144.507   15.706  127.801   15.549  142.532   8.2152  133.599   8.6770 8.932312 11.94904     ? 
1 1 1    4   35   13 o   83.824   6.6462   51.383   7.3834  ?    50.269   11.236   52.229   9.7954   82.453   10.159   85.194   8.5721 -2.740967 13.29248     ? 
1 1 1    4   35   14 o   40.380   8.6163   12.046   5.3041  ?    6.6285   6.9730   19.484   8.1708   31.601   11.972   49.160   12.395 -17.55853 17.23256     ? 
1 1 1    4   35   15 o  125.818   5.7365  113.615   9.5420  ?   113.419   12.507  113.887   14.760  126.407   7.3765  125.228   8.7874 1.179085 11.47307     ? 
1 1 1    4   35   16 o   34.795   8.6343   9.1735   5.2079  ?    11.909   6.5968   4.6484   8.4848   38.791   11.703   30.798   12.699 7.992661 17.26857     ? 
1 1 1    4   35   17 o   52.940   8.1070   22.079   5.5902  ?    19.384   7.6485   25.169   8.1908   49.196   11.752   56.684   11.170 -7.488094 16.21391     ? 
1 1 1    4   35   18 o  127.231   5.6821  117.803   9.5834  ?   114.396   14.541  120.419   12.742  124.789   8.6874  129.673   7.3261 -4.884140 11.36411     ? 
1 1 1    4   35   19 o   42.330   9.4777   13.750   5.9300  ?    22.299   10.125   9.2868   7.3163   50.159   14.333   34.501   12.404 15.65770 18.95540     ? 
1 1 1    4   35   20 o   39.588   8.4512   13.283   5.3048  ?    6.5162   8.3286   17.903   6.8812   31.902   12.790   47.275   11.050 -15.37267 16.90237     ? 
1 1 1    4   35   21 o   26.813   8.0783   2.4973   5.1014  ?    3.3207   7.4480   1.7696   7.0016   27.790   11.709   25.837   11.132 1.953585 16.15653     ? 
1 1 1    4   35   22 o   43.481   9.0415   14.841   5.8556  ?    7.9638   7.3537   26.756   9.6797   32.085   12.261   54.878   13.291 -22.79338 18.08306     ? 
1 1 1    4   35   23 o   44.624   8.8197   18.260   5.7215  ?    22.467   7.6937   13.053   8.5580   51.508   11.434   37.740   13.432 13.76839 17.63948     ? 
1 1 1    4   36    0 o   26.061   10.889   6.6350   6.5110  ?    5.2165   10.533   7.5122   8.2832   25.464   15.716   26.659   15.075 0.000000 0.000000     ? 
1 1 1    4   36    1 f   43.721   8.3869   15.291   5.2072  ?    10.783   7.5436   19.394   7.1968   37.385   12.648   50.058   11.017 -12.67331 16.77390     ? 
1 1 1    4   36    2 o   52.659   8.1365   21.643   5.5545  ?    21.833   8.3795   21.494   7.4186   52.458   12.148   52.861   10.827 -0.4030800 16.27296     ? 
1 1 1    4   36    3 o   25.150   7.3619   2.2790   4.0334  ?    2.3596   6.0703   2.2152   5.3970   25.739   10.687   24.562   10.128 1.176327 14.72378     ? 
1 1 1    4   36    4 o   68.223   7.8350   36.501   6.7022  ?    25.545   9.6478   46.719   9.3175   56.054   13.072   80.392   8.6410 -24.33743 15.67003     ? 
1 1 1    4   36    5 o   32.533   8.2922   5.7290   4.8283  ?    13.252   7.8407   1.1334   6.1280   40.559   12.850   24.507   10.484 16.05203 16.58446     ? 
1 1 1    4   36    6 o   58.776   7.8670   26.619   5.9158  ?    28.061   9.1185   25.571   7.7738   59.680   11.809   57.872   10.397 1.808449 15.73393     ? 
1 1 1    4   36    7 f   92.095   6.1830   61.344   7.5535  ?    63.073   11.616   60.077   9.9424   92.721   9.3405   91.468   8.1039 1.252731 12.36602     ? 
1 1 1    4   36    8 o  131.141   6.0284  124.326   10.602  ?   127.401   15.020  121.272   14.965  132.865   8.4285  129.417   8.6213 3.446991 12.05677     ? 
1 1 1    4   36    9 o  137.233   6.0575  132.970   10.733  ?   148.924   18.143  124.381   13.312  142.241   9.5096  132.226   7.5061 10.01442 12.11500     ? 
1 1 1    4   36   10 o   40.403   9.1081   10.957   6.1319  ?    2.9649   7.9416   22.756   9.6496   28.629   12.078   52.176   13.636 -23.54761 18.21629     ? 
1 1 1    4   36   11 o   55.006   8.0263   23.014   5.8772  ?    14.015   7.7657   35.078   8.9916   41.356   12.742   68.657   9.7641 -27.30011 16.05253     ? 
1 1 1    4   36   12 o  101.280   6.2161   75.991   8.3027  ?    80.091   11.027   70.625   12.616  105.400   7.8001   97.160   9.6808 8.239250 12.43217     ? 
1 1 1    4   36   13 o  152.835   6.0279  171.389   12.352  ?   165.261   17.356  177.678   17.583  149.900   8.6323  155.770   8.4158 -5.869949 12.05576     ? 
1 1 1    4   36   14 o   68.456   7.2942   35.295   6.6466  ?    30.792   8.8056   41.259   10.133   63.429   10.350   73.482   10.281 -10.05385 14.58833     ? 
1 1 1    4   36   15 o   33.673   8.9137   8.3317   5.3240  ?    7.5878   6.8043   9.5061   8.5496   32.154   11.899   35.191   13.275 -3.037300 17.82744     ? 
1 1 1    4   36   16 o   63.965   7.4295   31.641   5.9144  ?    31.362   7.3678   32.145   9.9178   65.336   8.4074   62.594   12.252 2.742310 14.85892     ? 
1 1 1    4   36   17 o   33.232   8.2177   8.4951   5.1910  ?    13.535   6.5344  -0.1264   8.5463   40.330   11.512   26.134   11.731 14.19609 16.43543     ? 
1 1 1    4   36   18 o   59.608   9.1840   31.333   7.0927  ?    30.197   10.731   32.215   9.4518   57.313   14.064   61.903   11.815 -4.589478 18.36804     ? 
1 1 1    4   36   19 f   47.779   8.3238   19.997   5.4193  ?    24.662   7.5577   15.060   7.7751   54.791   10.668   40.766   12.781 14.02546 16.64756     ? 
1 1 1    4   37    0 o   58.940   12.038   31.537   8.1828  ?    30.319   10.765   33.204   12.594   58.560   15.856   59.320   18.117 -0.000000 0.000000     ? 
1 1 1    4   37    1 o  106.487   5.4192   81.884   7.7385  ?    79.777   10.916   84.013   10.972  105.025   7.7490  107.949   7.5779 -2.924004 10.83844     ? 
1 1 1    4   37    2 o  162.300   5.4147  189.334   11.722  ?   198.577   17.675  182.076   15.662  165.339   7.9699  159.262   7.3319 6.076523 10.82946     ? 
1 1 1    4   37    3 o   83.344   6.3316   51.317   7.0632  ?    48.816   9.6168   54.247   10.408   81.262   8.8231   85.426   9.0834 -4.164238 12.66311     ? 
1 1 1    4   37    4 o  107.404   5.5565   83.727   7.9901  ?    78.341   11.299   89.115   11.301  103.665   8.1261  111.142   7.5805 -7.477585 11.11293     ? 
1 1 1    4   37    5 o  111.136   5.8364   89.823   8.6364  ?    93.991   13.129   86.645   11.467  112.927   8.6677  109.346   7.8182 3.580925 11.67276     ? 
1 1 1    4   37    6 o   41.759   8.3557   14.219   5.0820  ?    19.112   7.2896   9.5921   7.0887   48.650   11.375   34.867   12.243 13.78353 16.71132     ? 
1 1 1    4   37    7 o  114.961   5.8252   96.701   8.9173  ?    98.712   12.020   94.238   13.298  116.922   7.6648  112.999   8.7739 3.922379 11.65030     ? 
1 1 1    4   37    8 o  104.871   5.9899   79.878   8.3768  ?    72.839   11.140   89.036   12.707   99.765   8.3251  109.976   8.6144 -10.21145 11.97976     ? 
1 1 1    4   37    9 o   63.571   7.0395   31.058   5.8276  ?    27.825   8.3010   34.200   8.1831   59.340   10.828   67.803   8.9979 -8.463329 14.07898     ? 
1 1 1    4   37   10 o   92.331   5.9791   63.389   7.3124  ?    53.445   10.416   73.055   10.269   84.349   9.2061  100.313   7.6319 -15.96413 11.95819     ? 
1 1 1    4   37   11 o  186.990   5.9673  253.270   13.641  ?   243.406   16.178  277.533   25.373  184.550   6.5355  189.431   9.9861 -4.880478 11.93457     ? 
1 1 1    4   37   12 o   50.554   8.5257   22.744   5.8075  ?    25.795   7.3320   17.607   9.5139   57.859   9.4477   43.250   14.195 14.60962 17.05134     ? 
1 1 1    4   37   13 o   33.905   8.4788   9.8705   4.9221  ?    11.531   6.1279   6.8509   8.2629   36.791   11.316   31.018   12.630 5.772488 16.95766     ? 
1 1 1    4   38    0 o   17.729   8.6458  -3.3102   6.3767  ?   -1.2699   7.4152  -9.1025   12.494   17.044   11.451   18.414   12.956 -0.000000 0.000000     ? 
1 1 1    4   38    1 o   39.361   8.5892   13.611   5.3615  ?    19.216   7.5109   7.7892   7.6556   47.078   11.891   31.645   12.397 15.43279 17.17832     ? 
1 1 1    4   38    2 o   64.174   7.3195   33.000   6.1229  ?    37.707   8.8937   28.760   8.4420   69.514   9.5387   58.835   11.105 10.67830 14.63901     ? 
1 1 1    4   38    3 o   51.926   8.0675   23.407   5.6155  ?    16.918   8.3137   28.852   7.6152   42.847   13.181   61.006   9.3065 -18.15852 16.13500     ? 
1 1 1    5    0    1 o  164.542   6.1654  183.142   13.518   90.000  179.456   19.095  186.844   19.139  162.855   8.8005  166.229   8.6372 0.000000 0.000000  0.22 
1 1 1    5    0    2 o  683.478   10.822  3114.42   85.776  180.000  3089.89   98.855  3189.15  172.557  678.416   10.870  688.540   18.716 -0.000000 0.000000  0.99 
1 1 1    5    0    3 o  1613.98   22.649 17585.88  462.190  270.000 17366.52  796.354 17697.30  567.562  1605.41   37.027  1622.56   26.094 -0.000000 0.000000  1.00 
1 1 1    5    0    4 o   85.582   9.0292   55.369   8.4745  180.000   60.950   10.425   44.495   14.551   94.217   8.4033   76.947   15.984 -0.000000 0.000000  0.43 
1 1 1    5    0    5 o  126.968   6.1830  109.672   10.413  270.000  112.191   14.740  107.163   14.712  128.464   8.6442  125.472   8.8427 0.000000 0.000000  0.14 
1 1 1    5    0    6 o  142.922   6.1815  138.577   11.742  180.000  133.215   16.572  143.981   16.639  140.085   8.9024  145.759   8.5785 -0.000000 0.000000  0.07 
1 1 1    5    0    7 o  972.617   12.043  6353.54  156.990   90.000  6452.13  223.169  6256.97  220.883  980.096   16.988  965.138   17.075 -0.000000 0.000000  1.00 
1 1 1    5    0    8 o  703.023   11.683  3279.87  103.534   0.0000  3446.83  182.079  3200.09  125.863  715.835   18.994  690.211   13.607 0.000000 0.000000  1.00 
1 1 1    5    0    9 o  119.677   8.0331  101.183   11.595   90.000  105.865   14.190   91.776   20.113  124.752   8.5734  114.603   13.588 -0.000000 0.000000  0.16 
1 1 1    5    0   10 o  668.843   11.450  3013.44   96.713   0.0000  2991.02  167.112  3024.74  118.590  666.677   18.722  671.010   13.188 0.000000 0.000000  1.00 
1 1 1    5    0   11 o  1342.83   22.265 12150.33  400.388  270.000 12570.07  573.825 11752.10  558.935  1365.48   31.368  1320.18   31.606 0.000000 0.000000  1.00 
1 1 1    5    0   12 o  611.880   8.8622  2515.76   72.662  180.000  2545.00  103.116  2486.91  102.406  615.419   12.504  608.341   12.562 0.000000 0.000000  1.00 
1 1 1    5    0   13 o  367.194   8.8269  919.385   40.797  270.000  942.456   50.232  874.675   69.929  374.356   10.020  360.032   14.535 0.000000 0.000000  0.97 
1 1 1    5    0   14 o  500.454   8.0175  1683.80   53.750  360.000  1717.15   76.357  1651.05   75.677  505.379   11.277  495.528   11.400 0.000000 0.000000  1.00 
1 1 1    5    0   15 o   34.302   8.2623   10.380   3.7659  270.000   14.829   5.3971   6.1582   5.2572   43.605   10.652   24.998   12.633 0.000000 0.000000  0.05 
1 1 1    5    0   16 o  523.224   8.1949  1841.44   57.446  360.000  1861.96   81.455  1821.13   81.029  526.133   11.555  520.315   11.624 0.000000 0.000000  1.00 
1 1 1    5    0   17 o  278.616   6.6894  522.950   24.934   90.000  522.440   35.252  523.460   35.270  278.479   9.4626  278.753   9.4580 -0.000000 0.000000  0.95 
1 1 1    5    0   18 o  249.125   6.5730  418.433   21.891  360.000  409.784   30.901  427.147   31.017  246.518   9.3763  251.731   9.2144 0.000000 0.000000  0.88 
1 1 1    5    0   19 o  332.846   6.9725  745.917   31.066  270.000  746.825   43.984  745.012   43.885  333.048   9.8657  332.644   9.8554 0.000000 0.000000  0.98 
1 1 1    5    0   20 o  801.661   10.521  4325.16  113.035   0.0000  4306.72  159.573  4343.73  160.139  799.943   14.884  803.378   14.873 -0.000000 0.000000  1.00 
1 1 1    5    0   21 o  481.411   7.9183  1558.94   51.057   90.000  1516.20   71.864  1602.49   72.552  474.725   11.301  488.097   11.095 0.000000 0.000000  0.22 
1 1 1    5    0   22 o  209.681   6.4915  296.898   18.166  180.000  285.181   25.685  308.625   25.697  205.489   9.3632  213.873   8.9939 0.000000 0.000000  0.13 
1 1 1    5    0   23 o   47.946   10.052   16.768   5.8220  270.000   30.933   10.223   9.9687   7.0829   64.028   13.529   31.865   14.871 0.000000 0.000000  0.03 
1 1 1    5    0   24 o  352.714   7.1218  836.978   33.629  360.000  850.776   47.750  823.399   47.368  355.610   10.029  349.819   10.114 0.000000 0.000000  0.98 
1 1 1    5    0   25 o  827.678   15.287  4619.67  169.425   90.000  4719.43  241.118  4522.39  238.116  836.541   21.521  818.815   21.715 0.000000 0.000000  1.00 
1 1 1    5    0   26 o  757.012   10.155  3852.71  103.019  180.000  3940.91  146.670  3766.83  144.730  765.580   14.294  748.444   14.429 -0.000000 0.000000  1.00 
1 1 1    5    0   27 o   11.385   5.6136  -4.3303   3.1086  270.000  -3.1901   4.4050  -5.4615   4.3875   12.097   8.3161   10.672   7.5428 -0.000000 0.000000  0.51 
1 1 1    5    0   28 o   40.760   10.500   15.118   5.5692   0.0000   18.890   7.7183   11.021   8.0438   48.064   13.807   33.455   15.823 -0.000000 0.000000  0.30 
1 1 1    5    0   29 o  205.375   6.6499  284.848   18.230  270.000  289.240   25.951  280.570   25.614  206.949   9.3930  203.801   9.4158 0.000000 0.000000  0.98 
1 1 1    5    0   30 o  167.464   6.7622  190.092   15.075  180.000  191.222   21.253  188.949   21.386  167.981   9.5021  166.948   9.6238 -0.000000 0.000000  0.06 
1 1 1    5    0   31 o  401.753   7.4952  1086.08   40.324   90.000  1095.24   57.302  1077.09   56.757  403.434   10.606  400.072   10.594 0.000000 0.000000  1.00 
1 1 1    5    0   32 o   84.016   8.7800   51.183   8.9556   0.0000   59.231   12.411   42.442   12.935   92.210   10.373   75.822   14.169 -0.000000 0.000000  1.00 
1 1 1    5    0   33 o  806.894   10.656  4385.24  115.221  270.000  4293.25  162.134  4479.10  163.774  798.317   15.154  815.471   14.985 0.000000 0.000000  1.00 
1 1 1    5    0   34 o   19.364   8.9781  -1.3011   5.7883  180.000  -1.6953   7.7932  -0.8161   8.6446   18.502   12.205   20.226   13.171 -0.000000 0.000000  0.96 
1 1 1    5    0   35 o  398.024   7.5226  1067.19   40.093   90.000  1068.31   56.381  1066.05   57.025  398.245   10.572  397.802   10.705 -0.000000 0.000000  1.00 
1 1 1    5    0   36 o   71.824   13.164   46.085   10.198  180.000   31.107   18.341   52.788   12.270   57.088   23.892   86.561   11.062 0.000000 0.000000  0.08 
1 1 1    5    0   37 o  218.643   6.8781  323.464   20.074  ?   328.131   28.183  318.658   28.600  220.282   9.5797  217.005   9.8725 -0.000000 0.000000     ? 
1 1 1    5    0   38 o  211.181   9.8467  304.978   27.573  ?   324.667   39.219  285.733   38.773  218.123   13.524  204.239   14.315 0.000000 0.000000     ? 
1 1 1    5    0   39 o  139.051   7.1287  131.961   13.113  ?   122.330   18.142  142.496   18.975  133.618   10.262  144.483   9.8980 -0.000000 0.000000     ? 
1 1 1    5    0   40 o  195.566   8.2350  256.356   20.544  ?   245.606   25.424  276.579   34.872  190.125   10.034  201.008   13.061 0.000000 0.000000     ? 
1 1 1    5    0   41 o   54.195   11.733   24.647   7.5006  ?    28.737   11.023   21.121   10.235   59.729   15.924   48.660   17.236 0.000000 0.000000     ? 
1 1 1    5    0   42 o   50.686   11.834   22.435   7.1882  ?    24.132   9.8876   20.532   10.469   53.955   15.735   47.417   17.679 -0.000000 0.000000     ? 
1 1 1    5    0   43 o  140.882   7.0807  136.084   13.221  ?   138.161   18.956  134.116   18.450  141.925   10.074  139.839   9.9526 0.000000 0.000000     ? 
1 1 1    5    0   44 o   38.540   11.940   14.622   6.5407  ?    12.536   9.4776   16.520   9.0379   35.210   17.112   41.869   16.657 0.000000 0.000000     ? 
1 1 1    5    0   45 f   71.815   9.5943   38.604   8.2761  ?    39.376   11.917   37.885   11.502   72.512   13.671   71.117   13.465 0.000000 0.000000     ? 
1 1 1    5    0   46 o   22.122   9.5550   2.1224   5.7454  ?   -3.1936   8.8127   6.0521   7.5770   18.656   12.519   25.587   14.438 0.000000 0.000000     ? 
1 1 1    5    0   47 o  107.634   10.263   86.234   12.964  ?    75.768   21.360   92.337   16.311  100.331   17.455  114.937   10.799 -0.000000 0.000000     ? 
1 1 1    5    0   48 o   47.250   14.911   20.614   10.534  ?    33.553   16.897   12.386   13.474   59.288   22.576   35.213   19.484 0.000000 0.000000     ? 
1 1 1    5    0   49 o   20.928   8.8405  -2.0611   5.6163  ?    8.4813   7.4983 -15.5339   8.4767   28.808   14.962   13.047   9.4219 -0.000000 0.000000     ? 
1 1 1    5    0   50 o   29.893   12.212   2.3719   9.2059  ?  -10.3295   12.457   17.655   13.665   19.326   13.452   40.459   20.385 -0.000000 0.000000     ? 
1 1 1    5    0   51 o   55.707   12.680   28.086   8.4468  ?    30.848   11.542   24.901   12.394   60.718   16.398   50.697   19.344 -0.000000 0.000000     ? 
1 1 1    5    0   52 o   84.647   10.259   55.800   10.117  ?    45.033   14.916   64.973   13.767   74.418   17.170   94.876   11.233 0.000000 0.000000     ? 
1 1 1    5    0   53 o   30.546   11.140   7.4094   6.6082  ?    0.3999   8.6787   17.080   10.194   20.546   13.310   40.547   17.867 -0.000000 0.000000     ? 
1 1 1    5    0   54 o   18.473   8.5344  -2.3761   5.6009  ?    3.8149   7.6509  -9.5252   8.2216   22.422   13.628   14.525   10.277 -0.000000 0.000000     ? 
1 1 1    5    0   55 o   14.283   7.0922  -8.7873   5.3775  ?  -16.4818   8.1230  -2.7843   7.1748   12.188   8.8563   16.377   11.080 0.000000 0.000000     ? 
1 1 1    5    0   56 o   26.494   9.9157   4.2665   6.3961  ?    14.464   8.3950  -9.8432   9.8749   36.796   16.214   16.192   11.419 -0.000000 0.000000     ? 
1 1 1    5    0   57 f   14.630   7.3442  -9.8505   5.7147  ?   -3.9763   8.7912 -14.1491   7.5204   17.346   11.878   11.914   8.6401 0.000000 0.000000     ? 
1 1 1    5    0   58 f   51.032   13.789   28.054   8.8281  ?    31.133   13.544   25.779   11.641   53.221   20.199   48.843   18.775 0.000000 0.000000     ? 
1 1 1    5    1    0 o   90.425   6.1745   56.366   7.3285  270.000   56.539   10.359   56.194   10.369   90.573   8.7119   90.278   8.7522 0.000000 0.000000  0.47 
1 1 1    5    1    1 o  1180.58   9.9168  9356.07  157.033   16.200  9335.97  221.901  9376.24  222.255  1179.31   14.028  1181.85   14.021 -2.541626 19.83360  0.98 
1 1 1    5    1    2 o   81.482   4.2378   44.553   4.6268  297.900   47.067   6.5641   42.070   6.5228   83.767   5.8422   79.196   6.1406 4.571449 8.475693  0.57 
1 1 1    5    1    3 o  1457.44   11.882 14262.75  232.275  316.300 14406.73  329.799 14121.04  327.189  1464.74   16.787  1450.15   16.821 14.59961 23.76447  0.99 
1 1 1    5    1    4 o  627.410   6.8270  2641.51   56.865   6.5000  2637.63   86.815  2644.42   75.256  626.989   10.323  627.832   8.9366 -0.8432007 13.65390  0.91 
1 1 1    5    1    5 o  1016.01   10.745  6898.91  137.947  133.200  6839.03  168.472  7020.73  240.301  1009.51   12.442  1022.51   17.521 -12.99762 21.48957  0.99 
1 1 1    5    1    6 o  922.904   8.1733  5715.49  101.176   85.700  5706.72  143.016  5724.28  143.152  922.195   11.562  923.613   11.555 -1.417908 16.34655  0.98 
1 1 1    5    1    7 o  698.365   7.2927  3273.72   67.611   97.300  3281.53   89.498  3263.33  103.192  699.360   9.5408  697.370   11.032 1.989929 14.58542  0.96 
1 1 1    5    1    8 o  1107.03   10.179  8232.99  149.612   4.6000  8267.54  198.201  8187.23  228.102  1109.81   13.315  1104.24   15.401 5.568848 20.35840  0.99 
1 1 1    5    1    9 o  564.960   6.9064  2141.65   52.334  305.600  2159.69   74.183  2123.78   73.842  567.329   9.7486  562.591   9.7855 4.737366 13.81277  0.94 
1 1 1    5    1   10 o  1010.07   10.122  6851.08  137.126  199.400  6817.49  193.650  6884.86  194.202  1007.59   14.329  1012.56   14.299 -4.968689 20.24303  0.97 
1 1 1    5    1   11 o  484.850   9.1269  1587.70   51.419   61.600  1560.25  102.312  1596.97   59.476  481.875   15.830  487.825   9.0898 -5.950531 18.25373  0.90 
1 1 1    5    1   12 o  181.537   5.6475  219.152   13.531  113.100  232.010   21.375  210.554   17.479  185.932   8.5709  177.143   7.3564 8.789429 11.29504  0.61 
1 1 1    5    1   13 o  893.724   8.6561  5374.87  102.729  176.600  5425.33  136.351  5308.63  156.231  898.705   11.311  888.743   13.106 9.962280 17.31221  0.97 
1 1 1    5    1   14 o  500.283   6.0916  1673.32   40.459  167.600  1632.26   53.235  1729.46   62.253  493.086   8.0491  507.480   9.1457 -14.39377 12.18326  0.91 
1 1 1    5    1   15 o  286.777   4.7241  552.036   18.170   65.000  560.128   25.730  543.986   25.663  288.875   6.6406  284.679   6.7208 4.195770 9.448099  0.91 
1 1 1    5    1   16 o  307.217   4.8014  633.643   19.785  145.900  637.576   27.998  629.719   27.963  308.170   6.7734  306.263   6.8071 1.906464 9.602853  0.69 
1 1 1    5    1   17 o  429.335   5.3177  1237.85   30.623  147.200  1245.69   43.358  1230.04   43.256  430.694   7.5054  427.977   7.5353 2.716644 10.63543  0.94 
1 1 1    5    1   18 o   43.998   5.2545   13.282   3.0006  325.300   11.018   4.2129   15.613   4.2749   39.773   8.1705   48.223   6.6093 -8.449978 10.50901  0.12 
1 1 1    5    1   19 o  554.483   5.9598  2065.83   44.324   70.700  2049.88   62.572  2081.89   62.795  552.334   8.4461  556.633   8.4107 -4.299133 11.91955  0.95 
1 1 1    5    1   20 o   58.064   4.8905   22.658   3.8008   28.800   20.892   5.3582   24.447   5.3923   55.782   7.1614   60.346   6.6620 -4.563866 9.781014  0.70 
1 1 1    5    1   21 o  387.345   5.1460  1007.44   26.735  191.600  994.986   37.742  1019.98   37.875  384.940   7.3098  389.749   7.2451 -4.809418 10.29201  0.97 
1 1 1    5    1   22 o  247.823   4.6600  412.229   15.490  124.300  409.119   21.908  415.337   21.903  246.888   6.6158  248.759   6.5645 -1.870712 9.319978  0.87 
1 1 1    5    1   23 o  512.304   6.6528  1762.29   45.703  142.000  1819.13   65.100  1707.05   64.178  520.455   9.3256  504.154   9.4907 16.30078 13.30564  0.96 
1 1 1    5    1   24 o  175.796   5.2302  207.486   12.315   55.600  222.205   17.539  193.174   17.295  181.951   7.1866  169.642   7.6007 12.30968 10.46032  0.85 
1 1 1    5    1   25 o  624.134   9.0433  2618.82   75.697  204.900  2562.10  106.477  2676.78  107.636  617.293   12.860  630.975   12.718 -13.68170 18.08667  0.98 
1 1 1    5    1   26 o  364.888   5.9104  893.857   28.927  322.000  896.844   40.957  890.885   40.861  365.496   8.3544  364.280   8.3627 1.216553 11.82083  0.96 
1 1 1    5    1   27 o  130.627   5.4499  115.455   9.3956  281.400  140.919   13.408   90.889   13.170  144.903   6.8988  116.351   8.4388 28.55209 10.89981  0.83 
1 1 1    5    1   28 o  459.903   5.9581  1417.71   36.385  143.000  1402.39   48.041  1438.32   55.720  457.034   7.8368  462.772   8.9768 -5.739014 11.91630  0.97 
1 1 1    5    1   29 o  314.064   4.9298  662.132   20.767  143.700  658.005   29.355  666.266   29.383  313.084   6.9903  315.045   6.9533 -1.960571 9.859656  0.88 
1 1 1    5    1   30 o  697.088   6.8253  3265.03   63.816   80.600  3252.76   90.170  3277.34   90.330  695.774   9.6620  698.401   9.6428 -2.626953 13.65058  0.99 
1 1 1    5    1   31 o  232.311   4.7498  362.328   14.799  269.500  356.236   20.889  368.467   20.969  230.348   6.7611  234.273   6.6732 -3.924500 9.499690  0.93 
1 1 1    5    1   32 o  153.473   4.7890  158.160   9.8579  254.300  157.245   13.979  159.065   13.904  153.031   6.8102  153.916   6.7349 -0.8851624 9.577978  0.83 
1 1 1    5    1   33 o   81.778   5.5595   45.013   6.0711  327.000   50.348   8.6470   39.827   8.5260   86.573   7.4466   76.983   8.2571 9.589531 11.11896  0.23 
1 1 1    5    1   34 o  100.121   5.2802   67.347   7.0906  240.700   66.711   9.9706   67.998   10.086   99.643   7.4602  100.599   7.4745 -0.9561310 10.56044  0.89 
1 1 1    5    1   35 o  399.725   5.3179  1073.99   28.508   32.400  1051.32   40.159  1097.02   40.477  395.467   7.5708  403.983   7.4700 -8.515717 10.63572  0.95 
1 1 1    5    1   36 o  301.569   5.7415  611.768   23.222   24.700  602.003   32.803  621.580   32.880  299.150   8.1751  303.988   8.0639 -4.837830 11.48301  0.96 
1 1 1    5    1   37 o  162.801   4.8728  178.304   10.636  ?   183.856   15.017  172.716   15.066  165.352   6.7710  160.249   7.0094 5.103165 9.745641     ? 
1 1 1    5    1   38 f  398.996   7.5705  1075.75   40.505  ?   1041.73   56.925  1110.63   57.646  392.579   10.811  405.413   10.601 -12.83432 15.14108     ? 
1 1 1    5    1   39 f  210.520   5.2357  298.687   14.632  ?   297.429   22.323  299.635   19.375  210.064   7.9229  210.976   6.8467 -0.9118195 10.47135     ? 
1 1 1    5    1   40 o  196.484   5.1874  258.769   13.546  ?   249.779   17.853  270.968   20.797  192.543   6.9128  200.426   7.7362 -7.883820 10.37481     ? 
1 1 1    5    1   41 o  180.069   5.1971  218.315   12.431  ?   215.261   16.424  222.411   19.022  178.671   6.8531  181.466   7.8151 -2.795303 10.39427     ? 
1 1 1    5    1   42 o  112.251   5.5028   85.309   8.2052  ?    86.222   10.908   84.119   12.452  113.007   7.1965  111.494   8.3266 1.513428 11.00559     ? 
1 1 1    5    1   43 o   46.241   8.3305   15.233   5.1537  ?    15.584   6.8372   14.771   7.8426   46.843   11.059   45.639   12.461 1.203430 16.66098     ? 
1 1 1    5    1   44 o  129.860   5.0530  114.537   8.7415  ?   130.839   12.437   98.623   12.289  139.101   6.6661  120.620   7.5956 18.48115 10.10598     ? 
1 1 1    5    1   45 o   90.724   5.5110   55.921   6.7050  ?    57.463   9.5441   54.418   9.4217   91.968   7.7370   89.480   7.8502 2.487137 11.02210     ? 
1 1 1    5    1   46 o  127.408   5.0774  110.295   8.6741  ?   114.102   12.336  106.573   12.199  129.601   7.0964  125.215   7.2637 4.386810 10.15480     ? 
1 1 1    5    1   47 o   62.782   6.9546   28.120   5.5163  ?    36.645   7.8300   19.719   7.7727   73.253   7.9692   52.311   11.400 20.94170 13.90911     ? 
1 1 1    5    1   48 o   78.628   6.7604   42.601   7.1263  ?    41.065   10.069   44.143   10.087   77.171   9.7279   80.086   9.3904 -2.915123 13.52078     ? 
1 1 1    5    1   49 o   21.240   6.7730  -2.9549   4.1247  ?   -1.0412   5.8398  -4.8600   5.8266   22.789   9.9879   19.691   9.1509 3.097847 13.54608     ? 
1 1 1    5    1   50 o  104.701   7.9432   77.655   11.147  ?    76.612   15.998   78.639   15.540  103.895   11.480  105.508   10.981 -1.612968 15.88631     ? 
1 1 1    5    1   51 o  100.265   6.1667   70.493   8.1411  ?    68.088   12.645   72.195   10.640   98.395   9.5810  102.135   7.7666 -3.739258 12.33350     ? 
1 1 1    5    1   52 o   42.495   8.7805   12.661   5.5380  ?    7.3046   7.3115   19.869   8.4820   33.812   12.364   51.177   12.471 -17.36555 17.56105     ? 
1 1 1    5    1   53 o   45.815   9.0018   16.310   5.7046  ?    14.029   9.2494   17.710   7.2471   43.068   13.989   48.562   11.333 -5.494015 18.00366     ? 
1 1 1    5    1   54 o   29.173   7.5244   0.7688   4.4999  ?    12.258   7.2650  -6.3833   5.7319   40.147   12.316   18.199   8.6469 21.94789 15.04873     ? 
1 1 1    5    1   55 o   42.826   8.9802   13.606   5.6149  ?    19.928   8.7709   9.2160   7.3090   50.071   12.959   35.581   12.435 14.48968 17.96043     ? 
1 1 1    5    1   56 o   39.443   8.5983   11.661   5.2189  ?    17.947   7.8965   6.7861   6.9543   47.138   12.343   31.748   11.974 15.38978 17.19666     ? 
1 1 1    5    1   57 o   27.381   7.9620   3.5767   4.7213  ?    4.6981   6.6758   2.4546   6.6780   28.558   11.450   26.205   11.067 2.353241 15.92409     ? 
1 1 1    5    1   58 o   33.839   8.2570   8.3474   5.1659  ?    1.1541   7.3548   15.352   7.2575   25.442   11.178   42.235   12.156 -16.79351 16.51393     ? 
1 1 1    5    2    0 o  241.852   6.4112  394.005   20.731  270.000  393.373   29.338  394.634   29.299  241.656   9.0804  242.048   9.0534 -0.000000 0.000000  0.66 
1 1 1    5    2    1 o  550.331   5.8787  2031.78   43.394   53.000  2029.97   61.368  2033.59   61.369  550.085   8.3174  550.576   8.3102 -0.4907837 11.75750  0.95 
1 1 1    5    2    2 o  362.928   4.9628  883.556   24.158  129.000  876.849   34.150  890.276   34.180  361.549   7.0420  364.307   6.9949 -2.758270 9.925578  0.95 
1 1 1    5    2    3 o  801.359   7.3791  4308.62   79.313  271.600  4348.03  112.504  4269.67  111.831  805.003   10.419  797.716   10.452 7.287292 14.75816  0.98 
1 1 1    5    2    4 o  486.326   5.5514  1586.48   36.209  187.400  1616.24   51.414  1557.19   51.002  490.852   7.8093  481.801   7.8922 9.051208 11.10276  0.92 
1 1 1    5    2    5 o  630.154   6.3419  2663.94   53.602  212.700  2639.35   75.626  2688.76   75.986  627.231   8.9892  633.076   8.9485 -5.844421 12.68390  0.92 
1 1 1    5    2    6 o  542.346   6.3342  1978.72   45.601  340.200  2012.56   60.585  1934.48   69.263  547.725   8.2466  536.966   9.6168 10.75885 12.66849  0.93 
1 1 1    5    2    7 o  861.491   12.296  4983.42  113.705   49.900  4982.69  127.147  4986.33  254.085  861.706   11.001  861.276   21.994 0.4308472 24.59211  0.97 
1 1 1    5    2    8 o  1055.05   9.8101  7494.05  137.482  251.400  7633.98  183.117  7313.26  208.137  1066.45   12.802  1043.66   14.868 22.79895 19.62017  0.98 
1 1 1    5    2    9 o  272.079   5.0443  498.037   18.200  194.800  486.756   27.747  506.556   24.112  269.361   7.6801  274.797   6.5418 -5.436829 10.08856  0.68 
1 1 1    5    2   10 o  1146.48   11.891  8816.09  172.208  313.000  8879.01  299.414  8784.98  210.511  1149.17   19.425  1143.79   13.722 5.373535 23.78271  0.98 
1 1 1    5    2   11 o  1266.92   11.393 10791.73  191.640  160.700 10754.21  292.285 10820.02  253.808  1264.80   17.229  1269.04   14.911 -4.245605 22.78541  0.99 
1 1 1    5    2   12 o  967.295   10.960  6289.67  139.345   41.700  6292.98  220.214  6287.47  179.953  967.273   16.973  967.317   13.870 -0.4388428E-01 21.91953  0.98 
1 1 1    5    2   13 o  327.723   4.8783  720.736   21.439   28.300  700.527   30.203  741.259   30.437  323.091   6.9695  332.355   6.8277 -9.264557 9.756621  0.95 
1 1 1    5    2   14 o  283.635   5.7948  543.983   20.773  243.600  551.844   25.523  528.556   35.752  286.747   6.6359  280.523   9.5019 6.224854 11.58970  0.92 
1 1 1    5    2   15 o  211.706   4.5004  300.839   12.778  249.400  294.623   18.040  307.096   18.101  209.510   6.4197  213.902   6.3089 -4.391953 9.000775  0.43 
1 1 1    5    2   16 f  222.761   4.5393  333.113   13.563   69.900  336.370   19.204  329.871   19.157  223.848   6.3960  221.674   6.4431 2.174622 9.078680  0.89 
1 1 1    5    2   17 o  555.047   5.9557  2069.57   44.339  297.300  2083.14   62.818  2056.10   62.592  556.862   8.4104  553.232   8.4350 3.629517 11.91147  0.97 
1 1 1    5    2   18 o  189.718   4.4762  241.685   11.387  293.400  234.506   16.089  248.892   16.119  186.892   6.4181  192.545   6.2414 -5.653000 8.952448  0.89 
1 1 1    5    2   19 o  654.409   6.5300  2878.42   57.317  273.800  2862.04   80.950  2894.89   81.168  652.540   9.2488  656.278   9.2209 -3.738159 13.06003  0.98 
1 1 1    5    2   20 o  145.417   4.4510  141.997   8.6752  160.700  135.428   12.248  148.610   12.289  142.038   6.4290  148.796   6.1574 -6.757980 8.902051  0.68 
1 1 1    5    2   21 o  210.634   4.5563  297.856   12.869  115.500  289.234   18.166  306.541   18.233  207.571   6.5249  213.697   6.3611 -6.125229 9.112503  0.93 
1 1 1    5    2   22 o  374.373   5.0950  940.830   25.584   90.700  942.424   36.196  939.238   36.167  374.690   7.2022  374.056   7.2086 0.6340637 10.18994  0.86 
1 1 1    5    2   23 o  390.262   5.9809  1022.55   31.306  155.100  1037.64   44.403  1007.63   44.145  393.127   8.4208  387.397   8.4957 5.730438 11.96185  0.98 
1 1 1    5    2   24 o  475.772   6.4420  1519.71   41.101   7.6000  1566.11   58.557  1474.66   57.703  482.933   9.0399  468.611   9.1804 14.32120 12.88408  0.94 
1 1 1    5    2   25 o  429.330   6.2105  1237.52   35.759  197.500  1264.41   50.828  1211.17   50.318  433.950   8.7325  424.710   8.8330 9.240234 12.42090  0.96 
1 1 1    5    2   26 o  456.105   7.0586  1391.63   42.350  233.800  1425.56   67.148  1369.22   54.573  460.640   10.868  451.570   9.0101 9.069946 14.11721  0.95 
1 1 1    5    2   27 o  270.234   4.7671  490.106   17.279  290.800  489.286   24.454  490.923   24.418  270.008   6.7524  270.460   6.7311 -0.4518433 9.534233  0.92 
1 1 1    5    2   28 o  442.357   5.8557  1308.71   34.403  326.800  1277.95   45.337  1350.48   52.825  436.288   7.7473  448.427   8.7827 -12.13879 11.71135  0.94 
1 1 1    5    2   29 o  134.960   4.7590  122.448   8.5958   4.9000  113.140   12.162  131.736   12.150  129.824   6.9846  140.097   6.4660 -10.27296 9.518049  0.68 
1 1 1    5    2   30 f  913.186   8.1805  5607.60  100.196   74.100  5665.74  142.241  5550.33  141.164  917.888   11.553  908.485   11.585 9.403198 16.36105  0.99 
1 1 1    5    2   31 o  242.567   4.7707  395.038   15.522   48.200  397.561   21.987  392.530   21.914  243.340   6.7366  241.794   6.7571 1.545441 9.541454  0.23 
1 1 1    5    2   32 o  239.805   4.7908  386.119   15.409   23.700  382.797   21.754  389.464   21.830  238.769   6.7926  240.841   6.7577 -2.071701 9.581533  0.89 
1 1 1    5    2   33 o  408.871   5.3368  1123.16   29.268  138.100  1120.95   41.344  1125.39   41.438  408.468   7.5463  409.275   7.5485 -0.8077087 10.67361  0.98 
1 1 1    5    2   34 o  290.445   5.3312  568.007   20.541  136.600  575.065   27.207  558.650   31.327  292.590   6.9325  288.299   8.1011 4.291290 10.66246  0.95 
1 1 1    5    2   35 o  364.260   5.5832  888.870   27.007  265.000  869.547   35.588  915.114   41.473  359.669   7.3769  368.850   8.3828 -9.181061 11.16643  0.94 
1 1 1    5    2   36 o   63.842   8.6049   29.290   6.9796  252.700   33.980   9.0944   22.568   10.887   71.031   9.5456   56.653   14.320 14.37798 17.20987  0.29 
1 1 1    5    2   37 o  312.594   5.3828  652.862   22.359  ?   625.020   29.410  690.994   34.418  304.811   7.1935  320.376   8.0093 -15.56561 10.76551     ? 
1 1 1    5    2   38 o  214.907   5.6756  311.434   16.308  ?   343.058   23.227  280.689   22.902  225.719   7.6719  204.095   8.3661 21.62370 11.35119     ? 
1 1 1    5    2   39 o   82.219   6.7145   44.847   7.1348  ?    48.715   12.005   42.735   8.8717   84.839   10.549   79.599   8.3095 5.240356 13.42905     ? 
1 1 1    5    2   40 o   73.297   6.4645   36.138   6.3122  ?    34.811   8.3861   37.873   9.5878   71.780   8.7102   74.814   9.5546 -3.033714 12.92900     ? 
1 1 1    5    2   41 o  143.473   5.4260  141.877   10.200  ?   157.079   13.551  122.009   15.492  152.649   6.6184  134.297   8.6001 18.35201 10.85197     ? 
1 1 1    5    2   42 o   80.709   5.6964   44.108   6.1421  ?    39.231   8.6095   49.163   8.7651   76.128   8.4316   85.290   7.6618 -9.162888 11.39275     ? 
1 1 1    5    2   43 o   27.780   7.5607   3.4661   3.9935  ?    4.5201   5.6654   2.4252   5.6300   29.186   10.846   26.374   10.536 2.812292 15.12135     ? 
1 1 1    5    2   44 o   49.868   7.5396   17.656   4.8905  ?    17.283   6.8719   18.038   6.9613   49.319   10.696   50.417   10.629 -1.098530 15.07920     ? 
1 1 1    5    2   45 o   53.033   7.4071   20.380   5.1354  ?    29.117   7.2497   11.580   7.2754   65.401   8.2644   40.665   12.295 24.73623 14.81414     ? 
1 1 1    5    2   46 o   80.690   5.7106   44.391   6.1792  ?    44.836   8.8480   43.967   8.6334   81.075   8.1364   80.306   8.0151 0.7693481 11.42114     ? 
1 1 1    5    2   47 o   80.492   6.1542   44.422   6.5859  ?    44.398   9.9889   44.441   8.7594   80.354   9.2679   80.629   8.0995 -0.2743073 12.30842     ? 
1 1 1    5    2   48 o   46.350   9.0971   15.918   6.2322  ?    8.2342   9.4674   21.794   8.2790   37.732   14.022   54.967   11.594 -17.23494 18.19412     ? 
1 1 1    5    2   49 o   34.433   8.2577   7.2785   4.7700  ?    3.2830   6.5860   11.686   6.9177   28.589   11.404   40.278   11.946 -11.68932 16.51541     ? 
1 1 1    5    2   50 o   42.264   9.9015   12.620   6.4522  ?    13.515   10.158   12.015   8.3541   43.548   14.677   40.980   13.294 2.567562 19.80304     ? 
1 1 1    5    2   51 o   80.357   6.5807   44.098   6.9956  ?    54.302   11.002   37.172   9.0636   87.940   9.3277   72.774   9.2854 15.16589 13.16150     ? 
1 1 1    5    2   52 o   33.372   8.3992   5.4695   5.1698  ?   -0.4081   6.8976   13.004   7.8094   25.045   10.919   41.698   12.766 -16.65335 16.79840     ? 
1 1 1    5    2   53 o   78.993   6.4664   44.531   6.7454  ?    36.127   9.5661   52.841   9.5130   71.094   10.032   86.892   8.1623 -15.79797 12.93285     ? 
1 1 1    5    2   54 o   36.213   8.4678   9.6141   4.7829  ?    9.3915   6.9468   9.8146   6.5951   35.972   12.138   36.455   11.810 -0.4825058 16.93568     ? 
1 1 1    5    2   55 o   19.140   6.4086  -6.2237   4.2848  ?   -4.6413   6.6528  -7.3453   5.6013   21.021   9.7720   17.259   8.2939 3.761732 12.81720     ? 
1 1 1    5    2   56 o   31.779   8.4780   6.8054   4.9545  ?    5.5193   7.4558   7.8223   6.6300   30.692   12.168   32.866   11.809 -2.174629 16.95598     ? 
1 1 1    5    2   57 f   43.918   8.3248   15.694   5.4772  ?    7.6761   7.6421   24.162   7.8540   32.680   12.497   55.157   11.002 -22.47709 16.64964     ? 
1 1 1    5    2   58 o   41.890   8.9068   15.359   5.5387  ?    19.173   7.9121   11.695   7.7560   47.019   12.377   36.761   12.812 10.25758 17.81363     ? 
1 1 1    5    3    0 o  1477.76   17.025 14674.35  337.247   90.000 14806.71  478.616 14543.83  475.280  1484.38   24.053  1471.13   24.101 0.000000 0.000000  1.00 
1 1 1    5    3    1 f  1261.19   10.479 10676.38  177.258  332.000 10800.12  251.809 10554.83  249.569  1268.43   14.801  1253.94   14.838 14.49011 20.95800  0.98 
1 1 1    5    3    2 o  129.213   4.2700  111.983   7.3994  255.800  114.657   10.507  109.352   10.422  130.743   5.9915  127.683   6.0855 3.060249 8.539996  0.64 
1 1 1    5    3    3 o  787.402   7.8605  4140.62   82.106   7.3000  4033.77  107.755  4288.54  126.781  775.373   10.361  799.431   11.824 -24.05768 15.72091  0.98 
1 1 1    5    3    4 f  505.098   6.1090  1713.69   40.957   75.500  1696.26   62.432  1726.86   54.267  502.828   9.2569  507.367   7.9742 -4.538879 12.21794  0.94 
1 1 1    5    3    5 o  415.815   6.3738  1161.00   33.544  100.600  1163.06   41.136  1156.91   57.949  416.392   7.3653  415.239   10.405 1.152435 12.74769  0.63 
1 1 1    5    3    6 o  586.350   7.4771  2313.97   55.455  138.400  2328.24   68.043  2285.75   95.703  589.102   8.6113  583.598   12.226 5.504272 14.95429  0.97 
1 1 1    5    3    7 o  283.029   5.0490  537.614   18.974  100.200  539.124   25.130  535.611   28.936  283.497   6.6088  282.561   7.6350 0.9359131 10.09797  0.77 
1 1 1    5    3    8 o  1112.76   9.4602  8311.91  141.191  239.500  8408.06  200.530  8217.38  198.831  1119.14   13.359  1106.37   13.399 12.76611 18.92039  0.99 
1 1 1    5    3    9 o  646.816   7.8937  2805.43   64.563  212.000  2815.74  111.933  2800.29   79.036  647.620   12.886  646.011   9.1214 1.609314 15.78747  0.96 
1 1 1    5    3   10 o  790.156   8.8895  4111.48   88.482  205.500  4424.68  157.088  3965.94  107.086  811.624   14.430  768.688   10.386 42.93628 17.77906  0.92 
1 1 1    5    3   11 o  569.003   6.4900  2172.84   49.028   68.300  2173.93   74.873  2172.03   64.870  569.096   9.8088  568.909   8.5012 0.1874390 12.98008  0.98 
1 1 1    5    3   12 o  140.262   4.7342  132.269   8.8036   73.400  133.777   11.637  130.251   13.462  141.204   6.1441  139.319   7.2041 1.885117 9.468352  0.18 
1 1 1    5    3   13 o  362.865   5.4166  884.265   26.089   94.700  880.666   39.829  886.970   34.528  362.195   8.1985  363.535   7.0811 -1.339935 10.83320  0.94 
1 1 1    5    3   14 o  161.149   4.3988  174.338   9.5024  157.000  181.522   13.457  167.193   13.420  164.464   6.1002  157.835   6.3392 6.628967 8.797621  0.83 
1 1 1    5    3   15 o  317.911   5.2186  676.699   22.039  309.500  665.250   29.098  692.103   33.751  314.790   6.8917  321.032   7.8383 -6.241699 10.43713  0.91 
1 1 1    5    3   16 o  352.607   4.9753  834.807   23.531  240.200  837.876   33.292  831.744   33.263  353.255   7.0264  351.959   7.0460 1.296265 9.950662  0.95 
1 1 1    5    3   17 o  456.567   5.4478  1400.01   33.362  336.700  1399.13   47.167  1400.89   47.195  456.424   7.7044  456.710   7.7042 -0.2857361 10.89555  0.97 
1 1 1    5    3   18 o  232.708   4.5802  363.615   14.294   11.200  372.620   20.259  354.690   20.170  235.580   6.4114  229.837   6.5427 5.743179 9.160364  0.80 
1 1 1    5    3   19 o  364.355   5.0457  891.410   24.658  148.700  898.172   34.924  884.688   34.820  365.734   7.1193  362.977   7.1521 2.757843 10.09140  0.86 
1 1 1    5    3   20 o  157.915   4.4635  167.404   9.4532  254.000  164.821   13.375  169.982   13.363  156.697   6.3635  159.134   6.2607 -2.436859 8.926909  0.82 
1 1 1    5    3   21 o  285.566   4.7602  547.426   18.232  354.000  554.875   25.844  540.046   25.724  287.501   6.7019  283.631   6.7618 3.869965 9.520391  0.91 
1 1 1    5    3   22 o  348.823   4.9964  816.709   23.375  323.600  830.633   33.152  802.942   32.964  351.781   7.0261  345.864   7.1057 5.916840 9.992825  0.91 
1 1 1    5    3   23 o  193.329   5.8147  249.176   14.821   71.500  241.830   19.135  260.190   23.431  189.809   7.5158  196.848   8.8744 -7.039276 11.62936  0.90 
1 1 1    5    3   24 o  303.819   5.5873  619.636   22.769  167.000  625.452   32.291  613.887   32.109  305.237   7.8872  302.401   7.9162 2.836273 11.17469  0.84 
1 1 1    5    3   25 o  420.935   6.8833  1190.84   38.070  202.100  1185.94   60.163  1194.12   49.164  420.149   10.676  421.720   8.6916 -1.570953 13.76651  0.89 
1 1 1    5    3   26 o  634.478   8.3037  2702.75   69.279   15.700  2718.36  109.493  2692.32   89.463  635.878   12.838  633.078   10.536 2.799438 16.60749  0.99 
1 1 1    5    3   27 o   75.492   5.6376   38.113   5.6750  144.600   36.973   7.5762   39.570   8.5659   74.214   7.6110   76.770   8.3188 -2.555527 11.27515  0.74 
1 1 1    5    3   28 o  196.417   5.0242  258.589   13.111   25.300  256.201   17.348  261.770   20.021  195.373   6.6202  197.461   7.5592 -2.087708 10.04831  0.53 
1 1 1    5    3   29 o  683.946   7.2855  3143.77   66.156   88.300  3144.29   87.547  3143.07  101.006  684.114   9.5409  683.779   11.013 0.3345947 14.57106  0.98 
1 1 1    5    3   30 o  391.655   7.0799  1043.44   34.987  141.700  993.219   60.074  1069.21   43.040  384.292   11.655  399.018   8.0419 -14.72623 14.15989  0.92 
1 1 1    5    3   31 o  757.516   7.2085  3858.54   73.242  240.600  3859.98  103.615  3857.10  103.545  757.657   10.196  757.375   10.193 0.2824707 14.41697  0.99 
1 1 1    5    3   32 o  322.670   5.0063  699.157   21.667   66.300  694.719   30.621  703.607   30.662  321.643   7.0978  323.696   7.0621 -2.053253 10.01260  0.95 
1 1 1    5    3   33 o  402.484   5.3101  1088.38   28.665  264.700  1070.85   40.434  1106.08   40.643  399.223   7.5510  405.745   7.4681 -6.521667 10.62027  0.96 
1 1 1    5    3   34 o  461.760   5.5785  1432.99   34.549   40.200  1412.91   48.751  1453.25   48.968  458.505   7.9272  465.014   7.8510 -6.509247 11.15698  0.98 
1 1 1    5    3   35 o   63.813   6.7723   28.234   5.5298   0.1000   34.551   7.7897   21.817   7.8514   71.675   8.1027   55.951   10.854 15.72423 13.54458  0.43 
1 1 1    5    3   36 o  387.019   6.0771  1008.10   31.546  ?   1000.54   44.600  1015.67   44.625  385.562   8.6242  388.475   8.5643 -2.913086 12.15417     ? 
1 1 1    5    3   37 o  173.499   5.2824  204.783   12.114  ?   218.444   16.164  187.278   18.297  180.231   6.6863  166.766   8.1799 13.46457 10.56486     ? 
1 1 1    5    3   38 o  202.589   5.6315  276.466   15.302  ?   273.504   21.627  279.435   21.654  201.498   8.0019  203.680   7.9261 -2.181641 11.26296     ? 
1 1 1    5    3   39 o   99.838   6.3325   65.700   8.1339  ?    72.932   13.891   61.926   10.034  103.835   9.9737   95.840   7.8056 7.995720 12.66498     ? 
1 1 1    5    3   40 o  251.237   5.2410  424.518   17.507  ?   433.945   26.703  417.412   23.185  253.593   7.8507  248.880   6.9454 4.712189 10.48197     ? 
1 1 1    5    3   41 o   36.095   8.4596   8.2011   4.9165  ?    4.9981   6.9722   11.369   6.9339   31.693   11.980   40.496   11.947 -8.802721 16.91920     ? 
1 1 1    5    3   42 o   46.651   7.6517   15.957   5.0178  ?    7.5023   7.5503   22.644   6.7153   35.488   12.618   57.815   8.6597 -22.32645 15.30338     ? 
1 1 1    5    3   43 o   94.313   5.4456   60.278   6.8640  ?    66.852   9.7938   53.932   9.6229   99.411   7.3450   89.214   8.0417 10.19719 10.89116     ? 
1 1 1    5    3   44 o   31.795   7.8886   5.5437   4.3129  ?    9.3318   6.3972   2.3871   5.8396   36.947   11.595   26.643   10.700 10.30413 15.77714     ? 
1 1 1    5    3   45 o  103.535   5.2939   72.823   7.3488  ?    71.021   10.441   74.592   10.345  102.243   7.6137  104.826   7.3576 -2.583153 10.58783     ? 
1 1 1    5    3   46 o   60.708   6.6049   25.297   5.3716  ?    23.933   7.6073   26.654   7.5860   59.035   9.6072   62.381   9.0664 -3.346111 13.20973     ? 
1 1 1    5    3   47 o   61.976   6.5941   26.431   5.4777  ?    27.819   7.8265   25.098   7.6692   63.596   9.1752   60.356   9.4734 3.239872 13.18822     ? 
1 1 1    5    3   48 o   36.238   8.8180   8.5596   5.1911  ?    8.1871   7.3734   8.9257   7.3098   35.768   12.490   36.707   12.451 -0.9394875 17.63602     ? 
1 1 1    5    3   49 o   80.269   6.3575   44.487   6.8155  ?    43.648   9.1871   45.514   10.164   79.531   8.6123   81.008   9.3541 -1.477081 12.71501     ? 
1 1 1    5    3   50 o   35.713   9.4663   7.1545   6.4470  ?    0.7909   10.306   11.246   8.2638   31.495   13.538   39.932   13.235 -8.437235 18.93261     ? 
1 1 1    5    3   51 o   62.025   8.0812   28.669   6.3821  ?    25.174   9.9879   31.082   8.2968   57.552   13.217   66.499   9.3019 -8.946842 16.16238     ? 
1 1 1    5    3   52 o   99.559   6.3869   70.424   8.4056  ?    76.040   11.304   63.478   12.571  104.510   8.0639   94.608   9.9068 9.901985 12.77382     ? 
1 1 1    5    3   53 f   37.899   8.4397   10.129   5.2623  ?    16.112   7.2827   3.5933   7.6121   46.057   11.751   29.741   12.118 16.31600 16.87943     ? 
1 1 1    5    3   54 o   69.577   7.6836   36.026   6.8718  ?    29.138   9.7635   42.789   9.6734   61.753   12.220   77.401   9.3177 -15.64827 15.36729     ? 
1 1 1    5    3   55 o   27.835   8.0191   2.3462   5.0450  ?   -2.9504   7.3756   7.0034   6.9161   23.382   10.655   32.289   11.987 -8.906845 16.03822     ? 
1 1 1    5    3   56 o   25.092   7.6340   0.9590   4.6561  ?    2.3559   6.7427  -0.3142   6.4373   26.557   11.163   23.627   10.417 2.930044 15.26799     ? 
1 1 1    5    3   57 o   30.989   8.3677   6.1689   4.9460  ?    9.6094   7.2735   3.2096   6.7457   34.925   12.388   27.052   11.252 7.872908 16.73534     ? 
1 1 1    5    3   58 o   28.626   8.0663   4.6208   4.9586  ?   -0.1537   7.1078   9.1478   6.9211   23.933   10.723   33.319   12.053 -9.386494 16.13260     ? 
1 1 1    5    4    0 o  1146.72   16.806  8836.59  243.464  270.000  8828.40  298.180  8852.99  421.695  1146.39   19.404  1147.04   27.445 -0.000000 0.000000  1.00 
1 1 1    5    4    1 o  240.183   5.2033  386.973   16.763  120.700  385.376   23.705  388.570   23.706  239.687   7.3736  240.678   7.3435 -0.9913025 10.40655  0.93 
1 1 1    5    4    2 f  2409.26   21.862 39080.13  706.407   36.100 38371.13  991.046 39812.41  1007.17  2387.04   30.953  2431.48   30.882 -44.44043 43.72437  1.00 
1 1 1    5    4    3 o  1134.93   11.795  8683.20  169.461  243.800  8753.44  208.204  8545.33  291.681  1142.00   13.592  1127.87   19.281 14.12354 23.59029  0.99 
1 1 1    5    4    4 o  590.301   7.8731  2333.56   61.086  159.000  2315.06   78.736  2361.54   96.820  587.400   9.9934  593.201   12.169 -5.801270 15.74617  0.91 
1 1 1    5    4    5 o  697.674   8.2380  3257.38   72.689   96.400  3239.19   88.916  3294.04  126.214  694.823   9.5407  700.526   13.433 -5.703613 16.47598  0.98 
1 1 1    5    4    6 o  850.658   8.8958  4856.17  101.488  335.700  4958.90  144.480  4756.11  142.589  859.541   12.532  841.776   12.629 17.76428 17.79153  0.97 
1 1 1    5    4    7 o  770.482   7.2230  3980.63   74.611  276.300  4152.12  107.043  3818.58  104.053  786.612   10.145  754.351   10.284 32.26086 14.44603  0.96 
1 1 1    5    4    8 o  369.673   6.1819  922.690   28.876   4.3000  899.662   49.768  934.377   35.455  366.144   10.134  373.203   7.0828 -7.059143 12.36374  0.65 
1 1 1    5    4    9 o  682.722   8.1687  3134.75   70.556  267.200  3111.64  121.861  3146.40   86.535  680.714   13.347  684.729   9.4221 -4.015564 16.33743  0.96 
1 1 1    5    4   10 o  853.367   8.3548  4893.31   94.658  125.800  4865.43  144.323  4914.35  125.396  851.157   12.642  855.576   10.927 -4.419556 16.70953  0.98 
1 1 1    5    4   11 o  1238.36   10.349 10307.88  171.900   47.400 10192.00  242.062 10425.77  244.157  1231.34   14.656  1245.39   14.616 -14.04883 20.69893  0.99 
1 1 1    5    4   12 f  577.293   6.5553  2240.47   50.237  357.700  2257.40   66.584  2218.08   76.545  579.879   8.5607  574.706   9.9299 5.173096 13.11064  0.96 
1 1 1    5    4   13 o  297.033   5.1275  591.744   20.219  223.200  595.631   30.932  588.844   26.717  297.865   7.7423  296.200   6.7248 1.664795 10.25500  0.94 
1 1 1    5    4   14 o  170.207   4.4233  194.445   10.098   24.800  196.660   14.297  192.241   14.264  171.175   6.2271  169.240   6.2837 1.935211 8.846502  0.53 
1 1 1    5    4   15 o  236.860   4.9245  375.117   15.500  256.100  365.718   20.454  387.796   23.756  233.405   6.5334  240.314   7.3701 -6.909637 9.849057  0.86 
1 1 1    5    4   16 o  278.112   5.0893  520.094   18.782   14.400  524.519   24.870  514.220   28.652  279.516   6.6335  276.707   7.7200 2.808899 10.17852  0.91 
1 1 1    5    4   17 o  371.047   5.0641  924.554   25.203   55.500  930.562   35.675  918.567   35.609  372.251   7.1451  369.842   7.1783 2.409119 10.12820  0.91 
1 1 1    5    4   18 o  576.675   6.0851  2234.72   47.068   9.9000  2229.42   66.509  2240.03   66.618  575.990   8.6088  577.360   8.6024 -1.369568 12.17016  0.98 
1 1 1    5    4   19 o  357.557   5.0183  858.377   24.067  258.000  854.118   34.003  862.653   34.069  356.667   7.1078  358.446   7.0861 -1.778809 10.03659  0.92 
1 1 1    5    4   20 o  548.343   6.4086  2019.80   46.652  195.400  2016.51   61.697  2024.19   71.291  547.896   8.3954  548.790   9.6850 -0.8940430 12.81729  0.96 
1 1 1    5    4   21 o  211.034   4.9279  298.999   13.804   73.400  299.226   18.259  298.695   21.090  211.142   6.4473  210.926   7.4544 0.2164154 9.855731  0.92 
1 1 1    5    4   22 o  298.359   5.8775  594.681   22.188  240.200  588.760   27.124  606.656   38.573  296.181   6.8277  300.538   9.5688 -4.357635 11.75495  0.68 
1 1 1    5    4   23 o   73.395   7.0347   39.408   6.2363  244.000   49.389   8.2236   25.899   9.5670   85.782   7.1473   61.008   12.119 24.77428 14.06933  0.21 
1 1 1    5    4   24 o  671.499   7.1574  3010.36   63.745  137.000  3148.99   98.691  2911.12   83.500  684.614   10.748  658.384   9.4555 26.22974 14.31487  0.98 
1 1 1    5    4   25 o   69.819   6.5260   31.633   6.0054  324.300   39.457   9.6206   26.638   7.6870   76.653   9.3573   62.984   9.0991 13.66809 13.05193  0.64 
1 1 1    5    4   26 o  622.568   6.8853  2602.69   56.901   64.200  2600.32   75.239  2605.85   86.969  622.301   9.0140  622.834   10.410 -0.5335693 13.77057  0.98 
1 1 1    5    4   27 o  619.750   6.8718  2578.90   56.531  186.100  2587.80   86.456  2572.26   74.717  620.612   10.386  618.886   9.0008 1.726196 13.74356  0.98 
1 1 1    5    4   28 o  159.150   4.6636  169.999   9.9539  120.600  173.969   14.132  166.090   14.022  160.995   6.5445  157.305   6.6458 3.690002 9.327265  0.66 
1 1 1    5    4   29 o  454.393   5.9545  1387.54   35.920   81.300  1392.94   47.568  1380.37   54.790  455.469   7.7864  453.318   9.0111 2.150665 11.90910  0.97 
1 1 1    5    4   30 o  112.382   4.9769   84.837   7.4968   80.600   81.297   10.615   88.360   10.590  110.039   7.1917  114.725   6.8817 -4.686218 9.953784  0.68 
1 1 1    5    4   31 o  295.031   4.9022  584.492   19.399  310.100  585.212   27.435  583.772   27.434  295.213   6.9287  294.849   6.9368 0.3638000 9.804404  0.92 
1 1 1    5    4   32 o  285.096   5.7541  545.668   21.779  177.500  548.796   33.307  543.331   28.785  285.774   8.6893  284.418   7.5456 1.356384 11.50821  0.95 
1 1 1    5    4   33 o  639.597   6.5088  2751.37   55.839  206.200  2749.51   78.973  2753.24   78.963  639.379   9.2086  639.814   9.2012 -0.4349365 13.01768  0.98 
1 1 1    5    4   34 o  403.750   5.7512  1095.79   30.828  328.300  1096.17   47.080  1095.50   40.788  403.744   8.6937  403.757   7.5316 -0.1266479E-01 11.50240  0.97 
1 1 1    5    4   35 o  499.509   6.2524  1684.96   41.446  165.900  1636.85   62.896  1721.89   55.101  493.049   9.5105  505.968   8.1192 -12.91898 12.50489  0.97 
1 1 1    5    4   36 o  319.728   7.1031  689.195   30.457  ?   676.244   43.124  702.083   43.021  316.713   10.151  322.743   9.9380 -6.029327 14.20620     ? 
1 1 1    5    4   37 o  455.611   5.5767  1397.50   34.074  ?   1361.03   47.959  1434.67   48.418  449.594   7.9529  461.628   7.8198 -12.03406 11.15338     ? 
1 1 1    5    4   38 o  153.515   6.4133  159.315   12.910  ?   157.391   20.475  160.585   16.632  152.647   10.000  154.383   8.0320 -1.736786 12.82651     ? 
1 1 1    5    4   39 f  107.699   5.5029   77.159   7.8831  ?    86.491   12.144   70.365   10.363  113.234   7.9960  102.165   7.5625 11.06897 11.00578     ? 
1 1 1    5    4   40 o   39.673   7.9809   10.946   4.4803  ?    12.597   6.3139   9.2721   6.3584   42.299   11.019   37.048   11.549 5.251293 15.96183     ? 
1 1 1    5    4   41 o   77.667   6.2023   40.027   6.3954  ?    34.942   8.3624   47.193   9.9262   71.850   8.6772   83.484   8.8644 -11.63450 12.40451     ? 
1 1 1    5    4   42 o   72.167   5.9982   35.297   5.8039  ?    34.439   8.2465   36.139   8.1699   71.285   8.6247   73.049   8.3383 -1.764000 11.99639     ? 
1 1 1    5    4   43 o  116.468   5.1577   91.801   8.0512  ?    96.192   11.415   87.453   11.358  119.263   7.1356  113.674   7.4493 5.589195 10.31548     ? 
1 1 1    5    4   44 o  105.241   5.3009   75.120   7.4813  ?    77.095   10.615   73.171   10.546  106.626   7.4221  103.855   7.5705 2.771561 10.60187     ? 
1 1 1    5    4   45 o   60.950   7.0882   25.939   5.5892  ?    31.377   8.0534   20.885   7.7632   67.785   8.8577   54.116   11.068 13.66939 14.17644     ? 
1 1 1    5    4   46 o   46.501   7.8677   15.500   4.8507  ?    17.401   6.9977   13.741   6.7300   49.272   10.879   43.729   11.369 5.543194 15.73534     ? 
1 1 1    5    4   47 o   69.179   6.2737   32.904   5.8135  ?    30.884   8.2019   34.944   8.2412   66.996   9.1274   71.362   8.6098 -4.366821 12.54744     ? 
1 1 1    5    4   48 o  117.349   6.5703   93.369   10.253  ?    84.139   13.463  106.111   15.818  110.619   9.0740  124.078   9.5047 -13.45844 13.14069     ? 
1 1 1    5    4   49 o  120.400   5.3232   99.702   8.5661  ?    90.471   12.137  108.863   12.091  114.701   7.8891  126.099   7.1489 -11.39890 10.64636     ? 
1 1 1    5    4   50 o   45.832   10.374   15.281   7.0958  ?    16.483   11.308   14.499   9.1133   47.263   15.474   44.401   13.823 2.862011 20.74884     ? 
1 1 1    5    4   51 o  149.573   5.5382  154.890   11.005  ?   158.436   16.832  152.242   14.544  150.734   8.3252  148.412   7.3060 2.321869 11.07641     ? 
1 1 1    5    4   52 o   37.631   8.6239   10.022   5.0425  ?    12.817   7.3257   7.5044   6.9513   41.447   12.294   33.815   12.098 7.631966 17.24782     ? 
1 1 1    5    4   53 f   33.577   8.7243   5.7546   5.1799  ?    2.0027   6.4740   12.430   8.6352   26.458   11.016   40.695   13.531 -14.23608 17.44851     ? 
1 1 1    5    4   54 o   59.212   14.852   32.638   14.723  ?    34.535   18.157   28.996   25.161   61.930   19.548   56.494   22.367 5.435966 29.70487     ? 
1 1 1    5    4   55 o   34.321   8.5078   8.6872   4.8801  ?    7.1449   7.2707   9.9517   6.5834   32.593   12.253   36.049   11.807 -3.455372 17.01563     ? 
1 1 1    5    4   56 o   31.461   8.4610   6.5895   4.9546  ?    5.5142   7.0284   7.6517   6.9854   30.189   11.863   32.733   12.068 -2.544565 16.92199     ? 
1 1 1    5    4   57 o   19.560   6.5269  -5.4770   4.4950  ?   -7.3084   6.5552  -3.8517   6.1755   18.889   9.0492   20.231   9.4083 -1.342537 13.05389     ? 
1 1 1    5    4   58 o   36.536   8.5332   11.134   5.5120  ?    3.4042   8.0281   18.028   7.5814   27.732   11.935   45.339   12.199 -17.60698 17.06642     ? 
1 1 1    5    5    0 o  563.301   10.366  2139.93   73.744   90.000  2113.84  127.190  2153.15   90.510  560.459   16.954  566.143   11.931 0.000000 0.000000  0.99 
1 1 1    5    5    1 o  895.089   9.2197  5376.58  110.678  260.700  5487.89  157.633  5268.34  155.434  904.227   12.997  885.950   13.080 18.27686 18.43949  0.98 
1 1 1    5    5    2 o  803.421   7.4168  4331.19   79.925  111.900  4360.04  113.317  4302.62  112.746  806.084   10.481  800.758   10.497 5.325806 14.83366  0.98 
1 1 1    5    5    3 o  692.331   6.7417  3216.05   62.605   64.200  3212.48   88.506  3219.63   88.566  691.946   9.5362  692.716   9.5321 -0.7699585 13.48336  0.98 
1 1 1    5    5    4 o  793.585   7.3376  4225.99   78.103  122.700  4235.80  110.538  4216.21  110.372  794.505   10.373  792.665   10.381 1.839905 14.67512  0.98 
1 1 1    5    5    5 o  1752.64   14.039 20644.52  330.016  111.300 20861.97  468.760 20430.83  464.693  1761.79   19.837  1743.49   19.871 18.30627 28.07772  0.99 
1 1 1    5    5    6 o  820.928   9.1976  4524.92   95.505  235.500  4522.05  165.297  4526.35  117.013  820.595   15.018  821.261   10.623 -0.6656494 18.39511  0.98 
1 1 1    5    5    7 o   55.023   6.0298   21.898   3.9718   85.000   17.221   6.7217   24.407   4.9231   49.726   10.412   60.319   6.0850 -10.59279 12.05951  0.69 
1 1 1    5    5    8 o  1013.20   8.7906  6892.38  119.459  288.100  6981.58  169.719  6804.79  168.172  1019.70   12.409  1006.70   12.455 12.99713 17.58112  0.98 
1 1 1    5    5    9 o   96.050   4.3482   61.915   5.5972  289.600   58.821   7.8940   65.043   7.9374   93.636   6.2854   98.465   6.0100 -4.829498 8.696304  0.73 
1 1 1    5    5   10 o  488.353   6.0444  1600.71   39.180   46.400  1600.54   59.879  1600.84   51.811  488.302   9.1425  488.404   7.9090 -0.1019592 12.08871  0.88 
1 1 1    5    5   11 o  464.274   5.4702  1446.66   34.061  200.900  1476.90   48.377  1416.92   47.965  469.088   7.6888  459.460   7.7831 9.628418 10.94048  0.96 
1 1 1    5    5   12 o  226.152   5.5528  342.984   15.865   7.2000  342.253   19.403  344.459   27.558  225.828   6.4058  226.477   9.0720 -0.6489410 11.10566  0.68 
1 1 1    5    5   13 o  136.754   4.7325  126.028   8.5784   47.600  128.957   11.369  122.156   13.072  138.617   6.1148  134.892   7.2247 3.724304 9.465087  0.80 
1 1 1    5    5   14 o  154.690   5.0785  160.665   10.537   26.300  162.071   14.931  159.270   14.872  155.365   7.1649  154.015   7.1992 1.349304 10.15694  0.74 
1 1 1    5    5   15 o  687.263   6.7217  3174.33   61.960  133.800  3209.70   87.896  3139.41   87.357  691.071   9.4825  683.455   9.5293 7.615906 13.44341  0.98 
1 1 1    5    5   16 o  759.503   7.7355  3879.64   77.988   94.600  3876.88  103.134  3883.32  119.182  759.349   10.126  759.657   11.697 -0.3082886 15.47101  0.97 
1 1 1    5    5   17 o  501.015   6.1305  1689.06   40.783  286.700  1702.24   54.096  1671.71   62.077  503.358   8.0124  498.672   9.2809 4.685516 12.26107  0.99 
1 1 1    5    5   18 o  303.701   4.8070  619.256   19.581  276.200  615.772   27.676  622.747   27.708  302.845   6.8134  304.557   6.7829 -1.711975 9.614042  0.82 
1 1 1    5    5   19 o  125.615   4.4512  105.950   7.4956  122.900  101.707   10.587  110.213   10.614  123.091   6.4125  128.139   6.1752 -5.048431 8.902482  0.76 
1 1 1    5    5   20 o  235.174   4.6032  371.257   14.520  187.600  371.284   20.550  371.229   20.519  235.182   6.5146  235.165   6.5051 0.1724243E-01 9.206361  0.89 
1 1 1    5    5   21 o  354.063   5.4108  842.716   25.439  342.200  849.695   33.751  833.538   38.707  355.789   7.0725  352.337   8.1905 3.451813 10.82151  0.96 
1 1 1    5    5   22 o  402.744   6.3505  1082.22   32.414   17.100  1068.21   39.664  1110.37   56.241  398.928   7.4127  406.560   10.313 -7.632202 12.70093  0.95 
1 1 1    5    5   23 o  542.445   6.3988  1979.57   46.068  248.600  1949.82   70.156  2002.13   61.082  538.803   9.7075  546.088   8.3392 -7.284973 12.79759  0.97 
1 1 1    5    5   24 o  516.821   9.3269  1835.96   51.624  164.900  1730.11  113.911  1863.32   57.913  506.812   16.757  526.830   8.1956 -20.01880 18.65371  0.95 
1 1 1    5    5   25 o  364.403   5.5367  896.077   26.751  324.100  925.412   35.585  857.956   40.565  371.325   7.1448  357.481   8.4601 13.84454 11.07347  0.87 
1 1 1    5    5   26 o  209.764   4.6399  295.296   13.054  157.700  292.596   18.461  297.997   18.462  208.804   6.5916  210.723   6.5318 -1.919449 9.279766  0.78 
1 1 1    5    5   27 o  520.536   6.2906  1819.77   43.468  135.100  1819.70   66.405  1819.81   57.499  520.475   9.5121  520.596   8.2345 -0.1210327 12.58122  0.96 
1 1 1    5    5   28 o  753.858   7.7301  3817.09   77.342  114.500  3841.43  118.430  3798.98  102.128  755.829   11.682  751.888   10.127 3.940491 15.46011  0.99 
1 1 1    5    5   29 o  159.895   5.4299  171.641   11.639  125.100  179.594   16.579  163.913   16.343  163.549   7.5575  156.240   7.7987 7.309128 10.85986  0.24 
1 1 1    5    5   30 o  592.907   6.2261  2361.87   49.513  276.500  2353.74   70.030  2370.00   70.015  591.885   8.8211  593.930   8.7888 -2.045166 12.45213  0.99 
1 1 1    5    5   31 o  154.739   4.7680  160.770   9.8956  239.000  161.068   14.060  160.478   13.930  154.880   6.7683  154.598   6.7175 0.2825623 9.535949  0.89 
1 1 1    5    5   32 o  205.302   4.7732  283.111   13.139   9.9000  273.829   18.571  292.412   18.591  201.928   6.8569  208.676   6.6420 -6.748108 9.546319  0.48 
1 1 1    5    5   33 o  420.272   5.3802  1186.86   30.327  320.300  1171.82   42.813  1202.01   42.966  417.596   7.6436  422.948   7.5738 -5.351837 10.76045  0.96 
1 1 1    5    5   34 o  113.237   5.1114   86.320   7.7500   34.500   82.089   11.096   90.351   10.829  110.515   7.4853  115.960   6.9626 -5.445618 10.22289  0.54 
1 1 1    5    5   35 o  339.074   5.0862  772.832   23.131  217.400  782.209   32.774  763.525   32.651  341.127   7.1629  337.021   7.2230 4.105164 10.17247  0.90 
1 1 1    5    5   36 o  160.377   6.2060  174.639   13.087  ?   180.954   17.087  165.677   20.355  163.987   7.7683  156.768   9.6803 7.219543 12.41191     ? 
1 1 1    5    5   37 o  138.630   4.9230  129.432   9.1410  ?   121.716   12.946  137.104   12.909  134.492   7.1764  142.768   6.7412 -8.276566 9.846004     ? 
1 1 1    5    5   38 o  157.842   6.3136  168.344   13.067  ?   166.914   20.745  169.284   16.824  157.184   9.8398  158.501   7.9137 -1.316254 12.62726     ? 
1 1 1    5    5   39 o   75.777   5.7885   38.791   5.8701  ?    42.031   8.3391   35.609   8.2644   78.934   7.8765   72.620   8.4846 6.313316 11.57701     ? 
1 1 1    5    5   40 o  158.499   5.2443  170.443   11.019  ?   162.674   16.700  176.432   14.663  155.202   8.0223  161.796   6.7567 -6.593735 10.48855     ? 
1 1 1    5    5   41 o  126.673   5.4662  109.342   9.1590  ?   114.902   12.181  102.110   13.893  130.499   6.9591  122.847   8.4313 7.651276 10.93237     ? 
1 1 1    5    5   42 f   76.909   5.8410   40.051   6.0175  ?    37.303   8.4093   42.936   8.6146   74.189   8.4508   79.630   8.0656 -5.441269 11.68199     ? 
1 1 1    5    5   43 o   57.309   7.1385   23.221   5.2567  ?    17.375   7.4909   28.893   7.3786   49.379   11.521   65.238   8.4323 -15.85898 14.27693     ? 
1 1 1    5    5   44 f   62.200   6.7973   26.897   5.5024  ?    30.516   7.8009   23.313   7.7623   66.929   8.6897   57.471   10.455 9.458862 13.59467     ? 
1 1 1    5    5   45 o   36.500   8.1827   8.7618   4.6876  ?    12.712   6.6905   4.9532   6.5698   42.166   11.508   30.834   11.636 11.33182 16.36532     ? 
1 1 1    5    5   46 o   67.526   6.3836   31.241   5.7816  ?    31.577   8.2182   30.913   8.1352   67.885   9.0256   67.168   9.0299 0.7176437 12.76717     ? 
1 1 1    5    5   47 o   97.059   5.4622   64.337   7.0993  ?    69.377   10.154   59.518   9.9291  100.826   7.5086   93.292   7.9349 7.533012 10.92435     ? 
1 1 1    5    5   48 o   89.962   7.0264   55.336   8.4253  ?    49.685   11.189   62.736   12.804   84.749   9.8432   95.175   10.030 -10.42634 14.05285     ? 
1 1 1    5    5   49 o   81.286   6.6351   45.452   7.1889  ?    41.208   9.5399   51.029   10.936   76.992   9.2379   85.581   9.5269 -8.588776 13.27028     ? 
1 1 1    5    5   50 o   33.667   8.8814   6.7771   5.4808  ?   -0.4918   10.454   9.5325   6.4363   30.701   13.412   36.633   11.646 -5.932585 17.76271     ? 
1 1 1    5    5   51 o   28.788   7.6116   1.3374   4.5212  ?    10.576   7.0575  -5.0929   5.8880   38.103   12.204   19.474   9.0995 18.62921 15.22312     ? 
1 1 1    5    5   52 o   93.367   5.8173   60.998   7.2393  ?    53.606   10.266   68.311   10.210   87.486   8.7485   99.248   7.6698 -11.76209 11.63452     ? 
1 1 1    5    5   53 o   24.144   7.2162  -0.7335   4.5148  ?    4.6003   5.7907  -9.0017   7.2098   28.514   10.884   19.774   9.4778 8.739550 14.43245     ? 
1 1 1    5    5   54 o  133.951   15.207  162.597   26.675  ?   172.741   37.818  152.553   37.631  140.383   20.085  127.518   22.840 12.86478 30.41486     ? 
1 1 1    5    5   55 o   36.411   8.7370   10.217   5.1224  ?    8.7896   7.3414   11.571   7.1507   34.541   12.425   38.282   12.287 -3.740788 17.47396     ? 
1 1 1    5    5   56 o   39.491   8.6946   12.207   5.3454  ?    17.870   7.8410   7.2904   7.3064   46.662   12.339   32.321   12.253 14.34117 17.38919     ? 
1 1 1    5    5   57 o   74.351   6.8430   41.640   6.8181  ?    43.025   9.9041   40.392   9.4000   75.429   9.7893   73.273   9.5644 2.155167 13.68610     ? 
1 1 1    5    5   58 o   20.769   6.8638  -4.9273   4.7263  ?    0.3439   7.2568  -8.8105   6.2285   24.358   10.880   17.180   8.3709 7.177607 13.72761     ? 
1 1 1    5    6    0 o  1862.09   21.023 23329.49  524.768   90.000 23359.76  742.393 23299.27  741.877  1863.31   29.722  1860.89   29.740 -0.000000 0.000000  1.00 
1 1 1    5    6    1 o  1006.54   9.0000  6768.85  117.556  110.800  6676.79  148.043  6925.95  193.402  997.439   11.066  1015.65   14.197 -18.21295 17.99997  0.98 
1 1 1    5    6    2 o  1662.48   16.385 18555.74  344.249  170.700 18704.98  598.033 18481.78  420.993  1666.62   26.753  1658.35   18.927 8.269165 32.77065  0.99 
1 1 1    5    6    3 o  1445.86   18.378 14120.13  265.761  184.600 14009.81  648.648 14142.38  291.336  1440.53   33.571  1451.19   14.967 -10.66736 36.75631  0.99 
1 1 1    5    6    4 o  211.573   5.7972  302.649   16.100   19.200  288.543   25.217  312.354   20.918  207.370   9.0662  215.777   7.2274 -8.406967 11.59446  0.92 
1 1 1    5    6    5 o  339.195   6.3289  775.980   28.205  235.600  751.764   44.254  792.546   36.603  334.695   9.8578  343.694   7.9400 -8.998413 12.65784  0.88 
1 1 1    5    6    6 o  423.331   7.4602  1202.74   42.352  128.000  1171.34   59.581  1234.82   60.215  417.742   10.633  428.919   10.467 -11.17642 14.92033  0.90 
1 1 1    5    6    7 o  533.523   6.2741  1909.56   44.435   27.300  1905.40   58.742  1915.12   67.939  532.869   8.2187  534.176   9.4822 -1.307190 12.54828  0.92 
1 1 1    5    6    8 o  859.366   7.7664  4958.46   89.518  250.200  4910.99  126.205  5006.52  126.995  855.225   11.002  863.506   10.965 -8.281006 15.53282  0.98 
1 1 1    5    6    9 o  322.638   4.8374  698.505   20.931   30.900  684.091   29.527  713.066   29.677  319.291   6.8945  325.985   6.7873 -6.694672 9.674818  0.96 
1 1 1    5    6   10 o  726.392   8.0060  3545.10   78.003  305.900  3548.55  110.390  3541.65  110.235  726.745   11.325  726.039   11.320 0.7063599 16.01197  0.96 
1 1 1    5    6   11 o  559.118   5.9703  2099.05   44.773  174.800  2086.24   63.234  2111.94   63.404  557.405   8.4578  560.830   8.4288 -3.424988 11.94060  0.95 
1 1 1    5    6   12 o  412.919   5.6574  1145.34   31.010  149.700  1147.90   41.038  1141.94   47.343  413.493   7.3994  412.344   8.5600 1.149719 11.31480  0.90 
1 1 1    5    6   13 o   61.490   4.5509   25.379   3.7530  194.200   25.903   5.3325   24.864   5.2831   62.120   6.3999   60.860   6.4718 1.259415 9.101856  0.74 
1 1 1    5    6   14 o  600.440   6.7034  2423.40   53.419  322.500  2420.47   81.656  2425.58   70.630  600.031   10.146  600.850   8.7639 -0.8192749 13.40686  0.98 
1 1 1    5    6   15 f  322.517   4.8624  698.388   21.034   36.300  705.143   29.798  691.680   29.695  324.073   6.8552  320.962   6.8978 3.110779 9.724892  0.84 
1 1 1    5    6   16 f  244.379   4.9632  399.934   16.111  234.800  393.192   21.268  409.013   24.680  241.990   6.5525  246.768   7.4564 -4.777573 9.926399  0.98 
1 1 1    5    6   17 o  366.625   5.0485  902.601   24.825  351.600  893.056   35.052  912.208   35.165  364.678   7.1660  368.571   7.1131 -3.893127 10.09697  0.94 
1 1 1    5    6   18 o  247.270   4.9941  411.739   16.390  181.500  419.445   21.776  401.670   24.892  249.968   6.4950  244.572   7.5881 5.396027 9.988182  0.70 
1 1 1    5    6   19 o  257.819   4.6658  446.257   16.131  146.300  434.003   22.761  458.623   22.865  254.259   6.6741  261.378   6.5220 -7.118347 9.331661  0.97 
1 1 1    5    6   20 f  713.613   7.4407  3423.46   70.484   8.9000  3414.43  107.616  3430.24   93.274  712.682   11.258  714.545   9.7321 -1.862305 14.88132  0.98 
1 1 1    5    6   21 o  493.257   6.5262  1633.80   43.175  284.400  1659.88   61.355  1608.22   60.766  497.157   9.2009  489.356   9.2579 7.800934 13.05238  0.95 
1 1 1    5    6   22 o  410.110   6.0853  1129.27   33.474  235.400  1127.99   47.358  1130.54   47.321  409.879   8.6142  410.342   8.5977 -0.4638367 12.17067  0.95 
1 1 1    5    6   23 o  221.986   6.0235  334.751   17.469   42.400  312.578   27.558  349.647   22.586  215.736   9.5234  228.235   7.3780 -12.49850 12.04700  0.32 
1 1 1    5    6   24 o  245.627   5.6614  395.447   17.648   91.000  434.188   30.996  376.866   21.467  254.284   9.0880  236.971   6.7538 17.31267 11.32281  0.93 
1 1 1    5    6   25 o  367.191   5.5243  907.664   26.913  210.300  923.616   35.711  886.690   40.947  370.963   7.1770  363.420   8.4002 7.543213 11.04869  0.97 
1 1 1    5    6   26 o  623.336   6.3849  2609.32   53.382  122.100  2589.53   75.360  2629.25   75.627  620.962   9.0480  625.710   9.0112 -4.747498 12.76975  0.97 
1 1 1    5    6   27 o  345.668   5.4552  804.519   25.008  243.000  786.467   38.119  818.159   33.135  342.224   8.3045  349.113   7.0761 -6.889496 10.91035  0.91 
1 1 1    5    6   28 o  221.071   4.7133  328.045   13.976   72.200  328.811   19.815  327.287   19.715  221.328   6.6749  220.815   6.6564 0.5127258 9.426637  0.90 
1 1 1    5    6   29 f  764.153   7.8597  3948.39   79.750  221.500  4102.48  106.774  3753.97  119.937  781.268   10.189  747.037   11.970 34.23096 15.71932  0.98 
1 1 1    5    6   30 o   88.827   5.2587   53.026   6.2609  163.500   51.798   8.9588   54.197   8.7533   87.819   7.6057   89.835   7.2644 -2.016472 10.51748  0.54 
1 1 1    5    6   31 o  244.997   4.7855  403.015   15.723  194.800  412.712   22.315  393.454   22.158  247.926   6.7103  242.068   6.8245 5.858337 9.570919  0.90 
1 1 1    5    6   32 o  287.204   4.8964  554.053   18.862  163.100  560.942   26.720  547.211   26.629  288.986   6.8935  285.423   6.9556 3.562958 9.792895  0.96 
1 1 1    5    6   33 f  152.893   4.8007  157.015   9.8450  214.600  157.862   13.957  156.176   13.889  153.303   6.7874  152.482   6.7911 0.8206940 9.601466  0.82 
1 1 1    5    6   34 o   80.664   5.5861   43.769   6.0408  324.800   43.182   8.6463   44.329   8.4431   80.131   8.0446   81.197   7.7525 -1.065186 11.17212  0.82 
1 1 1    5    6   35 o  221.587   5.1571  330.449   15.195  230.700  332.685   20.241  327.562   23.001  222.484   6.7828  220.690   7.7702 1.793961 10.31424  0.91 
1 1 1    5    6   36 o  243.689   5.5830  399.738   18.247  ?   407.174   25.891  392.400   25.720  245.946   7.8485  241.432   7.9423 4.514206 11.16604     ? 
1 1 1    5    6   37 o  140.585   5.2774  133.465   9.8327  ?   130.277   15.019  135.857   13.008  139.068   8.0517  142.103   6.8247 -3.035339 10.55486     ? 
1 1 1    5    6   38 o  115.412   5.9230   90.000   9.1517  ?    84.503   13.030   95.352   12.857  111.903   8.6809  118.921   8.0605 -7.017235 11.84607     ? 
1 1 1    5    6   39 o  171.869   4.8167  199.074   11.094  ?   188.979   15.649  209.275   15.730  167.468   6.9667  176.269   6.6533 -8.800232 9.633335     ? 
1 1 1    5    6   40 o   18.991   6.2222  -4.4673   3.7120  ?   -3.9981   5.7118  -4.8104   4.8840   20.288   9.2950   17.694   8.2743 2.593697 12.44436     ? 
1 1 1    5    6   41 o  230.208   4.8578  357.642   14.991  ?   342.126   21.117  373.407   21.285  225.148   6.9926  235.268   6.7452 -10.11937 9.715671     ? 
1 1 1    5    6   42 o  134.320   5.4736  123.885   9.6971  ?   135.002   12.986  109.874   14.579  141.364   6.8490  127.275   8.5400 14.08892 10.94717     ? 
1 1 1    5    6   43 o   79.495   5.8786   43.062   6.2058  ?    50.789   8.8851   35.702   8.6713   86.558   7.6530   72.432   8.9254 14.12506 11.75719     ? 
1 1 1    5    6   44 o  104.177   5.3214   73.635   7.4331  ?    76.383   10.640   71.015   10.389  106.083   7.4776  102.272   7.5732 3.811142 10.64277     ? 
1 1 1    5    6   45 o   44.161   8.0225   13.808   4.8912  ?    18.608   7.1259   9.5309   6.7259   51.027   10.751   37.295   11.911 13.73195 16.04504     ? 
1 1 1    5    6   46 o   27.165   7.5699   2.4558   4.2115  ?   -0.5667   5.9270   5.5384   5.9855   23.520   10.188   30.810   11.199 -7.289661 15.13980     ? 
1 1 1    5    6   47 o   64.626   6.6826   28.764   5.7923  ?    28.527   8.2076   28.998   8.1756   64.351   9.5091   64.900   9.3917 -0.5495834 13.36516     ? 
1 1 1    5    6   48 o   16.328   5.6270 -10.6159   4.0147  ?   -6.9101   5.6883 -14.2941   5.6671   18.069   8.5934   14.586   7.2666 3.482569 11.25391     ? 
1 1 1    5    6   49 o   33.357   8.7253   6.1336   5.3550  ?    2.4973   7.5813   9.7543   7.5649   29.111   12.003   37.603   12.667 -8.492090 17.45055     ? 
1 1 1    5    6   50 o  109.429   5.9592   81.537   8.6383  ?    93.874   13.586   73.165   11.192  116.104   8.7240  102.755   8.1204 13.34949 11.91844     ? 
1 1 1    5    6   51 o   31.683   7.8700   5.2627   4.9206  ?   -3.9967   7.6887   11.686   6.4037   23.707   10.833   39.658   11.419 -15.95036 15.74008     ? 
1 1 1    5    6   52 o   71.571   6.6048   36.124   6.3372  ?    37.089   9.1454   35.232   8.7894   72.464   9.4093   70.678   9.2715 1.785408 13.20964     ? 
1 1 1    5    6   53 o   40.923   9.1142   12.504   5.5610  ?    10.581   7.3511   15.078   8.5028   37.797   12.481   44.049   13.285 -6.252476 18.22841     ? 
1 1 1    5    6   54 o   10.711   5.4156 -18.6685   2.7570  ?  -25.4627   4.0167 -12.6164   3.7910  ?   ?    10.711   5.4156      ?      ?     ? 
1 1 1    5    6   55 o   39.348   8.9273   12.412   5.3442  ?    11.633   7.9411   13.056   7.2251   38.330   12.977   40.366   12.263 -2.036247 17.85463     ? 
1 1 1    5    6   56 o   50.220   8.1781   20.446   5.8082  ?    11.206   8.1163   30.145   8.3153   37.172   13.096   63.268   9.7987 -26.09557 16.35628     ? 
1 1 1    5    6   57 o   32.108   8.6164   6.9819   5.3703  ?    2.5760   7.6249   11.319   7.5649   27.295   11.686   36.921   12.665 -9.626926 17.23277     ? 
1 1 1    5    7    0 o  293.746   8.1912  582.825   30.335   90.000  585.222   37.238  578.095   52.305  294.903   9.4360  292.589   13.392 0.000000 0.000000  1.00 
1 1 1    5    7    1 o  574.531   9.9220  2234.50   66.093  190.200  2181.73  131.722  2252.25   76.407  569.755   17.236  579.307   9.8334 -9.552673 19.84403  0.85 
1 1 1    5    7    2 o  208.380   7.3660  294.576   17.663  177.400  285.345   35.528  297.607   20.357  206.144   12.849  210.615   7.2062 -4.471375 14.73204  0.64 
1 1 1    5    7    3 o  1153.65   15.496  8983.67  191.785  226.500  8917.95  427.790  9000.20  214.555  1149.71   27.741  1157.59   13.818 -7.882813 30.99181  0.99 
1 1 1    5    7    4 o  522.601   7.0565  1834.31   46.591  143.200  1829.67   80.790  1836.62   57.030  522.032   11.538  523.170   8.1271 -1.137939 14.11306  0.89 
1 1 1    5    7    5 o  866.553   7.8093  5041.25   90.765  269.700  5102.34  128.879  4981.13  127.849  871.764   11.022  861.343   11.066 10.42084 15.61867  0.98 
1 1 1    5    7    6 o  406.836   5.1826  1110.58   28.278  259.400  1130.56   40.121  1090.86   39.863  410.473   7.2872  403.199   7.3710 7.273438 10.36512  0.95 
1 1 1    5    7    7 o  276.896   5.0315  514.503   18.505  331.800  514.509   24.521  514.495   28.205  276.909   6.6020  276.882   7.5946 0.2685547E-01 10.06301  0.84 
1 1 1    5    7    8 o  189.898   4.4190  241.978   11.255   25.100  240.148   15.921  243.807   15.914  189.180   6.2744  190.617   6.2242 -1.436813 8.837912  0.86 
1 1 1    5    7    9 o  482.562   5.5564  1563.20   35.962  305.600  1541.40   50.721  1585.24   50.997  479.177   7.8916  485.947   7.8241 -6.770599 11.11279  0.93 
1 1 1    5    7   10 o  275.816   5.0446  508.777   18.481  274.500  523.854   28.357  497.646   24.366  279.339   7.5685  272.293   6.6715 7.045532 10.08912  0.97 
1 1 1    5    7   11 o  584.855   6.1035  2297.48   47.879   43.100  2317.43   67.860  2277.70   67.563  587.385   8.6132  582.324   8.6501 5.060608 12.20704  0.95 
1 1 1    5    7   12 o  552.610   6.4120  2052.51   47.037   50.400  2056.19   62.249  2047.62   71.813  553.263   8.3883  551.957   9.7000 1.306152 12.82398  0.93 
1 1 1    5    7   13 f  619.907   7.2887  2583.67   60.604   11.900  2586.07   85.842  2581.29   85.573  620.192   10.319  619.622   10.296 0.5698853 14.57745  0.96 
1 1 1    5    7   14 o  185.577   4.8107  230.746   11.852  159.000  234.541   18.172  227.937   15.635  186.888   7.2495  184.266   6.3258 2.621582 9.621366  0.72 
1 1 1    5    7   15 o  264.324   5.0221  467.233   17.630  221.500  482.978   27.084  455.655   23.224  268.150   7.5303  260.499   6.6468 7.650543 10.04414  0.70 
1 1 1    5    7   16 o  457.671   6.2944  1407.57   38.639  245.600  1397.95   54.488  1417.30   54.800  456.097   8.9068  459.245   8.8964 -3.147644 12.58879  0.99 
1 1 1    5    7   17 o  414.811   5.6722  1153.94   31.240   43.200  1143.88   41.262  1167.46   47.821  412.736   7.4534  416.886   8.5522 -4.150543 11.34432  0.91 
1 1 1    5    7   18 o  266.909   4.6929  478.262   16.801   71.900  477.665   23.787  478.857   23.733  266.742   6.6485  267.076   6.6252 -0.3336792 9.385896  0.83 
1 1 1    5    7   19 o  848.209   7.7265  4836.09   87.901  241.400  4899.91  124.863  4773.38  123.765  853.761   10.904  842.657   10.950 11.10437 15.45310  0.99 
1 1 1    5    7   20 o  341.431   5.3539  783.052   24.281   5.8000  786.218   32.213  778.885   36.951  342.253   7.0170  340.608   8.0882 1.645294 10.70784  0.93 
1 1 1    5    7   21 o  353.308   6.1504  841.904   27.501  249.000  849.670   33.791  826.667   47.330  355.802   7.0806  350.814   10.058 4.988281 12.30070  0.87 
1 1 1    5    7   22 o  457.214   5.4963  1403.29   33.706  294.900  1398.44   47.674  1408.14   47.662  456.424   7.7874  458.004   7.7584 -1.580231 10.99257  0.91 
1 1 1    5    7   23 o  634.469   10.375  2775.51   70.660  225.200  2597.16  155.124  2822.21   79.372  620.648   18.634  648.289   9.1280 -27.64178 20.74967  0.98 
1 1 1    5    7   24 o  243.696   5.0930  396.845   16.482   72.400  410.639   25.336  386.724   21.703  247.340   7.6369  240.052   6.7403 7.287354 10.18599  0.88 
1 1 1    5    7   25 o  335.604   5.9674  732.886   25.492   71.400  686.640   31.017  829.162   44.752  319.842   7.2299  351.366   9.4957 -31.52362 11.93484  0.95 
1 1 1    5    7   26 o  615.424   6.3327  2543.72   52.274   27.800  2557.50   74.078  2530.06   73.775  617.085   8.9500  613.763   8.9616 3.321167 12.66540  0.97 
1 1 1    5    7   27 o  408.107   5.2920  1118.12   28.967  151.800  1133.40   41.125  1103.08   40.808  410.874   7.4623  405.340   7.5058 5.534546 10.58408  0.97 
1 1 1    5    7   28 o  209.951   5.1110  298.174   14.178  192.600  281.810   21.686  310.391   18.737  204.860   7.8923  215.042   6.4963 -10.18144 10.22204  0.94 
1 1 1    5    7   29 o  556.191   6.5076  2074.94   48.045  264.600  2052.88   63.384  2104.72   73.661  552.799   8.5485  559.583   9.8141 -6.784363 13.01510  0.98 
1 1 1    5    7   30 o  273.581   5.2361  499.642   19.039  252.600  481.441   25.083  524.381   29.243  267.760   6.9842  279.401   7.8031 -11.64117 10.47223  0.93 
1 1 1    5    7   31 o  399.706   5.3077  1073.16   28.456  349.500  1071.62   40.231  1074.70   40.254  399.418   7.5094  399.993   7.5030 -0.5751038 10.61534  0.96 
1 1 1    5    7   32 f  140.712   4.8268  132.992   9.1000  273.200  141.386   12.974  124.863   12.767  145.087   6.6668  136.336   6.9817 8.751144 9.653514  0.89 
1 1 1    5    7   33 o  355.151   5.1348  847.550   24.460  169.000  852.334   34.677  842.814   34.508  356.149   7.2591  354.154   7.2644 1.995026 10.26970  0.93 
1 1 1    5    7   34 o  234.358   4.8148  369.098   15.135   36.700  372.478   21.443  365.744   21.364  235.428   6.7906  233.288   6.8277 2.140244 9.629628  0.88 
1 1 1    5    7   35 o  258.760   5.8963  449.701   19.377  ?   447.642   23.813  453.737   33.333  258.035   6.8805  259.485   9.5773 -1.449524 11.79262     ? 
1 1 1    5    7   36 o   24.065   7.2500  -3.4370   4.5195  ?    4.1211   6.7494  -9.5807   6.0852   30.428   11.718   17.701   8.5412 12.72610 14.50005     ? 
1 1 1    5    7   37 o  187.670   5.8610  236.929   13.892  ?   238.716   24.153  236.046   16.983  188.042   9.5763  187.298   6.7600 0.7440186 11.72191     ? 
1 1 1    5    7   38 o  265.844   5.2757  475.378   18.641  ?   469.096   24.676  483.728   28.449  263.888   6.9715  267.799   7.9202 -3.911469 10.55136     ? 
1 1 1    5    7   39 o  109.737   5.0740   81.178   7.4676  ?    81.838   10.657   80.541   10.467  110.172   7.2115  109.301   7.1398 0.8705292 10.14806     ? 
1 1 1    5    7   40 o  104.026   5.5716   72.938   7.6708  ?    74.266   11.901   71.994   10.033  104.773   8.4683  103.278   7.2428 1.494667 11.14317     ? 
1 1 1    5    7   41 o   89.489   5.5533   54.386   6.5770  ?    65.882   9.4512   43.592   9.1584   98.763   7.1346   80.216   8.5120 18.54630 11.10660     ? 
1 1 1    5    7   42 o   94.031   5.8316   59.551   7.3059  ?    56.675   9.6951   63.332   11.114   91.463   7.9028   96.598   8.5776 -5.135902 11.66321     ? 
1 1 1    5    7   43 o   69.037   6.1299   32.442   5.6752  ?    32.374   8.0980   32.507   7.9557   68.956   8.7555   69.118   8.5816 -0.1615829 12.25977     ? 
1 1 1    5    7   44 o  135.102   5.0503  123.797   9.1497  ?   127.387   13.056  120.332   12.826  137.035   7.1031  133.169   7.1809 3.865585 10.10050     ? 
1 1 1    5    7   45 o   89.190   5.6520   54.437   6.7038  ?    46.014   9.4134   63.104   9.5491   82.057   8.5528   96.322   7.3912 -14.26480 11.30394     ? 
1 1 1    5    7   46 o   22.709   7.0184  -1.1678   4.0791  ?    0.3706   5.8542  -2.6194   5.6867   24.271   10.312   21.148   9.5240 3.123453 14.03689     ? 
1 1 1    5    7   47 o   33.849   8.4105   7.0687   4.8445  ?    9.4394   6.6306   4.3541   7.0954   36.995   11.827   30.703   11.961 6.291586 16.82095     ? 
1 1 1    5    7   48 o   19.182   6.2833  -5.8030   4.0566  ?  -11.5359   6.0726  -1.1829   5.4514   16.540   8.1031   21.823   9.6052 -5.282997 12.56662     ? 
1 1 1    5    7   49 o   30.820   8.1004   2.4356   5.2416  ?   -6.0197   7.3284   11.292   7.5001   21.958   10.224   39.683   12.567 -17.72468 16.20082     ? 
1 1 1    5    7   50 o   54.218   8.7980   21.527   6.1242  ?    24.957   9.9819   19.457   7.7554   57.317   13.249   51.120   11.579 6.196945 17.59607     ? 
1 1 1    5    7   51 o   84.564   6.2137   50.034   7.0396  ?    52.536   10.262   47.810   9.6746   86.534   8.8417   82.594   8.7329 3.939774 12.42733     ? 
1 1 1    5    7   52 o   37.333   8.7337   10.008   5.3457  ?    5.4175   8.0110   13.693   7.1775   32.150   12.655   42.516   12.040 -10.36600 17.46748     ? 
1 1 1    5    7   53 o   22.835   7.1129  -5.0502   4.8833  ?    3.8231   6.6669 -15.3216   7.1729   28.629   11.455   17.041   8.4351 11.58858 14.22586     ? 
1 1 1    5    7   54 o   30.008   8.2951   4.8376   4.7210  ?    6.6362   7.6837   3.7468   5.9836   32.600   12.515   27.415   10.890 5.185802 16.59028     ? 
1 1 1    5    7   55 f   35.407   8.0006   8.7389   5.1551  ?   -0.8060   7.7331   16.373   6.9160   25.285   11.267   45.528   11.362 -20.24368 16.00124     ? 
1 1 1    5    7   56 o   47.088   8.8080   18.537   5.6478  ?    18.442   8.1096   18.627   7.8701   46.845   12.622   47.331   12.288 -0.4856491 17.61600     ? 
1 1 1    5    7   57 o   39.629   9.0421   13.191   5.6421  ?    18.963   8.4856   8.6166   7.5537   46.216   13.093   33.043   12.475 13.17339 18.08412     ? 
1 1 1    5    8    0 o  720.614   9.7547  3489.71   94.206   90.000  3496.57  133.290  3482.85  133.166  721.323   13.788  719.904   13.802 0.000000 0.000000  1.00 
1 1 1    5    8    1 o  345.303   5.3258  804.442   24.390  315.100  832.057   32.488  768.776   36.922  352.148   6.8782  338.459   8.1330 13.68832 10.65152  0.87 
1 1 1    5    8    2 o  377.021   6.1783  954.904   29.487   34.300  956.618   36.171  951.506   50.917  377.577   7.1421  376.466   10.083 1.110962 12.35663  0.92 
1 1 1    5    8    3 o  378.785   5.8384  962.946   29.662  332.800  973.140   42.054  952.855   41.843  380.780   8.2340  376.789   8.2794 3.991119 11.67680  0.81 
1 1 1    5    8    4 o  171.088   5.0628  196.427   11.618  261.600  196.824   16.465  196.033   16.396  171.260   7.1675  170.916   7.1523 0.3440247 10.12564  0.86 
1 1 1    5    8    5 o  794.338   7.9413  4237.45   83.729  205.400  4247.22  128.038  4230.15  110.673  795.042   12.007  793.633   10.397 1.409241 15.88251  0.98 
1 1 1    5    8    6 o  819.494   8.1309  4517.80   88.458  324.600  4475.31  134.775  4549.96  117.245  815.989   12.314  822.999   10.621 -7.009583 16.26174  0.97 
1 1 1    5    8    7 o  419.975   5.6570  1181.10   31.535  104.700  1204.78   48.422  1163.66   41.557  423.591   8.5225  416.359   7.4414 7.232513 11.31402  0.94 
1 1 1    5    8    8 o  770.481   7.7745  3963.12   79.408   42.300  4160.47  123.257  3823.10  103.826  786.659   11.682  754.303   10.262 32.35632 15.54894  0.98 
1 1 1    5    8    9 o  411.207   5.2076  1135.26   28.722  118.900  1134.53   40.632  1135.98   40.607  411.075   7.3692  411.340   7.3600 -0.2646790 10.41512  0.93 
1 1 1    5    8   10 o  959.454   9.1297  6200.75  116.297   91.800  6168.86  177.321  6224.82  154.060  957.028   13.814  961.879   11.941 -4.850952 18.25946  0.99 
1 1 1    5    8   11 o  148.973   4.7580  149.622   9.3868  341.400  144.871   14.347  153.179   12.412  146.883   7.2820  151.064   6.1259 -4.180374 9.516029  0.96 
1 1 1    5    8   12 o  408.997   6.0284  1123.78   33.070  283.900  1133.49   46.842  1114.12   46.695  410.761   8.5020  407.233   8.5487 3.528259 12.05677  0.96 
1 1 1    5    8   13 o  559.687   6.4573  2104.04   47.972  289.800  2113.64   73.392  2096.88   63.387  560.717   9.7585  558.657   8.4592 2.059814 12.91459  0.97 
1 1 1    5    8   14 o  343.701   5.3298  793.730   24.324  272.300  791.745   37.099  795.226   32.214  343.285   8.0571  344.116   6.9793 -0.8310547 10.65958  0.92 
1 1 1    5    8   15 f  371.969   5.4914  931.117   27.091  211.800  916.911   41.366  941.787   35.848  369.436   8.3480  374.502   7.1366 -5.065216 10.98272  0.99 
1 1 1    5    8   16 o  209.983   4.5293  295.997   12.752   15.900  307.137   18.104  285.029   17.964  213.907   6.3098  206.059   6.4997 7.848083 9.058688  0.91 
1 1 1    5    8   17 o  260.912   5.0517  456.755   17.496   2.5000  454.813   23.114  459.360   26.773  260.285   6.6206  261.539   7.6320 -1.254028 10.10340  0.72 
1 1 1    5    8   18 o  211.746   4.5436  300.928   12.903  278.400  306.772   18.314  295.168   18.183  213.788   6.3866  209.704   6.4643 4.084167 9.087111  0.70 
1 1 1    5    8   19 o  858.494   8.4206  4954.10   95.987   38.800  4951.81  127.044  4957.16  146.520  858.406   11.034  858.582   12.723 -0.1762695 16.84127  0.98 
1 1 1    5    8   20 o  749.125   7.6613  3763.14   76.193  279.300  3720.16  100.535  3821.14  116.791  744.202   10.072  754.047   11.547 -9.845093 15.32259  0.98 
1 1 1    5    8   21 o  176.469   5.5159  208.202   12.384  302.600  206.401   15.231  211.713   21.272  175.374   6.4752  177.564   8.9315 -2.189667 11.03176  0.23 
1 1 1    5    8   22 o  302.531   5.2010  610.797   20.916  226.400  639.780   32.091  589.391   27.579  308.721   7.7498  296.341   6.9385 12.37946 10.40198  0.69 
1 1 1    5    8   23 o  952.782   10.378  6140.35  125.115   72.400  6008.64  215.194  6207.61  153.776  944.502   16.986  961.063   11.929 -16.56110 20.75684  0.99 
1 1 1    5    8   24 o  643.881   6.5033  2783.95   56.163  226.700  2756.50   79.220  2811.69   79.636  640.688   9.2185  647.075   9.1756 -6.386047 13.00661  0.98 
1 1 1    5    8   25 o  241.720   5.0738  389.542   16.303   94.800  373.522   21.472  411.344   25.050  235.904   6.7861  247.536   7.5448 -11.63229 10.14767  0.83 
1 1 1    5    8   26 o  204.782   4.6946  281.613   12.887  239.900  270.998   18.255  292.157   18.195  200.930   6.7736  208.634   6.5020 -7.703873 9.389221  0.89 
1 1 1    5    8   27 o  149.208   5.0201  149.298   9.9772   13.600  148.146   13.323  150.770   15.055  148.561   6.6860  149.854   7.4902 -1.292984 10.04018  0.47 
1 1 1    5    8   28 o  263.946   5.1847  467.811   18.142  182.100  467.493   27.856  468.044   23.907  263.845   7.8714  264.047   6.7502 -0.2021790 10.36938  0.95 
1 1 1    5    8   29 o  256.767   4.8234  442.710   16.611  235.000  438.075   23.509  447.330   23.474  255.423   6.8621  258.111   6.7804 -2.687729 9.646883  0.90 
1 1 1    5    8   30 o  314.272   5.3613  659.543   22.382  154.600  637.246   29.451  690.025   34.435  308.048   7.1279  320.496   8.0104 -12.44724 10.72251  0.79 
1 1 1    5    8   31 o  152.367   4.7944  155.923   9.7977  207.000  156.656   13.945  155.209   13.769  152.720   6.8077  152.015   6.7527 0.7051392 9.588740  0.87 
1 1 1    5    8   32 f  337.356   5.0533  764.583   22.866  299.100  766.691   32.411  762.493   32.263  337.819   7.1529  336.894   7.1399 0.9250793 10.10655  0.95 
1 1 1    5    8   33 o  225.121   4.8109  340.631   14.519  196.100  327.357   20.495  354.006   20.573  220.709   6.9230  229.533   6.6822 -8.823944 9.621891  0.73 
1 1 1    5    8   34 o   74.334   6.1136   37.035   6.0819  215.900   34.919   8.2721   39.525   8.9729   72.034   8.5615   76.633   8.7295 -4.599121 12.22718  0.71 
1 1 1    5    8   35 o  318.972   5.4017  681.602   22.909  ?   662.276   30.267  707.526   35.054  313.765   7.1917  324.179   8.0617 -10.41434 10.80334     ? 
1 1 1    5    8   36 o  106.760   6.0271   73.955   8.2579  ?    86.541   14.314   67.677   10.110  113.256   9.4229  100.263   7.5175 12.99237 12.05425     ? 
1 1 1    5    8   37 o   23.551   7.2429  -1.3349   4.3508  ?   -4.3828   6.6436   0.9538   5.7570   22.095   10.086   25.008   10.398 -2.913094 14.48584     ? 
1 1 1    5    8   38 o  176.154   4.7917  208.997   11.321  ?   212.099   16.113  205.973   15.909  177.446   6.7701  174.863   6.7828 2.582947 9.583323     ? 
1 1 1    5    8   39 o  238.959   4.8435  385.168   15.510  ?   365.132   21.893  405.353   21.975  232.686   7.0148  245.231   6.6807 -12.54436 9.687074     ? 
1 1 1    5    8   40 o   76.722   6.0957   38.991   6.1989  ?    45.783   9.7162   34.328   8.0501   82.220   8.8104   71.224   8.4265 10.99561 12.19136     ? 
1 1 1    5    8   41 o  139.201   4.9210  131.012   9.1796  ?   127.514   13.150  134.337   12.820  137.361   7.1372  141.041   6.7769 -3.680115 9.842070     ? 
1 1 1    5    8   42 f  239.360   5.3159  389.733   16.883  ?   400.595   22.483  375.688   25.567  243.391   6.8869  235.330   8.0998 8.060287 10.63183     ? 
1 1 1    5    8   43 o   80.009   5.7466   43.806   6.1259  ?    39.355   8.8487   47.903   8.4892   76.004   8.6800   84.015   7.5333 -8.011208 11.49321     ? 
1 1 1    5    8   44 o   95.169   5.4644   61.639   6.9751  ?    61.379   9.8876   61.897   9.8412   94.963   7.7627   95.376   7.6928 -0.4125443 10.92880     ? 
1 1 1    5    8   45 o   68.740   6.1555   32.324   5.6738  ?    31.292   7.9674   33.386   8.0818   67.614   8.7853   69.866   8.6243 -2.251923 12.31096     ? 
1 1 1    5    8   46 o   33.035   8.1491   6.9360   4.4377  ?    6.8843   6.3273   6.9860   6.2257   33.009   11.568   33.060   11.481 -0.5093384E-01 16.29823     ? 
1 1 1    5    8   47 o  130.602   5.8891  116.836   10.302  ?   125.738   14.807  108.484   14.342  135.480   8.1485  125.724   8.5046 9.756325 11.77818     ? 
1 1 1    5    8   48 o   21.873   6.9535  -2.5307   4.2410  ?   -1.7235   6.3549  -3.1790   5.6947   23.150   10.271   20.595   9.3764 2.555525 13.90699     ? 
1 1 1    5    8   49 o   27.908   8.2449   1.8012   5.1085  ?    1.5149   7.8663   2.0100   6.7179   28.563   12.034   27.253   11.274 1.310358 16.48975     ? 
1 1 1    5    8   50 o   35.958   9.1469   8.3163   5.4443  ?    10.064   9.1212   7.3489   6.7857   38.462   13.848   33.454   11.954 5.007877 18.29381     ? 
1 1 1    5    8   51 o   93.411   6.1468   60.860   7.6016  ?    74.708   11.122   48.722   10.413  103.650   8.0001   83.171   9.3344 20.47907 12.29365     ? 
1 1 1    5    8   52 f  127.401   8.2221  114.263   13.375  ?   136.820   23.449  103.386   16.283  134.962   12.954  119.840   10.130 15.12230 16.44414     ? 
1 1 1    5    8   53 o   71.289   11.851   42.192   10.798  ?    41.625   13.431   43.228   18.158   72.568   14.307   70.011   18.897 2.557060 23.70213     ? 
1 1 1    5    8   54 o   53.799   9.0136   22.598   6.3414  ?    28.291   10.013   18.785   8.1942   59.281   12.955   48.317   12.536 10.96462 18.02720     ? 
1 1 1    5    8   55 o   46.032   8.8569   17.297   5.5901  ?    17.779   8.3928   16.912   7.4946   46.335   12.984   45.729   12.050 0.6064720 17.71383     ? 
1 1 1    5    8   56 o   21.648   6.8876  -2.5796   4.4296  ?   -7.7552   6.5455   1.7936   6.0167   18.638   8.9589   24.658   10.464 -6.020237 13.77515     ? 
1 1 1    5    8   57 o   23.969   7.5750  -2.1016   5.1075  ?    5.1325   7.9141  -7.2654   6.6864   29.174   12.166   18.764   9.0284 10.40991 15.15002     ? 
1 1 1    5    9    0 o  566.826   8.4833  2160.00   64.432   90.000  2163.33   91.136  2156.66   91.105  567.265   11.990  566.387   12.004 -0.000000 0.000000  1.00 
1 1 1    5    9    1 o  157.871   5.5906  175.222   10.930  299.200  190.825   13.484  145.327   18.664  168.637   5.9614  147.105   9.4594 21.53175 11.18118  0.60 
1 1 1    5    9    2 o  255.616   6.8158  403.901   19.099  287.900  380.798   21.249  501.059   43.576  238.203   6.6506  273.029   11.899 -34.82614 13.63155  0.74 
1 1 1    5    9    3 o  458.157   7.0214  1411.55   42.265  244.200  1417.65   54.599  1402.42   66.764  459.470   8.8594  456.844   10.896 2.626129 14.04288  0.81 
1 1 1    5    9    4 o  489.991   7.2242  1607.79   46.512  104.900  1587.29   59.847  1639.06   73.914  486.144   9.1781  493.838   11.159 -7.694031 14.44842  0.97 
1 1 1    5    9    5 o  473.474   5.9496  1504.08   37.391  172.500  1514.56   57.245  1496.27   49.379  474.869   8.9875  472.080   7.7983 2.789185 11.89916  0.65 
1 1 1    5    9    6 f  1121.00   11.026  8466.34  165.760  162.300  8647.68  236.290  8290.63  232.593  1132.83   15.551  1109.17   15.634 23.66162 22.05129  0.99 
1 1 1    5    9    7 o  619.866   6.7991  2579.68   55.956  154.900  2597.82   85.573  2566.13   73.960  621.683   10.262  618.049   8.9217 3.633728 13.59823  0.97 
1 1 1    5    9    8 o  524.118   5.7682  1845.05   40.550   56.000  1856.87   57.443  1833.31   57.251  525.791   8.1451  522.444   8.1699 3.347656 11.53643  0.97 
1 1 1    5    9    9 o  225.684   4.5181  341.914   13.675   91.700  349.135   19.389  334.765   19.290  228.057   6.3384  223.311   6.4403 4.746094 9.036178  0.70 
1 1 1    5    9   10 o  245.847   4.9429  404.649   16.141  237.200  413.993   24.733  397.716   21.302  248.294   7.4265  243.400   6.5250 4.893814 9.885786  0.93 
1 1 1    5    9   11 o  808.328   7.4560  4393.85   80.836  294.800  4437.98  114.698  4350.29  113.944  812.365   10.526  804.291   10.562 8.073853 14.91196  0.99 
1 1 1    5    9   12 o  689.034   8.2351  3200.22   71.812   23.300  3209.30   88.102  3182.24  123.961  690.915   9.5069  687.153   13.450 3.762085 16.47028  0.98 
1 1 1    5    9   13 o  274.595   4.6912  506.283   17.278  248.600  506.283   24.460  506.283   24.411  274.594   6.6411  274.595   6.6277 -0.7934570E-03 9.382446  0.98 
1 1 1    5    9   14 o  205.845   4.5072  284.440   12.444  185.200  283.799   17.630  285.078   17.567  205.613   6.3926  206.077   6.3555 -0.4638367 9.014330  0.96 
1 1 1    5    9   15 o  326.503   5.2674  713.554   22.830  305.800  731.366   35.079  700.466   30.070  329.999   7.9253  323.006   6.9407 6.993164 10.53487  0.98 
1 1 1    5    9   16 o  449.865   5.4205  1359.02   32.707  349.900  1371.80   46.380  1346.38   46.129  451.969   7.6507  447.760   7.6807 4.209473 10.84095  0.93 
1 1 1    5    9   17 o   72.034   5.2223   35.352   4.9528  173.900   38.208   6.5799   31.618   7.5231   75.449   6.5020   68.618   8.1739 6.830154 10.44456  0.61 
1 1 1    5    9   18 o   19.367   5.4789   1.0960   2.1828  296.200   0.2207   3.1086   1.9475   3.0658   18.011   7.5753   20.723   7.9175 -2.712652 10.95772  0.89 
1 1 1    5    9   19 o  468.947   6.3738  1476.42   40.085   1.8000  1512.98   57.083  1440.85   56.303  474.677   8.9658  463.218   9.0619 11.45926 12.74769  0.91 
1 1 1    5    9   20 o  526.460   6.7272  1861.22   47.497  122.300  1818.22   66.831  1905.10   67.515  520.312   9.5761  532.607   9.4507 -12.29504 13.45432  0.94 
1 1 1    5    9   21 o  476.498   6.8134  1526.39   41.087  304.500  1520.40   70.975  1529.41   50.388  475.680   11.124  477.317   7.8704 -1.636719 13.62675  0.91 
1 1 1    5    9   22 o  384.094   6.3223  989.208   30.669  182.500  994.680   53.323  986.502   37.490  384.809   10.331  383.379   7.2905 1.430664 12.64452  0.89 
1 1 1    5    9   23 o  320.004   6.1217  698.046   24.621  352.200  656.906   42.471  718.870   30.216  312.727   10.125  327.281   6.8833 -14.55438 12.24336  0.96 
1 1 1    5    9   24 o  565.102   6.5380  2132.79   49.059   77.300  2064.42   64.492  2226.69   75.578  554.462   8.6719  575.741   9.7868 -21.27844 13.07604  0.96 
1 1 1    5    9   25 o  523.037   6.2979  1835.44   43.739  193.600  1823.41   57.809  1851.55   66.892  521.089   8.2710  524.986   9.4996 -3.896729 12.59573  0.98 
1 1 1    5    9   26 o  421.978   5.3634  1195.54   30.357   48.300  1195.25   42.952  1195.83   42.910  421.926   7.5897  422.029   7.5804 -0.1025391 10.72688  0.82 
1 1 1    5    9   27 o  169.520   5.6139  199.135   12.354  111.300  159.508   18.736  229.617   16.433  154.089   9.0655  184.951   6.6242 -30.86159 11.22779  0.31 
1 1 1    5    9   28 o   99.716   5.5420   68.135   7.2286   66.100   59.547   11.111   74.438   9.5187   94.137   8.7994  105.294   6.7398 -11.15685 11.08396  0.90 
1 1 1    5    9   29 o  295.283   5.2606  583.332   20.658   1.5000  569.028   27.332  602.391   31.549  291.102   7.0002  299.465   7.8546 -8.363403 10.52123  0.96 
1 1 1    5    9   30 o  227.644   5.1608  346.887   15.605  115.900  339.653   20.583  356.668   23.932  224.886   6.8238  230.403   7.7441 -5.517059 10.32157  0.71 
1 1 1    5    9   31 o  311.289   4.9695  650.906   20.749  246.400  657.703   29.453  644.211   29.234  312.902   7.0177  309.675   7.0382 3.227692 9.939054  0.88 
1 1 1    5    9   32 o  354.047   5.1275  842.384   24.349  195.500  845.533   34.530  839.269   34.341  354.704   7.2578  353.389   7.2450 1.314911 10.25499  0.78 
1 1 1    5    9   33 o  216.711   5.1414  316.730   14.811   58.800  323.901   19.795  307.612   22.322  219.544   6.7223  213.879   7.7811 5.664932 10.28275  0.88 
1 1 1    5    9   34 o  251.863   4.8466  426.584   16.365  ?   409.931   23.084  443.409   23.203  246.909   6.9703  256.816   6.7361 -9.906647 9.693241     ? 
1 1 1    5    9   35 o  218.085   6.1678  321.988   17.678  ?   313.005   27.732  328.137   22.943  215.399   9.5987  220.771   7.7479 -5.372467 12.33555     ? 
1 1 1    5    9   36 o  360.269   5.1769  873.861   25.015  ?   874.321   35.522  873.409   35.234  360.358   7.3491  360.180   7.2932 0.1772156 10.35379     ? 
1 1 1    5    9   37 o  216.472   5.6287  315.939   16.331  ?   333.497   23.361  299.159   22.838  222.371   7.8324  210.573   8.0859 11.79793 11.25741     ? 
1 1 1    5    9   38 o  191.868   4.8213  248.127   12.405  ?   244.329   17.649  251.835   17.438  190.404   6.9107  193.332   6.7247 -2.927597 9.642607     ? 
1 1 1    5    9   39 f   83.320   5.5494   46.974   6.1919  ?    45.387   8.9144   48.453   8.6069   81.938   8.1112   84.703   7.5757 -2.765465 11.09882     ? 
1 1 1    5    9   40 o  115.823   5.5582   91.149   8.4788  ?    88.452   13.203   93.042   11.061  114.259   8.6153  117.386   7.0250 -3.126915 11.11639     ? 
1 1 1    5    9   41 o  176.763   4.8387  211.328   11.459  ?   200.972   16.265  221.536   16.148  172.421   7.0328  181.104   6.6477 -8.683014 9.677404     ? 
1 1 1    5    9   42 o   52.287   7.7262   19.547   5.2958  ?    22.388   7.1036   15.993   7.9459   57.303   9.2422   47.271   12.384 10.03188 15.45240     ? 
1 1 1    5    9   43 o  106.114   5.2556   76.393   7.4679  ?    82.635   10.715   70.497   10.414  110.359   7.2385  101.869   7.6217 8.490852 10.51121     ? 
1 1 1    5    9   44 o  142.562   4.9468  137.938   9.4534  ?   144.858   13.541  131.359   13.204  146.069   6.9114  139.055   7.0792 7.013809 9.893557     ? 
1 1 1    5    9   45 o  186.492   4.9126  236.494   12.286  ?   243.534   17.526  229.692   17.227  189.236   6.9049  183.748   6.9899 5.488022 9.825295     ? 
1 1 1    5    9   46 o   48.500   8.2432   16.997   5.2981  ?    15.727   7.3442   18.374   7.6504   46.594   11.753   50.405   11.562 -3.810459 16.48640     ? 
1 1 1    5    9   47 o   49.707   8.6114   18.463   5.6864  ?    15.562   8.8193   20.527   7.4393   46.083   13.440   53.331   10.771 -7.248463 17.22289     ? 
1 1 1    5    9   48 o   46.973   8.4288   15.223   5.4602  ?    24.046   8.6017   9.2682   7.0665   57.309   11.588   36.636   12.243 20.67304 16.85755     ? 
1 1 1    5    9   49 o   87.176   7.3400   53.589   8.3769  ?    70.016   12.345   39.569   11.405  100.012   9.2025   74.341   11.437 25.67109 14.67994     ? 
1 1 1    5    9   50 o   41.646   8.9454   13.011   5.4391  ?    12.284   8.0421   13.624   7.3840   40.725   13.026   42.568   12.264 -1.842281 17.89078     ? 
1 1 1    5    9   51 o   46.173   8.5369   16.274   5.4215  ?    12.886   7.9043   19.283   7.4501   41.497   12.866   50.849   11.224 -9.352581 17.07381     ? 
1 1 1    5    9   52 o   58.075   8.4114   27.028   6.3841  ?    16.285   9.6220   35.477   8.5327   45.500   14.210   70.649   9.0044 -25.14904 16.82287     ? 
1 1 1    5    9   53 o   14.425   7.1382 -17.8416   3.8617  ?  -26.6750   5.8763 -11.1271   5.1233  ?   ?    14.425   7.1382      ?      ?     ? 
1 1 1    5    9   54 o   30.745   8.8081   4.9928   5.7039  ?    2.9451   8.4744   6.6887   7.7123   29.280   12.422   32.209   12.491 -2.928654 17.61615     ? 
1 1 1    5    9   55 o   33.398   9.0698   6.8097   5.6610  ?    12.759   9.2928   3.2992   7.1384   39.124   13.989   27.672   11.548 11.45258 18.13954     ? 
1 1 1    5    9   56 o   23.607   7.3912  -1.9148   4.8213  ?    4.0147   7.1909  -6.7573   6.4984   28.210   11.666   19.004   9.0786 9.206160 14.78243     ? 
1 1 1    5   10    0 o  130.839   6.1839  116.429   10.741  270.000  116.645   15.200  116.213   15.180  130.963   8.7425  130.715   8.7481 0.000000 0.000000  0.97 
1 1 1    5   10    1 o  378.177   5.2002  957.703   25.578  238.500  949.996   32.365  970.526   41.746  376.207   6.4140  380.147   8.1872 -3.940155 10.40047  0.94 
1 1 1    5   10    2 o  148.090   5.4200  149.804   10.117  218.200  155.076   12.470  139.648   17.308  152.003   6.1162  144.178   8.9499 7.824982 10.84008  0.71 
1 1 1    5   10    3 o  537.260   6.7418  1939.67   48.582  202.300  1924.35   68.635  1955.05   68.777  535.130   9.5623  539.389   9.5063 -4.259033 13.48362  0.99 
1 1 1    5   10    4 o  569.789   6.9527  2182.00   53.135  114.300  2206.54   75.397  2157.80   74.893  572.974   9.8106  566.604   9.8545 6.369568 13.90536  0.93 
1 1 1    5   10    5 o  200.462   4.8068  268.504   12.798  281.300  278.713   19.674  261.015   16.851  203.736   7.1994  197.188   6.3711 6.548615 9.613603  0.75 
1 1 1    5   10    6 f  229.649   4.5240  354.033   13.935  144.000  354.523   19.723  353.543   19.692  229.808   6.3985  229.490   6.3974 0.3177948 9.048097  0.96 
1 1 1    5   10    7 o  221.630   4.5207  329.739   13.439  312.500  331.004   19.015  328.477   18.995  222.055   6.3844  221.205   6.4022 0.8497467 9.041473  0.91 
1 1 1    5   10    8 o  181.309   4.4137  220.668   10.733  186.100  222.861   15.197  218.485   15.162  182.209   6.2180  180.409   6.2656 1.799393 8.827351  0.32 
1 1 1    5   10    9 o  582.522   6.6138  2285.43   51.147   34.100  2246.94   77.766  2314.77   67.901  578.095   10.029  586.949   8.6248 -8.854126 13.22766  0.96 
1 1 1    5   10   10 o  445.691   6.2167  1334.93   37.161  325.300  1357.72   52.740  1312.45   52.369  449.474   8.7480  441.908   8.8352 7.566284 12.43340  0.97 
1 1 1    5   10   11 o   73.810   4.8024   36.087   4.7174  154.500   32.725   6.2153   40.655   7.2453   69.812   6.6375   77.808   6.9423 -7.995651 9.604815  0.60 
1 1 1    5   10   12 o  282.886   5.1066  538.975   19.157   1.8000  548.649   25.387  526.182   29.195  285.871   6.6210  279.900   7.7764 5.970612 10.21324  0.88 
1 1 1    5   10   13 o  625.482   7.8131  2651.15   61.849   35.900  2693.43   76.135  2569.12  106.057  633.162   8.9649  617.802   12.799 15.36005 15.62616  0.99 
1 1 1    5   10   14 o  171.141   4.4502  196.620   10.215  154.900  193.867   14.454  199.368   14.437  169.942   6.3411  172.339   6.2455 -2.396637 8.900365  0.98 
1 1 1    5   10   15 o  511.492   7.0413  1765.71   45.540  186.500  1735.99   78.535  1780.77   55.897  508.051   11.525  514.933   8.0930 -6.881287 14.08250  0.96 
1 1 1    5   10   16 o  463.208   5.4846  1440.52   34.076  181.400  1431.81   48.167  1449.24   48.214  461.805   7.7762  464.611   7.7367 -2.805450 10.96928  0.95 
1 1 1    5   10   17 o  733.373   8.5588  3605.28   79.362   9.7000  3585.02   97.059  3646.17  137.855  730.558   9.9051  736.189   13.961 -5.630676 17.11758  0.98 
1 1 1    5   10   18 o   73.813   5.4431   36.521   5.3724   66.000   40.673   7.7557   32.691   7.4490   77.843   7.4281   69.784   7.9582 8.059067 10.88627  0.66 
1 1 1    5   10   19 o  450.786   5.8882  1366.41   35.237  297.900  1379.46   46.731  1349.20   53.647  453.322   7.6856  448.250   8.9229 5.072235 11.77647  0.93 
1 1 1    5   10   20 o  448.492   6.2751  1350.43   37.734  179.500  1403.27   53.721  1298.97   53.013  457.157   8.7610  439.826   8.9863 17.33105 12.55026  0.96 
1 1 1    5   10   21 o  236.316   4.6605  374.755   14.772  270.300  378.647   20.959  370.913   20.823  237.536   6.5784  235.097   6.6033 2.439026 9.320941  0.87 
1 1 1    5   10   22 o  223.664   5.0149  333.957   14.891  311.100  347.917   22.949  323.804   19.570  227.669   7.5151  219.658   6.6423 8.010437 10.02974  0.93 
1 1 1    5   10   23 o  399.182   5.6464  1069.65   29.917  191.700  1070.97   45.741  1068.67   39.549  399.366   8.5391  398.999   7.3899 0.3671875 11.29277  0.96 
1 1 1    5   10   24 o  409.376   5.6830  1122.87   30.915  241.300  1107.93   40.892  1142.81   47.231  406.235   7.5047  412.517   8.5361 -6.281464 11.36593  0.90 
1 1 1    5   10   25 o  372.794   5.5361  931.244   27.413  184.200  919.746   36.218  946.664   41.944  370.135   7.2953  375.453   8.3289 -5.317993 11.07213  0.92 
1 1 1    5   10   26 o  500.962   8.8506  1728.54   55.823   75.800  1813.46   69.016  1567.86   94.933  519.480   9.9050  482.444   14.670 37.03607 17.70121  0.97 
1 1 1    5   10   27 o  495.319   5.7091  1647.93   37.929  115.900  1661.70   53.792  1634.31   53.489  497.378   8.0632  493.260   8.0847 4.117126 11.41830  0.96 
1 1 1    5   10   28 o  405.216   5.7501  1106.64   30.888  220.600  1079.01   47.119  1127.46   40.903  400.709   8.7668  409.722   7.4429 -9.013000 11.50012  0.94 
1 1 1    5   10   29 o  525.258   6.3410  1853.69   44.214   79.300  1860.46   67.605  1848.62   58.446  526.012   9.5821  524.505   8.3076 1.506531 12.68201  0.95 
1 1 1    5   10   30 o  167.507   5.5605  188.634   12.488  273.300  194.444   17.629  182.782   17.692  170.103   7.7265  164.911   7.9986 5.191910 11.12102  0.45 
1 1 1    5   10   31 o  325.478   5.7773  712.150   25.220   52.200  715.518   35.851  708.850   35.486  326.238   8.1930  324.719   8.1475 1.519226 11.55454  0.92 
1 1 1    5   10   32 o  309.005   5.3693  640.245   22.029  167.600  654.083   33.794  630.020   29.049  311.849   8.0793  306.161   7.0739 5.687378 10.73855  0.90 
1 1 1    5   10   33 o  302.144   5.3325  613.379   21.429  ?   609.427   28.476  618.540   32.541  301.076   7.0514  303.211   8.0013 -2.134979 10.66503     ? 
1 1 1    5   10   34 o  113.358   5.1254   86.566   7.7829  ?    82.555   11.097   90.450   10.919  110.759   7.4695  115.957   7.0202 -5.198265 10.25072     ? 
1 1 1    5   10   35 o  122.667   6.3401   97.098   10.118  ?   139.050   16.113   69.787   13.001  143.644   8.3630  101.690   9.5315 41.95451 12.68027     ? 
1 1 1    5   10   36 o  185.662   4.8139  232.237   11.979  ?   224.163   17.039  240.128   16.845  182.452   6.9627  188.872   6.6495 -6.419357 9.627810     ? 
1 1 1    5   10   37 o  134.146   5.7701  121.350   10.377  ?   125.744   14.956  117.271   14.410  136.485   8.1698  131.808   8.1506 4.676224 11.54024     ? 
1 1 1    5   10   38 o  147.140   4.8820  145.972   9.6336  ?   147.583   13.767  144.426   13.485  147.932   6.9383  146.349   6.8698 1.582947 9.763977     ? 
1 1 1    5   10   39 o  186.478   4.8849  234.621   12.210  ?   246.500   17.391  223.074   17.147  191.153   6.7829  181.803   7.0315 9.349579 9.769848     ? 
1 1 1    5   10   40 o  177.152   4.8623  212.020   11.552  ?   210.061   16.445  213.929   16.230  176.330   6.9532  177.974   6.7987 -1.644745 9.724700     ? 
1 1 1    5   10   41 o   55.031   7.8907   23.310   5.5169  ?    13.526   8.8730   29.477   7.0440   44.135   13.623   65.927   7.9658 -21.79203 15.78135     ? 
1 1 1    5   10   42 o  114.227   5.6612   89.838   8.5299  ?    96.757   11.374   80.946   12.894  119.482   7.0974  108.973   8.8219 10.50886 11.32244     ? 
1 1 1    5   10   43 o  137.305   5.0009  128.050   9.2045  ?   125.918   13.175  130.083   12.865  136.154   7.2142  138.456   6.9275 -2.301834 10.00176     ? 
1 1 1    5   10   44 o  146.887   4.9634  146.665   9.7733  ?   143.728   13.964  149.484   13.683  145.406   7.1598  148.367   6.8758 -2.960602 9.926748     ? 
1 1 1    5   10   45 o   21.538   6.7360  -1.7403   3.8838  ?   -3.6145   5.6269  -0.0352   5.3672   20.208   9.2464   22.868   9.7980 -2.659744 13.47209     ? 
1 1 1    5   10   46 o  105.140   5.6916   75.771   8.0009  ?    77.311   10.958   74.014   11.709  106.380   7.6797  103.900   8.4023 2.480286 11.38318     ? 
1 1 1    5   10   47 o   36.056   9.8725   3.6506   5.5441  ?    15.132   13.109   1.1498   6.1181   46.696   16.623   25.417   10.656 21.27882 19.74509     ? 
1 1 1    5   10   48 o   66.558   7.7282   31.596   6.4961  ?    32.234   10.667   31.220   8.1901   66.140   12.481   66.977   9.1167 -0.8369141 15.45632     ? 
1 1 1    5   10   49 o  142.634   6.2453  142.256   11.924  ?   155.289   17.256  130.343   16.497  149.010   8.6336  136.258   9.0264 12.75258 12.49063     ? 
1 1 1    5   10   50 o  103.643   5.7848   75.359   7.9777  ?    67.526   11.572   82.455   11.013   98.176   8.7876  109.110   7.5254 -10.93449 11.56953     ? 
1 1 1    5   10   51 o   63.635   7.5190   29.885   6.1509  ?    23.251   8.6411   36.699   8.7573   55.319   11.992   71.951   9.0742 -16.63163 15.03800     ? 
1 1 1    5   10   52 o   26.803   8.0441   1.2618   5.0960  ?   -1.2087   7.6186   3.2622   6.8554   25.351   11.246   28.256   11.504 -2.905039 16.08827     ? 
1 1 1    5   10   53 o   30.471   8.0853   4.9950   5.0187  ?   -2.3167   7.8170   10.122   6.5459   24.531   11.096   36.412   11.763 -11.88096 16.17065     ? 
1 1 1    5   10   54 o   47.842   9.4091   19.108   6.2712  ?    20.369   8.3896   17.511   9.4407   50.105   12.519   45.578   14.050 4.527306 18.81820     ? 
1 1 1    5   10   55 o   28.663   8.2461   4.3538   4.9957  ?    5.7945   7.1891   3.0084   6.9472   30.246   11.962   27.079   11.354 3.166407 16.49212     ? 
1 1 1    5   10   56 o   22.515   7.2419  -2.9460   4.9043  ?    2.3636   7.2806  -7.3567   6.6357   26.301   11.342   18.730   9.0074 7.570980 14.48376     ? 
1 1 1    5   11    0 o  625.007   10.465  2665.86   75.986  270.000  2702.31   88.154  2560.50  149.884  634.119   10.371  615.895   18.179 0.000000 0.000000  0.99 
1 1 1    5   11    1 o  657.839   7.5158  2903.92   57.453  283.700  2897.83   66.331  2922.21  114.963  656.899   7.5282  658.780   13.011 -1.881714 15.03154  0.96 
1 1 1    5   11    2 f  161.768   5.2246  177.330   10.233  229.800  179.507   12.139  171.985   19.021  163.545   5.5337  159.990   8.8637 3.554092 10.44929  0.78 
1 1 1    5   11    3 o  315.557   5.8482  663.677   23.421  109.900  653.060   28.682  684.923   40.575  311.879   6.8564  319.235   9.4760 -7.355560 11.69636  0.87 
1 1 1    5   11    4 o  101.262   4.6954   68.574   6.3156  116.700   66.996   8.3263   70.712   9.6916   99.902   6.2137  102.622   7.0409 -2.719879 9.390705  0.43 
1 1 1    5   11    5 f  453.193   5.4048  1379.39   32.853  306.700  1366.97   46.404  1391.87   46.519  451.145   7.6686  455.241   7.6184 -4.095215 10.80959  0.97 
1 1 1    5   11    6 o  197.292   4.4482  261.328   11.770   3.6000  256.892   16.642  265.766   16.648  195.615   6.3428  198.969   6.2381 -3.353333 8.896360  0.67 
1 1 1    5   11    7 o  518.113   5.7394  1803.51   39.885  118.600  1810.72   56.478  1796.34   56.335  519.146   8.1108  517.079   8.1227 2.067017 11.47879  0.98 
1 1 1    5   11    8 o  418.976   5.2511  1179.02   29.509   42.700  1191.89   41.839  1166.29   41.625  421.253   7.4048  416.700   7.4474 4.553009 10.50212  0.90 
1 1 1    5   11    9 o  363.918   5.4196  888.716   26.180  283.900  895.250   40.078  883.852   34.575  365.044   8.1854  362.791   7.1053 2.253113 10.83911  0.94 
1 1 1    5   11   10 o  386.079   5.1067  1000.87   26.445  145.800  995.877   37.386  1005.86   37.411  385.115   7.2375  387.043   7.2063 -1.927887 10.21336  0.92 
1 1 1    5   11   11 o  563.933   7.3674  2149.76   52.581  258.300  2174.15   64.645  2102.09   90.386  568.917   8.4715  558.950   12.056 9.967041 14.73478  0.98 
1 1 1    5   11   12 o  377.178   5.0761  955.218   25.680  290.600  963.059   36.374  947.426   36.260  378.723   7.1605  375.634   7.1967 3.088745 10.15214  0.99 
1 1 1    5   11   13 o  668.005   6.6108  2997.54   59.220  242.100  3080.98   84.476  2916.92   83.043  677.149   9.3009  658.860   9.3969 18.28894 13.22150  0.96 
1 1 1    5   11   14 o  634.844   6.4066  2706.96   54.551  180.800  2737.46   77.410  2676.87   76.887  638.398   9.0403  631.289   9.0803 7.109192 12.81323  0.95 
1 1 1    5   11   15 o  329.670   5.3090  726.630   23.237  248.300  749.593   35.734  709.804   30.587  334.145   7.9729  325.195   7.0125 8.950073 10.61802  0.81 
1 1 1    5   11   16 o  561.526   6.4694  2117.49   48.248   74.700  2118.00   63.921  2116.81   73.555  561.657   8.4850  561.396   9.7683 0.2614136 12.93889  0.97 
1 1 1    5   11   17 o  519.580   7.1826  1841.72   47.159  271.300  1901.88   58.227  1727.01   80.402  532.255   8.1560  506.906   11.825 25.34848 14.36526  0.97 
1 1 1    5   11   18 o  110.392   4.9974   82.907   7.2734   63.800   89.324   9.6813   74.591   11.021  115.373   6.2561  105.411   7.7947 9.961426 9.994837  0.85 
1 1 1    5   11   19 o  421.712   6.8881  1201.69   38.118  153.500  1231.29   49.393  1158.11   59.936  428.239   8.5992  415.185   10.763 13.05396 13.77616  0.95 
1 1 1    5   11   20 o  818.185   8.2006  4504.81   89.085  339.200  4543.90  118.169  4453.35  135.591  822.423   10.712  813.947   12.420 8.475586 16.40125  0.98 
1 1 1    5   11   21 o  435.782   6.2225  1275.15   36.370  125.400  1265.33   51.439  1284.96   51.431  434.103   8.8344  437.461   8.7653 -3.358612 12.44496  0.95 
1 1 1    5   11   22 o  150.841   6.1352  157.707   11.928  179.900  131.976   18.775  175.121   15.446  140.161   9.9867  161.522   7.1293 -21.36127 12.27033  0.87 
1 1 1    5   11   23 o  423.807   5.3457  1205.79   30.384  291.300  1232.29   43.157  1179.74   42.784  428.426   7.5102  419.187   7.6093 9.239075 10.69135  0.92 
1 1 1    5   11   24 o  105.852   5.2393   75.928   7.3292  320.500   79.978   9.7300   70.616   11.143  109.157   6.6457  102.548   8.1015 6.609467 10.47853  0.75 
1 1 1    5   11   25 o  374.552   5.1494  941.872   25.870   23.000  941.367   36.602  942.376   36.568  374.451   7.2876  374.652   7.2770 -0.2011414 10.29871  0.82 
1 1 1    5   11   26 o   35.208   7.0662   7.4684   3.9610  141.900   1.3572   5.4193   14.478   5.8039   24.874   10.190   45.541   9.7926 -20.66715 14.13233  0.44 
1 1 1    5   11   27 o  479.448   5.6336  1544.16   36.227  155.300  1523.16   51.096  1565.38   51.371  476.168   8.0002  482.729   7.9339 -6.560425 11.26725  0.96 
1 1 1    5   11   28 o  252.622   5.1770  426.251   17.370   90.200  445.036   26.735  412.530   22.849  257.390   7.7439  247.855   6.8730 9.534790 10.35404  0.92 
1 1 1    5   11   29 o  378.697   5.2027  963.538   26.427  146.400  968.856   37.446  958.261   37.301  379.739   7.3518  377.656   7.3638 2.083191 10.40547  0.95 
1 1 1    5   11   30 o  524.948   6.3569  1850.99   44.286  219.800  1837.24   58.429  1869.56   67.891  522.764   8.3330  527.132   9.6022 -4.368042 12.71378  0.96 
1 1 1    5   11   31 o  254.384   4.8222  434.862   16.454  139.900  435.826   23.300  433.903   23.238  254.665   6.8211  254.103   6.8182 0.5622559 9.644406  0.75 
1 1 1    5   11   32 o  227.774   5.1230  347.794   15.534  ?   340.871   20.643  356.831   23.586  225.199   6.8341  230.348   7.6337 -5.148834 10.24593     ? 
1 1 1    5   11   33 o  265.322   4.8732  473.433   17.342  ?   476.612   24.580  470.282   24.471  266.209   6.8840  264.434   6.8994 1.775391 9.746319     ? 
1 1 1    5   11   34 o  346.818   6.5341  807.246   29.843  ?   790.516   38.513  832.387   47.213  342.519   8.3831  351.117   10.025 -8.598907 13.06814     ? 
1 1 1    5   11   35 o  261.766   5.2662  461.397   18.303  ?   462.438   27.954  460.616   24.214  261.945   7.9563  261.588   6.9013 0.3571472 10.53237     ? 
1 1 1    5   11   36 o  263.860   5.3243  471.621   18.592  ?   455.321   28.454  483.763   24.559  259.738   8.1675  267.982   6.8326 -8.243988 10.64854     ? 
1 1 1    5   11   37 o  243.057   5.2300  398.172   16.900  ?   395.775   22.430  401.321   25.705  242.304   6.9014  243.809   7.8603 -1.505814 10.46006     ? 
1 1 1    5   11   38 o  240.991   4.8514  391.768   15.682  ?   391.407   22.230  392.125   22.125  240.877   6.8804  241.106   6.8415 -0.2289429 9.702879     ? 
1 1 1    5   11   39 o  163.367   5.2438  181.417   11.325  ?   174.068   17.363  186.858   14.941  160.353   8.0726  166.382   6.6950 -6.029190 10.48763     ? 
1 1 1    5   11   40 f  217.015   6.0830  324.734   16.468  ?   305.631   28.768  334.045   20.085  211.684   10.132  222.346   6.7347 -10.66148 12.16601     ? 
1 1 1    5   11   41 o  153.027   8.2185  164.485   12.925  ?   156.115   29.948  166.401   14.328  149.264   14.958  156.791   6.8130 -7.527145 16.43691     ? 
1 1 1    5   11   42 o  196.312   6.3860  263.834   16.442  ?   260.467   26.034  266.068   21.206  194.880   9.9599  197.744   7.9953 -2.864059 12.77197     ? 
1 1 1    5   11   43 o   85.910   7.0805   50.042   7.6030  ?    52.857   13.610   48.766   9.1667   87.261   11.628   84.559   8.0822 2.701317 14.16109     ? 
1 1 1    5   11   44 o  149.201   5.0040  151.556   10.013  ?   150.378   14.247  152.706   14.075  148.606   7.1474  149.797   7.0052 -1.190918 10.00796     ? 
1 1 1    5   11   45 o   67.864   6.7295   32.069   6.0509  ?    36.289   8.3644   27.435   8.7640   72.769   8.5696   62.960   10.378 9.809673 13.45891     ? 
1 1 1    5   11   46 f   55.410   7.2950   21.583   5.2755  ?    26.566   7.8012   17.385   7.1612   61.932   9.3913   48.889   11.166 13.04293 14.59009     ? 
1 1 1    5   11   47 o   86.257   7.3930   52.650   8.2821  ?    50.806   13.339   53.807   10.565   84.488   11.771   88.027   8.9483 -3.538818 14.78591     ? 
1 1 1    5   11   48 o  106.009   6.0160   78.336   8.4828  ?    79.556   11.352   76.794   12.764  107.210   7.8946  104.808   9.0799 2.402328 12.03203     ? 
1 1 1    5   11   49 o   91.447   6.8137   60.061   7.9978  ?    55.821   13.075   62.596   10.110   88.060   11.070   94.835   7.9478 -6.774254 13.62735     ? 
1 1 1    5   11   50 o   32.721   7.7251   4.6349   4.7909  ?    14.305   7.0751  -3.5536   6.5107   43.626   11.804   21.815   9.9683 21.81052 15.45017     ? 
1 1 1    5   11   51 o   16.861   5.6931  -8.4526   3.8138  ?   -2.5304   5.2052 -15.3174   5.6041   19.774   8.9879   13.948   6.9902 5.826016 11.38616     ? 
1 1 1    5   11   52 o   21.905   7.4574 -10.8977   6.1538  ?   -9.4371   10.073 -11.7674   7.7730   24.320   11.528   19.491   9.4635 4.828690 14.91488     ? 
1 1 1    5   11   53 o   58.284   8.3082   26.181   6.3700  ?    19.279   8.5724   34.692   9.5188   48.513   12.937   68.054   10.428 -19.54086 16.61646     ? 
1 1 1    5   11   54 o   40.105   9.8568   11.597   6.3327  ?    7.1342   7.7469   20.585   10.994   32.346   12.526   47.864   15.222 -15.51871 19.71351     ? 
1 1 1    5   11   55 o   51.352   8.5376   21.792   5.8548  ?    27.045   8.4096   16.851   8.1562   58.223   11.175   44.481   12.911 13.74198 17.07525     ? 
1 1 1    5   11   56 o   26.272   8.1508   0.3489   5.7627  ?    6.6832   8.3871  -5.3157   7.9314   30.850   12.661   21.694   10.268 9.155834 16.30150     ? 
1 1 1    5   12    0 f  338.077   7.8455  752.034   30.968  270.000  807.799   62.207  733.661   35.707  345.848   13.456  330.307   8.0705 -0.000000 0.000000  0.99 
1 1 1    5   12    1 o  314.791   5.5849  670.764   20.396   0.8000  675.866   23.585  655.630   40.620  317.321   5.5413  312.261   9.6983 5.060242 11.16970  0.98 
1 1 1    5   12    2 o  133.845   5.0101  120.403   7.7953  208.500  120.497   9.0073  120.122   15.560  133.996   5.0116  133.694   8.6768 0.3020325 10.02018  0.83 
1 1 1    5   12    3 o  269.568   5.4992  489.449   17.948  154.800  491.177   21.244  485.138   33.547  270.500   5.8551  268.637   9.3103 1.862427 10.99833  0.48 
1 1 1    5   12    4 o  287.160   4.8426  550.167   18.083  192.600  539.575   22.814  568.066   29.657  283.509   5.9995  290.811   7.6031 -7.302521 9.685104  0.97 
1 1 1    5   12    5 f  114.458   4.7388   88.766   7.1784  168.600   93.791   9.5758   82.320   10.846  118.202   6.0398  110.714   7.3038 7.488289 9.477627  0.84 
1 1 1    5   12    6 o  157.364   4.3780  166.231   9.2407  274.800  166.568   13.081  165.895   13.056  157.523   6.1911  157.205   6.1918 0.3185577 8.756032  0.75 
1 1 1    5   12    7 o  610.981   6.7494  2508.34   54.760   11.800  2505.80   72.490  2511.71   83.571  610.710   8.8495  611.252   10.193 -0.5413818 13.49870  0.98 
1 1 1    5   12    8 o  324.321   4.8543  706.158   21.117   78.900  707.764   29.890  704.558   29.837  324.689   6.8633  323.953   6.8668 0.7364807 9.708650  0.94 
1 1 1    5   12    9 o  648.925   7.0007  2831.82   60.308   6.9000  2820.90   92.029  2840.05   79.841  647.723   10.593  650.128   9.1559 -2.405396 14.00139  0.99 
1 1 1    5   12   10 o  317.535   4.8399  676.932   20.613  277.800  680.827   29.188  673.055   29.115  318.447   6.8335  316.623   6.8557 1.823914 9.679712  0.79 
1 1 1    5   12   11 o   61.187   5.5674   24.311   4.4227  324.300   22.087   5.4970   28.394   7.4475   57.356   7.1452   65.018   8.5400 -7.661087 11.13488  0.62 
1 1 1    5   12   12 o  354.155   4.9867  841.936   23.688  223.500  845.643   33.549  838.251   33.451  354.933   7.0471  353.378   7.0574 1.555237 9.973419  0.95 
1 1 1    5   12   13 o  538.804   5.8699  1949.21   42.421  156.500  1949.95   60.023  1948.47   59.963  538.906   8.3038  538.702   8.2987 0.2044067 11.73978  0.96 
1 1 1    5   12   14 o  925.494   8.2240  5756.38  102.087  237.600  5809.50  144.858  5703.95  143.892  929.739   11.616  921.249   11.645 8.489502 16.44794  0.99 
1 1 1    5   12   15 o  203.359   5.2418  277.522   14.296   9.9000  282.903   20.384  272.313   20.056  205.299   7.4023  201.419   7.4236 3.879471 10.48356  0.96 
1 1 1    5   12   16 o  528.733   6.2683  1868.55   44.001  106.000  1935.89   67.725  1819.35   57.883  536.898   9.4044  520.568   8.2898 16.33044 12.53654  0.98 
1 1 1    5   12   17 f  620.791   7.7924  2592.93   61.141   57.000  2599.93   74.902  2578.95  105.846  622.245   8.9744  619.337   12.742 2.908142 15.58481  0.97 
1 1 1    5   12   18 o  525.334   6.7447  1853.34   47.523  249.300  1879.93   67.372  1827.02   67.044  529.086   9.4935  521.581   9.5832 7.504700 13.48944  0.98 
1 1 1    5   12   19 o  481.957   6.0338  1558.51   38.611  273.600  1566.36   59.017  1552.64   51.053  482.980   9.1101  480.934   7.9142 2.046387 12.06769  0.97 
1 1 1    5   12   20 o   51.002   6.4791   17.867   4.2569   46.100   17.300   6.6100   18.268   5.5645   49.838   10.231   52.165   7.9527 -2.326931 12.95820  0.91 
1 1 1    5   12   21 o  110.883   5.1425   84.260   7.4653  314.600   72.805   11.395   92.872   9.8810  104.130   8.1588  117.637   6.2623 -13.50724 10.28502  0.69 
1 1 1    5   12   22 o  567.985   6.5461  2161.72   49.349  165.400  2203.89   75.784  2130.67   65.026  572.719   9.8653  563.251   8.6072 9.467957 13.09228  0.96 
1 1 1    5   12   23 o  1130.96   9.6473  8609.34  146.343   86.300  8551.23  206.494  8667.98  207.431  1127.12   13.659  1134.80   13.628 -7.677979 19.29462  0.99 
1 1 1    5   12   24 o  222.060   5.1064  331.673   15.039  208.500  335.292   19.896  326.850   22.970  223.494   6.6371  220.625   7.7620 2.868484 10.21273  0.72 
1 1 1    5   12   25 o  681.127   6.7255  3118.19   61.443  335.900  3133.75   87.052  3102.74   86.735  682.821   9.5049  679.432   9.5175 3.389709 13.45092  0.98 
1 1 1    5   12   26 o  116.643   4.8552   91.356   7.5904   23.100   96.140   10.808   86.700   10.663  119.659   6.7338  113.627   6.9962 6.032097 9.710367  0.36 
1 1 1    5   12   27 o  579.886   6.1615  2259.84   47.923  201.200  2233.68   67.596  2286.27   67.951  576.508   8.7416  583.264   8.6857 -6.755554 12.32304  0.97 
1 1 1    5   12   28 o  142.872   5.5885  136.986   10.670  328.400  153.893   15.415  121.433   14.785  151.335   7.5941  134.409   8.2009 16.92606 11.17698  0.96 
1 1 1    5   12   29 o  416.009   5.7864  1163.72   31.958  352.900  1166.01   42.304  1160.69   48.773  416.553   7.5716  415.464   8.7523 1.089813 11.57289  0.93 
1 1 1    5   12   30 o  388.708   6.4815  1017.12   31.755   51.200  1017.43   38.777  1016.49   55.331  389.038   7.4311  388.378   10.622 0.6597290 12.96307  0.96 
1 1 1    5   12   31 o  404.203   6.5513  1112.90   33.514   78.100  1140.28   41.355  1060.51   57.200  411.808   7.4871  396.597   10.753 15.21149 13.10262  0.89 
1 1 1    5   12   32 o  318.661   5.4174  680.859   22.933  ?   666.177   30.251  700.700   35.164  314.703   7.1665  322.618   8.1262 -7.914612 10.83488     ? 
1 1 1    5   12   33 o  286.552   5.6831  553.008   21.842  ?   545.559   30.796  560.548   30.984  284.606   8.0672  288.498   8.0071 -3.892334 11.36628     ? 
1 1 1    5   12   34 o  100.069   6.0796   67.678   8.1421  ?    64.115   11.691   71.033   11.346   97.484   8.9412  102.654   8.2403 -5.170341 12.15928     ? 
1 1 1    5   12   35 o  174.927   5.9959  208.224   13.177  ?   201.840   22.914  211.378   16.107  172.698   9.8921  177.156   6.7787 -4.458252 11.99184     ? 
1 1 1    5   12   36 o   43.718   7.5790   12.213   5.1240  ?    22.937   7.4876   2.7686   7.0271   58.205   9.5908   29.231   11.738 28.97384 15.15791     ? 
1 1 1    5   12   37 o   29.852   7.2233   3.3232   4.2281  ?    10.622   5.8777  -4.5037   6.0867   38.951   10.848   20.753   9.5402 18.19743 14.44658     ? 
1 1 1    5   12   38 o  156.185   4.8809  164.833   10.210  ?   154.695   14.454  174.930   14.423  151.354   7.1197  161.015   6.6785 -9.661133 9.761799     ? 
1 1 1    5   12   39 o  223.674   4.8493  338.026   14.548  ?   340.096   20.675  335.997   20.475  224.349   6.8707  222.999   6.8452 1.350052 9.698587     ? 
1 1 1    5   12   40 o  200.563   4.8721  272.359   13.094  ?   258.620   18.513  286.112   18.523  195.454   7.0617  205.673   6.7145 -10.21875 9.744268     ? 
1 1 1    5   12   41 o  143.047   5.3855  139.113   10.199  ?   137.974   15.698  139.944   13.417  142.393   8.2193  143.701   6.9611 -1.306976 10.77095     ? 
1 1 1    5   12   42 o   64.812   7.2350   29.520   6.0634  ?    30.944   8.1015   27.706   9.1424   67.242   8.9827   62.382   11.344 4.859833 14.47005     ? 
1 1 1    5   12   43 o   99.382   5.8141   66.707   7.6839  ?    61.989   10.101   73.189   11.839   95.328   7.8995  103.437   8.5330 -8.109184 11.62813     ? 
1 1 1    5   12   44 o  173.159   5.2571  204.561   12.128  ?   204.978   16.253  204.037   18.218  173.529   6.9828  172.789   7.8607 0.7397614 10.51421     ? 
1 1 1    5   12   45 o   79.104   6.2005   43.829   6.4157  ?    33.417   9.1741   53.796   8.9755   69.480   9.8442   88.728   7.5418 -19.24838 12.40104     ? 
1 1 1    5   12   46 o   71.702   7.5052   35.306   6.8288  ?    38.774   11.954   33.626   8.3200   73.767   12.082   69.637   8.9076 4.129761 15.01046     ? 
1 1 1    5   12   47 o   64.267   7.3797   29.665   6.1558  ?    33.361   8.6015   25.784   8.8135   69.169   9.2713   59.365   11.484 9.804119 14.75935     ? 
1 1 1    5   12   48 o   50.641   9.3845   19.499   6.2975  ?    19.257   7.9089   19.919   10.410   50.648   11.852   50.635   14.553 0.1226425E-01 18.76906     ? 
1 1 1    5   12   49 o  104.069   6.2915   74.227   8.5450  ?    83.418   14.088   68.878   10.748  108.639   9.6683   99.500   8.0532 9.138962 12.58293     ? 
1 1 1    5   12   50 o   37.149   8.8484   9.9639   5.1896  ?    10.640   7.8492   9.4389   6.9172   38.155   12.902   36.142   12.113 2.013462 17.69690     ? 
1 1 1    5   12   51 o   76.596   9.6468   46.312   9.1570  ?    41.408   15.096   49.167   11.518   70.865   16.231   82.328   10.430 -11.46361 19.29358     ? 
1 1 1    5   12   52 o   77.294   7.5677   42.269   7.5114  ?    52.313   13.064   37.308   9.1808   83.053   11.727   71.535   9.5684 11.51791 15.13539     ? 
1 1 1    5   12   53 o   28.114   7.6259  -0.3133   4.8231  ?    11.758   7.4855  -8.8821   6.3067   38.442   12.590   17.786   8.6092 20.65644 15.25179     ? 
1 1 1    5   12   54 o   23.717   7.6665  -2.4774   5.4494  ?   -3.0357   7.5411  -1.8673   7.8836   23.073   10.611   24.361   11.068 -1.287636 15.33306     ? 
1 1 1    5   12   55 o   28.961   8.1504   3.6315   5.1585  ?    10.738   7.6242  -2.3684   7.0054   35.614   12.677   22.307   10.247 13.30753 16.30088     ? 
1 1 1    5   13    0 o  522.211   9.3593  1819.84   56.792   90.000  1803.72   65.520  1868.54  113.887  518.090   9.4356  526.331   16.167 0.000000 0.000000  0.95 
1 1 1    5   13    1 o  634.531   7.5600  2706.23   58.127  342.500  2705.00   68.775  2709.30  108.755  634.627   8.0796  634.435   12.780 0.1924438 15.11991  0.96 
1 1 1    5   13    2 o  407.956   5.9527  1107.23   28.259   8.4000  1096.60   32.586  1139.46   56.750  404.204   6.0104  411.708   10.277 -7.503937 11.90532  0.92 
1 1 1    5   13    3 o  216.438   5.1394  311.058   12.979  222.200  307.552   14.981  321.610   25.990  214.082   5.2173  218.794   8.8563 -4.712433 10.27883  0.82 
1 1 1    5   13    4 o  481.550   5.7273  1554.37   35.810   75.200  1545.18   45.218  1569.82   58.648  479.733   7.0272  483.367   9.0458 -3.633453 11.45464  0.98 
1 1 1    5   13    5 o  265.353   4.6454  472.688   16.534   40.000  472.145   23.400  473.229   23.364  265.200   6.5783  265.505   6.5608 -0.3051453 9.290770  0.93 
1 1 1    5   13    6 o  260.566   4.6319  455.805   16.187  273.600  448.026   22.867  463.619   22.917  258.336   6.5992  262.797   6.5015 -4.461182 9.263877  0.91 
1 1 1    5   13    7 o  338.803   4.9082  770.661   22.303  214.100  760.196   31.499  781.183   31.585  336.494   6.9789  341.111   6.9033 -4.617188 9.816360  0.89 
1 1 1    5   13    8 o  149.034   4.7348  147.520   9.3880  258.200  161.166   14.428  137.501   12.363  154.942   6.9425  143.125   6.4400 11.81662 9.469575  0.98 
1 1 1    5   13    9 o  579.485   6.5482  2247.88   50.376  234.900  2309.27   77.418  2202.80   66.343  586.262   9.8452  572.709   8.6365 13.55310 13.09650  0.95 
1 1 1    5   13   10 o  162.584   4.8675  178.938   10.461  185.500  187.572   13.871  167.552   15.929  167.183   6.1858  157.985   7.5170 9.198608 9.734996  0.52 
1 1 1    5   13   11 o  356.479   5.4242  856.525   25.643  332.100  877.774   34.051  828.686   38.974  361.635   7.0199  351.323   8.2708 10.31198 10.84832  0.94 
1 1 1    5   13   12 o  225.318   4.5753  340.695   13.827  216.200  343.684   19.590  337.728   19.519  226.303   6.4540  224.333   6.4868 1.969955 9.150567  0.83 
1 1 1    5   13   13 o  405.988   5.6581  1109.13   30.502   62.000  1125.82   40.540  1087.35   46.306  409.547   7.3799  402.429   8.5787 7.118439 11.31626  0.88 
1 1 1    5   13   14 o  420.286   5.7149  1188.92   31.890   72.300  1208.38   42.387  1163.54   48.409  424.292   7.4481  416.281   8.6700 8.010620 11.42989  0.95 
1 1 1    5   13   15 o  330.603   5.3155  732.437   23.324  206.100  741.945   35.768  725.403   30.766  332.446   8.0214  328.759   6.9769 3.686890 10.63109  0.84 
1 1 1    5   13   16 o   88.505   5.4603   52.617   6.4600  243.000   47.131   9.0453   58.329   9.2292   83.790   8.0484   93.221   7.3812 -9.431084 10.92051  0.14 
1 1 1    5   13   17 o  592.961   8.0493  2379.33   62.653  306.500  2449.24   81.354  2277.43   98.219  603.868   10.044  582.054   12.581 21.81378 16.09853  0.95 
1 1 1    5   13   18 o  937.487   8.3218  5906.37  104.638  103.900  5975.76  148.658  5838.23  147.313  942.947   11.754  932.028   11.784 10.91913 16.64362  0.99 
1 1 1    5   13   19 o  136.708   5.0542  124.194   9.1847  293.900  134.482   14.161  116.724   12.067  141.540   7.4593  131.875   6.8220 9.665771 10.10844  0.61 
1 1 1    5   13   20 o  614.296   6.8204  2528.44   55.585   72.300  2579.67   85.525  2490.98   73.137  619.596   10.291  608.996   8.9537 10.59912 13.64090  0.94 
1 1 1    5   13   21 o   79.954   5.2235   43.256   5.5510  206.900   37.097   7.9338   49.162   7.7693   74.328   7.9581   85.580   6.7684 -11.25230 10.44707  0.76 
1 1 1    5   13   22 o  240.468   5.1198  389.996   16.304  243.300  376.358   24.895  400.239   21.574  236.749   7.8397  244.188   6.5870 -7.439438 10.23963  0.88 
1 1 1    5   13   23 o  341.676   5.0299  783.843   23.048  294.000  766.386   32.562  801.370   32.627  337.860   7.1853  345.492   7.0407 -7.632813 10.05987  0.91 
1 1 1    5   13   24 o  118.792   5.3395   96.593   8.3335  173.200  107.294   11.146   83.027   12.549  126.417   6.5733  111.167   8.4163 15.24957 10.67906  0.70 
1 1 1    5   13   25 o   68.300   5.6521   31.390   5.1690  184.900   30.016   7.4191   32.686   7.2056   66.841   8.2752   69.758   7.7010 -2.917068 11.30421  0.78 
1 1 1    5   13   26 o  176.985   4.7454  210.320   11.264   35.800  212.509   16.027  208.183   15.835  177.894   6.7169  176.075   6.7050 1.819458 9.490710  0.91 
1 1 1    5   13   27 o  349.669   5.4984  820.467   25.515  153.100  829.867   39.133  813.517   33.651  351.358   8.3037  347.979   7.2098 3.378448 10.99688  0.94 
1 1 1    5   13   28 o  129.480   6.0773  110.685   9.8894   86.700  118.522   17.615  107.078   11.950  132.711   9.8960  126.248   7.0572 6.463493 12.15462  0.86 
1 1 1    5   13   29 f  302.074   5.3661  612.067   21.511  170.900  622.995   33.041  604.028   28.340  304.358   8.0937  299.790   7.0479 4.567261 10.73219  0.91 
1 1 1    5   13   30 o  250.676   5.9327  424.548   18.835  196.400  428.191   23.157  417.427   32.374  252.408   6.8400  248.944   9.6955 3.463882 11.86540  0.61 
1 1 1    5   13   31 o  232.931   5.1497  364.861   15.958  ?   364.047   21.245  365.916   24.174  232.678   6.8073  233.185   7.7291 -0.5073395 10.29944     ? 
1 1 1    5   13   32 o  300.175   5.6780  606.847   22.860  ?   604.072   32.361  609.610   32.298  299.486   8.0561  300.864   8.0035 -1.378143 11.35592     ? 
1 1 1    5   13   33 o  143.396   5.6026  138.527   10.775  ?   137.160   15.158  139.923   15.320  142.681   7.9206  144.111   7.9259 -1.429596 11.20516     ? 
1 1 1    5   13   34 o  238.252   5.6077  382.824   17.911  ?   366.087   25.155  400.033   25.508  232.950   8.0509  243.554   7.8082 -10.60368 11.21536     ? 
1 1 1    5   13   35 o  129.476   5.4176  113.786   9.2502  ?   109.080   14.298  117.174   12.131  127.083   8.3883  131.868   6.8584 -4.784729 10.83520     ? 
1 1 1    5   13   36 o  220.860   5.6104  329.496   16.606  ?   348.650   23.721  311.088   23.255  227.184   7.7845  214.537   8.0814 12.64667 11.22080     ? 
1 1 1    5   13   37 o  240.472   4.8359  390.196   15.597  ?   395.629   22.104  384.807   22.012  242.146   6.8056  238.797   6.8723 3.348969 9.671827     ? 
1 1 1    5   13   38 o   56.760   6.5814   21.890   5.0097  ?    22.300   7.1614   21.498   7.0107   57.278   9.3215   56.242   9.2935 1.036129 13.16282     ? 
1 1 1    5   13   39 o   77.722   5.8040   41.213   5.9959  ?    47.696   8.5034   34.802   8.4558   83.904   7.5559   71.541   8.8121 12.36337 11.60791     ? 
1 1 1    5   13   40 o  188.183   5.8647  237.800   14.099  ?   230.883   17.348  251.257   24.197  184.591   7.0067  191.776   9.4067 -7.184998 11.72947     ? 
1 1 1    5   13   41 o  154.304   6.5883  165.874   13.284  ?   178.182   17.372  148.545   20.614  161.735   8.0079  146.872   10.464 14.86269 13.17650     ? 
1 1 1    5   13   42 o  102.303   6.5371   72.047   8.4913  ?    72.661   10.479   70.873   14.490  103.313   7.5621  101.292   10.665 2.020767 13.07412     ? 
1 1 1    5   13   43 o  116.268   6.3954   86.572   9.3997  ?    75.220   11.256  112.736   17.088  104.859   8.0028  127.678   9.9779 -22.81893 12.79076     ? 
1 1 1    5   13   44 f   30.692   7.9874   3.2541   4.7372  ?   -2.1443   6.2926   10.316   7.1971   22.822   10.167   38.561   12.321 -15.73930 15.97477     ? 
1 1 1    5   13   45 o   30.044   7.8759   3.7497   4.6807  ?    9.3302   6.5370  -2.1218   6.7053   36.546   11.750   23.541   10.491 13.00440 15.75180     ? 
1 1 1    5   13   46 o   46.146   9.2349   15.262   5.7698  ?    18.076   9.7607   13.751   7.1534   49.068   14.089   43.223   11.942 5.844780 18.46973     ? 
1 1 1    5   13   47 o   75.131   6.9509   39.964   6.9292  ?    40.783   9.2215   38.903   10.502   76.317   9.0085   73.945   10.588 2.372452 13.90188     ? 
1 1 1    5   13   48 o   49.343   9.4043   18.209   6.4283  ?    23.822   9.7019   13.816   8.5826   55.808   13.173   42.878   13.426 12.93029 18.80862     ? 
1 1 1    5   13   49 o   54.225   8.8920   24.002   6.2696  ?    15.864   11.073   27.842   7.6063   45.602   15.325   62.848   9.0231 -17.24677 17.78396     ? 
1 1 1    5   13   50 o   32.860   8.4765   7.0820   4.8323  ?    7.5578   7.2531   6.7022   6.4798   33.725   12.317   31.995   11.649 1.730021 16.95305     ? 
1 1 1    5   13   51 o   27.379   8.0871   1.8975   5.0165  ?    4.5275   7.3052  -0.4495   6.9010   30.065   12.005   24.694   10.839 5.371494 16.17417     ? 
1 1 1    5   13   52 o   24.928   7.7322   0.2598   4.8431  ?   -0.5284   7.9347   0.7278   6.1141   25.789   11.457   24.068   10.387 1.720539 15.46450     ? 
1 1 1    5   13   53 o   24.853   7.1064  -1.0775   4.5300  ?  -11.4278   6.6256   8.0079   6.2076   17.147   8.4133   32.558   11.455 -15.41118 14.21285     ? 
1 1 1    5   13   54 o   50.637   9.3052   22.571   6.4634  ?    25.644   8.4422   18.218   10.047   56.286   11.569   44.987   14.577 11.29874 18.61033     ? 
1 1 1    5   14    0 o  246.359   7.4693  406.517   21.421   90.000  403.185   24.787  416.348   42.574  244.768   7.5664  247.951   12.881 0.000000 0.000000  0.98 
1 1 1    5   14    1 o  220.862   5.3409  326.853   14.303   46.000  325.950   16.920  329.115   26.775  220.384   5.7239  221.339   9.0187 -0.9553223 10.68179  0.86 
1 1 1    5   14    2 o  160.686   5.3127  176.662   10.270  260.900  181.049   12.174  165.836   19.126  164.253   5.5259  157.118   9.0754 7.135269 10.62533  0.84 
1 1 1    5   14    3 o  296.103   5.4286  581.796   18.737   98.000  574.903   21.613  602.652   37.593  292.698   5.5053  299.508   9.3579 -6.810211 10.85720  0.97 
1 1 1    5   14    4 o  542.256   6.3322  1971.56   45.562  120.500  1951.97   60.051  1998.15   69.945  539.144   8.3041  545.368   9.5618 -6.224060 12.66436  0.93 
1 1 1    5   14    5 o  179.260   4.5726  214.542   10.646  319.300  211.252   13.417  220.132   17.490  177.431   5.6378  181.088   7.2006 -3.657684 9.145116  0.97 
1 1 1    5   14    6 o  1105.41   9.4411  8220.11  139.981  332.600  8184.74  197.684  8255.68  198.243  1103.02   13.362  1107.80   13.342 -4.774658 18.88222  0.99 
1 1 1    5   14    7 o  462.250   5.4671  1434.42   33.897  140.300  1435.10   47.988  1433.75   47.887  462.358   7.7380  462.142   7.7253 0.2165222 10.93418  0.97 
1 1 1    5   14    8 f  719.951   7.9679  3483.05   76.942  146.600  3512.81  109.237  3453.75  108.392  723.004   11.264  716.899   11.272 6.104858 15.93581  0.98 
1 1 1    5   14    9 o  315.726   5.2161  669.396   21.867   32.300  666.908   33.345  671.273   28.964  315.192   7.8874  316.260   6.8280 -1.068207 10.43229  0.92 
1 1 1    5   14   10 o  293.050   5.1389  574.219   20.015  212.300  560.830   26.433  592.212   30.642  289.076   6.8172  297.024   7.6914 -7.948547 10.27772  0.96 
1 1 1    5   14   11 o  363.721   5.4211  886.133   26.207  255.400  874.247   34.688  901.940   40.003  360.907   7.1657  366.536   8.1368 -5.628876 10.84228  0.94 
1 1 1    5   14   12 o  787.271   7.9102  4161.18   82.680  192.700  4139.56  109.274  4190.12  126.452  784.989   10.378  789.553   11.940 -4.563965 15.82042  0.99 
1 1 1    5   14   13 o  275.133   5.0931  508.455   18.614  116.500  510.830   24.699  505.333   28.318  275.893   6.6744  274.374   7.6948 1.519653 10.18613  0.95 
1 1 1    5   14   14 o  550.513   6.4142  2036.46   46.895   93.100  2045.25   62.179  2024.85   71.414  551.942   8.3989  549.084   9.6967 2.857544 12.82837  0.93 
1 1 1    5   14   15 o  495.976   7.3381  1656.87   47.843  312.200  1629.49   75.255  1675.44   61.981  492.446   11.393  499.505   9.2512 -7.059143 14.67623  0.98 
1 1 1    5   14   16 o  258.121   5.4194  447.465   18.740  208.900  475.043   26.591  420.253   26.414  266.033   7.4520  250.209   7.8706 15.82382 10.83875  0.59 
1 1 1    5   14   17 o  503.871   6.6037  1705.01   44.613  254.900  1770.07   63.459  1641.43   62.733  513.384   9.2157  494.358   9.4608 19.02594 13.20739  0.94 
1 1 1    5   14   18 o  290.162   5.2605  568.486   20.216  340.900  543.022   30.762  587.842   26.821  284.384   8.0646  295.940   6.7568 -11.55563 10.52100  0.93 
1 1 1    5   14   19 o  573.631   6.5889  2208.72   50.151   16.600  2222.44   76.866  2198.55   66.177  575.112   9.9646  572.150   8.6233 2.962402 13.17780  0.98 
1 1 1    5   14   20 o  456.423   7.0766  1399.82   42.410   52.600  1400.01   67.227  1399.70   54.658  456.357   10.983  456.489   8.9268 -0.1319580 14.15313  0.85 
1 1 1    5   14   21 o  640.515   7.9059  2719.34   63.831  256.100  2872.01  112.693  2647.22   77.453  653.301   12.861  627.730   9.1990 25.57062 15.81187  0.93 
1 1 1    5   14   22 o   53.694   7.1088   19.271   4.9749   97.300   24.014   7.6781   15.839   6.5312   59.777   9.5763   47.610   10.509 12.16629 14.21761  0.67 
1 1 1    5   14   23 o  197.889   5.0638  261.150   13.337  324.100  249.195   17.632  277.138   20.391  192.645   6.8236  203.134   7.4838 -10.48874 10.12760  0.91 
1 1 1    5   14   24 o  607.763   6.3069  2482.18   51.409  329.200  2437.30   72.438  2527.73   72.972  602.221   8.9678  613.304   8.8706 -11.08289 12.61388  0.98 
1 1 1    5   14   25 o  479.659   5.6554  1545.88   36.383  204.100  1564.34   51.686  1527.75   51.225  482.499   7.9864  476.820   8.0094 5.678528 11.31074  0.94 
1 1 1    5   14   26 o  234.101   4.7647  368.099   14.960  226.200  372.497   21.194  363.730   21.121  235.496   6.7096  232.706   6.7669 2.790833 9.529392  0.69 
1 1 1    5   14   27 o  359.031   5.1320  866.008   24.711   66.700  887.021   35.153  845.482   34.743  363.340   7.2131  354.722   7.3022 8.617859 10.26403  0.88 
1 1 1    5   14   28 o  115.239   5.5157   89.657   8.3967  329.500   87.155   12.960   91.467   11.023  113.819   8.4889  116.658   7.0449 -2.838417 11.03143  0.86 
1 1 1    5   14   29 o  253.066   5.1709  430.777   17.402   13.100  432.139   23.166  429.014   26.362  253.567   6.8113  252.565   7.7819 1.001938 10.34176  0.90 
1 1 1    5   14   30 o  170.649   5.8972  197.677   12.682  ?   200.842   15.547  191.385   21.923  172.828   6.7068  168.470   9.7018 4.357407 11.79435     ? 
1 1 1    5   14   31 o  253.926   4.8374  433.747   16.475  ?   434.522   23.366  432.981   23.234  254.150   6.8544  253.702   6.8278 0.4481659 9.674760     ? 
1 1 1    5   14   32 o   35.106   8.3667   7.7971   4.6661  ?    7.7661   6.7016   7.8263   6.5008   35.156   11.922   35.055   11.742 0.1016312 16.73339     ? 
1 1 1    5   14   33 o  377.927   5.6652  963.214   28.428  ?   961.745   37.621  965.169   43.404  377.745   7.4251  378.108   8.5583 -0.3628845 11.33037     ? 
1 1 1    5   14   34 o   28.338   7.5176   1.5127   4.5467  ?    8.6057   6.3027  -6.1836   6.5653   35.994   11.534   20.682   9.6454 15.31162 15.03526     ? 
1 1 1    5   14   35 o  303.440   5.7959  622.498   23.584  ?   606.144   33.331  638.894   33.374  299.418   8.2993  307.462   8.0927 -8.043701 11.59181     ? 
1 1 1    5   14   36 o  187.417   5.2370  238.231   13.004  ?   244.048   17.223  230.519   19.831  190.201   6.7511  184.633   8.0079 5.567566 10.47395     ? 
1 1 1    5   14   37 o   83.226   5.5877   47.194   6.1688  ?    39.081   8.6977   55.407   8.7507   75.916   8.5417   90.537   7.2060 -14.62092 11.17531     ? 
1 1 1    5   14   38 o  125.468   4.9864  106.793   8.3396  ?    92.563   11.723  121.373   11.866  116.915   7.4756  134.021   6.6010 -17.10619 9.972875     ? 
1 1 1    5   14   39 o  111.957   5.1443   85.009   7.7203  ?    81.474   10.904   88.561   10.932  109.599   7.4178  114.315   7.1297 -4.716385 10.28864     ? 
1 1 1    5   14   40 o  104.117   6.8250   73.298   9.4664  ?    64.130   12.594   85.208   14.353   96.720   9.7075  111.515   9.5961 -14.79483 13.64995     ? 
1 1 1    5   14   41 o   31.340   8.2267   5.0836   4.5812  ?    7.3969   7.1277   3.4553   5.9800   34.604   12.264   28.076   10.969 6.527054 16.45347     ? 
1 1 1    5   14   42 o   40.392   8.0731   11.690   4.6323  ?    9.1963   6.6190   14.084   6.4851   36.611   11.829   44.174   10.990 -7.563068 16.14619     ? 
1 1 1    5   14   43 o   52.151   8.9293   19.911   5.9687  ?    20.367   7.3591   19.034   10.204   53.343   10.658   50.958   14.329 2.385075 17.85851     ? 
1 1 1    5   14   44 o   75.739   6.3804   39.424   6.4625  ?    36.962   8.7377   42.398   9.6020   73.171   8.9029   78.306   9.1420 -5.134628 12.76079     ? 
1 1 1    5   14   45 o  109.100   5.7320   82.384   8.2907  ?    80.432   12.631   83.862   10.989  107.710   8.7429  110.490   7.4153 -2.779793 11.46406     ? 
1 1 1    5   14   46 o   55.295   8.6716   22.685   6.2870  ?    27.437   9.1491   18.435   8.6538   61.099   11.588   49.491   12.904 11.60841 17.34310     ? 
1 1 1    5   14   47 o   22.824   6.7690  -6.4551   4.4263  ?    6.1816   6.3203 -18.6187   6.2008   31.443   11.496   14.204   7.1501 17.23878 13.53800     ? 
1 1 1    5   14   48 o  114.523   6.0806   92.161   9.0649  ?    89.949   14.571   93.558   11.578  112.794   9.6310  116.253   7.4253 -3.459503 12.16112     ? 
1 1 1    5   14   49 o   25.571   7.1524   0.7343   4.3145  ?   -7.9247   6.6393   7.0641   5.6765   19.221   9.1809   31.920   10.970 -12.69862 14.30475     ? 
1 1 1    5   14   50 o  107.634   11.317  105.943   13.283  ?   134.334   16.628   55.871   22.082  137.362   9.0248   77.906   20.758 59.45578 22.63483     ? 
1 1 1    5   14   51 o   50.977   7.9945   19.808   5.8334  ?    33.292   8.6332   8.4800   7.9130   67.397   9.5501   34.557   12.823 32.84004 15.98893     ? 
1 1 1    5   14   52 o   43.203   9.2642   14.569   5.7778  ?    20.221   9.3444   11.070   7.3515   49.012   13.688   37.394   12.487 11.61807 18.52840     ? 
1 1 1    5   14   53 o   69.381   7.7247   36.897   6.9786  ?    31.619   9.2138   43.998   10.688   63.059   11.309   75.703   10.526 -12.64317 15.44948     ? 
1 1 1    5   14   54 f   66.345   9.6738   46.243   8.2749  ?    57.084   10.041   23.296   14.608   86.967   8.6081   45.723   17.327 41.24436 19.34755     ? 
1 1 1    5   15    0 o  333.279   7.9539  741.607   30.834   90.000  734.932   35.616  761.577   61.605  330.659   8.0412  335.898   13.726 0.000000 0.000000  0.90 
1 1 1    5   15    1 o  475.698   5.7197  1519.72   35.322  189.300  1521.37   44.669  1516.97   57.704  476.105   6.9948  475.292   9.0516 0.8128357 11.43933  0.93 
1 1 1    5   15    2 o  343.179   5.6350  780.160   22.539  107.900  769.740   25.987  811.799   45.281  338.698   5.7203  347.660   9.7104 -8.962311 11.27007  0.83 
1 1 1    5   15    3 o  284.014   5.5367  536.357   19.129  338.300  529.458   22.622  553.665   35.833  280.896   6.0043  287.133   9.3042 -6.236145 11.07338  0.83 
1 1 1    5   15    4 o  1178.97   10.278  9349.60  157.325  206.400  9340.85  198.910  9364.23  257.110  1178.72   12.581  1179.23   16.255 -0.5050049 20.55534  0.99 
1 1 1    5   15    5 o  205.941   4.6912  286.193   12.495  209.000  290.684   15.775  278.632   20.468  208.140   5.6507  203.742   7.4899 4.398499 9.382339  0.90 
1 1 1    5   15    6 f  599.075   6.6902  2412.22   53.221  158.500  2424.50   70.555  2396.02   81.066  600.904   8.7538  597.245   10.120 3.659607 13.38034  0.96 
1 1 1    5   15    7 f  362.968   5.4208  882.560   26.119  317.700  896.770   40.054  872.047   34.453  365.483   8.1705  360.454   7.1261 5.028259 10.84151  0.99 
1 1 1    5   15    8 o  403.586   5.1998  1093.30   28.147   31.700  1084.36   39.791  1102.26   39.822  401.933   7.3808  405.239   7.3264 -3.305847 10.39962  0.82 
1 1 1    5   15    9 o  210.643   5.7738  294.238   16.056  182.900  278.630   20.706  317.776   25.428  203.738   7.5769  217.548   8.7142 -13.81004 11.54756  0.85 
1 1 1    5   15   10 f  818.317   8.1546  4512.89   88.639  260.700  4596.48  118.062  4404.90  134.189  827.151   10.641  809.483   12.359 17.66840 16.30912  0.99 
1 1 1    5   15   11 o  801.042   8.0361  4323.35   85.516  177.500  4399.42  113.908  4225.09  129.455  809.255   10.494  792.830   12.173 16.42487 16.07230  0.97 
1 1 1    5   15   12 o  651.913   7.0366  2854.85   60.887  109.200  2851.44   93.036  2857.42   80.527  651.502   10.647  652.324   9.2035 -0.8228149 14.07325  0.98 
1 1 1    5   15   13 o  198.079   6.3513  263.454   16.874   35.800  260.059   23.841  266.862   23.884  196.799   9.0320  199.360   8.9320 -2.560349 12.70267  0.77 
1 1 1    5   15   14 o  408.821   8.4667  1105.81   40.305   68.000  1158.94   81.210  1088.45   46.426  415.013   14.589  402.629   8.5967 12.38339 16.93347  0.95 
1 1 1    5   15   15 o  406.842   6.8118  1114.84   36.361  151.800  1096.90   57.525  1126.77   46.924  404.041   10.615  409.642   8.5401 -5.600952 13.62369  0.97 
1 1 1    5   15   16 o  1200.59   10.121  9702.88  162.990   96.000  9730.96  230.795  9674.93  230.211  1202.33   14.311  1198.86   14.316 3.467773 20.24288  0.99 
1 1 1    5   15   17 o  405.819   6.7540  1098.06   36.068   24.600  1065.06   46.374  1148.58   57.383  398.223   8.6821  413.416   10.348 -15.19257 13.50807  0.70 
1 1 1    5   15   18 o  366.441   5.5282  904.754   26.863  307.400  879.846   40.901  923.651   35.625  361.955   8.4247  370.928   7.1604 -8.972260 11.05649  0.97 
1 1 1    5   15   19 o  351.882   5.0590  831.239   23.877   34.000  839.001   33.855  823.557   33.679  353.517   7.1399  350.247   7.1690 3.270386 10.11792  0.94 
1 1 1    5   15   20 o  617.712   6.3562  2563.48   52.663   69.300  2556.41   74.487  2570.53   74.466  616.860   9.0026  618.564   8.9753 -1.704651 12.71232  0.96 
1 1 1    5   15   21 f  126.525   5.5213  108.264   9.2966  285.100   94.038   13.285  121.915   13.014  118.310   8.3718  134.741   7.2008 -16.43076 11.04255  0.83 
1 1 1    5   15   22 o  351.819   5.0630  831.205   23.892   55.400  835.432   33.877  827.021   33.700  352.709   7.1608  350.929   7.1595 1.779724 10.12603  0.88 
1 1 1    5   15   23 o  270.747   5.1826  490.148   18.667   77.400  476.129   24.708  508.792   28.493  266.278   6.9180  275.217   7.7187 -8.938629 10.36519  0.93 
1 1 1    5   15   24 o  323.541   5.0064  703.243   21.724  132.300  693.892   30.773  712.533   30.671  321.392   7.1385  325.689   7.0211 -4.297333 10.01270  0.82 
1 1 1    5   15   25 o  179.118   4.7597  215.586   11.430  313.300  209.613   16.237  221.453   16.093  176.652   6.8527  181.583   6.6076 -4.930603 9.519428  0.84 
1 1 1    5   15   26 o  274.174   6.4682  514.318   22.225  286.100  530.883   27.226  481.231   38.478  281.070   7.2219  267.278   10.733 13.79166 12.93649  0.93 
1 1 1    5   15   27 o  133.234   5.2242  118.729   9.2498  131.500  115.086   12.194  123.667   14.195  130.858   6.9474  135.611   7.8041 -4.752686 10.44846  0.82 
1 1 1    5   15   28 o  232.119   5.5356  362.415   17.232  ?   353.891   24.293  371.049   24.447  229.366   7.8963  234.873   7.7603 -5.506668 11.07130     ? 
1 1 1    5   15   29 o  391.052   5.6819  1031.21   29.514  ?   1042.13   39.227  1016.97   44.805  393.550   7.4313  388.554   8.5971 4.995728 11.36372     ? 
1 1 1    5   15   30 o  207.748   5.1591  289.638   14.231  ?   284.777   18.766  296.218   21.833  205.750   6.7999  209.745   7.7607 -3.995285 10.31824     ? 
1 1 1    5   15   31 o  159.851   5.1155  171.746   10.869  ?   174.188   16.572  169.902   14.398  160.807   7.6832  158.896   6.7559 1.911179 10.23101     ? 
1 1 1    5   15   32 o  190.295   5.1760  242.451   13.102  ?   232.369   17.297  256.021   20.068  185.731   6.9434  194.859   7.6781 -9.127930 10.35201     ? 
1 1 1    5   15   33 o   94.846   5.6636   60.373   7.1485  ?    58.107   9.4584   63.392   10.917   92.813   7.5977   96.880   8.4011 -4.066856 11.32716     ? 
1 1 1    5   15   34 o  134.361   5.6630  121.643   10.188  ?   131.786   14.829  112.573   14.022  139.663   7.9159  129.060   8.1003 10.60362 11.32598     ? 
1 1 1    5   15   35 o  287.931   5.7456  561.027   22.167  ?   530.675   31.288  591.615   31.410  280.046   8.3296  295.816   7.9162 -15.76981 11.49126     ? 
1 1 1    5   15   36 o   23.820   6.7919   0.4993   3.6080  ?   -3.4450   5.0781   4.5204   5.1273   19.201   8.7851   28.438   10.361 -9.236668 13.58387     ? 
1 1 1    5   15   37 o  173.302   4.8239  203.050   11.212  ?   200.217   15.891  205.858   15.821  172.085   6.8847  174.518   6.7587 -2.432785 9.647804     ? 
1 1 1    5   15   38 o   46.681   7.5871   15.569   4.6627  ?    13.628   6.6208   17.480   6.5676   43.700   11.234   49.661   10.201 -5.960766 15.17424     ? 
1 1 1    5   15   39 o  104.402   5.2009   74.044   7.2670  ?    80.404   10.357   67.877   10.199  108.865   7.0928   99.940   7.6084 8.925224 10.40171     ? 
1 1 1    5   15   40 o  178.462   4.8742  216.221   11.666  ?   220.239   16.547  212.249   16.451  180.125   6.8488  176.800   6.9372 3.325256 9.748335     ? 
1 1 1    5   15   41 o   96.242   6.0976   65.073   7.6438  ?    54.751   11.687   72.789   10.105   89.108   9.7781  103.375   7.2877 -14.26677 12.19510     ? 
1 1 1    5   15   42 o  224.638   5.2478  343.007   15.696  ?   336.094   20.878  351.993   23.804  222.241   7.0040  227.035   7.8169 -4.793793 10.49569     ? 
1 1 1    5   15   43 o   71.633   6.9941   35.840   6.5585  ?    36.815   8.4811   34.391   10.344   73.134   8.6458   70.132   10.996 3.002113 13.98820     ? 
1 1 1    5   15   44 o   86.379   6.2671   52.304   7.1491  ?    47.863   10.805   55.762   9.5344   82.788   9.7305   89.969   7.9009 -7.180618 12.53422     ? 
1 1 1    5   15   45 o   98.316   5.9434   66.906   7.7441  ?    67.519   11.917   66.458   10.188   98.463   9.0237   98.169   7.7376 0.2946014 11.88681     ? 
1 1 1    5   15   46 o  109.359   5.9015   83.842   8.5840  ?    86.826   11.561   80.176   12.815  111.853   7.7058  106.864   8.9406 4.988548 11.80309     ? 
1 1 1    5   15   47 o   86.436   7.1265   52.062   8.0009  ?    49.250   10.023   57.002   13.285   83.797   8.9171   89.074   11.119 -5.277466 14.25306     ? 
1 1 1    5   15   48 o  100.767   6.6295   72.889   8.8660  ?    64.049   12.875   80.862   12.227   94.392   10.169  107.143   8.5080 -12.75153 13.25891     ? 
1 1 1    5   15   49 o   93.225   6.1322   62.249   7.4806  ?    47.034   10.521   77.806   10.638   80.948   9.6901  105.501   7.5178 -24.55344 12.26441     ? 
1 1 1    5   15   50 o   25.076   7.4696   0.9856   4.4707  ?   -2.9076   6.6749   4.1531   6.0207   22.234   10.134   27.919   10.977 -5.685051 14.93919     ? 
1 1 1    5   15   51 o   53.732   8.2419   22.771   5.7604  ?    23.063   8.4128   22.514   7.9038   53.857   11.958   53.608   11.346 0.2499580 16.48370     ? 
1 1 1    5   15   52 o   28.703   8.4102   3.0226   5.2258  ?    7.9100   8.5339   0.0904   6.6101   33.450   13.093   23.956   10.559 9.493523 16.82041     ? 
1 1 1    5   15   53 o   41.685   8.2109   14.241   5.4933  ?    4.7551   7.8022   23.565   7.7357   29.359   12.147   54.011   11.051 -24.65232 16.42177     ? 
1 1 1    5   16    0 o  220.850   6.4859  329.069   19.129   90.000  331.087   26.708  326.942   27.411  221.570   9.0209  220.130   9.3216 -0.000000 0.000000  1.00 
1 1 1    5   16    1 o  484.242   6.8512  1632.94   39.933  311.100  1714.93   47.696  1440.77   73.024  505.484   7.0348  462.999   11.759 42.48462 13.70240  0.94 
1 1 1    5   16    2 o  136.055   5.1671  125.443   8.1451   85.700  126.646   9.4166  121.869   16.231  137.391   5.1099  134.718   8.9824 2.673767 10.33416  0.57 
1 1 1    5   16    3 o  519.991   6.8053  1812.08   42.893  192.300  1806.86   50.727  1825.16   80.344  518.842   7.2892  521.141   11.494 -2.298828 13.61059  0.77 
1 1 1    5   16    4 f  372.062   5.9639  924.899   26.915   3.8000  918.909   31.817  939.971   50.471  370.041   6.4104  374.083   10.059 -4.041870 11.92781  0.98 
1 1 1    5   16    5 o  131.145   4.8592  116.236   8.4066   7.3000  120.265   11.047  110.691   12.959  133.874   6.1518  128.416   7.5234 5.457993 9.718380  0.98 
1 1 1    5   16    6 o  318.580   5.9097  675.865   23.838  321.500  698.039   41.506  664.951   29.119  322.393   9.5984  314.767   6.8971 7.626007 11.81948  0.95 
1 1 1    5   16    7 o  1159.29   11.364  9048.01  176.705  280.800  9137.13  251.122  8960.61  248.693  1164.94   16.071  1153.63   16.072 11.30774 22.72890  0.99 
1 1 1    5   16    8 o  779.228   8.9118  4086.82   87.909  312.500  4096.85  107.861  4066.98  151.718  780.963   10.297  777.493   14.548 3.469910 17.82369  0.95 
1 1 1    5   16    9 o  117.848   5.9826   95.061   9.2075  180.600  102.874   12.045   84.078   14.281  123.804   7.2535  111.892   9.5158 11.91205 11.96511  0.94 
1 1 1    5   16   10 o  307.330   4.8471  633.880   19.981   10.200  636.171   28.318  631.609   28.196  307.883   6.8573  306.777   6.8523 1.105835 9.694162  0.97 
1 1 1    5   16   11 o  230.512   5.0305  357.359   15.401  152.500  361.998   20.473  351.311   23.375  232.252   6.5719  228.772   7.6179 3.480377 10.06090  0.91 
1 1 1    5   16   12 o  901.150   9.3155  5461.68  112.595  205.200  5504.61  159.592  5419.13  158.877  904.680   13.152  897.619   13.196 7.060547 18.63092  0.98 
1 1 1    5   16   13 o  230.151   5.4720  355.679   16.837   9.7000  318.748   23.521  394.496   24.114  217.885   8.0482  242.417   7.4161 -24.53174 10.94402  0.48 
1 1 1    5   16   14 o  446.547   5.8931  1338.05   34.918  210.900  1345.77   53.512  1332.32   46.081  447.627   8.9127  445.468   7.7122 2.158783 11.78617  0.93 
1 1 1    5   16   15 o  519.088   5.7970  1809.41   40.361  290.700  1821.02   57.196  1797.88   56.963  520.749   8.1886  517.427   8.2077 3.321167 11.59396  0.97 
1 1 1    5   16   16 o  375.082   5.9742  944.856   30.054   85.500  955.409   42.507  934.307   42.499  377.179   8.4022  372.984   8.4950 4.194397 11.94832  0.91 
1 1 1    5   16   17 o  147.106   5.4597  145.284   10.772   44.800  143.771   15.115  146.845   15.355  146.328   7.7012  147.883   7.7410 -1.554840 10.91932  0.83 
1 1 1    5   16   18 o  244.765   5.0800  401.945   16.533  116.700  400.070   21.958  404.401   25.124  244.124   6.7058  245.406   7.6326 -1.282455 10.15998  0.53 
1 1 1    5   16   19 o  210.174   5.0297  295.943   14.054  237.900  291.683   18.614  301.592   21.433  208.435   6.6580  211.913   7.5407 -3.477982 10.05936  0.93 
1 1 1    5   16   20 o  452.912   6.3439  1378.56   38.537  121.400  1396.85   54.678  1360.51   54.323  455.899   8.9417  449.924   9.0016 5.975098 12.68789  0.92 
1 1 1    5   16   21 o  383.534   6.0041  988.364   30.887  152.700  988.046   43.622  988.684   43.740  383.473   8.4810  383.595   8.5013 -0.1220093 12.00827  0.78 
1 1 1    5   16   22 o  298.089   6.0240  596.023   22.716  294.300  593.564   27.806  600.958   39.388  297.276   6.9736  298.901   9.8245 -1.624756 12.04793  0.91 
1 1 1    5   16   23 o  319.418   5.3537  684.174   22.721  334.000  675.591   30.047  695.636   34.722  317.123   7.0639  321.712   8.0466 -4.589386 10.70734  0.95 
1 1 1    5   16   24 o  552.239   6.0120  2050.44   44.532   65.800  2053.23   63.056  2047.66   62.900  552.613   8.5071  551.864   8.4975 0.7489014 12.02405  0.96 
1 1 1    5   16   25 o  296.466   4.9300  590.739   19.599  245.500  574.306   27.692  607.231   27.742  292.326   7.0626  300.605   6.8804 -8.278717 9.859989  0.79 
1 1 1    5   16   26 o  309.723   4.9627  644.852   20.613  227.700  630.041   29.150  659.664   29.151  306.158   7.0986  313.289   6.9372 -7.130585 9.925430  0.95 
1 1 1    5   16   27 o  295.909   4.9342  588.713   19.579  ?   571.453   27.578  606.253   27.801  291.528   7.0528  300.290   6.9024 -8.761688 9.868370     ? 
1 1 1    5   16   28 o  169.799   5.4688  194.009   12.449  ?   196.062   17.925  192.095   17.303  170.658   7.8309  168.939   7.6358 1.719757 10.93752     ? 
1 1 1    5   16   29 o  120.518   4.9221   97.762   7.9539  ?    95.568   11.300   99.917   11.198  119.171   7.0695  121.865   6.8505 -2.693909 9.844131     ? 
1 1 1    5   16   30 f  115.246   5.8663   89.842   8.9696  ?    73.626   12.507  107.015   12.871  104.455   8.9268  126.038   7.6135 -21.58267 11.73256     ? 
1 1 1    5   16   31 o   46.709   7.3875   15.279   4.5414  ?    19.201   6.6039   11.760   6.2552   52.454   9.7452   40.965   11.106 11.48888 14.77503     ? 
1 1 1    5   16   32 o   78.276   5.9625   40.767   6.2109  ?    36.295   8.1898   46.822   9.5287   73.306   8.3293   83.246   8.5338 -9.940063 11.92491     ? 
1 1 1    5   16   33 o   71.415   6.3873   33.686   6.0397  ?    41.886   9.3894   27.898   7.8883   78.656   8.8999   64.175   9.1642 14.48112 12.77460     ? 
1 1 1    5   16   34 o  276.319   5.3341  516.573   19.525  ?   511.143   29.978  520.574   25.731  274.892   8.1304  277.746   6.9070 -2.854706 10.66817     ? 
1 1 1    5   16   35 o  390.555   5.7390  1032.55   29.774  ?   1028.36   39.435  1038.10   45.408  389.900   7.5405  391.210   8.6536 -1.309906 11.47802     ? 
1 1 1    5   16   36 o  127.835   5.2556  109.977   8.9700  ?   104.167   12.010  117.307   13.490  124.074   7.2165  131.596   7.6426 -7.522057 10.51128     ? 
1 1 1    5   16   37 o  298.343   5.0096  603.038   20.046  ?   605.632   28.432  600.474   28.269  298.979   7.0898  297.707   7.0793 1.271210 10.01911     ? 
1 1 1    5   16   38 f  123.311   5.9662  102.734   9.7809  ?   110.257   15.051   97.236   12.868  127.090   8.8296  119.532   8.0263 7.557991 11.93246     ? 
1 1 1    5   16   39 o  104.043   5.5053   73.522   7.6525  ?    71.438   10.314   76.074   11.414  102.465   7.5045  105.621   8.0569 -3.156509 11.01054     ? 
1 1 1    5   16   40 o   24.526   7.2136   1.1464   3.9186  ?    0.8486   5.6732   1.4182   5.4190   24.450   10.256   24.603   10.147 -0.1528492 14.42710     ? 
1 1 1    5   16   41 o   60.108   7.4016   24.647   5.7407  ?    32.914   8.9417   18.850   7.4877   69.092   9.6487   51.124   11.227 17.96794 14.80321     ? 
1 1 1    5   16   42 o   27.608   7.7522   3.0733   4.2805  ?    2.9546   5.8868   3.2064   6.2354   27.182   10.801   28.034   11.123 -0.8519630 15.50436     ? 
1 1 1    5   16   43 f   61.347   7.5859   26.287   6.0593  ?    23.001   7.9069   30.962   9.4315   56.325   10.860   66.369   10.595 -10.04403 15.17175     ? 
1 1 1    5   16   44 o   53.789   8.0856   21.114   5.6153  ?    22.246   8.5436   20.253   7.4505   54.897   11.943   52.682   10.903 2.215118 16.17119     ? 
1 1 1    5   16   45 o   55.377   8.2167   22.965   5.8357  ?    21.900   9.0571   23.720   7.6309   53.741   12.756   57.013   10.360 -3.271774 16.43338     ? 
1 1 1    5   16   46 o   63.773   8.0717   31.682   6.4340  ?    41.472   8.6623   19.635   9.6091   77.073   8.3793   50.473   13.799 26.59991 16.14348     ? 
1 1 1    5   16   47 o   66.664   7.0978   31.454   6.3137  ?    28.051   8.4549   35.744   9.4928   62.619   10.066   70.710   10.009 -8.091125 14.19552     ? 
1 1 1    5   16   48 o   64.326   8.0695   32.276   6.5128  ?    23.115   9.8732   39.333   8.6655   54.121   13.613   74.530   8.6684 -20.40821 16.13896     ? 
1 1 1    5   16   49 o  113.138   5.5708   90.312   8.4440  ?    85.900   11.978   94.670   11.906  110.231   8.1010  116.045   7.6492 -5.813782 11.14164     ? 
1 1 1    5   16   50 o   47.298   8.1688   18.154   5.3570  ?    11.348   7.7474   24.389   7.4154   37.939   12.818   56.658   10.130 -18.71815 16.33760     ? 
1 1 1    5   16   51 o   84.353   6.6471   52.641   7.4708  ?    45.106   10.164   61.498   11.019   77.484   9.7795   91.222   9.0055 -13.73778 13.29423     ? 
1 1 1    5   16   52 o   35.447   8.9218   9.7227   5.6611  ?    4.7122   8.2948   14.092   7.7455   30.041   12.485   40.852   12.748 -10.81091 17.84351     ? 
1 1 1    5   16   53 o   38.474   9.2468   13.459   5.7363  ?    15.186   8.1337   11.750   8.0911   40.668   13.110   36.279   13.044 4.388706 18.49370     ? 
1 1 1    5   17    0 o  269.656   8.2746  494.471   27.832   90.000  480.804   48.643  501.123   33.936  266.521   13.689  272.792   9.2994 0.000000 0.000000  1.00 
1 1 1    5   17    1 o  767.695   7.4379  3954.55   74.117  156.200  3941.35   93.606  3976.74  121.347  766.138   9.1090  769.252   11.761 -3.114685 14.87579  0.98 
1 1 1    5   17    2 f  665.025   6.7722  2949.51   58.440  359.000  2890.99   73.486  3050.21   96.393  656.222   8.3489  673.829   10.665 -17.60724 13.54444  0.97 
1 1 1    5   17    3 o  665.220   8.0511  2964.58   67.726   54.300  2946.97   82.832  3000.11  117.634  662.460   9.3221  667.980   13.129 -5.520386 16.10228  0.99 
1 1 1    5   17    4 o  838.495   9.0813  4723.97   92.211   91.000  4720.24  109.046  4733.34  172.745  838.358   9.6974  838.632   15.357 -0.2742920 18.16260  0.98 
1 1 1    5   17    5 o  807.932   9.0926  4346.87   92.725  128.100  4267.56  112.871  4511.49  162.619  797.034   10.558  818.830   14.807 -21.79584 18.18526  0.92 
1 1 1    5   17    6 o  403.460   6.3725  1092.39   32.508  102.200  1091.08   39.799  1095.01   56.349  403.181   7.3594  403.738   10.405 -0.5565491 12.74497  0.83 
1 1 1    5   17    7 o  177.578   4.5456  211.631   10.816  142.000  199.459   15.193  224.141   15.402  172.397   6.5703  182.758   6.2833 -10.36067 9.091125  0.89 
1 1 1    5   17    8 o  691.183   8.2654  3213.51   72.252  140.900  3218.28   88.544  3203.99  124.994  692.212   9.5366  690.154   13.503 2.058044 16.53080  0.99 
1 1 1    5   17    9 f  272.684   5.4422  499.146   19.904  166.600  493.505   28.029  504.884   28.271  271.129   7.7073  274.238   7.6857 -3.108612 10.88450  0.87 
1 1 1    5   17   10 o  497.931   6.5387  1665.31   43.670   6.6000  1652.93   61.599  1677.81   61.920  496.071   9.2577  499.792   9.2366 -3.721283 13.07747  0.96 
1 1 1    5   17   11 o  334.854   6.3708  756.272   28.034  210.000  769.374   36.354  737.052   44.031  338.501   8.0070  331.208   9.9114 7.292908 12.74158  0.90 
1 1 1    5   17   12 o  280.612   5.7019  517.414   20.430  144.100  493.508   25.022  565.223   35.385  271.145   6.8801  290.078   9.0945 -18.93365 11.40376  0.59 
1 1 1    5   17   13 o  535.290   6.7930  1925.07   48.772  105.200  1933.06   69.160  1917.17   68.789  536.393   9.6128  534.186   9.6007 2.206787 13.58596  0.97 
1 1 1    5   17   14 o  358.979   6.6054  871.091   31.056   26.800  840.129   49.110  891.724   40.091  353.560   10.356  364.399   8.2024 -10.83954 13.21071  0.90 
1 1 1    5   17   15 o  448.581   5.9012  1346.43   35.151   14.200  1386.10   53.992  1317.24   46.311  454.253   8.8614  442.908   7.7955 11.34558 11.80234  0.97 
1 1 1    5   17   16 o  700.974   7.3896  3305.62   68.753   4.4000  3319.27   91.006  3287.47  104.939  702.786   9.6543  699.162   11.190 3.623962 14.77918  0.96 
1 1 1    5   17   17 o  838.088   7.6942  4724.60   86.492  296.100  4710.60  122.217  4738.65  122.420  836.842   10.888  839.333   10.874 -2.490906 15.38841  0.98 
1 1 1    5   17   18 o  394.351   5.6396  1047.20   29.529   29.600  1026.43   44.837  1063.11   39.240  390.839   8.5530  397.863   7.3531 -7.023499 11.27925  0.82 
1 1 1    5   17   19 o  119.937   5.3348   98.641   8.4013   25.900  111.794   11.324   82.538   12.529  129.039   6.5428  110.835   8.4280 18.20348 10.66955  0.31 
1 1 1    5   17   20 o  378.961   5.5995  966.180   28.156  128.300  956.303   42.979  973.606   37.266  377.208   8.4948  380.713   7.2977 -3.504974 11.19903  0.94 
1 1 1    5   17   21 o  246.730   4.7781  408.893   15.812  161.000  412.083   22.385  405.716   22.338  247.691   6.7379  245.768   6.7765 1.923004 9.556122  0.94 
1 1 1    5   17   22 o  386.854   5.6192  1001.36   28.877  272.400  975.081   38.054  1037.05   44.338  380.946   7.4475  392.762   8.4164 -11.81601 11.23837  0.91 
1 1 1    5   17   23 o  422.896   5.3745  1202.16   30.486  332.700  1204.49   43.172  1199.84   43.055  423.304   7.6037  422.487   7.5978 0.8167725 10.74909  0.96 
1 1 1    5   17   24 o  328.132   5.0872  723.728   22.390  148.800  727.738   31.762  719.768   31.567  329.035   7.1968  327.229   7.1921 1.806305 10.17446  0.96 
1 1 1    5   17   25 o  550.730   6.0206  2041.14   44.473  ?   2020.09   62.793  2062.32   62.995  547.874   8.5449  553.586   8.4839 -5.711670 12.04127     ? 
1 1 1    5   17   26 o  214.973   4.7534  310.935   13.693  ?   295.561   19.370  326.293   19.360  209.644   6.8886  220.303   6.5517 -10.65878 9.506719     ? 
1 1 1    5   17   27 o   83.289   5.6194   46.564   6.2664  ?    44.274   8.5525   49.218   9.2077   81.089   7.8633   85.489   8.0300 -4.399620 11.23885     ? 
1 1 1    5   17   28 o   95.732   5.7360   62.830   7.1658  ?    56.510   11.199   67.212   9.3245   91.525   9.1224   99.939   6.9561 -8.413498 11.47196     ? 
1 1 1    5   17   29 o   98.524   5.5729   66.183   7.2533  ?    60.345   10.964   70.727   9.6725   94.564   8.6438  102.484   7.0366 -7.919228 11.14579     ? 
1 1 1    5   17   30 o  234.618   5.2095  371.188   16.215  ?   371.798   21.423  370.370   24.813  234.934   6.7984  234.303   7.8953 0.6319733 10.41893     ? 
1 1 1    5   17   31 o  434.242   5.9159  1274.79   34.115  ?   1279.59   45.228  1268.45   51.960  435.421   7.7442  433.063   8.9453 2.357758 11.83177     ? 
1 1 1    5   17   32 o  127.633   5.3522  109.937   9.0922  ?   109.393   12.117  110.639   13.755  127.326   7.0951  127.941   8.0151 -0.6153412 10.70437     ? 
1 1 1    5   17   33 o  239.194   5.9858  387.489   17.992  ?   387.031   31.506  387.710   21.918  238.690   9.8410  239.697   6.8173 -1.006668 11.97165     ? 
1 1 1    5   17   34 o  296.557   5.3994  592.409   21.246  ?   613.432   32.768  577.160   27.907  300.901   8.1189  292.212   7.1203 8.689697 10.79883     ? 
1 1 1    5   17   35 o  235.598   5.2171  372.719   16.347  ?   353.547   21.541  398.755   25.103  228.617   7.0248  242.580   7.7152 -13.96289 10.43416     ? 
1 1 1    5   17   36 o  102.211   5.2354   70.903   7.1724  ?    68.559   10.210   73.187   10.078  100.515   7.5732  103.906   7.2309 -3.390663 10.47088     ? 
1 1 1    5   17   37 o   57.192   7.3964   23.402   5.4201  ?    32.511   7.7612   14.731   7.5727   69.068   8.3778   45.316   12.192 23.75122 14.79274     ? 
1 1 1    5   17   38 o  164.640   4.9181  184.178   10.851  ?   175.622   15.359  192.704   15.332  160.770   7.1227  168.509   6.7836 -7.739075 9.836203     ? 
1 1 1    5   17   39 o   93.859   5.7017   59.801   7.1548  ?    54.912   9.6737   65.705   10.631   89.656   8.0444   98.063   8.0823 -8.407417 11.40333     ? 
1 1 1    5   17   40 o  166.858   4.8961  189.430   10.958  ?   188.444   15.495  190.417   15.498  166.418   6.9417  167.299   6.9065 -0.8811035 9.792223     ? 
1 1 1    5   17   41 o  103.635   6.1499   74.662   8.4404  ?    62.972   12.156   85.545   11.729   95.470   9.4927  111.800   7.8214 -16.33014 12.29982     ? 
1 1 1    5   17   42 o  114.272   5.6472   90.129   8.6050  ?    91.876   11.633   88.018   12.788  115.676   7.4975  112.868   8.4469 2.808113 11.29436     ? 
1 1 1    5   17   43 o   26.367   7.6523   0.3047   4.6349  ?   -4.5163   6.3427   5.8294   6.7898   20.956   9.6716   31.777   11.861 -10.82051 15.30458     ? 
1 1 1    5   17   44 o   83.615   5.9814   49.006   6.6689  ?    43.991   9.5578   53.764   9.3097   79.215   8.9955   88.016   7.8859 -8.801323 11.96273     ? 
1 1 1    5   17   45 o   62.754   8.4931   29.405   6.9481  ?    24.377   9.9921   34.113   9.6681   56.375   13.410   69.133   10.426 -12.75760 16.98612     ? 
1 1 1    5   17   46 o   88.236   6.2105   54.593   7.2700  ?    53.673   9.5726   55.848   11.175   87.647   8.1426   88.825   9.3797 -1.177574 12.42096     ? 
1 1 1    5   17   47 o   68.673   7.0080   33.839   6.4221  ?    34.751   9.6223   33.106   8.6240   69.294   10.353   68.052   9.4480 1.241341 14.01593     ? 
1 1 1    5   17   48 f   88.711   5.9554   55.720   7.0844  ?    55.922   9.9198   55.509   10.121   88.934   8.3159   88.487   8.5272 0.4465332 11.91085     ? 
1 1 1    5   17   49 o   48.666   8.2390   18.623   5.3256  ?    22.128   7.8347   15.613   7.2611   53.165   11.333   44.167   11.962 8.997345 16.47791     ? 
1 1 1    5   17   50 o   69.186   6.7809   35.836   6.2162  ?    30.520   8.8908   40.920   8.6947   63.501   10.438   74.871   8.6579 -11.37016 13.56172     ? 
1 1 1    5   17   51 o   22.503   7.1247  -1.1803   4.4539  ?    0.4441   6.3610  -2.7429   6.2385   23.888   10.448   21.117   9.6894 2.771059 14.24940     ? 
1 1 1    5   17   52 o   47.422   8.3191   20.939   5.9102  ?    10.183   9.4211   27.919   7.5895   34.786   13.714   60.057   9.4216 -25.27072 16.63820     ? 
1 1 1    5   18    0 o  1019.90   15.333  6947.66  196.786   90.000  7206.27  346.288  6824.31  239.154  1032.89   25.029  1006.91   17.720 0.000000 0.000000  1.00 
1 1 1    5   18    1 o  344.560   6.1209  800.210   26.575  228.500  805.990   32.495  788.539   46.178  346.524   6.9914  342.596   10.049 3.927246 12.24184  0.95 
1 1 1    5   18    2 o  656.538   8.4185  2880.16   72.515  272.300  2814.99   92.829  2982.20  116.153  647.226   10.693  665.851   13.006 -18.62476 16.83702  0.98 
1 1 1    5   18    3 o  257.127   7.4806  462.194   19.058  215.600  471.377   20.942  417.943   45.972  265.035   5.8910  249.220   13.753 15.81487 14.96114  0.83 
1 1 1    5   18    4 o  515.557   9.0579  1818.88   46.685  148.600  1834.82   51.263  1741.40  113.008  522.806   7.3104  508.308   16.575 14.49792 18.11572  0.94 
1 1 1    5   18    5 o  552.572   7.3106  2055.40   51.051  276.200  2062.68   62.547  2040.87   88.360  554.224   8.4139  550.920   11.958 3.303772 14.62117  0.98 
1 1 1    5   18    6 o  406.594   6.5337  1132.16   33.382  256.100  1175.93   41.065  1046.87   57.319  418.529   7.3151  394.658   10.828 23.87134 13.06748  0.87 
1 1 1    5   18    7 o  197.824   5.9021  264.679   15.285   86.600  271.894   19.735  253.862   24.165  201.247   7.3111  194.400   9.2675 6.847977 11.80422  0.86 
1 1 1    5   18    8 o  275.978   5.4584  511.399   20.205  264.300  513.894   28.504  508.879   28.644  276.656   7.6813  275.300   7.7572 1.356476 10.91676  0.77 
1 1 1    5   18    9 o  361.227   5.4576  878.282   26.182  259.700  860.090   39.708  892.275   34.824  357.878   8.2721  364.575   7.1215 -6.697418 10.91528  0.84 
1 1 1    5   18   10 o  147.428   4.8885  145.508   9.6033   61.600  142.595   12.807  149.250   14.515  145.754   6.5511  149.102   7.2577 -3.348511 9.777068  0.87 
1 1 1    5   18   11 o  393.709   5.6159  1044.53   29.359  194.400  1068.50   39.112  1013.59   44.436  398.940   7.3094  388.478   8.5279 10.46173 11.23177  0.98 
1 1 1    5   18   12 o  191.279   58.095   81.011  265.496  125.700   21.995  419.892  120.322  342.697  192.633   84.553  189.924   79.692 2.709549 116.1892  0.73 
1 1 1    5   18   13 o  368.178   8.1028  856.884   34.442  165.400  1021.05   72.328  808.741   39.168  389.366   13.849  346.991   8.4157 42.37512 16.20565  0.92 
1 1 1    5   18   14 o  572.806   7.0236  2205.15   53.954   22.900  2258.13   76.989  2154.01   75.634  579.570   9.9038  566.042   9.9620 13.52789 14.04725  0.98 
1 1 1    5   18   15 o  509.778   6.2345  1745.81   42.172   28.800  1742.36   55.687  1750.44   64.576  509.264   8.1524  510.293   9.4347 -1.029022 12.46898  0.85 
1 1 1    5   18   16 o  284.077   5.9375  546.350   21.301  142.200  554.794   26.161  529.740   36.693  287.448   6.7854  280.705   9.7455 6.743134 11.87506  0.94 
1 1 1    5   18   17 o  290.998   4.8625  568.611   18.979   78.500  571.629   26.889  565.614   26.792  291.767   6.8708  290.228   6.8823 1.539673 9.724932  0.21 
1 1 1    5   18   18 o  155.685   4.7157  162.784   9.8467  342.300  160.866   13.928  164.700   13.923  154.767   6.7093  156.603   6.6283 -1.836166 9.431314  0.32 
1 1 1    5   18   19 o  275.457   5.2102  508.235   19.055  319.700  520.581   29.255  499.138   25.112  278.320   7.8367  272.594   6.8682 5.726685 10.42046  0.86 
1 1 1    5   18   20 o  409.517   5.7419  1129.86   31.243  337.900  1147.31   41.616  1107.31   47.297  413.216   7.5086  405.818   8.6891 7.398529 11.48387  0.89 
1 1 1    5   18   21 o  456.166   5.9871  1402.53   36.250  259.300  1421.74   48.103  1377.29   55.145  459.885   7.7983  452.447   9.0868 7.438782 11.97427  0.97 
1 1 1    5   18   22 o  410.628   6.1328  1134.45   33.776  249.400  1116.75   47.525  1152.51   48.010  407.388   8.6975  413.867   8.6486 -6.478851 12.26557  0.94 
1 1 1    5   18   23 o  147.982   4.7999  147.184   9.5260  204.900  144.607   13.468  149.765   13.476  146.682   6.8452  149.281   6.7304 -2.598602 9.599719  0.62 
1 1 1    5   18   24 o  217.583   4.7345  318.288   13.816  ?   312.199   19.511  324.410   19.566  215.492   6.7503  219.675   6.6404 -4.182632 9.469005     ? 
1 1 1    5   18   25 o  148.454   5.0723  148.025   10.029  ?   146.228   13.374  150.335   15.160  147.452   6.7620  149.455   7.5623 -2.003403 10.14466     ? 
1 1 1    5   18   26 o  164.291   5.1044  181.793   11.178  ?   182.896   15.020  180.423   16.735  164.883   6.7916  163.698   7.6219 1.185196 10.20872     ? 
1 1 1    5   18   27 o  227.193   4.7924  347.392   14.602  ?   340.803   20.633  354.003   20.668  225.028   6.8362  229.358   6.7183 -4.330322 9.584785     ? 
1 1 1    5   18   28 o  363.765   6.3264  892.276   29.103  ?   898.771   50.456  889.038   35.626  364.319   10.325  363.211   7.3129 1.107544 12.65271     ? 
1 1 1    5   18   29 o  117.623   4.9805   93.354   7.8473  ?    88.811   11.174   97.776   11.023  114.778   7.2582  120.468   6.8220 -5.689888 9.960941     ? 
1 1 1    5   18   30 o   88.932   6.7184   51.779   7.5520  ?    48.484   9.1228   58.954   13.462   84.717   8.0285   93.147   10.775 -8.430763 13.43681     ? 
1 1 1    5   18   31 o  363.591   5.5993  889.420   27.062  ?   864.366   35.730  923.131   41.446  357.775   7.4456  369.406   8.3648 -11.63071 11.19852     ? 
1 1 1    5   18   32 o  480.228   6.1981  1569.23   39.463  ?   1521.75   60.051  1605.31   52.355  473.390   9.4575  487.065   8.0140 -13.67416 12.39629     ? 
1 1 1    5   18   33 o   68.172   6.4961   31.672   5.8296  ?    31.129   9.1224   32.046   7.5791   67.588   10.063   68.757   8.2181 -1.169655 12.99223     ? 
1 1 1    5   18   34 o   37.590   7.6635   9.6310   4.4933  ?    15.143   6.1433   3.2896   6.5891   46.212   10.185   28.967   11.453 17.24513 15.32702     ? 
1 1 1    5   18   35 o   23.777   6.8802   1.1016   3.6023  ?   -1.5998   5.4113   3.2515   4.8275   21.533   9.5189   26.022   9.9367 -4.489244 13.76042     ? 
1 1 1    5   18   36 f  154.455   4.8696  161.964   10.075  ?   152.975   14.290  170.847   14.205  150.136   7.0962  158.773   6.6704 -8.636963 9.739109     ? 
1 1 1    5   18   37 o  241.652   4.8856  396.604   15.827  ?   381.983   22.377  411.242   22.390  237.139   7.0350  246.164   6.7812 -9.025314 9.771183     ? 
1 1 1    5   18   38 o   78.173   5.7125   41.749   5.9810  ?    44.886   8.5655   38.764   8.3552   81.073   7.8768   75.272   8.2756 5.801323 11.42492     ? 
1 1 1    5   18   39 o   97.450   5.4613   64.846   7.1238  ?    70.276   10.162   59.598   9.9896  101.520   7.4626   93.380   7.9757 8.139740 10.92257     ? 
1 1 1    5   18   40 o   26.238   7.4430   2.2223   4.0716  ?    0.0994   5.8087   4.2729   5.7088   23.867   10.209   28.609   10.834 -4.742086 14.88610     ? 
1 1 1    5   18   41 o  152.458   5.7345  160.693   11.690  ?   150.598   16.814  170.137   16.264  147.610   8.4924  157.306   7.7082 -9.695755 11.46896     ? 
1 1 1    5   18   42 f  101.687   5.7669   70.864   7.8195  ?    76.535   11.860   66.504   10.400  105.164   8.4080   98.210   7.8950 6.954224 11.53370     ? 
1 1 1    5   18   43 o   53.272   8.3181   20.711   5.7469  ?    17.548   7.5356   25.107   8.8846   48.439   11.724   58.105   11.803 -9.666580 16.63623     ? 
1 1 1    5   18   44 o  184.525   5.3911  235.740   13.195  ?   239.620   20.277  232.890   17.378  185.397   8.1539  183.654   7.0547 1.742599 10.78217     ? 
1 1 1    5   18   45 o   57.076   8.5345   25.237   6.2670  ?    28.530   7.9932   19.984   10.096   63.524   9.3812   50.629   14.260 12.89495 17.06902     ? 
1 1 1    5   18   46 o   74.767   6.6575   38.730   6.5528  ?    30.248   8.5356   50.906   10.226   64.901   9.8051   84.633   9.0083 -19.73151 13.31501     ? 
1 1 1    5   18   47 o   67.251   7.5480   34.761   6.3058  ?    24.694   9.3967   43.008   8.5053   56.373   12.729   78.129   8.1162 -21.75565 15.09595     ? 
1 1 1    5   18   48 o   50.717   8.1858   20.222   5.4403  ?    21.024   7.9144   19.504   7.4905   51.613   11.702   49.821   11.449 1.792633 16.37150     ? 
1 1 1    5   18   49 o   45.135   8.0685   15.964   5.2146  ?    24.360   7.6291   8.6028   7.1438   56.243   10.499   34.027   12.255 22.21666 16.13709     ? 
1 1 1    5   18   50 o   38.136   8.7757   11.973   5.1482  ?    11.636   7.4578   12.280   7.1154   37.651   12.577   38.621   12.242 -0.9696617 17.55139     ? 
1 1 1    5   18   51 o   35.990   8.6918   11.043   5.0346  ?    11.027   7.3535   11.058   6.9073   35.925   12.478   36.054   12.104 -0.1283722 17.38359     ? 
1 1 1    5   19    0 o  346.133   7.0836  806.307   32.818  270.000  807.104   45.982  805.481   46.854  346.319   9.9174  345.946   10.117 -0.000000 0.000000  0.97 
1 1 1    5   19    1 f  437.228   6.7216  1306.56   37.013   59.900  1352.21   45.580  1218.16   63.422  448.778   7.5721  425.678   11.108 23.10004 13.44329  0.95 
1 1 1    5   19    2 o  357.199   6.4488  852.748   30.369  211.700  880.168   47.897  834.314   39.272  361.928   9.8664  352.471   8.3068 9.456055 12.89762  0.91 
1 1 1    5   19    3 o  191.264   5.9176  247.661   14.801  216.800  255.149   19.090  236.375   23.437  194.949   7.3006  187.579   9.3152 7.370865 11.83513  0.93 
1 1 1    5   19    4 o  428.418   6.5880  1244.12   35.625  148.800  1266.64   43.760  1199.85   61.345  434.348   7.5113  422.488   10.825 11.86029 13.17602  0.98 
1 1 1    5   19    5 o  487.044   6.9183  1605.19   42.547   96.300  1628.09   52.229  1560.02   73.357  492.405   7.9080  481.683   11.354 10.72165 13.83669  0.97 
1 1 1    5   19    6 o  427.871   6.6084  1240.89   35.611   59.900  1262.55   43.643  1197.73   61.600  433.642   7.5034  422.100   10.880 11.54178 13.21677  0.94 
1 1 1    5   19    7 o  351.439   5.2352  834.469   23.837   38.500  850.074   30.196  808.661   38.832  355.880   6.3259  346.998   8.3433 8.882050 10.47033  0.81 
1 1 1    5   19    8 o  598.568   6.7252  2390.91   53.380   70.700  2513.35   82.782  2303.77   69.838  611.523   10.093  585.612   8.8912 25.91089 13.45036  0.97 
1 1 1    5   19    9 o  621.824   6.8699  2600.05   56.700  238.000  2588.21   86.566  2608.95   75.038  620.488   10.401  623.159   8.9775 -2.670837 13.73980  0.99 
1 1 1    5   19   10 o  373.700   5.5211  936.049   27.392  168.300  950.897   41.987  925.048   36.142  376.238   8.3201  371.162   7.2598 5.076416 11.04218  0.93 
1 1 1    5   19   11 o  250.468   5.0980  420.636   16.952   53.300  425.777   25.962  416.815   22.383  251.777   7.6878  249.159   6.6975 2.618881 10.19602  0.84 
1 1 1    5   19   12 o  310.993   5.8639  628.038   23.157  175.000  716.565   40.924  586.343   28.085  326.498   9.3448  295.489   7.0862 31.00931 11.72773  0.94 
1 1 1    5   19   13 o  367.170   5.5422  907.996   26.975  208.700  889.125   41.206  922.149   35.685  363.776   8.4450  370.564   7.1795 -6.788818 11.08438  0.80 
1 1 1    5   19   14 o  579.824   6.6207  2258.31   50.961  358.300  2270.95   77.951  2248.88   67.346  581.145   10.000  578.503   8.6793 2.642395 13.24148  0.96 
1 1 1    5   19   15 o  360.815   5.5388  877.430   26.499  144.000  893.804   35.108  855.754   40.395  364.791   7.1753  356.838   8.4397 7.952911 11.07763  0.93 
1 1 1    5   19   16 o  552.353   6.4760  2055.65   47.522  330.000  2080.61   63.218  2023.22   72.060  556.327   8.4720  548.379   9.7969 7.947632 12.95204  0.97 
1 1 1    5   19   17 o   59.318   6.4075   23.690   5.0757  275.500   23.969   6.8862   23.358   7.5106   59.709   8.5983   58.927   9.5023 0.7820511 12.81503  0.50 
1 1 1    5   19   18 o  288.343   4.8652  558.515   18.816  141.500  554.131   26.595  562.909   26.625  287.209   6.9036  289.478   6.8573 -2.269196 9.730434  0.62 
1 1 1    5   19   19 o  282.056   5.2800  534.070   19.780  282.200  539.542   30.227  529.972   26.159  283.275   7.9555  280.837   6.9444 2.438019 10.56003  0.94 
1 1 1    5   19   20 o  549.492   6.4760  2035.39   47.276  294.600  2054.29   62.844  2010.75   71.756  552.580   8.4790  546.404   9.7908 6.175964 12.95196  0.96 
1 1 1    5   19   21 o  305.615   5.9413  623.022   23.144  154.900  611.404   28.458  645.713   39.772  301.593   7.0349  309.638   9.5763 -8.045013 11.88254  0.94 
1 1 1    5   19   22 o  356.485   5.4989  855.698   26.055  ?   860.078   34.645  849.996   39.530  357.615   7.2228  355.355   8.2936 2.259979 10.99781     ? 
1 1 1    5   19   23 o  256.590   5.1759  443.925   17.652  ?   450.185   23.527  435.862   26.700  258.724   6.7795  254.457   7.8230 4.267639 10.35189     ? 
1 1 1    5   19   24 o  365.518   5.5297  897.732   26.870  ?   885.555   35.592  913.872   40.974  362.734   7.3154  368.302   8.2943 -5.567474 11.05944     ? 
1 1 1    5   19   25 o  195.264   5.0656  257.110   13.155  ?   260.269   17.564  253.072   19.855  196.682   6.6578  193.846   7.6363 2.836609 10.13114     ? 
1 1 1    5   19   26 o  253.549   4.8117  432.851   16.364  ?   431.908   23.165  433.789   23.118  253.271   6.8190  253.826   6.7904 -0.5549927 9.623352     ? 
1 1 1    5   19   27 o   68.427   5.9695   31.330   5.4531  ?    34.807   8.2055   28.580   7.2978   71.792   8.5212   65.063   8.3624 6.729202 11.93907     ? 
1 1 1    5   19   28 o  165.436   5.2394  187.350   11.391  ?   168.652   17.441  201.258   15.042  158.020   8.2286  172.852   6.4879 -14.83138 10.47871     ? 
1 1 1    5   19   29 o  153.562   4.8778  159.247   10.033  ?   150.679   14.257  167.654   14.122  149.437   7.1127  157.687   6.6770 -8.249649 9.755601     ? 
1 1 1    5   19   30 o  117.257   6.3426   94.014   9.2871  ?    95.560   11.297   90.792   16.312  118.984   7.0785  115.529   10.527 3.455620 12.68523     ? 
1 1 1    5   19   31 o   99.028   5.2757   66.404   6.9975  ?    63.441   10.003   69.243   9.7923   96.835   7.7013  101.221   7.2126 -4.385765 10.55138     ? 
1 1 1    5   19   32 o   75.367   8.5359   47.581   7.0635  ?    23.287   12.297   59.543   8.6289   56.871   15.636   93.862   6.8539 -36.99183 17.07185     ? 
1 1 1    5   19   33 o  156.453   4.8910  166.005   10.236  ?   152.571   14.515  179.294   14.437  150.081   7.2105  162.824   6.6103 -12.74237 9.782043     ? 
1 1 1    5   19   34 o  213.525   5.1827  306.375   14.737  ?   286.325   19.486  333.170   22.527  205.525   7.0686  221.524   7.5814 -15.99957 10.36544     ? 
1 1 1    5   19   35 o  142.727   4.9066  138.276   9.3905  ?   135.320   13.333  141.186   13.228  141.188   7.0403  144.266   6.8363 -3.077881 9.813260     ? 
1 1 1    5   19   36 o  228.364   4.8849  354.114   14.962  ?   353.218   21.206  355.001   21.115  228.067   6.9321  228.662   6.8844 -0.5944672 9.769801     ? 
1 1 1    5   19   37 o  196.795   4.8979  263.528   12.928  ?   264.436   18.349  262.633   18.218  197.126   6.9399  196.464   6.9135 0.6622314 9.795889     ? 
1 1 1    5   19   38 o   74.328   5.8615   37.803   5.8432  ?    37.411   8.1950   38.209   8.3337   73.940   8.2631   74.716   8.3157 -0.7752457 11.72307     ? 
1 1 1    5   19   39 o  105.045   5.6598   76.248   7.9052  ?    82.252   10.799   69.316   11.604  109.719   7.3380  100.371   8.6190 9.347855 11.31959     ? 
1 1 1    5   19   40 o   67.153   6.5034   31.324   5.8401  ?    34.641   8.3871   28.201   8.1367   70.692   8.8455   63.615   9.5360 7.076355 13.00682     ? 
1 1 1    5   19   41 o  232.622   6.0686  372.913   17.915  ?   381.742   30.885  368.436   21.993  233.478   9.8622  231.766   7.0746 1.711639 12.13726     ? 
1 1 1    5   19   42 o   49.925   8.6670   18.431   5.7124  ?    16.293   7.4821   21.418   8.8448   46.603   11.922   53.247   12.584 -6.643364 17.33404     ? 
1 1 1    5   19   43 f   71.532   7.0010   36.006   6.6315  ?    34.451   8.6412   38.234   10.343   69.933   9.2123   73.131   10.545 -3.198318 14.00203     ? 
1 1 1    5   19   44 o   45.700   8.8379   16.041   5.9720  ?    22.659   8.1758   8.4702   8.7441   55.105   11.436   36.295   13.478 18.80965 17.67575     ? 
1 1 1    5   19   45 o   33.182   8.6384   7.2218   5.0486  ?    8.3599   6.3976   5.3431   8.2197   34.265   11.648   32.099   12.760 2.166431 17.27689     ? 
1 1 1    5   19   46 o   84.816   6.7854   51.688   7.7085  ?    49.150   10.961   54.171   10.843   82.577   9.8958   87.055   9.2863 -4.477318 13.57070     ? 
1 1 1    5   19   47 o   45.132   8.1117   16.451   5.1333  ?    10.488   7.5351   21.616   7.0122   36.905   12.641   53.358   10.169 -16.45230 16.22335     ? 
1 1 1    5   19   48 o   48.240   7.7499   18.768   5.4093  ?    7.9857   7.7862   28.827   7.5206   33.644   12.674   62.836   8.9231 -29.19205 15.49975     ? 
1 1 1    5   19   49 o   56.083   8.3357   25.582   6.0681  ?    27.159   8.4364   23.892   8.7347   58.428   11.172   53.738   12.374 4.689861 16.67135     ? 
1 1 1    5   19   50 o   48.378   8.6077   20.031   5.5893  ?    18.768   8.0987   21.180   7.7236   46.423   12.658   50.332   11.668 -3.908829 17.21537     ? 
1 1 1    5   20    0 o  1330.24   19.504 12201.00  328.913  270.000 12696.76  409.078 11294.47  553.180  1371.51   22.251  1288.98   32.041 -0.000000 0.000000  1.00 
1 1 1    5   20    1 o  155.777   5.9622  164.584   12.120  155.400  170.285   15.595  155.889   19.260  159.248   7.3011  152.305   9.4279 6.942291 11.92443  0.90 
1 1 1    5   20    2 o  201.046   5.8737  268.455   15.545  153.500  256.479   19.948  286.977   24.808  195.427   7.6099  206.666   8.9493 -11.23912 11.74741  0.77 
1 1 1    5   20    3 o  409.759   8.2920  1121.67   36.390  209.500  1116.36   40.620  1143.24   81.899  407.725   7.4276  411.793   14.828 -4.068146 16.58401  0.94 
1 1 1    5   20    4 f  325.211   7.7627  707.786   27.022  228.300  705.412   30.167  717.422   60.784  324.128   6.9389  326.295   13.888 -2.166809 15.52541  0.96 
1 1 1    5   20    5 o  148.470   6.7416  133.402   11.102  102.900  123.302   12.366  175.359   25.205  135.514   6.8033  161.426   11.641 -25.91248 13.48314  0.34 
1 1 1    5   20    6 o  287.794   5.1995  556.500   19.847   7.4000  557.939   26.204  554.563   30.396  288.262   6.7773  287.328   7.8871 0.9341431 10.39897  0.88 
1 1 1    5   20    7 o  356.307   5.4657  854.094   25.827  272.500  861.877   34.147  843.690   39.480  358.250   7.1064  354.363   8.3063 3.886505 10.93139  0.95 
1 1 1    5   20    8 o  354.031   6.5011  841.171   30.203  235.400  848.575   48.062  836.339   38.826  355.237   10.087  352.826   8.2043 2.411285 13.00221  0.91 
1 1 1    5   20    9 f  293.533   4.8648  578.571   19.152  297.300  572.784   27.106  584.341   27.065  292.065   6.9193  295.001   6.8402 -2.935822 9.729547  0.91 
1 1 1    5   20   10 f  500.119   6.9826  1666.05   44.054   25.800  1727.58   77.328  1636.48   53.603  506.683   11.378  493.555   8.0971 13.12808 13.96522  0.51 
1 1 1    5   20   11 o  348.447   6.4938  817.735   29.682  130.000  808.759   47.049  823.669   38.255  346.768   10.116  350.126   8.1459 -3.358276 12.98766  0.97 
1 1 1    5   20   12 o  537.434   7.2497  1949.74   49.251   2.1000  1924.73   85.064  1962.35   60.406  534.532   11.865  540.336   8.3347 -5.804871 14.49946  0.97 
1 1 1    5   20   13 o  439.013   6.2249  1295.94   36.655  291.700  1286.67   51.802  1305.23   51.873  437.438   8.8289  440.588   8.7777 -3.150024 12.44980  0.91 
1 1 1    5   20   14 o  485.099   6.5165  1582.37   42.396   5.7000  1552.89   59.512  1612.74   60.411  480.510   9.2338  489.687   9.1976 -9.177643 13.03298  0.94 
1 1 1    5   20   15 o  193.063   5.4068  250.212   13.992  156.900  238.616   19.461  262.624   20.133  188.434   7.6997  197.692   7.5926 -9.257935 10.81350  0.39 
1 1 1    5   20   16 o  426.120   8.7600  1224.29   49.572  351.800  1220.38   65.605  1229.49   75.679  425.501   11.495  426.739   13.222 -1.237671 17.52009  0.94 
1 1 1    5   20   17 o  215.380   4.7045  311.721   13.589  324.800  306.061   19.215  317.384   19.221  213.421   6.7123  217.340   6.5935 -3.919525 9.409041  0.91 
1 1 1    5   20   18 o  148.048   5.4492  147.659   10.799  298.900  138.588   15.396  156.446   15.152  143.548   7.9960  152.547   7.4053 -8.999008 10.89839  0.87 
1 1 1    5   20   19 o  342.971   5.0498  790.805   23.230  ?   792.110   32.906  789.509   32.800  343.252   7.1471  342.689   7.1358 0.5628357 10.09958     ? 
1 1 1    5   20   20 o  338.314   5.8199  770.460   26.408  ?   781.176   37.467  759.880   37.228  340.656   8.1999  335.971   8.2612 4.685089 11.63985     ? 
1 1 1    5   20   21 o  194.376   4.7487  254.112   12.380  ?   251.940   17.572  256.253   17.443  193.547   6.7688  195.205   6.6621 -1.657974 9.497413     ? 
1 1 1    5   20   22 o  446.776   5.4947  1344.05   32.927  ?   1347.87   46.643  1340.25   46.490  447.409   7.7725  446.143   7.7689 1.265747 10.98943     ? 
1 1 1    5   20   23 o  584.780   6.6807  2303.04   51.892  ?   2271.87   68.551  2344.86   79.414  580.403   8.8056  589.157   10.049 -8.754272 13.36146     ? 
1 1 1    5   20   24 o   88.746   5.5198   52.955   6.5530  ?    51.384   8.8967   54.817   9.6886   87.323   7.5959   90.169   8.0109 -2.846077 11.03958     ? 
1 1 1    5   20   25 o  146.928   4.7999  145.522   9.4497  ?   138.315   13.385  152.683   13.343  143.281   6.9648  150.574   6.6066 -7.292892 9.599717     ? 
1 1 1    5   20   26 o  183.464   5.1256  227.584   12.499  ?   221.894   18.865  232.035   16.686  181.344   7.7559  185.584   6.7033 -4.240295 10.25124     ? 
1 1 1    5   20   27 o  322.143   5.4560  699.760   23.303  ?   707.666   35.861  693.981   30.659  323.553   8.2632  320.734   7.1268 2.819214 10.91201     ? 
1 1 1    5   20   28 o  192.742   5.1640  250.887   13.185  ?   250.249   20.286  251.354   17.350  192.429   7.8596  193.055   6.7003 -0.6260986 10.32795     ? 
1 1 1    5   20   29 o  117.245   5.4414   93.006   8.4610  ?    93.326   11.173   92.577   12.955  117.554   7.0863  116.935   8.2596 0.6189117 10.88289     ? 
1 1 1    5   20   30 o  119.797   5.9841   95.346   9.1985  ?    90.818   11.332  104.093   15.749  115.885   7.2906  123.710   9.4913 -7.824623 11.96822     ? 
1 1 1    5   20   31 o  210.205   6.4466  308.783   17.415  ?   268.661   27.935  334.288   22.272  198.236   10.506  222.173   7.4739 -23.93694 12.89324     ? 
1 1 1    5   20   32 o   69.261   7.3111   34.615   6.3359  ?    25.117   9.3564   42.659   8.6106   59.296   12.172   79.226   8.1028 -19.93000 14.62225     ? 
1 1 1    5   20   33 o   91.733   6.2170   55.863   7.4554  ?    50.972   9.3798   64.255   12.286   86.548   8.0800   96.917   9.4509 -10.36833 12.43407     ? 
1 1 1    5   20   34 o  138.611   5.2287  129.300   9.6689  ?   114.043   12.971  148.378   14.505  129.485   7.4687  147.738   7.3197 -18.25272 10.45747     ? 
1 1 1    5   20   35 o  105.493   5.2718   76.252   7.3660  ?    62.242   10.366   90.539   10.469   95.501   8.0928  115.484   6.7583 -19.98352 10.54362     ? 
1 1 1    5   20   36 o   69.690   6.1205   33.326   5.7199  ?    33.745   8.1934   32.929   7.9887   70.106   8.7134   69.274   8.5977 0.8313828 12.24103     ? 
1 1 1    5   20   37 o   58.199   7.0153   24.087   5.2636  ?    19.636   7.5879   28.216   7.3077   52.222   11.171   64.175   8.4897 -11.95263 14.03068     ? 
1 1 1    5   20   38 o  169.029   5.2101  194.356   11.743  ?   186.163   15.649  204.914   17.765  165.107   7.0664  172.952   7.6580 -7.844681 10.42010     ? 
1 1 1    5   20   39 o   68.165   6.6467   32.246   6.0597  ?    29.068   8.3213   35.834   8.8419   64.544   9.6120   71.785   9.1830 -7.241783 13.29350     ? 
1 1 1    5   20   40 o  169.283   5.0281  196.837   11.408  ?   191.546   16.293  201.924   15.979  166.959   7.2758  171.607   6.9419 -4.648163 10.05617     ? 
1 1 1    5   20   41 o   39.933   7.2817   4.7025   5.0928  ?    26.975   8.8416  -6.3560   6.2301   60.451   11.321   19.415   9.1617 41.03588 14.56341     ? 
1 1 1    5   20   42 o   49.661   8.6286   19.080   5.7356  ?    21.901   7.5467   15.223   8.8253   54.545   10.697   44.778   13.542 9.766617 17.25725     ? 
1 1 1    5   20   43 o   35.848   8.3288   8.5169   5.2662  ?    0.6040   7.9604   14.675   7.0225   27.571   11.875   44.126   11.682 -16.55504 16.65765     ? 
1 1 1    5   20   44 o   99.261   6.1556   69.493   8.1305  ?    67.645   10.785   71.927   12.375   98.032   8.2020  100.489   9.1812 -2.457245 12.31124     ? 
1 1 1    5   20   45 o   98.135   7.9916   72.251   10.023  ?    48.942   14.115   95.959   14.236   80.313   13.103  115.958   9.1528 -35.64517 15.98314     ? 
1 1 1    5   20   46 o   32.672   8.3925   7.0871   5.1402  ?    1.4161   7.8621   11.321   6.7930   27.329   11.786   38.014   11.951 -10.68460 16.78508     ? 
1 1 1    5   20   47 o   25.138   7.4371   0.1872   4.5794  ?    6.0521   6.5300  -5.4886   6.4238   30.436   11.573   19.840   9.3443 10.59594 14.87412     ? 
1 1 1    5   20   48 o   76.061   6.9481   44.128   6.9921  ?    49.301   9.6286   38.358   10.170   81.683   8.7884   70.440   10.764 11.24242 13.89627     ? 
1 1 1    5   20   49 o   37.244   8.7781   11.624   5.1812  ?    14.153   7.5670   9.3929   7.1092   40.444   12.597   34.045   12.229 6.399860 17.55617     ? 
1 1 1    5   21    0 o  285.307   8.3944  550.542   30.361  270.000  547.153   51.738  552.323   37.496  284.315   13.639  286.299   9.7903 -0.000000 0.000000  0.41 
1 1 1    5   21    1 o  644.580   7.0354  2797.52   60.188  252.300  2766.35   91.748  2821.06   79.746  641.299   10.666  647.860   9.1770 -6.560669 14.07077  0.98 
1 1 1    5   21    2 o  455.806   5.9314  1396.76   35.881  240.600  1401.80   47.474  1390.05   54.797  456.828   7.7478  454.785   8.9831 2.042053 11.86274  0.85 
1 1 1    5   21    3 o  548.808   7.2530  2003.42   50.328   64.700  1960.69   61.323  2091.59   88.085  540.187   8.4635  557.429   11.781 -17.24261 14.50610  0.98 
1 1 1    5   21    4 o  291.741   7.5273  573.943   21.942  201.600  574.634   24.045  570.506   53.658  292.568   6.1272  290.915   13.751 1.652435 15.05463  0.80 
1 1 1    5   21    5 o  474.207   6.4919  1527.04   35.743   10.800  1542.70   41.377  1480.99   70.950  479.334   6.4358  469.080   11.277 10.25397 12.98387  0.95 
1 1 1    5   21    6 o  266.678   4.9289  474.737   17.091   36.300  466.102   21.566  489.320   28.025  263.483   6.1022  269.874   7.7422 -6.391174 9.857898  0.87 
1 1 1    5   21    7 o  503.992   6.6335  1708.08   44.839  160.100  1738.13   63.773  1678.71   63.056  508.380   9.3525  499.605   9.4097 8.774597 13.26694  0.98 
1 1 1    5   21    8 o  613.635   6.8368  2532.31   55.696  212.300  2527.22   73.655  2539.10   85.113  613.050   8.9574  614.220   10.331 -1.169983 13.67365  0.97 
1 1 1    5   21    9 o  136.857   5.7696  119.388   9.9899  270.700  145.451   17.986  107.760   12.013  147.061   9.1183  126.652   7.0718 20.40890 11.53917  0.91 
1 1 1    5   21   10 o  485.996   6.1174  1585.40   39.438   23.800  1605.38   60.601  1570.73   51.942  488.561   9.2478  483.432   8.0105 5.129089 12.23478  0.94 
1 1 1    5   21   11 o  356.501   5.0962  853.864   24.369  108.600  848.177   34.460  859.552   34.465  355.312   7.2306  357.691   7.1837 -2.378632 10.19249  0.93 
1 1 1    5   21   12 o  125.939   4.8547  106.574   8.1975  337.200  103.017   11.583  110.143   11.603  123.830   6.9737  128.048   6.7559 -4.217827 9.709476  0.73 
1 1 1    5   21   13 o  493.381   6.1798  1641.23   40.443  318.000  1663.09   53.565  1612.23   61.681  497.330   8.0299  489.431   9.3959 7.899323 12.35969  0.89 
1 1 1    5   21   14 o  143.203   5.1855  137.749   9.8224   57.300  137.231   12.854  138.475   15.227  142.907   6.7062  143.499   7.9111 -0.5911407 10.37100  0.70 
1 1 1    5   21   15 o  240.074   5.0807  387.235   16.222   32.500  386.000   21.568  388.844   24.616  239.669   6.7093  240.479   7.6315 -0.8105011 10.16142  0.83 
1 1 1    5   21   16 o  349.125   5.0750  819.430   23.764  ?   812.885   33.602  825.979   33.614  347.727   7.2045  350.523   7.1495 -2.796051 10.14991     ? 
1 1 1    5   21   17 o  169.860   5.1069  194.402   11.510  ?   191.417   17.542  196.659   15.253  168.677   7.7537  171.043   6.6486 -2.365784 10.21388     ? 
1 1 1    5   21   18 o  264.372   5.1785  470.228   18.172  ?   470.254   27.770  470.208   24.032  264.318   7.8329  264.426   6.7758 -0.1083069 10.35692     ? 
1 1 1    5   21   19 o   99.612   6.4466   67.390   8.4119  ?    69.326   10.880   64.511   13.264  101.465   7.9943   97.758   10.116 3.706566 12.89314     ? 
1 1 1    5   21   20 o  351.382   5.8540  831.936   27.589  ?   835.437   38.927  828.403   39.108  352.132   8.2418  350.632   8.3155 1.499908 11.70792     ? 
1 1 1    5   21   21 o  268.973   5.2103  485.831   18.629  ?   496.735   28.443  477.639   24.654  271.542   7.8092  266.403   6.8996 5.139130 10.42052     ? 
1 1 1    5   21   22 o  232.340   5.4708  363.869   17.047  ?   371.696   24.184  356.141   24.032  234.832   7.6780  229.848   7.7952 4.983963 10.94154     ? 
1 1 1    5   21   23 o  180.550   5.3696  219.820   13.003  ?   219.366   18.434  220.271   18.345  180.361   7.6199  180.739   7.5675 -0.3785095 10.73921     ? 
1 1 1    5   21   24 o   44.594   7.6431   14.518   4.6399  ?    9.1628   6.9938   18.728   6.2012   37.329   12.166   51.859   9.2545 -14.52992 15.28613     ? 
1 1 1    5   21   25 o  352.741   5.5061  839.777   25.805  ?   843.847   39.324  836.699   34.198  353.326   8.2977  352.156   7.2400 1.170044 11.01227     ? 
1 1 1    5   21   26 o   87.493   5.4495   51.697   6.3933  ?    52.429   9.1755   51.006   8.9132   88.090   7.7657   86.895   7.6474 1.194496 10.89901     ? 
1 1 1    5   21   27 o  284.170   5.3438  546.130   20.118  ?   543.113   30.919  548.344   26.493  283.316   8.1364  285.023   6.9299 -1.706940 10.68757     ? 
1 1 1    5   21   28 f  217.697   5.1795  318.561   14.989  ?   307.130   19.764  334.037   22.996  213.224   6.9106  222.169   7.7170 -8.945328 10.35899     ? 
1 1 1    5   21   29 o  185.440   6.0486  234.083   14.020  ?   235.229   17.017  231.662   24.734  186.561   6.8006  184.319   10.005 2.242691 12.09716     ? 
1 1 1    5   21   30 o  110.223   6.0267   82.635   8.9081  ?    84.402   12.583   80.860   12.613  111.422   8.4192  109.023   8.6256 2.399452 12.05341     ? 
1 1 1    5   21   31 o  101.319   7.1972   77.788   8.4807  ?    53.752   15.054   88.962   10.264   88.009   12.753  114.629   6.6760 -26.62043 14.39448     ? 
1 1 1    5   21   32 o  143.190   7.1887  141.810   13.605  ?   135.238   20.812  146.714   17.978  139.945   11.087  146.435   9.1531 -6.489990 14.37744     ? 
1 1 1    5   21   33 o   45.371   9.9773   11.483   6.7879  ?    5.2988   8.2741   24.210   11.870   33.386   12.941   57.357   15.189 -23.97129 19.95454     ? 
1 1 1    5   21   34 o   60.968   7.1641   27.383   5.4234  ?    16.422   7.7935   37.675   7.5520   47.593   12.163   74.343   7.5736 -26.74998 14.32823     ? 
1 1 1    5   21   35 o  152.573   4.9507  158.913   10.094  ?   143.946   14.322  173.681   14.227  145.300   7.3489  159.846   6.6357 -14.54530 9.901460     ? 
1 1 1    5   21   36 o   78.583   6.0121   43.032   6.1829  ?    32.562   8.7746   53.355   8.7134   68.714   9.5206   88.453   7.3443 -19.73920 12.02416     ? 
1 1 1    5   21   37 o   40.221   8.1347   11.560   4.6548  ?    14.264   6.8034   9.1808   6.3824   44.188   11.403   36.254   11.605 7.933029 16.26949     ? 
1 1 1    5   21   38 o   51.898   7.6964   19.649   5.1832  ?    20.060   7.1966   19.205   7.4713   52.575   10.572   51.220   11.188 1.355156 15.39272     ? 
1 1 1    5   21   39 o  129.391   5.2003  115.603   8.9919  ?   105.941   12.840  124.902   12.597  123.896   7.7264  134.886   6.9625 -10.98963 10.40067     ? 
1 1 1    5   21   40 o   59.980   8.3767   25.845   6.2589  ?    28.709   10.938   24.451   7.6317   61.171   13.675   58.789   9.6784 2.382103 16.75337     ? 
1 1 1    5   21   41 o   25.313   7.5330   1.0961   4.3519  ?    2.3088   6.4031   0.0550   5.9329   26.874   11.050   23.752   10.241 3.122145 15.06596     ? 
1 1 1    5   21   42 o   78.387   7.3769   44.284   7.4387  ?    44.738   9.3471   43.500   12.285   79.711   8.7424   77.063   11.885 2.648376 14.75386     ? 
1 1 1    5   21   43 o   92.609   7.2964   62.430   8.9771  ?    65.952   12.156   58.206   13.313   96.054   9.4356   89.164   11.132 6.890388 14.59276     ? 
1 1 1    5   21   44 o   72.576   7.9534   39.893   7.2478  ?    42.640   9.3362   35.728   11.498   77.339   9.0001   67.812   13.116 9.527145 15.90678     ? 
1 1 1    5   21   45 o  122.711   6.8382  109.963   11.185  ?   102.981   14.853  119.107   16.999  118.623   9.3350  126.799   9.9950 -8.176041 13.67631     ? 
1 1 1    5   21   46 o   33.601   8.0822   7.9394   5.0855  ?   -0.9290   8.0915   13.730   6.5382   25.643   11.469   41.558   11.391 -15.91459 16.16435     ? 
1 1 1    5   21   47 o   40.424   8.8649   13.683   5.4498  ?    10.230   7.8901   16.834   7.5364   35.821   12.881   45.027   12.183 -9.205940 17.72975     ? 
1 1 1    5   21   48 o   46.331   8.7233   18.468   5.5390  ?    16.863   7.9805   19.960   7.6939   43.951   12.775   48.710   11.882 -4.758808 17.44652     ? 
1 1 1    5   22    0 o  377.374   7.2937  959.159   36.847  270.000  974.992   51.824  942.974   52.399  380.552   10.169  374.195   10.458 -0.000000 0.000000  0.93 
1 1 1    5   22    1 o  165.207   5.0754  183.831   11.098  184.300  186.376   14.615  180.364   17.057  166.585   6.5408  163.828   7.7625 2.756989 10.15077  0.61 
1 1 1    5   22    2 o  268.831   5.5884  485.547   20.092  328.800  537.136   28.831  436.838   28.015  282.731   7.6026  254.932   8.1929 27.79933 11.17687  0.87 
1 1 1    5   22    3 o  145.988   6.0314  146.976   10.924   91.500  153.624   13.316  133.292   19.104  151.240   6.5641  140.736   10.120 10.50369 12.06278  0.46 
1 1 1    5   22    4 o  543.940   6.4314  1991.96   46.446  297.000  2005.15   61.570  1974.54   70.750  546.144   8.4051  541.737   9.7368 4.406799 12.86274  0.91 
1 1 1    5   22    5 o  136.687   5.9279  131.757   9.7159  325.500  140.580   11.637  111.452   17.653  144.692   5.9962  128.681   10.228 16.01114 11.85587  0.26 
1 1 1    5   22    6 o  449.324   6.4824  1361.54   35.346  308.000  1366.31   41.905  1349.76   65.802  450.980   6.9277  447.668   10.959 3.311646 12.96474  0.94 
1 1 1    5   22    7 o  115.090   5.3937   87.026   8.2187  109.200   70.851   10.802  109.266   12.666  102.667   7.8440  127.512   7.4055 -24.84565 10.78747  0.27 
1 1 1    5   22    8 o  168.562   5.4450  191.007   12.310   93.800  188.415   17.383  193.615   17.435  167.413   7.7412  169.711   7.6592 -2.298752 10.88993  0.81 
1 1 1    5   22    9 o  144.765   5.3358  140.890   10.360  220.200  139.940   14.672  141.835   14.631  144.277   7.5818  145.254   7.5099 -0.9768372 10.67156  0.30 
1 1 1    5   22   10 o  138.869   5.0818  129.298   9.3676  262.000  131.868   14.381  127.403   12.346  140.044   7.6558  137.695   6.6849 2.349503 10.16362  0.14 
1 1 1    5   22   11 o  252.528   5.1683  429.013   17.303  323.200  430.841   22.828  426.546   26.526  253.207   6.7217  251.849   7.8526 1.357498 10.33656  0.86 
1 1 1    5   22   12 o  250.906   5.1723  424.522   17.196  241.500  431.914   22.734  414.639   26.289  253.516   6.6857  248.295   7.8937 5.221832 10.34451  0.37 
1 1 1    5   22   13 o  134.759   5.2068  122.079   9.2937  ?   121.882   12.212  122.350   14.327  134.658   6.7612  134.860   7.9202 -0.2019196 10.41360     ? 
1 1 1    5   22   14 o   60.788   6.0781   24.907   4.9487  ?    23.415   7.0053   26.393   6.9918   58.962   8.8580   62.614   8.3252 -3.652008 12.15614     ? 
1 1 1    5   22   15 o  112.827   4.8821   85.680   7.3752  ?    92.073   10.475   79.396   10.385  117.014   6.6743  108.640   7.1270 8.374352 9.764240     ? 
1 1 1    5   22   16 o  316.570   4.9486  674.182   21.012  ?   679.080   29.788  669.330   29.644  317.716   6.9901  315.424   7.0067 2.291351 9.897254     ? 
1 1 1    5   22   17 o  261.084   5.2259  460.040   18.097  ?   450.398   27.580  467.330   23.980  258.600   7.9515  263.568   6.7833 -4.968262 10.45174     ? 
1 1 1    5   22   18 o  201.789   4.6950  273.943   12.707  ?   273.328   17.966  274.558   17.976  201.562   6.6455  202.016   6.6340 -0.4543915 9.390023     ? 
1 1 1    5   22   19 o  285.843   5.5947  550.619   21.449  ?   544.458   30.177  556.910   30.493  284.227   7.9157  287.460   7.9085 -3.233032 11.18945     ? 
1 1 1    5   22   20 o  136.883   5.0970  126.128   9.2912  ?   125.237   12.400  127.268   14.030  136.369   6.7791  137.397   7.6132 -1.027328 10.19399     ? 
1 1 1    5   22   21 o  360.660   5.5197  874.658   26.479  ?   856.406   35.083  898.819   40.364  356.424   7.3385  364.896   8.2471 -8.471436 11.03943     ? 
1 1 1    5   22   22 o  171.795   4.7047  198.866   10.839  ?   195.245   15.353  202.464   15.305  170.227   6.7243  173.362   6.5819 -3.134995 9.409427     ? 
1 1 1    5   22   23 o  240.532   5.1531  391.167   16.465  ?   384.796   24.971  396.067   21.900  238.689   7.7999  242.376   6.7364 -3.687561 10.30616     ? 
1 1 1    5   22   24 o  253.605   5.1466  431.670   17.368  ?   453.275   26.535  415.477   22.972  259.041   7.6369  248.169   6.9012 10.87199 10.29319     ? 
1 1 1    5   22   25 f  133.226   5.5107  119.746   9.8285  ?   130.656   14.233  109.803   13.588  139.036   7.6324  127.416   7.9509 11.61981 11.02133     ? 
1 1 1    5   22   26 o   54.664   6.8284   21.225   4.7652  ?    14.655   6.7821   27.631   6.6968   45.434   11.200   63.894   7.8142 -18.45975 13.65683     ? 
1 1 1    5   22   27 o  146.691   5.6545  145.866   11.123  ?   143.465   15.820  148.214   15.641  145.475   8.1076  147.906   7.8841 -2.431335 11.30890     ? 
1 1 1    5   22   28 o   99.572   5.6372   66.960   7.4749  ?    64.702   9.9223   69.924   11.366   97.698   7.5719  101.446   8.3534 -3.748528 11.27442     ? 
1 1 1    5   22   29 o  123.006   5.4311  101.565   8.8936  ?    93.717   11.735  112.155   13.632  117.532   7.4441  128.480   7.9103 -10.94760 10.86219     ? 
1 1 1    5   22   30 o   97.161   6.4595   62.404   7.9259  ?    70.826   14.135   58.542   9.5722  101.519   10.381   92.803   7.6900 8.716087 12.91893     ? 
1 1 1    5   22   31 o  203.535   4.8386  281.256   13.205  ?   274.031   18.739  288.383   18.610  200.898   6.9541  206.171   6.7297 -5.273621 9.677225     ? 
1 1 1    5   22   32 o  120.724   5.7629   99.479   9.3313  ?    98.654   13.136  100.319   13.258  120.220   8.1465  121.228   8.1534 -1.008476 11.52574     ? 
1 1 1    5   22   33 o   79.904   6.3872   45.627   6.5629  ?    34.958   9.9705   53.783   8.7177   70.995   10.470   88.814   7.3181 -17.81834 12.77434     ? 
1 1 1    5   22   34 o  147.416   5.7444  155.654   10.804  ?   111.699   16.256  190.432   14.460  127.353   9.5163  167.480   6.4368 -40.12754 11.48881     ? 
1 1 1    5   22   35 o   62.303   7.7080   30.216   5.8958  ?    16.013   8.8769   41.427   7.8866   46.778   13.438   77.829   7.5549 -31.05119 15.41593     ? 
1 1 1    5   22   36 o   87.775   6.2388   54.733   7.1347  ?    45.138   10.789   62.190   9.5112   80.360   10.010   95.190   7.4494 -14.82977 12.47764     ? 
1 1 1    5   22   37 o  129.024   5.8603  115.900   10.053  ?   100.721   14.415  130.273   14.027  120.434   8.9234  137.615   7.5992 -17.18193 11.72067     ? 
1 1 1    5   22   38 o   87.359   5.9261   54.194   6.7204  ?    39.392   9.5681   68.606   9.4414   74.873   9.5275   99.845   7.0500 -24.97227 11.85220     ? 
1 1 1    5   22   39 o   22.498   6.9816  -0.9488   4.0871  ?   -3.1242   6.2094   0.7142   5.4290   21.540   9.8005   23.456   9.9460 -1.916842 13.96328     ? 
1 1 1    5   22   40 o   51.789   8.4625   19.838   5.6750  ?    21.884   8.9846   18.481   7.3200   53.734   12.672   49.845   11.220 3.889229 16.92491     ? 
1 1 1    5   22   41 o   39.513   8.5532   11.776   4.9719  ?    10.619   7.4250   12.716   6.6943   38.007   12.543   41.020   11.632 -3.012569 17.10636     ? 
1 1 1    5   22   42 o  140.879   6.2877  140.847   11.875  ?   134.815   16.586  147.191   17.010  137.709   8.9797  144.049   8.8036 -6.340347 12.57534     ? 
1 1 1    5   22   43 o   43.247   9.2313   14.700   5.8166  ?    15.730   7.8322   13.435   8.6858   44.875   12.532   41.618   13.558 3.256935 18.46253     ? 
1 1 1    5   22   44 o   30.996   8.4145   5.9321   5.0373  ?    8.4652   6.9284   3.0916   7.3367   33.903   12.083   28.090   11.714 5.812889 16.82900     ? 
1 1 1    5   22   45 o   41.193   8.8707   14.306   5.7428  ?    7.6252   9.1439   18.657   7.3798   34.015   13.478   48.370   11.537 -14.35534 17.74141     ? 
1 1 1    5   22   46 o   20.169   6.6902  -4.7664   4.5645  ?   -4.6416   6.6749  -4.8761   6.2558   20.624   9.6535   19.714   9.2652 0.9094696 13.38038     ? 
1 1 1    5   22   47 o   44.673   8.7647   17.271   5.4327  ?    17.670   7.8607   16.906   7.5168   45.052   12.545   44.294   12.244 0.7585907 17.52942     ? 
1 1 1    5   23    0 o  511.044   9.9671  1754.60   64.554   90.000  1789.72  111.362  1736.83   79.222  514.349   16.178  507.739   11.647 -0.000000 0.000000  1.00 
1 1 1    5   23    1 o  258.705   5.5521  450.124   19.254  109.600  470.351   27.351  430.250   27.111  264.480   7.7099  252.930   7.9913 11.55034 11.10416  0.77 
1 1 1    5   23    2 o  131.103   5.1706  114.955   8.9979  266.600  119.513   13.870  111.642   11.824  133.316   7.7564  128.889   6.8393 4.426727 10.34110  0.26 
1 1 1    5   23    3 o  452.560   5.6439  1368.72   33.157   0.6000  1343.57   41.734  1411.76   54.598  447.112   6.9590  458.008   8.8875 -10.89651 11.28786  0.95 
1 1 1    5   23    4 o  198.762   5.8043  266.585   14.506  287.700  268.180   17.698  263.319   25.322  199.776   6.6047  197.749   9.5467 2.027527 11.60865  0.61 
1 1 1    5   23    5 o  453.133   6.3293  1380.81   33.329  142.700  1379.62   38.494  1384.40   66.613  453.148   6.3333  453.118   10.960 0.3036499E-01 12.65855  0.94 
1 1 1    5   23    6 o  289.871   5.7541  569.538   20.153  242.600  575.292   23.865  555.232   37.627  292.637   6.0801  287.105   9.7710 5.531799 11.50827  0.90 
1 1 1    5   23    7 o  500.645   6.6031  1687.88   44.327  ?   1743.34   62.954  1633.35   62.426  508.825   9.2242  492.464   9.4508 16.36157 13.20618     ? 
1 1 1    5   23    8 o  228.409   5.0942  349.611   15.454  ?   342.651   20.382  359.023   23.703  225.782   6.7304  231.037   7.6490 -5.255264 10.18849     ? 
1 1 1    5   23    9 o  269.610   6.1790  490.175   21.947  ?   485.707   34.354  493.256   28.528  268.466   9.5402  270.755   7.8553 -2.288940 12.35807     ? 
1 1 1    5   23   10 o  318.663   5.3634  683.107   22.679  ?   682.205   29.955  684.318   34.714  318.493   7.0120  318.833   8.1175 -0.3404541 10.72671     ? 
1 1 1    5   23   11 o  394.304   5.6818  1049.33   29.712  ?   1064.55   39.348  1029.15   45.321  397.759   7.3753  390.850   8.6450 6.908600 11.36356     ? 
1 1 1    5   23   12 f  132.708   4.7893  118.461   8.5245  ?   119.473   12.022  117.437   12.089  133.281   6.7250  132.135   6.8210 1.146225 9.578675     ? 
1 1 1    5   23   13 o  191.104   5.0204  246.689   12.744  ?   253.125   17.012  238.459   19.237  194.003   6.5377  188.204   7.6207 5.798996 10.04072     ? 
1 1 1    5   23   14 o   25.451   6.9437   2.8286   3.3590  ?    3.1100   4.6876   2.5317   4.8156   25.750   9.8016   25.151   9.8382 0.5991631 13.88748     ? 
1 1 1    5   23   15 o  219.154   4.7056  323.152   13.831  ?   327.541   19.573  318.775   19.548  220.645   6.6136  217.663   6.6956 2.981491 9.411228     ? 
1 1 1    5   23   16 o   98.297   5.5056   65.373   7.1864  ?    63.131   10.857   67.122   9.5870   96.754   8.3664   99.839   7.1591 -3.085533 11.01128     ? 
1 1 1    5   23   17 o  341.863   5.0483  787.384   23.148  ?   777.230   32.687  797.598   32.784  339.645   7.1751  344.082   7.1036 -4.437347 10.09670     ? 
1 1 1    5   23   18 o  544.136   6.4783  2003.16   46.800  ?   2012.67   62.016  1990.59   71.328  545.952   8.4689  542.321   9.8057 3.630981 12.95663     ? 
1 1 1    5   23   19 o   51.935   6.9089   18.317   4.6814  ?    14.476   6.2633   23.179   7.0467   45.317   10.508   58.554   8.9723 -13.23710 13.81774     ? 
1 1 1    5   23   20 o   79.535   5.7921   42.918   6.1394  ?    44.613   8.3289   40.900   9.0852   81.301   7.6378   77.769   8.7097 3.531204 11.58425     ? 
1 1 1    5   23   21 o  465.078   6.0392  1464.80   37.324  ?   1474.10   49.624  1452.69   56.638  467.064   7.9211  463.093   9.1184 3.970490 12.07844     ? 
1 1 1    5   23   22 o  201.138   5.1220  273.643   13.696  ?   269.014   20.700  277.246   18.266  199.529   7.7346  202.746   6.7167 -3.216736 10.24394     ? 
1 1 1    5   23   23 o  182.362   5.5955  220.829   13.099  ?   239.063   22.370  211.313   16.160  187.783   8.8813  176.941   6.8089 10.84100 11.19103     ? 
1 1 1    5   23   24 o   89.767   5.2415   54.497   6.3108  ?    55.052   8.9375   53.946   8.9122   90.225   7.3852   89.309   7.4399 0.9159622 10.48300     ? 
1 1 1    5   23   25 o  217.608   4.7717  319.919   13.922  ?   332.016   19.825  308.148   19.556  221.686   6.6673  213.531   6.8282 8.154694 9.543412     ? 
1 1 1    5   23   26 o   28.399   8.1291   2.2667   4.8329  ?    4.0847   7.0776   0.6784   6.6152   30.608   11.940   26.190   11.035 4.418268 16.25814     ? 
1 1 1    5   23   27 o   93.512   6.0514   59.402   7.5810  ?    63.305   11.013   55.888   10.451   96.431   8.5147   90.593   8.6009 5.838203 12.10271     ? 
1 1 1    5   23   28 o  107.442   5.5928   79.011   7.9278  ?    75.533   12.219   81.540   10.418  105.239   8.6566  109.645   7.0838 -4.406387 11.18558     ? 
1 1 1    5   23   29 o  124.940   5.8110  106.529   9.7186  ?    98.133   13.653  115.152   13.837  119.877   8.4915  130.004   7.9351 -10.12681 11.62199     ? 
1 1 1    5   23   30 o   91.177   5.7152   57.233   6.8805  ?    53.316   10.486   60.195   9.1177   88.257   8.8583   94.097   7.2241 -5.839943 11.43050     ? 
1 1 1    5   23   31 f  194.615   4.8250  257.555   12.595  ?   258.881   17.894  256.252   17.731  195.106   6.8377  194.124   6.8096 0.9822083 9.650051     ? 
1 1 1    5   23   32 o   48.960   8.1696   17.043   5.2948  ?    13.516   7.0901   21.489   7.9614   43.269   11.862   54.651   11.236 -11.38144 16.33927     ? 
1 1 1    5   23   33 o  199.671   4.8662  271.338   13.031  ?   276.519   18.513  266.250   18.346  201.574   6.8474  197.767   6.9161 3.807312 9.732394     ? 
1 1 1    5   23   34 o  122.687   5.2382  103.627   8.5617  ?    90.880   12.189  116.039   12.028  115.025   7.9007  130.348   6.8798 -15.32288 10.47634     ? 
1 1 1    5   23   35 o  116.377   5.2902   93.513   8.2053  ?    82.336   11.674  104.427   11.536  109.284   7.9640  123.470   6.9655 -14.18618 10.58033     ? 
1 1 1    5   23   36 o   83.086   6.2084   47.952   6.7628  ?    35.679   9.2624   61.966   9.8973   71.388   9.6733   94.784   7.7850 -23.39606 12.41689     ? 
1 1 1    5   23   37 o   56.493   7.2641   23.458   5.2908  ?    19.415   7.8097   26.888   7.1930   50.969   11.675   62.016   8.6472 -11.04708 14.52824     ? 
1 1 1    5   23   38 o   19.657   6.2302  -4.3901   3.8093  ?  -11.9261   5.7389   1.5450   5.0930   15.542   7.6656   23.772   9.8234 -8.230022 12.46036     ? 
1 1 1    5   23   39 o   71.099   7.3199   38.997   6.1707  ?    20.670   8.8811   56.102   8.5801   52.079   12.804   90.119   7.0983 -38.03946 14.63978     ? 
1 1 1    5   23   40 o   41.796   8.8505   13.485   5.2630  ?    11.984   8.9373   14.282   6.5118   40.152   13.766   43.439   11.127 -3.287102 17.70090     ? 
1 1 1    5   23   41 o   44.072   8.9266   14.848   5.5224  ?    16.982   8.3638   13.197   7.3531   46.651   12.922   41.494   12.319 5.157440 17.85321     ? 
1 1 1    5   23   42 o   39.603   9.1933   11.961   6.3516  ?    18.095   8.1560   2.5087   10.125   47.883   12.548   31.322   13.440 16.56160 18.38666     ? 
1 1 1    5   23   43 o   45.899   8.9208   17.096   5.6368  ?    16.832   7.5396   17.430   8.4876   45.775   12.097   46.023   13.114 -0.2482185 17.84158     ? 
1 1 1    5   23   44 o   66.248   10.019   36.078   8.4106  ?    31.943   10.566   43.229   13.894   62.144   13.090   70.353   15.170 -8.209091 20.03704     ? 
1 1 1    5   23   45 o   43.280   9.6829   15.955   6.4550  ?    11.629   8.9143   20.724   9.3594   37.678   13.671   48.882   13.716 -11.20395 19.36580     ? 
1 1 1    5   23   46 o   30.515   8.0861   3.8532   5.0925  ?    14.403   7.9076  -3.6224   6.6566   40.174   12.924   20.857   9.7221 19.31683 16.17222     ? 
1 1 1    5   24    0 o  146.448   8.1702  142.609   14.797  ?   135.034   17.803  159.536   26.613  140.753   9.5302  152.142   13.273 -0.000000 0.000000     ? 
1 1 1    5   24    1 o  506.885   5.7563  1729.91   39.136  ?   1734.61   55.388  1725.21   55.306  507.575   8.1356  506.196   8.1456 1.378815 11.51256     ? 
1 1 1    5   24    2 o  272.879   5.2273  503.050   18.908  ?   487.042   28.792  515.190   25.072  268.972   7.9807  276.785   6.7534 -7.812897 10.45462     ? 
1 1 1    5   24    3 o  266.936   5.5149  479.670   19.743  ?   481.921   27.726  477.354   28.120  267.581   7.7251  266.292   7.8728 1.289185 11.02983     ? 
1 1 1    5   24    4 o  112.995   5.2949   85.825   7.9361  ?    85.274   10.458   86.573   12.186  112.596   6.9249  113.394   8.0118 -0.7979126 10.58975     ? 
1 1 1    5   24    5 o  339.875   5.4352  779.207   24.508  ?   789.147   32.473  766.054   37.356  342.495   7.0687  337.254   8.2582 5.240173 10.87031     ? 
1 1 1    5   24    6 o  101.840   6.2643   69.400   8.4316  ?    67.093   10.942   72.774   13.230   99.809   8.1732  103.872   9.4956 -4.063263 12.52868     ? 
1 1 1    5   24    7 o  124.169   5.9057  108.554   8.7453  ?   114.904   10.415   93.372   16.104  130.744   5.9389  117.595   10.210 13.14847 11.81149     ? 
1 1 1    5   24    8 o  244.105   5.1257  400.215   16.613  ?   395.459   21.926  406.625   25.455  242.463   6.7420  245.747   7.7225 -3.283417 10.25146     ? 
1 1 1    5   24    9 o  371.454   5.9377  929.718   29.582  ?   917.605   41.589  942.120   42.084  369.004   8.4029  373.904   8.3914 -4.899231 11.87537     ? 
1 1 1    5   24   10 o  176.354   5.0051  208.597   11.757  ?   203.481   15.642  215.239   17.824  173.909   6.7056  178.798   7.4324 -4.889008 10.01028     ? 
1 1 1    5   24   11 o  479.447   5.6336  1548.91   36.229  ?   1545.30   51.267  1552.52   51.203  478.884   7.9815  480.009   7.9528 -1.124481 11.26725     ? 
1 1 1    5   24   12 f  356.241   5.1031  854.622   24.383  ?   860.906   34.548  848.384   34.419  357.549   7.2038  354.934   7.2299 2.615173 10.20614     ? 
1 1 1    5   24   13 o  229.232   4.7249  353.804   14.526  ?   347.405   20.524  360.226   20.561  227.148   6.7364  231.316   6.6270 -4.168167 9.449719     ? 
1 1 1    5   24   14 o  137.650   4.7478  127.649   8.7567  ?   135.037   12.438  120.389   12.330  141.615   6.5482  133.686   6.8765 7.928452 9.495504     ? 
1 1 1    5   24   15 o  461.246   5.9873  1433.48   36.670  ?   1459.21   56.186  1414.39   48.399  464.631   9.0156  457.862   7.8809 6.769379 11.97452     ? 
1 1 1    5   24   16 o  118.501   5.1601   94.728   8.1342  ?    95.018   10.841   94.355   12.305  118.750   6.8063  118.253   7.7577 0.4978485 10.32023     ? 
1 1 1    5   24   17 o  167.620   5.5075  184.152   11.882  ?   171.257   14.634  209.101   20.355  159.388   6.8451  175.853   8.6298 -16.46548 11.01494     ? 
1 1 1    5   24   18 o  133.869   6.4563  132.336   10.436  ?   154.628   13.005   92.026   17.488  151.472   6.4012  116.267   11.214 35.20474 12.91252     ? 
1 1 1    5   24   19 o  214.293   4.7300  309.699   13.593  ?   302.362   19.179  317.103   19.268  211.732   6.7534  216.855   6.6244 -5.122955 9.459943     ? 
1 1 1    5   24   20 o  135.139   4.9036  123.260   8.8880  ?   123.020   12.619  123.496   12.521  135.004   6.9686  135.273   6.9007 -0.2695770 9.807218     ? 
1 1 1    5   24   21 o  399.859   5.7155  1082.91   30.351  ?   1079.86   46.242  1085.21   40.228  399.095   8.6384  400.623   7.4863 -1.528046 11.43101     ? 
1 1 1    5   24   22 o  223.882   5.0777  336.646   15.158  ?   319.462   20.174  358.924   22.970  217.430   6.9175  230.334   7.4350 -12.90361 10.15535     ? 
1 1 1    5   24   23 o  320.162   5.0161  693.329   21.540  ?   698.314   30.598  688.431   30.328  321.301   7.0999  319.023   7.0876 2.277100 10.03212     ? 
1 1 1    5   24   24 o  197.012   4.7793  262.601   12.629  ?   264.085   17.844  261.111   17.877  197.576   6.7333  196.447   6.7846 1.128510 9.558671     ? 
1 1 1    5   24   25 o  133.946   5.2674  123.040   9.2929  ?   129.772   12.253  113.925   14.258  138.473   6.5973  129.420   8.2134 9.052780 10.53486     ? 
1 1 1    5   24   26 o  131.913   5.7138  118.360   10.106  ?   121.461   14.528  115.453   14.067  133.580   8.1087  130.247   8.0521 3.332367 11.42750     ? 
1 1 1    5   24   27 o  111.511   5.4135   83.835   8.0266  ?    90.494   12.354   78.970   10.559  115.234   7.9926  107.789   7.3035 7.445213 10.82692     ? 
1 1 1    5   24   28 o   70.633   6.7879   34.348   6.4089  ?    37.383   9.0366   31.278   9.0906   73.860   9.1216   67.406   10.055 6.453987 13.57583     ? 
1 1 1    5   24   29 o  107.118   5.9791   78.397   8.5550  ?    69.024   11.819   88.712   12.399  100.320   8.7837  113.916   8.1146 -13.59625 11.95824     ? 
1 1 1    5   24   30 o   77.488   5.6866   41.052   5.9088  ?    42.122   8.4733   40.040   8.2439   78.468   8.0507   76.508   8.0335 1.960030 11.37326     ? 
1 1 1    5   24   31 o   78.013   6.6914   41.942   6.9928  ?    39.336   9.8419   44.598   9.9375   75.509   9.7175   80.517   9.2016 -5.008026 13.38283     ? 
1 1 1    5   24   32 o  127.308   5.1221  110.842   8.7386  ?   105.434   12.350  116.265   12.366  124.138   7.4171  130.478   7.0662 -6.339394 10.24427     ? 
1 1 1    5   24   33 o  227.656   4.9122  354.815   14.999  ?   356.982   21.238  352.659   21.187  228.358   6.9338  226.954   6.9599 1.404327 9.824347     ? 
1 1 1    5   24   34 o  132.570   5.0524  120.593   8.9768  ?   126.551   12.735  114.708   12.656  135.891   6.9867  129.250   7.3003 6.641190 10.10487     ? 
1 1 1    5   24   35 o   70.030   7.2944   35.745   6.1697  ?    19.057   8.3690   55.611   9.1313   50.351   12.460   89.708   7.5888 -39.35692 14.58880     ? 
1 1 1    5   24   36 o  133.892   5.1865  124.783   9.2288  ?   106.122   13.070  143.337   13.033  123.525   7.8886  144.259   6.7356 -20.73399 10.37296     ? 
1 1 1    5   24   37 o   65.775   7.9433   34.579   6.3563  ?    18.071   9.5265   47.825   8.5336   48.497   13.918   83.053   7.6604 -34.55619 15.88659     ? 
1 1 1    5   24   38 o   84.200   6.0233   50.150   6.7495  ?    44.687   9.7456   55.186   9.3568   79.472   9.1427   88.929   7.8444 -9.457771 12.04670     ? 
1 1 1    5   24   39 o   21.819   6.6743  -3.4695   4.2127  ?  -13.0372   6.4031   3.8324   5.5938   16.400   8.0903   27.238   10.617 -10.83771 13.34853     ? 
1 1 1    5   24   40 o   34.135   9.1389   6.9615   5.6751  ?    9.8717   8.9665   5.0167   7.3301   37.542   13.698   30.727   12.102 6.815086 18.27776     ? 
1 1 1    5   24   41 f   52.724   8.4579   23.512   6.0389  ?    13.743   9.7013   29.693   7.7162   41.399   14.334   64.049   8.9819 -22.64952 16.91586     ? 
1 1 1    5   24   42 o   39.443   9.8903   12.447   6.4456  ?    13.252   7.8856   10.827   11.188   40.498   12.893   38.389   15.002 2.108898 19.78068     ? 
1 1 1    5   24   43 o   34.086   8.5674   7.9777   5.4052  ?    1.6698   7.6282   14.339   7.6602   26.750   11.573   41.423   12.636 -14.67336 17.13478     ? 
1 1 1    5   24   44 o   70.443   8.0288   39.990   7.1271  ?    34.912   11.048   43.611   9.3278   64.369   13.238   76.516   9.0886 -12.14780 16.05762     ? 
1 1 1    5   24   45 o   45.774   7.6182   17.886   5.7459  ?    3.2113   8.3004   31.388   7.9621   27.831   12.056   63.717   9.3164 -35.88535 15.23637     ? 
1 1 1    5   25    0 o  193.284   6.6496  253.014   17.134  ?   250.206   23.737  256.069   24.758  192.188   9.2573  194.380   9.5484 -0.000000 0.000000     ? 
1 1 1    5   25    1 o  341.879   5.0246  786.760   23.038  ?   771.688   32.474  802.032   32.689  338.574   7.1509  345.183   7.0605 -6.608856 10.04916     ? 
1 1 1    5   25    2 o   69.091   5.6900   32.566   5.1784  ?    39.479   7.3091   25.599   7.3379   76.581   7.1157   61.601   8.8809 14.97995 11.37999     ? 
1 1 1    5   25    3 o  264.159   6.1951  474.535   21.489  ?   491.035   27.971  450.767   33.570  269.979   7.7241  258.339   9.6880 11.63959 12.39028     ? 
1 1 1    5   25    4 o  276.757   5.2099  515.090   19.130  ?   510.857   25.215  520.830   29.364  275.501   6.8235  278.012   7.8747 -2.511047 10.41971     ? 
1 1 1    5   25    5 o  320.450   5.1413  693.931   21.363  ?   701.027   27.037  682.140   34.854  322.813   6.2444  318.087   8.1693 4.725983 10.28253     ? 
1 1 1    5   25    6 o  119.717   6.1113  100.181   9.1402  ?   107.373   11.301   86.580   15.541  126.301   6.6712  113.134   10.241 13.16700 12.22264     ? 
1 1 1    5   25    7 o  162.062   5.5101  181.715   10.285  ?   186.423   11.912  167.926   20.386  166.520   5.3334  157.603   9.6437 8.916916 11.02026     ? 
1 1 1    5   25    8 o  345.914   5.2468  809.677   23.528  ?   819.207   29.779  793.845   38.382  348.861   6.3641  342.967   8.3436 5.894165 10.49364     ? 
1 1 1    5   25    9 o  248.332   5.1351  415.043   16.902  ?   411.832   22.219  419.453   26.040  247.285   6.6989  249.379   7.7849 -2.093811 10.27030     ? 
1 1 1    5   25   10 o   99.940   5.1310   65.661   6.6772  ?    60.870   8.3588   74.107   11.100   95.074   6.5548  104.806   7.8959 -9.731934 10.26209     ? 
1 1 1    5   25   11 o  243.527   4.7776  399.542   15.605  ?   395.114   22.083  403.958   22.053  242.173   6.7985  244.881   6.7142 -2.708908 9.555106     ? 
1 1 1    5   25   12 o  351.379   5.4731  832.399   25.554  ?   838.496   38.951  827.792   33.859  352.364   8.2414  350.394   7.2042 1.969513 10.94628     ? 
1 1 1    5   25   13 o  260.730   4.7955  458.201   16.771  ?   459.998   23.762  456.417   23.672  261.239   6.7815  260.220   6.7823 1.019135 9.591071     ? 
1 1 1    5   25   14 o  122.580   5.2913  102.763   8.5468  ?    93.070   12.999  110.145   11.344  117.334   8.2594  127.826   6.6161 -10.49245 10.58262     ? 
1 1 1    5   25   15 o  124.968   4.8070  105.330   8.0573  ?   105.159   11.421  105.499   11.369  124.865   6.8190  125.071   6.7772 -0.2057495 9.613975     ? 
1 1 1    5   25   16 o  206.432   5.6110  283.607   14.838  ?   273.553   18.287  302.984   25.387  201.381   6.7700  211.482   8.9498 -10.10136 11.22193     ? 
1 1 1    5   25   17 o  215.174   5.6713  310.466   15.589  ?   304.400   19.219  322.138   26.657  212.397   6.7460  217.951   9.1185 -5.553101 11.34262     ? 
1 1 1    5   25   18 o   65.431   5.6463   28.986   4.9541  ?    28.357   7.0237   29.609   6.9887   64.716   8.0914   66.145   7.8772 -1.428688 11.29256     ? 
1 1 1    5   25   19 o  251.354   5.1754  427.809   17.283  ?   423.298   26.233  431.268   22.975  250.033   7.8221  252.676   6.7790 -2.642853 10.35081     ? 
1 1 1    5   25   20 o  231.441   5.1390  363.043   15.799  ?   357.641   23.972  367.192   21.006  229.769   7.7783  233.113   6.7183 -3.344620 10.27799     ? 
1 1 1    5   25   21 o   84.469   5.3366   48.345   6.0451  ?    46.978   8.4943   49.749   8.6048   83.252   7.6069   85.687   7.4869 -2.434311 10.67327     ? 
1 1 1    5   25   22 o  182.785   4.7485  226.114   11.641  ?   229.000   16.497  223.252   16.430  183.954   6.6860  181.616   6.7446 2.337921 9.496941     ? 
1 1 1    5   25   23 o   90.182   6.4862   58.396   7.3164  ?    65.467   9.2169   46.351   12.030   98.283   6.9917   82.081   10.927 16.20177 12.97245     ? 
1 1 1    5   25   24 o  117.322   7.4240   94.220   11.527  ?    91.737   15.036   97.759   17.950  115.678   9.6910  118.966   11.249 -3.288078 14.84799     ? 
1 1 1    5   25   25 o   54.049   6.6505   20.725   4.5861  ?    27.680   6.5667   14.103   6.4076   63.764   7.6781   44.334   10.861 19.43014 13.30101     ? 
1 1 1    5   25   26 o   26.998   8.7343  -2.7029   4.3505  ?    0.6635   13.191  -3.1138   4.6083   35.759   15.342   18.238   8.3532 17.52094 17.46859     ? 
1 1 1    5   25   27 f  272.063   5.3222  502.807   19.204  ?   517.985   29.631  491.813   25.218  275.279   8.0249  268.846   6.9932 6.433502 10.64445     ? 
1 1 1    5   25   28 o   66.525   7.5330   31.834   6.3910  ?    38.020   8.7993   24.927   9.2978   74.406   8.8169   58.645   12.217 15.76042 15.06609     ? 
1 1 1    5   25   29 o  169.345   5.4995  196.008   12.480  ?   188.054   17.745  203.793   17.556  165.864   7.9761  172.826   7.5735 -6.962082 10.99896     ? 
1 1 1    5   25   30 o  132.842   5.3792  121.034   9.4772  ?   122.340   12.547  119.297   14.462  133.891   6.9863  131.793   8.1813 2.097992 10.75836     ? 
1 1 1    5   25   31 o  101.950   5.6724   71.871   7.6605  ?    73.436   10.142   69.792   11.689  103.478   7.3074  100.423   8.6778 3.054947 11.34475     ? 
1 1 1    5   25   32 o   30.168   6.7429   3.8403   3.9342  ?    12.339   5.5477  -4.7582   5.5800   41.186   10.116   19.151   8.9183 22.03487 13.48580     ? 
1 1 1    5   25   33 o   45.455   7.8176   15.412   4.7656  ?    18.202   6.5637   12.300   6.9305   50.034   10.128   40.876   11.912 9.157955 15.63529     ? 
1 1 1    5   25   34 o   90.614   7.3832   59.529   8.6796  ?    63.220   11.207   53.995   13.721   94.970   8.7976   86.259   11.860 8.711510 14.76641     ? 
1 1 1    5   25   35 o  102.241   6.4966   74.020   8.8483  ?    81.049   12.288   66.448   12.752  107.658   8.5093   96.824   9.8192 10.83372 12.99326     ? 
1 1 1    5   25   36 o   88.479   6.4360   55.110   7.6369  ?    55.419   10.905   54.812   10.698   88.693   9.1668   88.265   9.0364 0.4272919 12.87198     ? 
1 1 1    5   25   37 o   31.684   7.6400   4.7811   4.4270  ?    12.893   6.7532  -1.3319   5.8623   41.199   11.683   22.168   9.8484 19.03102 15.28009     ? 
1 1 1    5   25   38 o   56.133   18.701   15.930   36.564  ?    23.059   48.532   6.5729   55.605   57.246   26.537   55.020   26.358 2.226276 37.40203     ? 
1 1 1    5   25   39 o   72.978   7.0121   38.757   6.6335  ?    38.026   10.753   39.205   8.4283   71.671   11.186   74.285   8.4589 -2.613983 14.02426     ? 
1 1 1    5   25   40 o   45.581   8.1665   17.682   5.7327  ?    6.2074   9.2479   24.843   7.3057   32.968   13.385   58.195   9.3594 -25.22750 16.33293     ? 
1 1 1    5   25   41 o   25.612   8.1316  -1.3914   5.8790  ?    1.7612   7.3178  -7.1298   9.8729   26.713   11.443   24.511   11.556 2.201836 16.26321     ? 
1 1 1    5   25   42 o   30.988   8.7660   5.1120   5.5608  ?    1.7003   7.2472   9.9963   8.6714   26.235   11.315   35.740   13.392 -9.505041 17.53207     ? 
1 1 1    5   25   43 o   23.592   7.6123  -2.0663   5.3634  ?   -5.3391   8.5402   0.0652   6.8920   23.025   10.823   24.159   10.708 -1.133604 15.22469     ? 
1 1 1    5   26    0 o  194.583   6.8099  260.102   17.373  ?   309.303   24.396  209.482   24.746  213.865   8.5356  175.302   10.613 -0.000000 0.000000     ? 
1 1 1    5   26    1 o  284.852   4.8446  546.705   18.510  ?   543.922   26.187  549.484   26.166  284.123   6.8715  285.580   6.8311 -1.456909 9.689206     ? 
1 1 1    5   26    2 o  252.051   4.7701  427.990   16.125  ?   435.949   22.859  420.108   22.749  254.391   6.6994  249.710   6.7922 4.680328 9.540238     ? 
1 1 1    5   26    3 o   75.218   5.4515   38.261   5.4777  ?    34.250   7.7336   42.299   7.7598   71.229   8.0947   79.206   7.3041 -7.976952 10.90291     ? 
1 1 1    5   26    4 o  181.433   4.9100  224.787   11.473  ?   233.076   14.492  210.873   18.777  186.106   5.8057  176.760   7.9200 9.345444 9.820011     ? 
1 1 1    5   26    5 o  242.270   5.5679  390.030   16.363  ?   382.035   19.286  410.578   30.918  238.225   6.0356  246.315   9.3583 -8.090454 11.13580     ? 
1 1 1    5   26    6 o  291.406   5.0253  571.506   19.020  ?   568.378   24.035  576.747   31.110  290.533   6.1677  292.279   7.9356 -1.745972 10.05064     ? 
1 1 1    5   26    7 o  114.578   5.8788   94.140   7.6560  ?    99.700   8.9007   78.325   15.011  121.728   5.4514  107.429   10.417 14.29910 11.75764     ? 
1 1 1    5   26    8 o   81.911   6.5903   49.030   6.3057  ?    53.774   7.5182   37.776   11.580   89.343   6.2738   74.478   11.592 14.86462 13.18064     ? 
1 1 1    5   26    9 o  132.310   5.1592  123.207   8.6267  ?   136.459   10.911  101.115   14.089  142.368   5.7141  122.253   8.5918 20.11453 10.31838     ? 
1 1 1    5   26   10 o   63.977   6.9927   31.080   5.2422  ?    37.077   6.5658   20.537   8.7064   74.156   6.6011   53.798   12.330 20.35887 13.98544     ? 
1 1 1    5   26   11 o  285.451   4.8585  549.695   18.601  ?   544.191   26.331  555.179   26.281  284.015   6.9118  286.888   6.8299 -2.873047 9.717040     ? 
1 1 1    5   26   12 o  114.664   5.2726   89.441   8.0181  ?    83.967   12.064   93.773   10.731  111.429   8.0716  117.899   6.7861 -6.470383 10.54525     ? 
1 1 1    5   26   13 o  142.048   5.0671  134.983   9.5892  ?   147.036   14.627  125.899   12.699  147.525   7.3922  136.571   6.9323 10.95427 10.13416     ? 
1 1 1    5   26   14 o  270.139   5.1843  491.015   18.646  ?   476.005   24.740  510.752   28.368  265.488   6.9475  274.790   7.6968 -9.302307 10.36862     ? 
1 1 1    5   26   15 o  135.848   5.1313  124.809   9.2735  ?   125.100   12.361  124.435   14.026  136.100   6.7713  135.597   7.7117 0.5030365 10.26257     ? 
1 1 1    5   26   16 o  267.772   5.2381  485.456   18.616  ?   487.538   24.645  482.690   28.410  268.614   6.8402  266.930   7.9349 1.683502 10.47625     ? 
1 1 1    5   26   17 o  138.988   5.0784  129.946   9.4117  ?   137.350   14.244  124.210   12.539  142.434   7.4560  135.541   6.8968 6.892517 10.15672     ? 
1 1 1    5   26   18 o  114.013   5.6875   86.581   8.4026  ?    94.549   14.058   82.153   10.481  117.866   8.8925  110.161   7.0931 7.704987 11.37492     ? 
1 1 1    5   26   19 o  120.413   5.1360   97.936   8.2512  ?    95.105   11.046  101.509   12.411  118.506   6.9492  122.321   7.5645 -3.815010 10.27192     ? 
1 1 1    5   26   20 o  163.111   4.7339  180.146   10.356  ?   178.155   14.654  182.132   14.638  162.201   6.7356  164.021   6.6535 -1.819550 9.467706     ? 
1 1 1    5   26   21 o   50.091   7.4931   17.905   4.8678  ?    17.384   7.1302   18.361   6.6619   49.298   11.056   50.885   10.117 -1.586273 14.98618     ? 
1 1 1    5   26   22 o   81.909   5.9254   45.179   6.4662  ?    40.104   8.5804   51.849   9.8370   76.662   8.3445   87.155   8.4148 -10.49276 11.85071     ? 
1 1 1    5   26   23 f  261.321   5.2669  463.250   18.293  ?   454.980   24.198  474.281   27.946  258.837   6.9700  263.804   7.8981 -4.966949 10.53376     ? 
1 1 1    5   26   24 o   98.614   5.7397   66.403   7.5898  ?    66.033   10.845   66.759   10.625   98.322   8.2238   98.907   8.0091 -0.5850449 11.47939     ? 
1 1 1    5   26   25 o   61.546   8.5919   32.189   6.2010  ?    16.007   11.442   38.917   7.3784   47.532   15.565   75.559   7.2803 -28.02650 17.18382     ? 
1 1 1    5   26   26 o  180.556   6.3238  223.902   14.750  ?   223.952   24.350  223.873   18.539  179.992   10.086  181.119   7.6312 -1.126801 12.64753     ? 
1 1 1    5   26   27 o   76.675   6.3260   40.469   6.3871  ?    40.770   8.3038   40.033   9.9950   77.207   8.0186   76.144   9.7864 1.062920 12.65194     ? 
1 1 1    5   26   28 o   37.645   8.0969   9.8422   4.9162  ?    15.145   6.5662   3.0768   7.4163   45.675   10.874   29.614   12.000 16.06086 16.19389     ? 
1 1 1    5   26   29 o   76.082   6.6131   41.743   6.4595  ?    47.667   8.4472   33.399   10.024   83.300   7.5604   68.865   10.852 14.43494 13.22622     ? 
1 1 1    5   26   30 o   55.392   8.0588   21.838   5.6440  ?    19.875   7.1084   25.186   9.2841   52.353   10.488   58.432   12.238 -6.079262 16.11755     ? 
1 1 1    5   26   31 o   91.882   5.4210   58.550   6.6211  ?    49.735   9.3555   67.395   9.3718   84.720   8.2329   99.045   7.0545 -14.32452 10.84195     ? 
1 1 1    5   26   32 o   39.289   8.1568   11.402   4.6573  ?    13.820   6.5006   8.8524   6.6758   43.084   11.160   35.495   11.899 7.588711 16.31353     ? 
1 1 1    5   26   33 o   21.912   6.6627  -1.2080   3.7393  ?   -5.0316   5.2205   2.8205   5.3585   18.028   8.4698   25.796   10.287 -7.768042 13.32544     ? 
1 1 1    5   26   34 o   76.237   5.9052   40.517   6.0320  ?    43.210   8.6823   38.003   8.3865   78.729   8.2219   73.745   8.4786 4.984421 11.81047     ? 
1 1 1    5   26   35 o   40.410   8.5755   12.017   5.0322  ?    15.251   7.6414   9.5406   6.6869   44.609   12.350   36.210   11.901 8.399136 17.15106     ? 
1 1 1    5   26   36 o   33.425   7.7644   6.8311   4.4440  ?    13.288   6.5670   1.3757   6.0361   41.804   11.398   25.046   10.546 16.75823 15.52872     ? 
1 1 1    5   26   37 o   63.539   7.9974   30.943   6.3253  ?    26.930   10.302   33.372   8.0138   58.513   13.413   68.566   8.7138 -10.05349 15.99474     ? 
1 1 1    5   26   38 o   71.794   8.5030   37.695   7.8034  ?    49.960   13.086   30.927   9.7206   80.666   12.095   62.922   11.955 17.74323 17.00605     ? 
1 1 1    5   26   39 o   56.014   8.6368   25.922   6.3048  ?    20.016   10.100   29.693   8.0704   48.480   14.447   63.549   9.4682 -15.06896 17.27355     ? 
1 1 1    5   26   40 o   25.249   7.5962  -0.4065   5.0122  ?   -7.9836   7.3649   6.1303   6.8407   20.032   9.5955   30.466   11.778 -10.43342 15.19231     ? 
1 1 1    5   26   41 o   26.698   8.4477  -1.7819   5.6221  ?   -4.8215   6.6458   5.8683   10.543   20.459   9.5943   32.936   13.907 -12.47641 16.89547     ? 
1 1 1    5   26   42 o   29.856   8.2260   2.6064   5.5545  ?    13.789   8.2433  -6.6932   7.5173   39.200   13.222   20.513   9.7898 18.68739 16.45200     ? 
1 1 1    5   27    0 o  265.850   6.8287  479.217   24.245  ?   457.146   34.571  500.578   34.010  259.715   9.9574  271.986   9.3475 0.000000 0.000000     ? 
1 1 1    5   27    1 o  324.917   5.3766  715.259   23.186  ?   728.634   30.813  697.800   35.204  328.610   6.9907  321.224   8.1708 7.386261 10.75322     ? 
1 1 1    5   27    2 o  149.293   5.0502  150.746   10.024  ?   148.018   15.142  152.875   13.374  148.022   7.6264  150.565   6.6223 -2.543671 10.10034     ? 
1 1 1    5   27    3 o  125.894   4.8200  107.188   8.1018  ?    95.091   11.424  119.431   11.492  118.689   7.1758  133.098   6.4373 -14.40941 9.640060     ? 
1 1 1    5   27    4 o  121.960   5.1243   98.989   8.3224  ?    86.950   11.035  114.870   12.674  113.483   7.2496  130.437   7.2442 -16.95403 10.24866     ? 
1 1 1    5   27    5 o  185.914   5.0993  233.994   12.559  ?   237.498   16.582  229.281   19.232  187.654   6.5881  184.174   7.7850 3.479874 10.19852     ? 
1 1 1    5   27    6 o  392.913   5.7073  1048.79   29.737  ?   1076.40   39.508  1012.70   45.166  399.182   7.3789  386.644   8.7091 12.53757 11.41469     ? 
1 1 1    5   27    7 o  201.909   4.9188  278.816   12.827  ?   289.518   16.274  261.264   20.842  207.286   5.8534  196.532   7.9066 10.75377 9.837532     ? 
1 1 1    5   27    8 o  170.553   5.5255  196.746   11.476  ?   196.689   13.630  196.885   21.272  170.822   5.9489  170.285   9.3132 0.5372009 11.05101     ? 
1 1 1    5   27    9 o  148.411   4.8929  147.352   9.4370  ?   143.236   11.875  154.408   15.547  145.745   6.0746  151.078   7.6721 -5.332932 9.785796     ? 
1 1 1    5   27   10 o  223.908   4.9165  340.266   14.247  ?   344.730   17.997  332.775   23.315  226.109   5.9343  221.707   7.8404 4.401062 9.833009     ? 
1 1 1    5   27   11 o  208.779   5.7205  304.551   14.327  ?   317.109   17.043  274.293   26.454  216.857   5.8592  200.700   9.8268 16.15720 11.44105     ? 
1 1 1    5   27   12 o   91.473   6.3360   57.616   7.6017  ?    52.771   11.771   61.083   9.9565   87.987   9.9737   94.959   7.8171 -6.972069 12.67208     ? 
1 1 1    5   27   13 o  122.189   5.4911  101.141   8.9813  ?   110.021   12.864   92.696   12.545  127.458   7.5245  116.919   7.9995 10.53883 10.98230     ? 
1 1 1    5   27   14 o  198.940   4.7305  267.644   12.621  ?   262.253   17.812  273.079   17.886  196.915   6.7441  200.965   6.6354 -4.050201 9.461010     ? 
1 1 1    5   27   15 o  152.954   5.4694  158.669   11.213  ?   150.687   15.665  167.057   16.059  148.987   7.8388  156.921   7.6296 -7.934052 10.93887     ? 
1 1 1    5   27   16 o  243.254   6.0917  403.059   19.502  ?   402.756   30.667  403.264   25.271  242.815   9.4161  243.693   7.7313 -0.8787842 12.18339     ? 
1 1 1    5   27   17 o  108.676   5.2525   80.010   7.6085  ?    81.507   11.462   78.831   10.173  109.515   7.8028  107.836   7.0335 1.679596 10.50496     ? 
1 1 1    5   27   18 o  175.268   4.7217  208.205   11.098  ?   204.477   15.741  211.889   15.648  173.686   6.7570  176.850   6.5969 -3.163605 9.443310     ? 
1 1 1    5   27   19 o   85.839   5.3120   50.203   6.1037  ?    46.896   8.6738   53.446   8.5905   82.989   7.7923   88.689   7.2215 -5.700081 10.62400     ? 
1 1 1    5   27   20 o  176.835   6.0309  213.325   14.055  ?   211.798   18.232  215.561   22.066  176.357   7.7074  177.313   9.2780 -0.9560089 12.06174     ? 
1 1 1    5   27   21 o  219.414   6.2205  328.883   17.826  ?   326.431   22.731  332.799   28.729  218.859   7.7434  219.969   9.7373 -1.109436 12.44091     ? 
1 1 1    5   27   22 o   70.057   7.2435   36.703   6.1590  ?    45.227   8.0938   24.978   9.4929   81.449   7.4088   58.666   12.449 22.78307 14.48707     ? 
1 1 1    5   27   23 o  178.174   5.5938  217.083   13.366  ?   213.180   18.927  220.964   18.878  176.541   7.9932  179.807   7.8277 -3.266220 11.18769     ? 
1 1 1    5   27   24 o  101.832   6.4837   67.600   8.2413  ?    81.504   15.201   61.812   9.8077  108.492   10.446   95.171   7.6832 13.32092 12.96748     ? 
1 1 1    5   27   25 o   52.416   8.7794   21.834   5.8756  ?    13.348   11.120   25.122   6.9206   44.350   15.347   60.481   8.5310 -16.13100 17.55880     ? 
1 1 1    5   27   26 o   85.023   5.4080   49.574   6.1672  ?    49.123   8.7070   50.028   8.7366   84.630   7.6704   85.417   7.6256 -0.7870483 10.81597     ? 
1 1 1    5   27   27 o   28.530   7.8754   3.7790   4.2622  ?    3.3812   5.4313   4.4167   6.8767   26.863   10.465   30.197   11.772 -3.334026 15.75072     ? 
1 1 1    5   27   28 o  132.700   4.9793  120.692   8.8622  ?   119.139   12.458  122.283   12.609  131.835   7.0452  133.566   7.0384 -1.731308 9.958656     ? 
1 1 1    5   27   29 o   95.423   5.8808   63.223   7.4170  ?    63.449   9.7173   62.909   11.480   95.907   7.5539   94.940   9.0153 0.9667053 11.76163     ? 
1 1 1    5   27   30 o  122.981   5.1182  104.453   8.4363  ?    98.962   11.807  110.179   12.058  119.620   7.3591  126.342   7.1154 -6.721939 10.23648     ? 
1 1 1    5   27   31 o   52.124   7.9398   19.859   5.5508  ?    27.301   8.1314   13.365   7.5960   62.060   9.7684   42.188   12.520 19.87232 15.87957     ? 
1 1 1    5   27   32 o  108.464   6.9607   81.205   9.8193  ?    92.140   16.359   75.047   12.277  113.468   10.749  103.459   8.8468 10.00916 13.92142     ? 
1 1 1    5   27   33 o   86.384   6.3829   52.694   7.2585  ?    53.437   11.424   52.191   9.3998   86.462   9.8506   86.307   8.1199 0.1549606 12.76587     ? 
1 1 1    5   27   34 f  111.739   5.7338   87.117   8.5472  ?    94.342   12.929   81.508   11.391  115.678   8.3331  107.801   7.8782 7.876663 11.46765     ? 
1 1 1    5   27   35 o   81.459   22.218   93.491   34.085  ?    81.531   45.078  109.458   52.085   77.479   30.157   85.439   32.636 -7.959808 44.43617     ? 
1 1 1    5   27   36 f   45.249   8.2118   15.958   5.0088  ?    15.878   7.0490   16.039   7.1186   45.147   11.583   45.350   11.643 -0.2032547 16.42368     ? 
1 1 1    5   27   37 o   99.914   5.6844   71.647   7.6113  ?    74.479   10.729   68.778   10.799  102.063   7.8374   97.764   8.2355 4.299217 11.36874     ? 
1 1 1    5   27   38 o   48.716   7.9645   18.795   5.4434  ?    27.114   7.7890   10.852   7.6105   60.420   9.6112   37.012   12.703 23.40814 15.92910     ? 
1 1 1    5   27   39 o   78.015   6.9482   44.984   7.1893  ?    54.226   11.179   38.467   9.3880   84.681   9.8425   71.349   9.8098 13.33245 13.89635     ? 
1 1 1    5   27   40 o   28.784   8.6976   3.4260   5.9406  ?    3.7132   8.0458   3.0819   8.8084   28.673   12.130   28.894   12.468 -0.2210903 17.39529     ? 
1 1 1    5   27   41 o   32.640   9.3526   7.7232   5.9736  ?    6.2614   7.1804   11.009   10.766   29.727   11.891   35.552   14.440 -5.825333 18.70519     ? 
1 1 1    5   28    0 o  125.538   6.9591  107.914   11.521  ?   118.545   16.947   98.780   15.709  131.394   9.7389  119.682   9.9435 0.000000 0.000000     ? 
1 1 1    5   28    1 o   41.122   7.1361   11.986   3.9422  ?    14.426   5.5937   9.5792   5.5568   45.224   9.5226   37.021   10.631 8.202244 14.27221     ? 
1 1 1    5   28    2 f  193.924   4.6916  254.011   12.203  ?   254.088   17.244  253.934   17.272  193.954   6.6284  193.893   6.6414 0.6173706E-01 9.383172     ? 
1 1 1    5   28    3 o  147.139   4.7453  146.339   9.3565  ?   153.818   13.251  138.902   13.213  150.917   6.5461  143.362   6.8716 7.554489 9.490546     ? 
1 1 1    5   28    4 o   73.363   5.8462   36.440   5.7369  ?    37.339   8.4742   35.679   7.7948   74.171   8.5181   72.554   8.0097 1.616989 11.69247     ? 
1 1 1    5   28    5 o  239.454   5.1138  386.304   16.235  ?   377.548   21.289  398.473   25.097  236.370   6.7148  242.538   7.7146 -6.168823 10.22758     ? 
1 1 1    5   28    6 o   30.586   7.5061   4.8524   3.7699  ?    2.4143   4.7416   9.0422   6.2158   24.729   9.7352   36.443   11.428 -11.71481 15.01225     ? 
1 1 1    5   28    7 o  170.349   5.1747  198.436   11.644  ?   209.866   15.471  183.500   17.686  176.225   6.5453  164.472   8.0169 11.75334 10.34945     ? 
1 1 1    5   28    8 f   39.931   7.5957   12.165   4.0214  ?    13.940   4.6733   7.1011   7.8935   44.652   8.1014   35.210   12.851 9.442196 15.19149     ? 
1 1 1    5   28    9 o  294.055   5.8569  593.361   20.818  ?   601.232   24.695  574.030   38.699  298.316   6.1718  289.794   9.9560 8.522522 11.71378     ? 
1 1 1    5   28   10 f  231.209   5.7035  368.709   15.918  ?   376.249   18.902  350.323   29.516  236.012   5.9709  226.407   9.7196 9.605530 11.40709     ? 
1 1 1    5   28   11 o   73.905   6.3293   35.664   6.0486  ?    31.734   7.4592   43.210   10.336   68.318   8.1402   79.492   9.6942 -11.17481 12.65859     ? 
1 1 1    5   28   12 o  231.035   4.9459  362.033   14.814  ?   362.933   18.712  360.521   24.249  231.731   6.0202  230.339   7.8489 1.392044 9.891839     ? 
1 1 1    5   28   13 o  169.058   5.0920  193.968   11.453  ?   193.312   17.315  194.478   15.270  168.678   7.6533  169.438   6.7188 -0.7590485 10.18403     ? 
1 1 1    5   28   14 o  259.814   6.8552  463.102   23.869  ?   472.739   33.301  452.920   34.229  262.737   9.4495  256.891   9.9339 5.845856 13.71038     ? 
1 1 1    5   28   15 o   44.025   8.2607   14.084   4.9585  ?    15.469   6.5169   12.179   7.6412   46.479   10.678   41.571   12.607 4.908661 16.52139     ? 
1 1 1    5   28   16 o   79.745   6.4273   46.974   6.3317  ?    58.383   8.2670   30.786   9.8478   92.775   6.6435   66.716   11.005 26.05859 12.85466     ? 
1 1 1    5   28   17 o   80.666   6.3053   44.671   6.7686  ?    37.955   9.4816   51.651   9.6656   74.353   9.5073   86.979   8.2849 -12.62667 12.61067     ? 
1 1 1    5   28   18 o  189.179   5.1353  242.760   12.917  ?   237.857   17.100  249.277   19.714  187.125   6.8129  191.233   7.6857 -4.108276 10.27063     ? 
1 1 1    5   28   19 o  133.165   5.2503  120.111   9.3007  ?   114.839   12.279  127.208   14.246  129.870   7.0489  136.461   7.7830 -6.590652 10.50059     ? 
1 1 1    5   28   20 o  111.916   5.3097   85.801   7.9015  ?    82.713   11.857   88.269   10.598  109.957   8.0392  113.876   6.9384 -3.919754 10.61933     ? 
1 1 1    5   28   21 o   77.438   6.4219   42.395   6.4424  ?    31.132   9.3468   52.589   8.8922   67.065   10.391   87.811   7.5498 -20.74647 12.84388     ? 
1 1 1    5   28   22 o   32.151   7.7017   6.8120   3.9862  ?    5.0188   6.2445   8.0453   5.1787   30.352   11.366   33.950   10.396 -3.597887 15.40336     ? 
1 1 1    5   28   23 o  163.907   5.2340  182.510   11.375  ?   192.259   17.648  175.582   14.877  167.418   7.8589  160.396   6.9150 7.021790 10.46803     ? 
1 1 1    5   28   24 o  161.553   5.3575  181.043   11.400  ?   168.347   17.495  190.413   15.030  156.172   8.3517  166.933   6.7126 -10.76108 10.71494     ? 
1 1 1    5   28   25 o   73.643   5.9357   37.211   5.8393  ?    34.097   7.8462   41.077   8.7425   70.233   8.3289   77.052   8.4591 -6.818474 11.87131     ? 
1 1 1    5   28   26 o  105.638   6.9828   78.995   9.6997  ?    73.397   14.934   83.081   12.757  101.856   10.931  109.419   8.6922 -7.562523 13.96561     ? 
1 1 1    5   28   27 o   43.674   8.0908   13.306   5.6327  ?    2.2482   7.9064   24.702   8.0266   29.156   12.159   58.192   10.677 -29.03605 16.18168     ? 
1 1 1    5   28   28 o   25.965   7.6257   1.8001   4.3142  ?    1.5749   5.6254   2.1218   6.7226   24.771   10.287   27.159   11.260 -2.387814 15.25140     ? 
1 1 1    5   28   29 o   28.273   7.9321   3.6612   4.4261  ?    3.7500   5.7327   3.5303   6.9643   27.548   10.746   28.997   11.671 -1.449509 15.86426     ? 
1 1 1    5   28   30 o   41.503   8.1010   12.944   4.6879  ?    14.469   6.3427   11.109   6.9594   44.140   10.801   38.867   12.076 5.273540 16.20207     ? 
1 1 1    5   28   31 o   83.533   6.0424   49.114   6.7482  ?    48.844   9.1780   49.432   9.9564   83.440   8.2006   83.625   8.8764 -0.1851349 12.08474     ? 
1 1 1    5   28   32 o   46.245   7.9074   16.223   4.8646  ?    18.036   6.9056   14.436   6.8540   48.980   10.802   43.509   11.551 5.470043 15.81479     ? 
1 1 1    5   28   33 o   68.272   8.2433   37.742   7.0502  ?    13.143   9.8870   63.189   10.056   41.683   14.469   94.860   7.9036 -53.17667 16.48664     ? 
1 1 1    5   28   34 o   38.049   8.7531   11.033   5.1911  ?    8.8211   7.5094   13.058   7.1841   35.145   12.574   40.954   12.180 -5.808681 17.50613     ? 
1 1 1    5   28   35 o   30.907   8.1684   6.2325   4.6470  ?    8.4885   6.5230   3.9075   6.6220   33.749   11.750   28.064   11.350 5.685930 16.33681     ? 
1 1 1    5   28   36 o   26.165   7.4841   1.8665   4.3878  ?   -2.8931   6.1199   6.9014   6.2944   20.984   9.6167   31.345   11.470 -10.36048 14.96827     ? 
1 1 1    5   28   37 o   46.481   8.4634   17.796   5.3099  ?    17.397   7.4970   18.197   7.5217   45.904   12.030   47.058   11.907 -1.153954 16.92671     ? 
1 1 1    5   28   38 o  101.245   5.8864   75.479   7.9251  ?    85.855   11.204   65.087   11.212  108.895   7.6707   93.596   8.9309 15.29941 11.77285     ? 
1 1 1    5   28   39 o   36.265   9.5835   11.282   6.9070  ?    3.0889   10.718   17.102   9.0329   29.828   13.280   42.703   13.821 -12.87510 19.16693     ? 
1 1 1    5   29    0 o  160.898   6.8050  177.828   14.501  ?   187.799   20.021  166.825   21.032  165.893   9.0594  155.903   10.157 -0.000000 0.000000     ? 
1 1 1    5   29    1 o   89.639   5.0695   54.477   6.0951  ?    54.513   8.6052   54.441   8.6344   89.670   7.1546   89.607   7.1840 0.6328583E-01 10.13897     ? 
1 1 1    5   29    2 o   61.656   6.1584   25.613   5.0344  ?    20.689   6.7708   31.701   7.5289   55.051   9.1697   68.261   8.2231 -13.21044 12.31671     ? 
1 1 1    5   29    3 o  106.828   4.9712   77.450   7.1047  ?    84.139   10.078   70.840   10.018  111.466   6.7405  102.191   7.3086 9.274803 9.942339     ? 
1 1 1    5   29    4 o   45.666   7.1016   14.819   4.2315  ?    14.227   5.9251   15.436   6.0453   44.708   10.117   46.624   9.9689 -1.915993 14.20316     ? 
1 1 1    5   29    5 o   38.855   7.9996   10.644   4.3990  ?    10.239   6.7399   10.944   5.8062   38.446   11.874   39.264   10.723 -0.8182259 15.99926     ? 
1 1 1    5   29    6 o  138.762   5.2588  131.977   9.6222  ?   138.497   12.698  123.184   14.747  143.002   6.6200  134.522   8.1729 8.480347 10.51759     ? 
1 1 1    5   29    7 f  190.242   5.1146  245.737   12.903  ?   246.247   17.033  245.050   19.767  190.646   6.6609  189.838   7.7632 0.8080444 10.22910     ? 
1 1 1    5   29    8 o  374.147   6.0100  955.096   30.159  ?   962.452   42.541  947.663   42.761  375.637   8.4434  372.657   8.5550 2.980377 12.01992     ? 
1 1 1    5   29    9 o   49.133   7.6786   15.853   4.6354  ?    13.356   5.5348   21.718   8.4829   43.293   9.7641   54.972   11.854 -11.67851 15.35721     ? 
1 1 1    5   29   10 o  144.400   5.1713  141.840   9.8948  ?   142.397   13.040  141.085   15.192  144.887   6.7099  143.912   7.8706 0.9751587 10.34256     ? 
1 1 1    5   29   11 o  191.419   5.4703  249.398   14.035  ?   236.276   19.616  263.161   20.088  186.219   7.8534  196.620   7.6171 -10.40082 10.94058     ? 
1 1 1    5   29   12 o  104.183   6.7930   76.711   8.9699  ?    82.172   11.258   67.218   14.843  109.859   7.6401   98.507   11.234 11.35215 13.58597     ? 
1 1 1    5   29   13 o  112.858   5.7037   87.154   8.6075  ?    93.180   12.036   80.845   12.315  116.955   7.6725  108.762   8.4416 8.192963 11.40732     ? 
1 1 1    5   29   14 f  145.268   5.2535  145.164   10.073  ?   153.193   13.352  134.557   15.346  150.206   6.6272  140.331   8.1532 9.874939 10.50691     ? 
1 1 1    5   29   15 o  115.893   5.7523   91.950   8.9373  ?    94.426   12.573   89.421   12.706  117.515   7.9770  114.271   8.2900 3.244438 11.50459     ? 
1 1 1    5   29   16 o  139.721   5.6664  133.553   10.596  ?   122.197   14.829  145.400   15.146  133.561   8.2776  145.882   7.7404 -12.32170 11.33282     ? 
1 1 1    5   29   17 o   73.353   6.2009   38.083   5.8964  ?    44.103   7.8571   30.323   8.9214   80.457   7.2806   66.249   10.040 14.20843 12.40190     ? 
1 1 1    5   29   18 o  135.986   4.9001  125.830   8.9340  ?   130.466   12.677  121.255   12.593  138.504   6.8237  133.468   7.0343 5.036392 9.800172     ? 
1 1 1    5   29   19 o  178.971   5.2604  218.299   12.462  ?   221.829   19.306  215.776   16.317  179.955   7.9982  177.986   6.8349 1.968491 10.52084     ? 
1 1 1    5   29   20 o   91.290   9.8724   63.823   8.6158  ?    55.648   20.249   65.631   9.5207   84.619   18.367   97.962   7.2458 -13.34270 19.74489     ? 
1 1 1    5   29   21 o  103.692   7.2586   81.148   8.7470  ?    62.238   16.019   89.182   10.441   93.175   12.818  114.208   6.8158 -21.03301 14.51713     ? 
1 1 1    5   29   22 o  122.796   5.2947  103.595   8.6784  ?   103.262   11.708  104.001   12.929  122.722   7.1128  122.869   7.8449 -0.1479416 10.58940     ? 
1 1 1    5   29   23 o   30.438   7.9227   5.2564   4.0884  ?    6.5552   6.9780   4.5775   5.0450   32.899   12.071   27.977   10.264 4.921906 15.84535     ? 
1 1 1    5   29   24 o   21.113   6.6054  -1.4228   3.7336  ?   -4.9062   6.1315   0.6298   4.7068   20.195   9.3859   22.031   9.2967 -1.835806 13.21073     ? 
1 1 1    5   29   25 o  167.973   5.7210  196.095   12.883  ?   189.769   17.901  202.893   18.556  165.173   8.0801  170.773   8.1012 -5.599899 11.44192     ? 
1 1 1    5   29   26 o   94.753   7.0014   65.003   8.5706  ?    69.536   11.026   58.083   13.624   99.820   8.2349   89.685   11.325 10.13564 14.00285     ? 
1 1 1    5   29   27 o   39.074   7.8751   11.283   4.3757  ?    13.266   6.1477   9.2464   6.2296   42.285   10.800   35.863   11.464 6.422611 15.75025     ? 
1 1 1    5   29   28 o   86.177   6.5918   52.140   7.3392  ?    51.340   9.2021   53.539   12.166   85.846   7.9918   86.508   10.485 -0.6617126 13.18362     ? 
1 1 1    5   29   29 o   46.943   8.1505   17.108   5.2203  ?    21.620   7.1341   11.908   7.6590   54.097   10.206   39.790   12.710 14.30616 16.30101     ? 
1 1 1    5   29   30 o   18.121   5.8352  -3.3037   3.2865  ?   -0.0246   4.4185  -7.3645   4.9171   20.454   8.8284   15.789   7.6326 4.665615 11.67039     ? 
1 1 1    5   29   31 o  133.195   5.5652  125.010   9.8459  ?   120.901   14.833  128.246   13.164  130.770   8.4568  135.620   7.2368 -4.850250 11.13050     ? 
1 1 1    5   29   32 o   54.720   8.1290   23.534   5.8632  ?    17.016   8.6617   29.046   7.9657   46.062   13.286   63.378   9.3705 -17.31668 16.25806     ? 
1 1 1    5   29   33 o  104.775   5.5505   78.447   7.7976  ?    75.931   10.868   81.116   11.194  103.033   7.8641  106.517   7.8352 -3.484314 11.10107     ? 
1 1 1    5   29   34 o   86.895   6.0041   54.820   6.9743  ?    59.010   9.7975   50.515   9.9303   90.586   8.0636   83.204   8.8980 7.382011 12.00817     ? 
1 1 1    5   29   35 o   38.739   8.4683   12.025   5.0548  ?    7.6953   7.0145   16.702   7.2907   32.401   12.064   45.077   11.888 -12.67604 16.93668     ? 
1 1 1    5   29   36 o   90.896   5.9523   60.537   7.2420  ?    65.843   10.420   55.580   10.072   94.960   8.1811   86.831   8.6480 8.128693 11.90456     ? 
1 1 1    5   29   37 o   37.467   8.4834   11.269   5.2610  ?    18.609   7.7385   4.9604   7.1738   46.310   12.264   28.624   11.724 17.68588 16.96674     ? 
1 1 1    5   30    0 o   34.240   12.396   11.395   6.4886  ?    11.464   7.2858   11.133   14.266   34.056   15.107   34.424   19.657 -0.000000 0.000000     ? 
1 1 1    5   30    1 o   95.352   5.8858   60.794   7.2786  ?    67.043   12.171   57.315   9.0815   98.905   9.1743   91.798   7.3757 7.107582 11.77151     ? 
1 1 1    5   30    2 o  142.170   5.1484  136.973   9.7306  ?   140.793   14.865  134.110   12.871  143.781   7.7081  140.559   6.8272 3.222458 10.29688     ? 
1 1 1    5   30    3 f  187.219   5.1009  237.896   12.692  ?   241.047   19.348  235.516   16.816  188.143   7.6672  186.296   6.7299 1.847061 10.20178     ? 
1 1 1    5   30    4 o  156.982   5.8906  168.931   11.685  ?   166.319   20.147  170.255   14.343  155.581   9.6544  158.384   6.7518 -2.802429 11.78112     ? 
1 1 1    5   30    5 o  208.684   5.1177  296.103   14.184  ?   296.360   21.618  295.909   18.796  208.562   7.7280  208.805   6.7112 -0.2436218 10.23534     ? 
1 1 1    5   30    6 f   76.970   5.9297   40.237   6.0527  ?    38.871   7.9271   42.146   9.3731   75.506   7.8272   78.434   8.9095 -2.927376 11.85937     ? 
1 1 1    5   30    7 o   64.620   6.6023   30.363   5.2152  ?    33.787   6.6002   24.671   8.5092   70.501   6.9797   58.740   11.209 11.76106 13.20460     ? 
1 1 1    5   30    8 o  134.932   5.5725  124.289   10.083  ?   123.264   14.092  125.364   14.433  134.380   7.8184  135.482   7.9426 -1.102081 11.14506     ? 
1 1 1    5   30    9 o  173.245   7.7318  205.782   15.498  ?   202.993   17.840  214.362   31.291  172.418   7.7141  174.071   13.402 -1.653732 15.46364     ? 
1 1 1    5   30   10 o  157.246   7.6270  175.341   11.794  ?   177.149   12.929  166.383   28.787  161.628   5.9640  152.864   14.040 8.764084 15.25400     ? 
1 1 1    5   30   11 o  200.639   7.5007  262.293   16.175  ?   251.353   17.954  309.424   37.267  192.149   6.9663  209.128   13.286 -16.97920 15.00143     ? 
1 1 1    5   30   12 o   87.642   9.9951   49.115   10.869  ?    35.589   13.083   79.236   19.524   69.561   14.493  105.724   13.768 -36.16300 19.99018     ? 
1 1 1    5   30   13 o  192.505   6.9467  255.672   17.936  ?   257.788   25.422  253.575   25.310  193.308   9.8048  191.701   9.8433 1.607269 13.89336     ? 
1 1 1    5   30   14 o  110.287   6.4176   83.365   9.4454  ?    80.862   12.658   86.509   14.188  108.539   8.6950  112.035   9.4412 -3.495758 12.83510     ? 
1 1 1    5   30   15 o  193.686   4.7736  255.481   12.401  ?   257.964   17.598  253.032   17.477  194.624   6.7414  192.747   6.7603 1.877518 9.547170     ? 
1 1 1    5   30   16 o  193.539   5.1914  257.102   13.315  ?   250.495   20.312  262.081   17.633  191.035   7.9269  196.044   6.7058 -5.008499 10.38284     ? 
1 1 1    5   30   17 o   89.690   5.8795   56.542   6.8990  ?    49.371   10.561   61.880   9.1122   84.311   9.3386   95.070   7.1459 -10.75936 11.75896     ? 
1 1 1    5   30   18 o  102.641   6.0007   73.936   8.1271  ?    61.651   11.820   84.952   11.192   94.094   9.3655  111.189   7.5048 -17.09554 12.00145     ? 
1 1 1    5   30   19 o   87.750   5.9353   53.024   6.8985  ?    54.685   10.694   51.839   9.0283   88.729   8.9855   86.772   7.7572 1.957802 11.87068     ? 
1 1 1    5   30   20 o   60.748   7.7826   28.579   5.7473  ?    20.277   9.4928   33.384   7.2213   51.893   13.507   69.602   7.7351 -17.70833 15.56521     ? 
1 1 1    5   30   21 o   81.850   5.6030   46.407   6.1250  ?    51.914   8.7585   41.136   8.5687   86.730   7.5290   76.970   8.2999 9.759872 11.20598     ? 
1 1 1    5   30   22 o   57.409   7.6436   24.580   5.5393  ?    21.331   8.8986   26.636   7.0778   53.067   12.676   61.750   8.5455 -8.683155 15.28726     ? 
1 1 1    5   30   23 o  124.813   5.8347  108.726   9.7493  ?   108.711   14.224  108.740   13.389  124.651   8.5074  124.976   7.9873 -0.3244858 11.66935     ? 
1 1 1    5   30   24 o  135.495   5.5689  127.123   9.9808  ?   124.812   13.031  130.403   15.525  134.384   7.2292  136.607   8.4728 -2.222412 11.13781     ? 
1 1 1    5   30   25 f   93.393   6.3873   60.925   7.9732  ?    56.881   10.741   65.890   11.900   90.026   8.8950   96.759   9.1688 -6.733284 12.77454     ? 
1 1 1    5   30   26 o   22.421   6.8141  -0.3742   3.8264  ?    2.3276   5.2456  -3.4466   5.5937   24.899   10.091   19.944   9.1599 4.954279 13.62827     ? 
1 1 1    5   30   27 o  130.378   5.6927  121.803   9.6990  ?   134.311   12.843  105.198   14.797  139.124   6.8823  121.632   9.0697 17.49142 11.38533     ? 
1 1 1    5   30   28 o   37.517   8.3637   10.451   4.7074  ?    9.2840   6.4612   11.772   6.8724   35.621   11.698   39.413   11.957 -3.791615 16.72749     ? 
1 1 1    5   30   29 o   96.722   5.8800   66.983   7.5110  ?    74.087   10.189   58.530   11.115  102.940   7.3796   90.505   9.1564 12.43465 11.76006     ? 
1 1 1    5   30   30 o   36.725   8.0192   9.1878   4.8040  ?    16.880   7.1805   2.9552   6.4635   46.429   11.572   27.021   11.106 19.40784 16.03849     ? 
1 1 1    5   30   31 o   56.239   7.8353   24.442   5.6920  ?    27.154   8.3559   22.095   7.7749   59.326   10.903   53.152   11.256 6.173927 15.67055     ? 
1 1 1    5   30   32 o   81.106   6.0840   48.070   6.5407  ?    55.912   9.2508   40.231   9.2491   88.312   7.8097   73.900   9.3310 14.41266 12.16796     ? 
1 1 1    5   30   33 o   44.002   8.4064   15.977   5.1642  ?    19.286   7.2955   12.653   7.3110   48.905   11.342   39.099   12.411 9.806423 16.81277     ? 
1 1 1    5   30   34 o   34.809   8.3038   9.4271   4.6894  ?    12.314   6.7758   6.7735   6.4966   38.731   11.897   30.887   11.588 7.843964 16.60756     ? 
1 1 1    5   30   35 o   35.351   8.6135   10.574   4.9509  ?    10.576   7.0360   10.572   6.9676   35.349   12.209   35.352   12.153 -0.2677917E-02 17.22694     ? 
1 1 1    5   31    0 o  191.596   8.8652  260.447   20.397  ?   268.753   24.462  241.500   36.947  198.289   9.2432  184.903   15.130 -0.000000 0.000000     ? 
1 1 1    5   31    1 o   58.028   6.9775   23.483   5.2822  ?    22.846   7.0567   24.295   7.9662   57.650   9.1259   58.405   10.557 -0.7552490 13.95503     ? 
1 1 1    5   31    2 f  169.464   5.1925  196.485   11.660  ?   201.176   15.455  190.286   17.766  172.048   6.6971  166.880   7.9372 5.167542 10.38505     ? 
1 1 1    5   31    3 o  125.800   8.2514  105.274   13.169  ?   126.642   23.483   95.472   15.905  134.054   13.060  117.545   10.088 16.50887 16.50275     ? 
1 1 1    5   31    4 o  252.947   8.0288  444.811   23.587  ?   446.723   46.902  444.164   27.289  250.947   13.934  254.947   7.9802 -4.000504 16.05766     ? 
1 1 1    5   31    5 o   80.503   8.4802   40.156   8.2309  ?    57.970   16.609   34.357   9.4763   90.479   13.686   70.527   10.018 19.95168 16.96048     ? 
1 1 1    5   31    6 f  181.336   6.2847  228.494   14.889  ?   212.560   23.408  239.321   19.296  175.428   9.9480  187.243   7.6830 -11.81538 12.56947     ? 
1 1 1    5   31    7 o  108.163   6.4809   78.128   9.1716  ?    70.451   11.545   91.261   15.100  101.368   8.4912  114.958   9.7932 -13.58955 12.96176     ? 
1 1 1    5   31    8 o   82.509   7.2852   47.814   7.7171  ?    49.475   9.7220   44.984   12.688   84.899   8.5374   80.119   11.807 4.780022 14.57033     ? 
1 1 1    5   31    9 o  105.607   6.1957   76.629   7.8628  ?    76.463   9.2628   77.056   14.874  106.009   6.5144  105.206   10.541 0.8031235 12.39139     ? 
1 1 1    5   31   10 o   60.707   7.3801   25.205   6.0094  ?    25.205   6.0094   0.0000   0.0000   60.707   7.3801  ?   ?       ?      ?     ? 
1 1 1    5   31   11 o   36.444   9.0158   8.5945   5.1324  ?    8.7414   6.1019   8.2392   9.4893   35.445   11.347   37.442   14.013 -1.996822 18.03152     ? 
1 1 1    5   31   12 o  267.180   5.3217  490.174   18.857  ?   492.122   24.919  487.563   28.846  268.266   6.9254  266.095   8.0821 2.171356 10.64337     ? 
1 1 1    5   31   13 o   90.057   5.9157   56.309   7.0130  ?    57.584   9.1527   54.496   10.914   91.571   7.4519   88.544   9.1897 3.027397 11.83135     ? 
1 1 1    5   31   14 o  159.479   5.5782  175.303   11.927  ?   177.144   16.689  173.381   17.053  160.406   7.7567  158.552   8.0186 1.853821 11.15637     ? 
1 1 1    5   31   15 o   88.888   7.6935   62.028   7.7723  ?    41.522   13.253   72.778   9.5957   74.700   13.733  103.076   6.9406 -28.37526 15.38706     ? 
1 1 1    5   31   16 o  120.516   6.0942   99.859   9.3144  ?   103.521   16.127   98.026   11.410  121.523   9.8940  119.508   7.1180 2.015007 12.18837     ? 
1 1 1    5   31   17 o  107.447   5.5874   79.569   7.9384  ?    81.622   12.364   78.129   10.355  108.361   8.5068  106.533   7.2464 1.827972 11.17483     ? 
1 1 1    5   31   18 o  165.515   4.8694  188.573   10.809  ?   186.385   15.358  190.721   15.214  164.518   6.9599  166.512   6.8119 -1.994034 9.738723     ? 
1 1 1    5   31   19 o   56.146   6.9749   22.636   5.1208  ?    22.528   6.9478   22.765   7.5768   56.579   9.1552   55.712   10.525 0.8673706 13.94976     ? 
1 1 1    5   31   20 o   93.001   5.6886   60.234   7.0424  ?    60.393   10.627   60.109   9.4038   92.896   8.5288   93.106   7.5301 -0.2108459 11.37729     ? 
1 1 1    5   31   21 o  151.106   5.4518  158.508   10.868  ?   157.717   16.925  159.063   14.177  150.320   8.3942  151.893   6.9588 -1.573212 10.90360     ? 
1 1 1    5   31   22 o  237.253   5.3806  389.159   16.903  ?   398.488   26.186  382.496   22.132  239.087   8.1655  235.419   7.0090 3.667465 10.76113     ? 
1 1 1    5   31   23 o  122.133   5.1723  103.685   8.4538  ?    95.304   11.893  112.245   12.019  116.985   7.5793  127.281   7.0402 -10.29546 10.34461     ? 
1 1 1    5   31   24 o  174.158   5.8229  214.076   13.558  ?   227.022   18.876  200.280   19.486  180.018   7.8177  168.298   8.6320 11.71992 11.64588     ? 
1 1 1    5   31   25 o   89.883   6.5989   57.066   7.9109  ?    50.305   10.595   65.585   11.892   83.882   9.4170   95.884   9.2469 -12.00265 13.19786     ? 
1 1 1    5   31   26 f  126.810   6.5444  116.788   10.840  ?   126.184   14.240  103.844   16.715  134.014   7.9222  119.605   10.419 14.40812 13.08877     ? 
1 1 1    5   31   27 o   41.855   8.3789   13.508   4.8897  ?    12.752   6.5265   14.476   7.3825   40.674   11.468   43.036   12.219 -2.361431 16.75783     ? 
1 1 1    5   31   28 o   36.232   7.7705   10.170   4.1549  ?    11.832   5.7653   8.3728   5.9932   39.021   10.697   33.443   11.274 5.578529 15.54108     ? 
1 1 1    5   31   29 o   86.547   6.1985   54.393   7.1668  ?    54.270   10.593   54.496   9.7326   86.148   9.1673   86.946   8.3455 -0.7984772 12.39708     ? 
1 1 1    5   31   30 o   90.480   5.9948   59.965   7.1863  ?    70.092   10.181   49.912   10.145   98.780   7.6844   82.181   9.2032 16.59996 11.98954     ? 
1 1 1    5   31   31 o   21.177   6.6321  -0.8862   3.8037  ?    1.3093   5.3307  -3.1634   5.4291   23.088   9.8250   19.266   8.9112 3.822189 13.26423     ? 
1 1 1    5   31   32 o   48.788   8.3271   19.644   5.4041  ?    17.629   7.7793   21.524   7.5128   45.827   12.369   51.749   11.152 -5.922131 16.65413     ? 
1 1 1    5   31   33 o   35.495   8.8356   10.674   5.2749  ?    8.4595   7.2908   13.108   7.6414   32.519   12.261   38.471   12.726 -5.952549 17.67128     ? 
1 1 1    5   32    0 f   30.972   10.866   10.066   6.2527  ?    0.5359   12.127   13.516   7.2973   24.338   15.755   37.605   14.968 0.000000 0.000000     ? 
1 1 1    5   32    1 o   76.194   6.1745   40.174   6.3094  ?    39.321   8.8975   41.037   8.9485   75.361   8.8023   77.026   8.6613 -1.665398 12.34903     ? 
1 1 1    5   32    2 o  101.277   5.7547   70.706   7.8167  ?    71.031   11.007   70.374   11.103  101.531   8.0823  101.022   8.1940 0.5086365 11.50932     ? 
1 1 1    5   32    3 o  150.320   5.4862  155.482   11.056  ?   160.428   15.596  150.488   15.675  152.794   7.6101  147.845   7.9044 4.949356 10.97239     ? 
1 1 1    5   32    4 o   75.916   6.8133   39.982   6.8974  ?    38.311   9.1971   42.130   10.427   74.231   9.2372   77.601   10.018 -3.370033 13.62653     ? 
1 1 1    5   32    5 o  150.564   6.0610  154.791   11.469  ?   150.933   13.903  163.009   20.292  148.452   6.9825  152.676   9.9089 -4.224121 12.12193     ? 
1 1 1    5   32    6 o  118.295   6.9606  100.335   10.508  ?   107.451   13.304   88.533   17.133  124.858   7.9440  111.732   11.432 13.12581 13.92119     ? 
1 1 1    5   32    7 f  141.553   7.9918  145.419   12.048  ?   148.015   13.548  135.609   26.340  147.035   6.8697  136.070   14.432 10.96443 15.98357     ? 
1 1 1    5   32    8 o   95.590   8.0755   62.671   7.9228  ?    61.487   8.7260   68.229   18.905   94.769   6.8648   96.410   14.619 -1.641479 16.15092     ? 
1 1 1    5   32    9 o  181.460   7.8597  242.378   14.026  ?   247.564   15.440  217.897   33.546  190.585   6.0401  172.335   14.513 18.25090 15.71950     ? 
1 1 1    5   32   10 o  161.874   7.6035  185.678   12.343  ?   186.122   13.580  183.565   29.600  165.178   6.1295  158.570   13.917 6.608353 15.20707     ? 
1 1 1    5   32   11 o  110.839   5.9099   83.358   8.0854  ?    80.646   9.6366   89.807   14.861  108.526   6.6201  113.151   9.7918 -4.625374 11.81972     ? 
1 1 1    5   32   12 o   60.904   7.6997   26.822   6.1095  ?    22.585   8.5435   31.256   8.7400   55.151   11.899   66.656   9.7757 -11.50494 15.39946     ? 
1 1 1    5   32   13 o  100.646   6.0743   70.822   8.1657  ?    78.249   11.574   63.462   11.522  106.114   8.1317   95.177   9.0257 10.93628 12.14858     ? 
1 1 1    5   32   14 o   69.229   6.5313   33.432   5.9793  ?    32.025   7.7648   35.483   9.3724   67.687   8.5526   70.772   9.8734 -3.085052 13.06259     ? 
1 1 1    5   32   15 o   83.797   6.5362   49.460   7.3429  ?    48.611   10.196   50.374   10.583   83.092   9.1486   84.502   9.3376 -1.410316 13.07244     ? 
1 1 1    5   32   16 o  250.993   4.9209  434.733   16.565  ?   429.159   23.461  440.274   23.392  249.332   7.0151  252.654   6.9027 -3.322540 9.841713     ? 
1 1 1    5   32   17 o   51.390   7.1396   19.229   4.8051  ?    16.710   6.9507   21.536   6.6501   47.383   11.126   55.398   8.9497 -8.014400 14.27920     ? 
1 1 1    5   32   18 o  220.818   4.8842  336.089   14.465  ?   339.926   20.578  332.341   20.339  222.062   6.9089  219.574   6.9058 2.488556 9.768455     ? 
1 1 1    5   32   19 o   43.500   7.9067   13.938   4.8672  ?    20.430   7.0856   8.1387   6.6973   52.645   10.403   34.356   11.909 18.28845 15.81330     ? 
1 1 1    5   32   20 o   18.666   6.1865  -3.3945   3.3794  ?   -6.5418   6.9713  -2.4277   3.8638   20.663   9.7326   16.669   7.6398 3.994259 12.37297     ? 
1 1 1    5   32   21 o   36.942   8.5600   8.8760   4.7794  ?    14.630   8.2106   5.9272   5.8779   43.480   13.042   30.404   11.091 13.07605 17.12008     ? 
1 1 1    5   32   22 o   67.955   6.5235   33.008   5.9287  ?    30.555   8.4384   35.398   8.3314   65.271   9.6386   70.639   8.7932 -5.367897 13.04696     ? 
1 1 1    5   32   23 o  111.209   6.4147   89.117   9.4412  ?    98.962   12.914   77.814   13.837  118.533   8.1229  103.885   9.9303 14.64782 12.82934     ? 
1 1 1    5   32   24 o  109.820   6.0206   85.288   8.7445  ?    82.361   11.380   89.508   13.665  108.012   7.8547  111.628   9.1266 -3.616447 12.04122     ? 
1 1 1    5   32   25 o  110.300   6.6033   88.601   9.6612  ?    86.797   12.718   91.063   14.855  109.622   8.6499  110.978   9.9796 -1.355850 13.20653     ? 
1 1 1    5   32   26 o   78.673   6.4658   45.558   6.7573  ?    40.524   9.8069   50.108   9.3239   73.957   9.8862   83.390   8.3360 -9.432411 12.93158     ? 
1 1 1    5   32   27 o   56.840   8.3067   25.013   6.0395  ?    29.668   9.5766   21.939   7.7823   60.936   12.143   52.743   11.338 8.193005 16.61335     ? 
1 1 1    5   32   28 o  124.584   6.3341  115.001   10.150  ?   114.379   16.776  115.360   12.748  122.567   10.204  126.601   7.5072 -4.033737 12.66827     ? 
1 1 1    5   32   29 o   50.974   8.1485   21.081   5.4208  ?    20.236   8.1066   21.764   7.2905   49.431   12.281   52.517   10.713 -3.086269 16.29696     ? 
1 1 1    5   32   30 o   47.434   8.5217   18.967   5.7302  ?    26.918   8.2577   11.584   7.9581   57.811   11.052   37.057   12.974 20.75379 17.04341     ? 
1 1 1    5   32   31 o   23.193   7.3433  -1.3623   4.9520  ?   -6.6871   7.2335   3.3345   6.7936   19.950   9.5437   26.436   11.163 -6.486511 14.68661     ? 
1 1 1    5   33    0 o  157.103   7.0259  172.903   14.552  ?   187.254   20.035  156.879   21.170  164.563   9.1412  149.643   10.672 -0.000000 0.000000     ? 
1 1 1    5   33    1 o   58.417   6.5613   24.336   4.9794  ?    20.903   7.0354   27.782   7.0484   53.621   10.154   63.214   8.3129 -9.593426 13.12269     ? 
1 1 1    5   33    2 o  121.941   5.2879  102.025   8.6099  ?    95.840   11.530  109.821   12.945  117.878   7.2923  126.003   7.6596 -8.125351 10.57577     ? 
1 1 1    5   33    3 f  195.235   5.8820  261.708   14.568  ?   254.531   17.815  276.195   25.310  192.345   6.9051  198.124   9.5243 -5.778259 11.76404     ? 
1 1 1    5   33    4 o   72.545   6.9316   35.707   6.4412  ?    32.524   7.8709   42.161   11.208   68.265   8.5962   76.825   10.876 -8.560555 13.86323     ? 
1 1 1    5   33    5 o  105.518   6.7650   78.767   9.3858  ?    79.948   12.205   77.057   14.683  107.033   8.5015  104.004   10.525 3.028618 13.52997     ? 
1 1 1    5   33    6 o   77.575   6.7396   42.071   6.7497  ?    41.027   8.4348   43.929   11.255   76.751   8.1934   78.399   10.703 -1.647644 13.47925     ? 
1 1 1    5   33    7 o   89.790   6.8407   57.283   8.0702  ?    58.444   10.497   55.606   12.620   91.412   8.5612   88.167   10.672 3.245476 13.68130     ? 
1 1 1    5   33    8 o   32.420   8.3540   6.9993   4.6407  ?    9.2133   5.1174  -3.2520   11.012   35.500   10.204   29.341   13.230 6.158655 16.70790     ? 
1 1 1    5   33    9 o   44.301   7.9549   15.261   4.7102  ?    17.313   5.8843   11.602   7.8586   48.848   9.3210   39.754   12.894 9.094883 15.90985     ? 
1 1 1    5   33   10 o  148.662   5.3581  153.326   10.571  ?   153.531   13.993  153.052   16.135  149.142   6.9949  148.182   8.1182 0.9605865 10.71611     ? 
1 1 1    5   33   11 o  186.105   5.2307  238.381   12.936  ?   230.158   17.047  249.543   19.861  182.678   6.9573  189.533   7.8125 -6.855560 10.46131     ? 
1 1 1    5   33   12 o  104.763   6.6768   83.369   8.1788  ?    92.158   9.8208   63.479   14.774  115.899   6.3175   93.627   11.765 22.27208 13.35368     ? 
1 1 1    5   33   13 o  228.901   5.2772  362.160   16.038  ?   358.156   21.187  367.533   24.545  227.918   6.9305  229.883   7.9602 -1.964722 10.55447     ? 
1 1 1    5   33   14 o   69.564   7.2553   37.804   5.9401  ?    44.705   7.4963   26.160   9.7380   80.460   6.9462   58.668   12.740 21.79136 14.51051     ? 
1 1 1    5   33   15 o  182.237   5.0854  231.745   11.975  ?   235.550   15.132  225.367   19.589  185.114   6.0945  179.361   8.1426 5.753067 10.17080     ? 
1 1 1    5   33   16 o   38.603   8.0984   10.984   4.5525  ?    13.994   6.7040   8.4081   6.2018   42.932   11.437   34.275   11.469 8.657330 16.19684     ? 
1 1 1    5   33   17 o  131.036   5.6679  122.302   9.7780  ?   132.978   13.062  108.693   14.747  138.311   7.0409  123.761   8.8840 14.54990 11.33575     ? 
1 1 1    5   33   18 o   96.164   6.7458   66.656   8.6252  ?    61.512   12.702   71.059   11.750   92.212   10.269  100.115   8.7499 -7.903168 13.49154     ? 
1 1 1    5   33   19 o  171.890   5.8974  209.303   13.539  ?   194.988   19.561  222.467   18.757  165.743   8.7988  178.037   7.8549 -12.29433 11.79484     ? 
1 1 1    5   33   20 o   97.789   10.142   79.834   10.711  ?    63.435   20.488   86.002   12.565   85.482   18.413  110.096   8.5086 -24.61323 20.28368     ? 
1 1 1    5   33   21 o   18.679   6.2300  -6.2476   3.7707  ?   -8.7403   4.6341  -1.3640   6.4864   14.313   7.0254   23.045   10.291 -8.732863 12.46005     ? 
1 1 1    5   33   22 o  122.547   7.1696  111.231   11.290  ?   110.124   14.114  113.199   18.812  123.473   8.5223  121.622   11.532 1.851555 14.33927     ? 
1 1 1    5   33   23 o   24.003   7.9372  -3.2064   4.9784  ?   -3.0384   5.5310  -3.9234   11.426   19.771   9.0906   28.236   13.014 -8.465004 15.87434     ? 
1 1 1    5   33   24 o   99.970   6.3384   71.521   8.2914  ?    65.979   10.476   80.813   13.565   95.616   8.1685  104.325   9.6943 -8.708199 12.67688     ? 
1 1 1    5   33   25 o   82.490   6.8514   51.345   7.5197  ?    57.868   10.614   44.771   10.656   88.428   8.9485   76.552   10.378 11.87590 13.70286     ? 
1 1 1    5   33   26 f   48.167   8.5118   19.222   5.4930  ?    17.592   8.1125   20.601   7.4645   45.682   12.753   50.651   11.277 -4.969105 17.02365     ? 
1 1 1    5   33   27 o   82.336   6.6196   52.251   7.0613  ?    41.584   10.516   61.008   9.5289   73.074   10.730   91.598   7.7559 -18.52383 13.23921     ? 
1 1 1    5   33   28 o   40.011   8.6032   13.964   5.0407  ?    12.820   7.0804   15.141   7.1777   38.342   12.218   41.680   12.115 -3.338493 17.20650     ? 
1 1 1    5   34    0 o  115.279   7.4471   94.491   11.211  ?    89.691   16.533   98.579   15.254  112.060   11.260  118.496   9.7492 0.000000 0.000000     ? 
1 1 1    5   34    1 o  107.641   6.2007   80.157   8.5259  ?    77.885   10.505   84.541   14.593  106.103   7.3816  109.178   9.9652 -3.074715 12.40139     ? 
1 1 1    5   34    2 o  132.606   5.4931  122.897   9.6000  ?   127.132   12.609  117.056   14.808  135.805   6.9220  129.406   8.5312 6.399139 10.98612     ? 
1 1 1    5   34    3 o  130.566   5.7683  118.885   10.083  ?   120.908   13.924  116.655   14.621  131.904   7.8703  129.228   8.4351 2.675949 11.53654     ? 
1 1 1    5   34    4 o   95.914   5.4278   63.848   6.9613  ?    70.406   9.9576   57.578   9.7358  100.862   7.3604   90.966   7.9794 9.896492 10.85566     ? 
1 1 1    5   34    5 o   99.825   5.8077   70.287   7.6548  ?    75.099   10.216   64.127   11.559  104.166   7.3121   95.484   9.0250 8.682297 11.61545     ? 
1 1 1    5   34    6 o  111.477   5.6063   86.102   8.3265  ?    82.726   11.066   90.506   12.641  109.161   7.5580  113.792   8.2825 -4.630058 11.21259     ? 
1 1 1    5   34    7 o   70.680   6.5824   34.936   6.1997  ?    31.547   8.2182   39.412   9.4445   66.805   9.1714   74.555   9.4444 -7.749893 13.16483     ? 
1 1 1    5   34    8 o  121.699   5.1215  102.812   8.3590  ?   103.364   11.923  102.278   11.722  121.995   7.2865  121.402   7.1989 0.5926895 10.24293     ? 
1 1 1    5   34    9 o   38.248   8.5169   10.255   4.7821  ?    8.0121   6.0233   14.080   7.8654   33.626   11.303   42.870   12.744 -9.244469 17.03377     ? 
1 1 1    5   34   10 o   31.094   7.6329   5.9535   4.4489  ?    10.683   5.7060  -1.3782   7.1048   37.785   10.747   24.403   10.842 13.38192 15.26585     ? 
1 1 1    5   34   11 o   83.119   6.1700   48.150   6.8208  ?    41.089   9.0522   57.425   10.374   76.108   8.8675   90.131   8.5816 -14.02274 12.34002     ? 
1 1 1    5   34   12 o  117.944   6.2142   96.615   9.4623  ?    91.417   11.752  106.195   15.955  114.290   7.6663  121.598   9.7822 -7.308113 12.42840     ? 
1 1 1    5   34   13 o  143.600   9.3477  155.516   17.838  ?   150.171   23.554  162.703   27.316  141.730   12.390  145.469   14.000 -3.738571 18.69537     ? 
1 1 1    5   34   14 o   65.406   13.183   37.581   12.173  ?    33.713   17.028   41.626   17.410   61.725   18.842   69.087   18.443 -7.361965 26.36596     ? 
1 1 1    5   34   15 o  109.922   5.4037   83.138   7.7507  ?    78.253   9.7675   91.443   12.736  106.103   6.8633  113.741   8.3483 -7.638145 10.80739     ? 
1 1 1    5   34   16 o   72.606   6.8327   37.662   6.6100  ?    32.662   8.8400   44.002   9.9549   67.121   9.8191   78.091   9.5041 -10.97063 13.66541     ? 
1 1 1    5   34   17 o   56.631   9.4493   25.318   6.7268  ?    27.987   11.831   24.044   8.1773   57.470   15.137   55.792   11.314 1.677811 18.89865     ? 
1 1 1    5   34   18 o  104.264   6.2420   80.126   8.4240  ?    73.294   13.401   84.588   10.832   99.345   10.057  109.183   7.3963 -9.837692 12.48406     ? 
1 1 1    5   34   19 o  125.011   5.3276  111.215   8.9296  ?   108.159   12.660  114.241   12.597  123.179   7.6623  126.843   7.4042 -3.664719 10.65525     ? 
1 1 1    5   34   20 o  136.276   6.6192  136.743   11.997  ?   135.331   18.069  137.857   16.043  134.806   9.9930  137.747   8.6831 -2.940323 13.23841     ? 
1 1 1    5   34   21 o   97.669   7.5660   74.203   9.4655  ?    78.716   12.079   67.021   15.237  103.641   8.6889   91.698   12.389 11.94277 15.13205     ? 
1 1 1    5   34   22 o   26.899   7.9307   3.2227   4.6477  ?    4.6782   5.5303  -0.2776   8.5762   27.399   10.591   26.400   11.807 0.9989777 15.86148     ? 
1 1 1    5   34   23 o   58.902   8.2730   29.297   6.3042  ?    37.964   8.4903   18.646   9.4117   71.671   8.8320   46.134   13.992 25.53656 16.54597     ? 
1 1 1    5   34   24 o   60.099   8.2304   29.344   6.3891  ?    26.949   8.8018   32.011   9.2890   57.257   11.851   62.940   11.424 -5.682613 16.46090     ? 
1 1 1    5   34   25 o   52.700   8.5969   23.954   5.9623  ?    22.138   8.5091   25.705   8.3569   50.146   12.651   55.254   11.643 -5.107948 17.19380     ? 
1 1 1    5   35    0 o  149.871   9.7375  171.281   17.579  ?   141.824   29.186  188.052   22.022  136.255   16.632  163.486   10.132 -0.000000 0.000000     ? 
1 1 1    5   35    1 o   45.466   8.8684   15.429   6.1365  ?    6.6963   8.4990   24.940   8.8694   33.755   13.107   57.177   11.950 -23.42120 17.73681     ? 
1 1 1    5   35    2 o   28.264   7.9820   3.1382   4.5347  ?    6.3407   7.2218   1.0535   5.8267   32.180   12.186   24.348   10.313 7.832327 15.96394     ? 
1 1 1    5   35    3 o   48.853   9.0065   18.730   5.9975  ?    16.219   8.8187   20.890   8.1806   45.488   13.487   52.219   11.940 -6.731632 18.01291     ? 
1 1 1    5   35    4 o  104.652   5.8294   77.096   8.1135  ?    76.432   10.787   77.961   12.313  104.459   7.6987  104.846   8.7553 -0.3868484 11.65871     ? 
1 1 1    5   35    5 f  128.611   6.0060  121.085   9.9404  ?   144.696   13.348   91.689   14.894  144.330   6.8952  112.893   9.8359 31.43694 12.01206     ? 
1 1 1    5   35    6 o   43.966   9.4773   15.167   6.2337  ?    11.477   9.2168   18.279   8.4628   39.535   13.953   48.397   12.829 -8.862846 18.95456     ? 
1 1 1    5   35    7 o   79.667   6.0908   45.420   6.3736  ?    35.254   8.9849   55.718   9.0427   70.105   9.5552   89.229   7.5556 -19.12344 12.18154     ? 
1 1 1    5   35    8 o   81.977   6.4172   48.480   6.9199  ?    44.689   10.595   51.299   9.1383   78.591   10.051   85.364   7.9811 -6.772774 12.83436     ? 
1 1 1    5   35    9 o   24.002   7.4728  -1.3016   4.5004  ?   -3.2107   5.6048   2.1630   7.5505   20.019   9.1848   27.985   11.790 -7.966759 14.94557     ? 
1 1 1    5   35   10 o   81.594   6.1975   47.434   6.5671  ?    46.855   8.3055   48.401   10.727   81.569   7.5913   81.620   9.7984 -0.5014801E-01 12.39499     ? 
1 1 1    5   35   11 o   47.121   7.8774   18.759   5.2438  ?    24.674   6.6264   8.8472   8.5775   58.702   8.4158   35.539   13.319 23.16308 15.75480     ? 
1 1 1    5   35   12 o   66.784   6.7489   32.337   5.8709  ?    31.151   7.4215   34.320   9.5971   65.806   8.4081   67.762   10.559 -1.955521 13.49788     ? 
1 1 1    5   35   13 o  141.346   6.0296  142.412   10.501  ?   139.285   12.558  149.683   19.146  140.809   6.6489  141.882   10.061 -1.073227 12.05928     ? 
1 1 1    5   35   14 o   31.384   8.4852   6.0345   5.1952  ?    9.3863   7.0812   2.1270   7.6456   35.192   12.243   27.577   11.752 7.614738 16.97037     ? 
1 1 1    5   35   15 o   58.394   9.2008   27.595   7.0045  ?    30.460   10.420   25.234   9.4611   61.154   13.098   55.634   12.925 5.520168 18.40164     ? 
1 1 1    5   35   16 o   49.012   8.7969   20.180   5.9451  ?    24.617   7.9849   14.659   8.9057   56.138   10.998   41.887   13.733 14.25141 17.59377     ? 
1 1 1    5   35   17 o   99.673   6.8983   74.839   9.0983  ?    61.427   12.728   88.854   13.011   89.544   10.597  109.802   8.8342 -20.25805 13.79668     ? 
1 1 1    5   35   18 o   56.565   8.0209   25.994   5.9294  ?    32.396   8.2182   19.043   8.5633   65.847   9.3050   47.282   13.067 18.56528 16.04180     ? 
1 1 1    5   35   19 o   53.613   8.3764   22.960   5.7806  ?    20.899   7.4667   26.044   9.1327   51.076   11.207   56.151   12.452 -5.074013 16.75274     ? 
1 1 1    5   35   20 o   40.700   9.6390   13.829   6.0117  ?    12.043   7.5219   16.988   10.002   37.974   12.629   43.426   14.565 -5.452606 19.27801     ? 
1 1 1    5   35   21 o   99.990   6.5012   76.156   8.7155  ?    73.356   12.235   79.041   12.418   97.971   9.3110  102.009   9.0756 -4.037506 13.00237     ? 
1 1 1    5   35   22 o   29.965   8.1206   5.8133   4.6092  ?    2.5794   5.9176   10.802   7.3497   24.682   10.420   35.249   12.458 -10.56726 16.24111     ? 
1 1 1    5   36    0 o   26.134   10.131   6.5964   6.0524  ?    11.462   7.4215  -3.0662   10.458   32.495   15.218   19.773   13.377 -0.000000 0.000000     ? 
1 1 1    5   36    1 o   23.773   7.3892  -0.4359   4.5364  ?   -1.9696   6.0635   1.5140   6.8368   21.631   9.7795   25.915   11.080 -4.283688 14.77835     ? 
1 1 1    5   36    2 o   52.055   9.8388   22.989   7.0764  ?    19.493   10.442   25.959   9.6233   47.649   14.790   56.461   12.979 -8.812290 19.67758     ? 
1 1 1    5   36    3 o  109.267   6.3562   87.039   9.3071  ?    87.108   13.445   86.975   12.897  109.115   9.1864  109.420   8.7874 -0.3051910 12.71249     ? 
1 1 1    5   36    4 o   34.685   8.7970   8.2426   5.1320  ?    12.350   8.3252   5.7250   6.5176   39.285   13.288   30.084   11.532 9.200651 17.59401     ? 
1 1 1    5   36    5 o   30.985   8.2094   6.0554   4.9959  ?   -0.3301   8.2137   9.8049   6.2940   26.342   11.682   35.628   11.537 -9.285378 16.41888     ? 
1 1 1    5   36    6 o   81.011   10.814   59.982   9.3787  ?    46.007   19.256   64.328   10.738   67.661   19.895   94.360   8.4846 -26.69917 21.62864     ? 
1 1 1    5   36    7 o   57.355   8.0936   24.675   5.9019  ?    32.106   9.5824   20.134   7.4915   64.091   11.573   50.620   11.318 13.47106 16.18711     ? 
1 1 1    5   36    8 o   98.631   6.5575   74.709   8.1453  ?    56.840   12.777   86.942   10.572   86.454   11.019  110.809   7.1131 -24.35466 13.11501     ? 
1 1 1    5   36    9 o   39.720   9.2450   12.555   5.5477  ?    14.094   9.2312   11.685   6.9411   41.195   13.992   38.244   12.088 2.950375 18.48996     ? 
1 1 1    5   36   10 o   92.216   6.4251   62.340   7.9073  ?    59.095   10.572   66.460   11.913   89.788   8.7781   94.645   9.3846 -4.857018 12.85016     ? 
1 1 1    5   36   11 o   32.957   8.8985   7.5091   5.6741  ?    3.6521   8.4316   10.702   7.6710   29.399   12.426   36.515   12.741 -7.116333 17.79706     ? 
1 1 1    5   36   12 o   46.678   9.0743   18.328   5.8590  ?    16.638   8.0232   20.258   8.5760   44.387   12.782   48.969   12.883 -4.582596 18.14851     ? 
1 1 1    5   36   13 o   93.964   6.4107   65.259   8.0538  ?    61.241   10.871   70.149   11.991   90.929   8.9130   97.000   9.2167 -6.070732 12.82145     ? 
1 1 1    5   36   14 o  114.304   6.2162   93.126   8.8452  ?    87.582   10.582  105.979   16.113  110.654   7.1299  117.953   10.185 -7.299263 12.43240     ? 
1 1 1    5   36   15 o   30.756   7.4030   0.2419   4.5885  ?   -8.7438   5.6787   17.143   7.7882   16.413   7.9961   45.099   12.461 -28.68634 14.80597     ? 
1 1 1    5   36   16 o   36.646   8.8085   11.314   5.1208  ?    11.742   6.4401   10.579   8.4444   37.543   11.609   35.748   13.251 1.795776 17.61690     ? 
1 1 1    5   36   17 o   59.221   8.7914   30.212   6.7554  ?    30.099   9.3507   30.335   9.7703   59.416   12.143   59.027   12.716 0.3890419 17.58274     ? 
1 1 1    5   36   18 o   32.205   9.0952   7.2994   6.1386  ?    2.7273   8.4484   12.413   8.9345   27.507   12.036   36.904   13.640 -9.397041 18.19040     ? 
1 1 1    5   37    0 o   23.745   10.453   2.4961   7.1259  ?    9.7357   10.351  -4.0258   9.8246   29.064   16.682   18.426   12.602 0.000000 0.000000     ? 
1 1 1    5   37    1 o  134.928   5.9684  133.484   10.800  ?   136.094   15.308  130.897   15.239  136.335   8.3714  133.521   8.5091 2.814163 11.93673     ? 
1 1 1    5   37    2 o   90.326   6.3457   61.359   7.5150  ?    54.174   11.382   66.912   10.006   84.477   10.045   96.175   7.7567 -11.69792 12.69130     ? 
1 1 1    5   37    3 o  104.995   6.1365   82.432   8.4534  ?    90.674   11.308   71.992   12.727  112.217   7.5131   97.773   9.7045 14.44397 12.27291     ? 
1 1 1    5   37    4 o   28.108   7.9549   4.1278   4.6107  ?    1.8199   6.2995   6.7906   6.7666   25.089   10.679   31.127   11.793 -6.037495 15.90979     ? 
1 1 1    5   37    5 o   49.379   8.2177   19.834   5.3540  ?    19.059   7.6346   20.584   7.5102   48.205   11.884   50.553   11.353 -2.348656 16.43534     ? 
1 1 1    5   37    6 o  128.581   5.2231  118.911   9.0072  ?   121.201   12.811  116.673   12.667  129.841   7.3559  127.321   7.4172 2.520012 10.44626     ? 
1 1 1    5   37    7 o   40.181   8.4955   13.479   5.0145  ?    10.937   7.3026   15.748   6.8979   36.559   12.444   43.803   11.569 -7.244194 16.99109     ? 
1 1 1    5   37    8 o   63.790   7.3028   32.074   5.9640  ?    26.359   8.6571   37.236   8.2281   56.738   11.762   70.841   8.6595 -14.10254 14.60561     ? 
1 1 1    5   37    9 o  156.328   5.6501  180.383   11.650  ?   174.908   17.952  184.368   15.313  152.895   8.7538  159.762   7.1461 -6.867004 11.30027     ? 
1 1 1    5   37   10 o   90.974   6.2277   62.364   7.5283  ?    63.556   11.461   61.459   9.9843   91.046   9.3850   90.901   8.1889 0.1452179 12.45532     ? 
1 1 1    5   37   11 o   75.003   6.6527   41.344   6.5234  ?    32.619   8.2455   55.941   10.666   64.880   9.4750   85.126   9.3412 -20.24638 13.30539     ? 
1 1 1    5   37   12 o   73.064   7.1775   43.297   6.4754  ?    46.041   8.2227   38.817   10.507   78.682   7.7914   67.445   12.057 11.23661 14.35510     ? 
1 1 1    6    0    0 o  173.981   8.8570  206.176   20.421   0.0000  203.455   28.832  208.914   28.929  172.797   12.594  175.165   12.458 0.000000 0.000000  0.63 
1 1 1    6    0    1 o  244.804   6.4404  403.662   21.078  270.000  411.710   29.866  395.674   29.753  247.254   9.0328  242.354   9.1828 0.000000 0.000000  0.26 
1 1 1    6    0    2 o  534.337   9.5230  1926.50   59.022  180.000  1933.85   68.240  1904.67  117.590  536.682   9.4865  531.992   16.515 -0.000000 0.000000  0.98 
1 1 1    6    0    3 f  514.787   9.3839  1793.98   56.028  270.000  1806.67   64.834  1756.55  111.342  518.727   9.3252  510.848   16.287 -0.000000 0.000000  0.38 
1 1 1    6    0    4 o  618.038   8.8863  2565.64   73.591  180.000  2609.93  104.535  2522.12  103.616  623.336   12.514  612.739   12.620 0.000000 0.000000  1.00 
1 1 1    6    0    5 o  1334.22   15.587 11962.21  278.759  270.000 11827.85  392.486 12098.99  395.987  1326.65   22.071  1341.79   22.016 -0.000000 0.000000  1.00 
1 1 1    6    0    6 o  626.831   10.974  2632.74   86.813  180.000  2615.23  106.111  2668.18  150.972  623.942   12.691  629.720   17.907 -0.000000 0.000000  0.95 
1 1 1    6    0    7 o  597.077   12.338  2394.99   98.716  270.000  2394.99   98.716   0.0000   0.0000  597.077   12.338  597.077   12.338 -0.000000 0.000000  1.00 
1 1 1    6    0    8 o  533.019   10.083  1909.34   67.832  360.000  1906.53   83.050  1914.97  117.567  532.680   11.636  533.358   16.470 -0.000000 0.000000  0.74 
1 1 1    6    0    9 o  625.349   12.708  2631.64  106.371  270.000  2554.15  149.154  2711.85  151.741  615.945   18.089  634.753   17.855 0.000000 0.000000  1.00 
1 1 1    6    0   10 o  347.649   8.5857  810.562   37.615  180.000  803.697   45.964  824.482   65.448  345.671   9.9322  349.628   14.007 0.000000 0.000000  0.96 
1 1 1    6    0   11 o  199.756   7.7544  269.033   19.500  270.000  273.785   33.678  266.636   23.917  200.776   12.620  198.736   9.0145 -0.000000 0.000000  0.48 
1 1 1    6    0   12 o  737.632   12.136  3648.80  113.056   0.0000  3704.36  196.450  3621.29  138.242  741.367   19.788  733.898   14.055 -0.000000 0.000000  1.00 
1 1 1    6    0   13 o  157.941   6.2934  169.025   13.229  270.000  175.319   18.760  162.798   18.658  160.921   8.7506  154.961   9.0475 0.000000 0.000000  0.08 
1 1 1    6    0   14 o  234.986   6.4890  372.332   20.381   0.0000  369.612   28.766  375.075   28.882  234.118   9.1927  235.854   9.1611 -0.000000 0.000000  0.73 
1 1 1    6    0   15 o  366.833   7.1418  905.558   35.076  270.000  923.247   49.780  888.115   49.432  370.407   10.036  363.259   10.163 0.000000 0.000000  0.92 
1 1 1    6    0   16 o  130.299   6.3370  115.575   10.953  360.000  113.167   15.445  118.011   15.536  128.898   9.0355  131.700   8.8877 -0.000000 0.000000  0.32 
1 1 1    6    0   17 o  418.925   7.4770  1180.98   41.953   90.000  1175.78   59.309  1186.19   59.350  417.997   10.594  419.852   10.554 0.000000 0.000000  0.79 
1 1 1    6    0   18 o  255.533   6.6035  440.166   22.565  360.000  441.331   31.935  439.005   31.888  255.873   9.3332  255.194   9.3444 0.000000 0.000000  1.00 
1 1 1    6    0   19 o  620.171   8.9695  2587.05   74.536  270.000  2628.19  105.908  2546.68  104.919  625.067   12.644  615.275   12.726 0.000000 0.000000  1.00 
1 1 1    6    0   20 f  176.096   6.4297  209.863   15.084   0.0000  219.251   21.407  200.605   21.258  180.070   8.9131  172.122   9.2694 0.000000 0.000000  1.00 
1 1 1    6    0   21 o  272.589   6.7059  500.569   24.450   90.000  505.203   34.553  495.923   34.602  273.864   9.4319  271.315   9.5350 -0.000000 0.000000  1.00 
1 1 1    6    0   22 o  545.441   10.333  2007.37   71.046  360.000  1989.72  123.065  2016.19   87.010  543.276   16.926  547.606   11.859 0.000000 0.000000  1.00 
1 1 1    6    0   23 o  438.713   9.3851  1293.32   51.877  270.000  1287.91   63.398  1304.29   90.247  437.625   10.815  439.801   15.341 -0.000000 0.000000  0.98 
1 1 1    6    0   24 o  562.758   8.5489  2129.28   64.461  360.000  2145.61   91.244  2113.01   91.078  564.919   12.054  560.596   12.125 -0.000000 0.000000  1.00 
1 1 1    6    0   25 o  276.756   9.7046  517.812   35.682  270.000  459.997   49.589  579.886   51.383  260.530   14.289  292.983   13.136 0.000000 0.000000  0.79 
1 1 1    6    0   26 o  689.110   9.5682  3192.73   88.358  360.000  3234.47  125.325  3151.47  124.594  693.601   13.483  684.620   13.580 -0.000000 0.000000  1.00 
1 1 1    6    0   27 o  376.245   8.9466  958.938   42.533  270.000  938.391   72.914  969.537   52.366  372.862   14.630  379.628   10.301 -0.000000 0.000000  0.77 
1 1 1    6    0   28 f  435.998   7.6854  1278.48   44.875  180.000  1307.55   63.871  1250.14   63.064  440.906   10.815  431.089   10.922 0.000000 0.000000  1.00 
1 1 1    6    0   29 o  169.181   6.7036  194.348   15.051  270.000  176.955   21.300  211.693   21.270  161.451   9.9217  176.910   9.0174 0.000000 0.000000  0.86 
1 1 1    6    0   30 o  669.233   9.4366  3013.10   84.628  360.000  2981.11  119.449  3045.35  119.917  665.654   13.391  672.811   13.300 0.000000 0.000000  1.00 
1 1 1    6    0   31 o  185.788   6.7576  233.580   16.737  270.000  229.663   23.568  237.565   23.772  184.197   9.5988  187.379   9.5145 -0.000000 0.000000  1.00 
1 1 1    6    0   32 o   70.906   9.7418   37.437   8.1854  360.000   32.421   11.407   42.762   11.753   64.820   15.087   76.993   12.328 -0.000000 0.000000  0.32 
1 1 1    6    0   33 o  192.034   6.8142  249.652   17.441   90.000  240.545   24.671  258.750   24.660  188.472   9.8200  195.595   9.4498 0.000000 0.000000  1.00 
1 1 1    6    0   34 o  165.152   20.192  185.707   38.946   0.0000  260.480   68.022  149.242   47.503  189.712   28.668  140.591   28.443 0.000000 0.000000  0.13 
1 1 1    6    0   35 o  243.925   6.8779  401.749   22.420   90.000  403.147   31.887  400.382   31.531  244.340   9.7649  243.510   9.6886 0.000000 0.000000  0.66 
1 1 1    6    0   36 o  455.879   9.6722  1394.48   55.452  ?   1375.95   67.503  1432.94   97.242  451.814   11.154  459.943   15.805 -0.000000 0.000000     ? 
1 1 1    6    0   37 o  100.210   7.9068   69.991   10.278  ?    68.298   14.157   71.879   14.947   98.942   11.017  101.478   11.345 -0.000000 0.000000     ? 
1 1 1    6    0   38 o  269.739   10.025  495.445   35.938  ?   544.595   51.495  448.778   50.178  283.039   13.636  256.440   14.699 -0.000000 0.000000     ? 
1 1 1    6    0   39 o   89.274   8.8022   56.670   9.7332  ?    68.169   14.248   46.608   13.328   98.725   11.123   79.824   13.645 0.000000 0.000000     ? 
1 1 1    6    0   40 o   56.653   12.990   29.442   9.1871  ?    20.675   14.553   35.252   11.846   45.443   21.307   67.863   14.864 -0.000000 0.000000     ? 
1 1 1    6    0   41 o  189.368   8.2817  243.087   19.987  ?   252.796   33.647  237.793   24.846  191.792   13.224  186.944   9.9735 -0.000000 0.000000     ? 
1 1 1    6    0   42 o   23.831   9.6511   0.8318   5.8584  ?   -8.1980   8.1389   10.540   8.4391   15.266   10.681   32.396   16.078 0.000000 0.000000     ? 
1 1 1    6    0   43 o  174.901   6.9838  208.798   16.258  ?   202.157   22.970  215.464   23.014  172.040   10.032  177.762   9.7186 0.000000 0.000000     ? 
1 1 1    6    0   44 o   70.273   9.8908   37.286   8.2718  ?    37.986   11.978   36.649   11.436   70.833   14.218   69.713   13.754 0.000000 0.000000     ? 
1 1 1    6    0   45 o   25.530   11.800  -1.9915   10.284  ?  -11.8186   16.805   3.8920   13.003   23.318   16.084   27.741   17.271 -0.000000 0.000000     ? 
1 1 1    6    0   46 o   50.351   12.179   22.651   7.3935  ?    21.879   10.876   23.314   10.081   48.722   17.971   51.981   16.442 0.000000 0.000000     ? 
1 1 1    6    0   47 o  135.678   7.3793  127.671   13.216  ?   127.487   18.096  127.881   19.346  135.727   10.068  135.629   10.792 -0.000000 0.000000     ? 
1 1 1    6    0   48 o  125.640   10.893  121.125   14.842  ?   131.194   17.757   97.791   27.033  137.868   9.7134  113.412   19.502 -0.000000 0.000000     ? 
1 1 1    6    0   49 o   49.217   14.052   24.782   9.4556  ?    19.290   15.863   27.809   11.776   42.127   21.794   56.307   17.746 -0.000000 0.000000     ? 
1 1 1    6    0   50 o  125.480   9.5653  111.003   14.544  ?   119.905   25.909  106.907   17.574  127.663   15.778  123.297   10.818 0.000000 0.000000     ? 
1 1 1    6    0   51 o   45.114   14.440   21.481   9.3095  ?    23.024   14.555   20.413   12.111   46.034   21.326   44.193   19.475 -0.000000 0.000000     ? 
1 1 1    6    0   52 o  176.427   7.3453  216.875   17.222  ?   225.406   25.152  209.345   23.629  179.628   10.522  173.225   10.252 0.000000 0.000000     ? 
1 1 1    6    0   53 o   30.452   11.818   8.7365   6.9758  ?    4.9884   8.9402   14.570   11.153   24.651   14.857   36.253   18.383 -0.000000 0.000000     ? 
1 1 1    6    0   54 o   41.426   9.2122   13.828   8.3979  ?    33.819   10.543 -20.8687   13.890   65.539   13.595   17.313   12.436 -0.000000 0.000000     ? 
1 1 1    6    0   55 f   39.228   12.875   16.908   7.4089  ?    19.149   11.579   15.355   9.6405   41.213   19.025   37.244   17.351 0.000000 0.000000     ? 
1 1 1    6    0   56 o   31.207   12.073   10.863   7.2057  ?    8.2884   9.4899   14.368   11.073   27.657   15.929   34.757   18.145 -0.000000 0.000000     ? 
1 1 1    6    0   57 o   25.394   10.903   5.8685   7.1420  ?    1.9305   10.779   8.9498   9.5353   22.701   14.754   28.087   16.057 0.000000 0.000000     ? 
1 1 1    6    0   58 o   29.636   11.699   11.115   6.9906  ?    9.7952   10.167   12.299   9.6278   28.152   16.368   31.120   16.721 0.000000 0.000000     ? 
1 1 1    6    1    0 o  190.418   6.2402  244.784   15.858  360.000  239.880   22.388  249.722   22.465  188.481   8.9009  192.355   8.7484 0.000000 0.000000  0.08 
1 1 1    6    1    1 o  279.336   4.6397  523.398   17.384  256.800  521.934   24.577  524.863   24.592  278.945   6.5688  279.727   6.5544 -0.7817993 9.279481  0.90 
1 1 1    6    1    2 o  723.946   6.8966  3516.04   66.964  101.000  3570.70   95.165  3462.44   94.244  729.518   9.7256  718.373   9.7809 11.14575 13.79320  0.97 
1 1 1    6    1    3 o  953.636   9.0440  6099.26  114.465   15.900  6134.07  175.271  6073.37  151.151  955.955   13.669  951.317   11.846 4.638123 18.08791  0.98 
1 1 1    6    1    4 o  488.436   6.0254  1605.67   39.059   54.100  1637.94   51.909  1563.56   59.303  494.124   7.8321  482.748   9.1587 11.37582 12.05086  0.94 
1 1 1    6    1    5 o  531.424   9.0901  1879.06   51.898  334.600  1868.10   57.967  1923.33  116.507  527.688   8.1899  535.159   16.231 -7.470154 18.18015  0.97 
1 1 1    6    1    6 o  476.254   7.0698  1502.06   44.232  121.600  1429.17   56.474  1617.72   71.143  461.525   9.1228  490.982   10.803 -29.45685 14.13958  0.68 
1 1 1    6    1    7 o  480.482   6.3930  1549.03   41.200  173.900  1541.17   58.224  1556.92   58.309  479.260   9.0574  481.704   9.0246 -2.444489 12.78592  0.94 
1 1 1    6    1    8 o  640.047   8.2631  2734.13   69.436   82.100  2825.72  110.961  2675.18   89.020  648.750   12.752  631.344   10.512 17.40546 16.52616  0.96 
1 1 1    6    1    9 o  682.281   7.1958  3124.22   65.180  117.000  3126.18   99.557  3122.75   86.229  682.430   10.877  682.133   9.4245 0.2961426 14.39167  0.98 
1 1 1    6    1   10 o  689.209   8.6546  3188.50   78.408   20.600  3198.67  123.973  3181.73  101.226  690.027   13.395  688.391   10.963 1.635864 17.30920  0.95 
1 1 1    6    1   11 o  515.549   7.4468  1797.22   50.417  229.300  1849.12   65.507  1721.81   78.966  524.818   9.3058  506.280   11.629 18.53738 14.89370  0.90 
1 1 1    6    1   12 o  580.656   6.5688  2263.47   50.643  165.500  2259.92   66.998  2268.21   77.351  580.177   8.6095  581.135   9.9234 -0.9580688 13.13768  0.97 
1 1 1    6    1   13 o  714.664   7.4186  3430.73   70.386  119.800  3422.67   93.075  3441.50  107.574  713.783   9.7217  715.544   11.208 -1.760864 14.83713  0.98 
1 1 1    6    1   14 o  182.747   4.4591  224.174   10.929  325.100  219.815   15.436  228.557   15.475  180.965   6.3594  184.530   6.2524 -3.565887 8.918235  0.88 
1 1 1    6    1   15 o  435.335   5.3430  1272.69   31.198  228.700  1261.97   44.058  1283.46   44.182  433.496   7.5774  437.174   7.5348 -3.678192 10.68597  0.96 
1 1 1    6    1   16 o  329.162   4.8941  727.462   21.606  175.700  737.877   30.610  717.121   30.502  331.512   6.8840  326.812   6.9584 4.699982 9.788165  0.87 
1 1 1    6    1   17 o  682.416   6.6911  3130.58   61.244  203.400  3097.57   86.340  3164.00   86.885  678.792   9.4831  686.039   9.4422 -7.247192 13.38226  0.98 
1 1 1    6    1   18 o  316.098   5.2402  671.705   21.988  231.600  675.644   29.126  666.485   33.528  317.210   6.8456  314.987   7.9358 2.223389 10.48043  0.94 
1 1 1    6    1   19 o  279.945   4.7283  526.106   17.754  160.300  528.298   25.133  523.923   25.083  280.527   6.6796  279.363   6.6939 1.164612 9.456513  0.87 
1 1 1    6    1   20 o  426.508   5.3242  1221.50   30.455  108.400  1195.25   42.904  1248.16   43.237  421.886   7.5819  431.130   7.4769 -9.244598 10.64847  0.96 
1 1 1    6    1   21 o  252.368   4.6587  427.480   15.770   88.600  426.031   22.297  428.930   22.307  251.940   6.5981  252.797   6.5787 -0.8562775 9.317363  0.76 
1 1 1    6    1   22 o  588.904   6.6607  2330.67   52.071  296.100  2339.80   68.947  2318.55   79.442  590.307   8.7079  587.500   10.081 2.807434 13.32148  0.97 
1 1 1    6    1   23 o  281.752   5.1379  529.707   19.239   0.6000  555.020   29.551  511.086   25.346  287.547   7.6619  275.957   6.8475 11.59012 10.27589  0.94 
1 1 1    6    1   24 o  210.384   5.3349  297.340   15.035  294.500  279.803   21.251  314.918   21.275  204.162   7.7602  216.605   7.3228 -12.44363 10.66973  0.83 
1 1 1    6    1   25 o  618.074   8.1541  2542.02   66.179   99.600  2687.22  106.201  2449.84   84.616  632.251   12.523  603.897   10.446 28.35376 16.30818  0.98 
1 1 1    6    1   26 o  200.469   5.0122  270.737   13.324  225.700  262.685   20.275  276.859   17.677  197.823   7.6411  203.115   6.4886 -5.292267 10.02441  0.87 
1 1 1    6    1   27 o  160.046   4.9307  170.350   10.504  322.500  160.010   13.865  184.278   16.092  154.404   6.6946  165.688   7.2409 -11.28441 9.861442  0.46 
1 1 1    6    1   28 o  320.970   4.9449  691.565   21.289   2.0000  690.818   30.079  692.315   30.134  320.797   6.9906  321.144   6.9958 -0.3472290 9.889862  0.85 
1 1 1    6    1   29 o  524.442   5.8559  1846.83   41.187  207.600  1803.58   57.918  1891.07   58.581  518.227   8.3324  530.657   8.2303 -12.43066 11.71180  0.95 
1 1 1    6    1   30 o  204.130   5.4980  281.075   14.871   39.400  271.365   22.660  288.422   19.709  200.996   8.4053  207.264   7.0896 -6.267624 10.99597  0.83 
1 1 1    6    1   31 o  423.872   5.3920  1206.73   30.653  153.400  1227.86   43.501  1185.90   43.202  427.560   7.5853  420.185   7.6654 7.375305 10.78405  0.97 
1 1 1    6    1   32 o   62.220   6.3887   26.160   5.2983  121.300   29.172   7.4336   23.050   7.5538   65.889   8.4113   58.552   9.6184 7.337440 12.77746  0.84 
1 1 1    6    1   33 o  349.527   5.1226  820.665   24.006  222.700  788.353   33.720  853.870   34.183  342.544   7.3392  356.511   7.1485 -13.96646 10.24522  0.97 
1 1 1    6    1   34 o  231.707   5.8787  361.055   18.241  246.000  388.353   25.997  334.587   25.600  240.352   8.0641  223.061   8.5563 17.29088 11.75750  0.93 
1 1 1    6    1   35 o  267.746   5.2655  480.576   18.738  282.500  472.039   24.778  491.980   28.637  265.017   6.9706  270.475   7.8937 -5.457703 10.53093  0.93 
1 1 1    6    1   36 o   35.749   9.0763   7.2428   5.4815  ?    6.9506   7.1817   7.6506   8.4842   34.594   12.305   36.904   13.345 -2.309635 18.15252     ? 
1 1 1    6    1   37 o  157.038   5.3825  168.669   11.128  ?   184.270   14.847  148.673   16.809  165.523   6.6875  148.553   8.4358 16.97023 10.76501     ? 
1 1 1    6    1   38 o  143.675   6.4660  137.603   12.271  ?   148.659   19.395  130.224   15.845  148.369   9.7461  138.980   8.5001 9.389267 12.93204     ? 
1 1 1    6    1   39 o  162.673   5.2294  177.284   11.315  ?   186.510   17.324  170.419   14.943  166.299   7.7667  159.047   7.0048 7.252487 10.45888     ? 
1 1 1    6    1   40 o  201.011   5.2425  274.215   13.942  ?   283.716   18.453  261.576   21.282  205.199   6.7045  196.824   8.0613 8.374619 10.48496     ? 
1 1 1    6    1   41 o  210.732   4.8382  299.541   13.675  ?   298.480   19.305  300.610   19.375  210.357   6.8421  211.107   6.8425 -0.7491302 9.676469     ? 
1 1 1    6    1   42 o   45.547   7.7977   14.711   4.7130  ?    14.372   6.6360   15.055   6.6948   45.017   11.068   46.076   10.987 -1.058483 15.59541     ? 
1 1 1    6    1   43 o  141.989   4.9227  136.304   9.3705  ?   142.154   13.327  130.584   13.178  145.020   6.8513  138.958   7.0704 6.062469 9.845378     ? 
1 1 1    6    1   44 o   62.423   6.4871   26.584   5.4298  ?    27.431   7.7051   25.747   7.6531   63.425   9.0572   61.421   9.2896 2.004288 12.97421     ? 
1 1 1    6    1   45 o  109.622   5.2852   81.842   7.7308  ?    92.092   11.002   71.846   10.865  116.497   7.0412  102.746   7.8838 13.75136 10.57036     ? 
1 1 1    6    1   46 o   47.011   8.3365   15.818   5.2045  ?    16.883   7.9827   15.031   6.8639   48.315   12.289   45.707   11.268 2.607929 16.67292     ? 
1 1 1    6    1   47 o  115.693   6.3658   92.460   9.3809  ?    90.659   15.886   93.424   11.624  114.361   10.356  117.026   7.4054 -2.664948 12.73166     ? 
1 1 1    6    1   48 o  123.773   7.9871  104.636   11.842  ?   111.870   22.816  101.968   13.854  125.600   13.544  121.945   8.4703 3.655365 15.97413     ? 
1 1 1    6    1   49 o   61.021   10.503   28.638   8.6370  ?    21.866   12.573   34.689   11.886   53.621   16.151   68.420   13.431 -14.79838 21.00574     ? 
1 1 1    6    1   50 o   48.146   8.9007   17.158   5.7753  ?    18.213   8.7667   16.349   7.6764   49.335   13.048   46.957   12.109 2.377399 17.80131     ? 
1 1 1    6    1   51 f   86.611   6.4314   52.889   7.3771  ?    51.606   11.269   53.852   9.7590   85.349   9.8435   87.874   8.2798 -2.525597 12.86273     ? 
1 1 1    6    1   52 o   45.318   9.0157   15.578   5.6987  ?    16.139   7.6175   14.866   8.5878   46.286   12.125   44.350   13.346 1.935642 18.03147     ? 
1 1 1    6    1   53 o   28.901   7.2529   2.9348   4.3412  ?    10.777   6.0260  -5.5266   6.2595   37.942   11.122   19.860   9.3126 18.08173 14.50576     ? 
1 1 1    6    1   54 o   50.966   8.7738   20.402   7.0064  ?    5.4475   10.295   33.306   9.5626   34.233   14.036   67.699   10.531 -33.46559 17.54760     ? 
1 1 1    6    1   55 o   46.712   8.3022   17.466   5.3371  ?    12.397   7.6312   22.318   7.4671   39.509   12.694   53.915   10.703 -14.40627 16.60441     ? 
1 1 1    6    1   56 o   48.180   8.5681   18.793   5.5259  ?    19.012   8.0333   18.596   7.6132   48.298   12.352   48.062   11.878 0.2356720 17.13614     ? 
1 1 1    6    1   57 o   42.348   8.4889   14.616   5.4962  ?    22.061   7.8257   7.3696   7.7209   52.301   11.471   32.394   12.516 19.90752 16.97776     ? 
1 1 1    6    1   58 o   42.992   9.3202   17.008   5.8731  ?    17.247   7.8084   16.696   8.9122   43.878   12.603   42.107   13.735 1.771187 18.64037     ? 
1 1 1    6    2    0 o  451.033   7.6065  1366.93   45.956  180.000  1387.45   65.212  1346.69   64.772  454.405   10.713  447.661   10.802 -0.000000 0.000000  0.92 
1 1 1    6    2    1 o  644.500   6.4152  2786.71   55.456  322.600  2756.03   78.190  2817.76   78.665  640.931   9.0953  648.070   9.0497 -7.139282 12.83046  0.93 
1 1 1    6    2    2 o  857.415   8.3602  4933.49   95.171  134.200  4932.75  125.939  4934.47  145.315  857.380   10.951  857.449   12.635 -0.6835938E-01 16.72045  0.99 
1 1 1    6    2    3 o  343.489   5.6485  791.482   26.022  209.400  803.169   36.912  779.933   36.692  346.010   7.9533  340.967   8.0229 5.042877 11.29704  0.97 
1 1 1    6    2    4 o  346.259   6.0170  806.175   26.348  339.400  809.810   32.308  798.958   45.528  347.449   6.9326  345.070   9.8366 2.378937 12.03405  0.35 
1 1 1    6    2    5 o  1151.14   11.916  8907.14  173.499  267.100  8920.71  212.637  8880.10  300.098  1152.74   13.753  1149.53   19.463 3.211060 23.83181  0.99 
1 1 1    6    2    6 o  619.142   6.7944  2574.45   55.856  184.300  2588.22   74.035  2556.26   85.100  621.089   8.8871  617.195   10.280 3.893982 13.58873  0.95 
1 1 1    6    2    7 o  447.095   5.8020  1340.84   34.430  244.200  1343.38   52.656  1338.94   45.507  447.451   8.7735  446.738   7.5945 0.7128296 11.60392  0.94 
1 1 1    6    2    8 o  752.372   8.6983  3806.91   82.751  323.000  3780.98  143.091  3819.94  101.434  750.307   14.218  754.438   10.024 -4.131592 17.39653  0.97 
1 1 1    6    2    9 o  702.816   8.3040  3314.22   73.818  275.400  3323.60  127.881  3309.54   90.399  703.424   13.554  702.208   9.5978 1.216064 16.60802  0.97 
1 1 1    6    2   10 o  827.655   8.1905  4612.33   90.028  301.200  4511.28  136.485  4690.15  119.782  819.525   12.416  835.784   10.685 -16.25885 16.38094  0.97 
1 1 1    6    2   11 o  372.765   5.8317  932.710   29.157   3.4000  941.072   41.281  924.385   41.188  374.433   8.2196  371.096   8.2749 3.336731 11.66344  0.93 
1 1 1    6    2   12 o  310.012   4.7999  644.992   19.955  135.200  663.324   28.339  626.964   28.103  314.383   6.7204  305.641   6.8552 8.742401 9.599888  0.54 
1 1 1    6    2   13 o  358.560   5.4074  864.376   25.738  218.900  871.761   34.117  854.623   39.209  360.369   7.0584  356.750   8.1940 3.618164 10.81489  0.95 
1 1 1    6    2   14 o  551.332   6.8541  2042.67   50.683  306.900  2073.01   71.954  2012.79   71.403  555.399   9.6588  547.264   9.7274 8.135071 13.70822  0.94 
1 1 1    6    2   15 o  470.368   5.5132  1485.92   34.783  328.300  1483.13   49.166  1488.71   49.215  469.926   7.8003  470.810   7.7934 -0.8842773 11.02640  0.98 
1 1 1    6    2   16 o  668.498   7.1424  3008.33   63.394  314.500  3032.09   84.072  2977.01   96.515  671.683   9.3317  665.313   10.815 6.370178 14.28477  0.96 
1 1 1    6    2   17 o  188.217   4.4844  237.867   11.319  281.600  243.527   16.024  232.230   15.991  190.454   6.2726  185.980   6.4105 4.474228 8.968833  0.57 
1 1 1    6    2   18 o  428.751   5.3270  1234.57   30.634  104.300  1243.89   43.369  1225.29   43.278  430.367   7.5129  427.134   7.5540 3.233398 10.65399  0.92 
1 1 1    6    2   19 o  256.363   4.6627  441.201   16.032  351.600  446.876   22.694  435.548   22.652  258.010   6.5578  254.716   6.6301 3.294098 9.325396  0.64 
1 1 1    6    2   20 o  395.396   5.1825  1049.68   27.481  340.500  1024.34   38.702  1075.45   39.027  390.580   7.3875  400.212   7.2702 -9.631683 10.36495  0.97 
1 1 1    6    2   21 o  325.884   4.9061  712.849   21.445  287.000  714.925   30.347  710.778   30.309  326.359   6.9325  325.410   6.9441 0.9483337 9.812214  0.97 
1 1 1    6    2   22 o  148.862   4.8928  149.612   9.6423   58.300  154.738   12.779  142.836   14.694  151.850   6.2740  145.874   7.5097 5.976349 9.785679  0.72 
1 1 1    6    2   23 o  718.879   7.9944  3472.41   77.080  211.900  3524.12  109.563  3421.74  108.461  724.181   11.280  713.577   11.332 10.60358 15.98882  0.99 
1 1 1    6    2   24 o  441.054   6.2588  1306.24   37.020   37.600  1275.74   52.240  1337.01   52.469  435.877   8.9353  446.231   8.7663 -10.35431 12.51753  0.95 
1 1 1    6    2   25 o  426.833   6.1817  1223.21   35.390   26.700  1216.95   49.940  1229.53   50.159  425.734   8.7455  427.931   8.7388 -2.196167 12.36330  0.95 
1 1 1    6    2   26 o  331.655   6.0681  738.025   25.503  101.500  740.028   44.011  737.013   31.293  331.931   9.8853  331.378   7.0404 0.5535583 12.13621  0.93 
1 1 1    6    2   27 o  509.893   6.2294  1747.09   42.170  169.100  1753.56   55.852  1738.50   64.313  511.043   8.1481  508.742   9.4249 2.301422 12.45877  0.97 
1 1 1    6    2   28 o  209.060   5.0482  292.681   14.023  231.000  288.267   18.535  298.589   21.444  207.235   6.6681  210.886   7.5811 -3.650940 10.09636  0.68 
1 1 1    6    2   29 o  734.001   7.6042  3617.49   74.089  294.500  3593.64   97.829  3649.58  113.454  731.285   9.9737  736.717   11.481 -5.431702 15.20847  0.98 
1 1 1    6    2   30 o  157.347   4.7935  166.213   10.117  170.100  166.435   14.315  165.992   14.300  157.452   6.7781  157.242   6.7800 0.2097931 9.587004  0.45 
1 1 1    6    2   31 f  242.161   4.8160  393.768   15.642  303.800  391.202   22.134  396.329   22.109  241.371   6.8368  242.950   6.7847 -1.578949 9.631967  0.95 
1 1 1    6    2   32 f  396.194   5.2853  1054.37   28.087   30.800  1056.85   39.767  1051.89   39.675  396.660   7.4744  395.728   7.4747 0.9324036 10.57059  0.98 
1 1 1    6    2   33 o  426.022   5.4153  1219.61   30.944  119.700  1212.00   43.731  1227.23   43.791  424.690   7.6770  427.354   7.6397 -2.664642 10.83057  0.96 
1 1 1    6    2   34 o  136.620   6.5426  125.232   11.904  289.200  122.751   15.841  128.451   18.041  135.094   8.7422  138.146   9.7364 -3.052902 13.08524  0.43 
1 1 1    6    2   35 o  204.139   4.7966  280.056   13.133  231.500  284.439   18.595  275.693   18.550  205.735   6.7383  202.542   6.8283 3.193085 9.593259  0.92 
1 1 1    6    2   36 o  107.663   5.9694   78.171   8.5981  ?    84.591   12.157   71.747   12.162  112.110   8.0844  103.216   8.7850 8.894539 11.93875     ? 
1 1 1    6    2   37 o  115.331   5.9739   89.751   9.2275  ?    85.704   13.199   93.619   12.905  112.767   8.7267  117.895   8.1607 -5.128403 11.94788     ? 
1 1 1    6    2   38 o  249.547   5.6823  419.584   19.015  ?   432.720   27.064  406.778   26.722  253.415   7.9623  245.679   8.1092 7.735306 11.36469     ? 
1 1 1    6    2   39 o  281.818   6.0106  533.229   21.515  ?   545.682   37.118  526.928   26.403  283.983   9.7448  279.653   7.0391 4.329956 12.02118     ? 
1 1 1    6    2   40 o  130.667   5.7582  115.379   10.081  ?   121.864   14.287  108.950   14.226  134.349   7.9286  126.984   8.3525 7.364433 11.51637     ? 
1 1 1    6    2   41 o  227.234   5.2271  346.749   15.806  ?   363.181   24.134  334.409   20.915  231.844   7.7610  222.624   7.0042 9.219513 10.45428     ? 
1 1 1    6    2   42 o  104.964   5.6350   74.865   7.8562  ?    72.344   11.857   76.838   10.489  103.309   8.5567  106.619   7.3347 -3.310997 11.27009     ? 
1 1 1    6    2   43 o  194.939   4.8570  256.906   12.695  ?   266.398   18.032  247.578   17.875  198.531   6.7715  191.347   6.9647 7.184006 9.713952     ? 
1 1 1    6    2   44 o   65.942   6.3539   29.735   5.5936  ?    26.465   7.9082   33.009   7.9130   62.243   9.4725   69.642   8.4712 -7.398918 12.70786     ? 
1 1 1    6    2   45 o  190.481   6.9583  249.906   17.569  ?   255.279   23.297  242.821   26.753  193.224   8.9890  187.738   10.624 5.486008 13.91665     ? 
1 1 1    6    2   46 o  128.229   5.0955  111.785   8.7638  ?   111.760   12.429  111.811   12.359  128.209   7.2276  128.249   7.1846 -0.3971863E-01 10.19104     ? 
1 1 1    6    2   47 o   50.212   7.9646   18.255   5.2396  ?    20.147   7.3912   16.344   7.4288   52.976   10.769   47.449   11.737 5.527126 15.92913     ? 
1 1 1    6    2   48 o  102.361   6.3710   72.107   8.7435  ?    69.675   12.357   74.544   12.373  100.590   9.1591  104.133   8.8584 -3.542961 12.74208     ? 
1 1 1    6    2   49 o   28.955   8.4067  -0.6062   5.7142  ?   -7.5952   7.6996   7.9627   8.5255   21.771   10.247   36.139   13.330 -14.36773 16.81340     ? 
1 1 1    6    2   50 o   61.848   7.9109   29.015   6.1462  ?    20.634   9.4103   35.250   8.1166   52.375   13.354   71.320   8.4847 -18.94466 15.82184     ? 
1 1 1    6    2   51 o   36.548   7.6868   9.0816   4.9452  ?   -1.4411   7.6144   16.758   6.5035   25.437   11.266   47.659   10.461 -22.22235 15.37351     ? 
1 1 1    6    2   52 o   29.335   8.3778   3.5008   5.1072  ?    4.6404   6.8113   2.0372   7.7190   30.085   11.719   28.585   11.975 1.499794 16.75557     ? 
1 1 1    6    2   53 o   75.128   6.7928   40.283   6.8198  ?    45.144   9.8749   35.850   9.4299   79.625   9.2461   70.631   9.9538 8.994286 13.58554     ? 
1 1 1    6    2   54 o   77.404   18.275   69.580   24.927  ?    40.183   39.124   89.666   32.341   61.622   26.430   93.186   25.247 -31.56464 36.55062     ? 
1 1 1    6    2   55 o   51.242   8.6108   20.670   5.7904  ?    23.642   8.8821   18.473   7.6362   54.291   12.461   48.193   11.887 6.097702 17.22165     ? 
1 1 1    6    2   56 o   34.255   8.6444   8.8720   5.0031  ?    8.7716   7.4742   8.9535   6.7345   34.270   12.505   34.239   11.938 0.3104782E-01 17.28884     ? 
1 1 1    6    2   57 o   25.130   7.7116   0.5070   4.8752  ?    3.7585   7.2311  -2.2027   6.6012   28.136   11.672   22.125   10.081 6.011263 15.42330     ? 
1 1 1    6    2   58 o   31.257   8.4984   7.5733   5.0643  ?    5.9015   7.2629   9.1552   7.0652   29.403   11.889   33.111   12.147 -3.707903 16.99675     ? 
1 1 1    6    3    0 o   33.669   9.0030   10.578   3.8778   0.0000   11.577   4.8341   8.7754   6.4945   37.476   11.062   29.862   14.207 -0.000000 0.000000  0.02 
1 1 1    6    3    1 o  366.778   5.7509  902.486   28.290  352.500  915.544   40.095  889.539   39.923  369.420   8.0918  364.135   8.1739 5.285461 11.50175  0.82 
1 1 1    6    3    2 o  533.231   6.6879  1907.76   47.833   89.700  1905.35   67.689  1910.17   67.604  532.894   9.4700  533.567   9.4462 -0.6731567 13.37584  0.91 
1 1 1    6    3    3 o  998.261   10.045  6688.75  134.477  287.900  6545.42  188.683  6836.72  191.710  987.391   14.247  1009.13   14.164 -21.73859 20.08929  0.97 
1 1 1    6    3    4 o  274.263   5.0065  504.400   18.238   46.300  503.181   24.149  506.018   27.824  273.882   6.5736  274.643   7.5531 -0.7606812 10.01309  0.70 
1 1 1    6    3    5 o  519.403   6.1909  1808.26   42.688  354.500  1797.51   56.392  1822.69   65.330  517.613   8.1225  521.193   9.3452 -3.580688 12.38175  0.89 
1 1 1    6    3    6 o  738.284   7.5524  3652.83   74.004   77.300  3694.08  113.452  3622.27   97.635  741.870   11.401  734.698   9.9077 7.171692 15.10480  0.97 
1 1 1    6    3    7 o  595.077   9.5904  2332.87   61.215  132.200  2453.46  138.615  2303.65   68.229  604.223   17.104  585.931   8.6815 18.29211 19.18078  0.94 
1 1 1    6    3    8 o  205.316   5.7768  284.289   15.562   77.200  275.799   24.525  290.013   20.136  202.725   9.0193  207.908   7.2205 -5.182755 11.55354  0.89 
1 1 1    6    3    9 o  857.554   8.3707  4929.91   95.266   76.000  4997.35  146.170  4880.10  125.608  862.565   12.634  852.544   10.984 10.02020 16.74144  0.99 
1 1 1    6    3   10 o  647.158   6.4594  2811.53   56.069  259.500  2814.03   79.292  2809.02   79.296  647.447   9.1307  646.870   9.1392 0.5769043 12.91873  0.97 
1 1 1    6    3   11 o  371.786   5.4465  926.179   26.884  215.700  916.703   35.489  938.941   41.184  369.579   7.1592  373.992   8.2100 -4.412659 10.89303  0.96 
1 1 1    6    3   12 o  349.404   5.3447  818.509   24.793   7.7000  826.838   37.953  812.310   32.746  350.928   8.0631  347.879   7.0178 3.049255 10.68940  0.97 
1 1 1    6    3   13 o  819.086   8.1248  4504.28   88.329  335.500  4560.78  135.421  4462.44  116.530  823.397   12.262  814.774   10.663 8.622803 16.24951  0.98 
1 1 1    6    3   14 f  346.052   5.3515  803.554   24.594  107.500  799.756   32.535  808.618   37.567  345.130   7.0283  346.974   8.0721 -1.843628 10.70305  0.81 
1 1 1    6    3   15 o  410.540   5.2295  1131.78   28.796  183.600  1123.93   40.652  1139.68   40.796  409.110   7.4083  411.969   7.3829 -2.859467 10.45892  0.97 
1 1 1    6    3   16 o  258.522   4.6632  448.711   16.170  214.400  449.010   22.857  448.412   22.878  258.608   6.5895  258.435   6.5999 0.1729126 9.326327  0.79 
1 1 1    6    3   17 o  222.737   4.9323  334.317   14.572  130.300  341.343   19.339  325.088   22.164  225.478   6.3946  219.997   7.5113 5.481262 9.864613  0.89 
1 1 1    6    3   18 o  528.217   5.8171  1874.12   41.213   29.600  1890.24   58.394  1858.11   58.176  530.482   8.2067  525.951   8.2466 4.530701 11.63427  0.99 
1 1 1    6    3   19 o  515.293   5.7722  1783.07   39.886   15.400  1731.01   55.983  1836.73   56.842  507.651   8.2218  522.935   8.1040 -15.28455 11.54438  0.98 
1 1 1    6    3   20 o  826.616   8.2040  4598.19   90.033  270.900  4613.84  119.238  4577.44  137.319  828.423   10.731  824.809   12.412 3.614502 16.40792  0.98 
1 1 1    6    3   21 o  279.633   5.7825  522.394   20.512  258.200  517.052   25.142  533.031   35.475  277.556   6.7533  281.709   9.3884 -4.153809 11.56501  0.91 
1 1 1    6    3   22 o  246.287   5.8288  415.587   18.007  158.400  432.182   22.123  383.007   30.998  253.772   6.4995  238.803   9.6777 14.96918 11.65762  0.90 
1 1 1    6    3   23 o  418.602   6.1172  1176.36   34.341  314.900  1205.13   48.872  1148.29   48.265  423.661   8.6004  413.544   8.7014 10.11694 12.23442  0.54 
1 1 1    6    3   24 o  131.994   4.9430  115.481   8.6731  247.400  127.572   13.396  106.755   11.380  137.865   7.2441  126.123   6.7273 11.74193 9.885995  0.51 
1 1 1    6    3   25 o  595.299   7.1839  2380.31   57.361  217.500  2385.79   81.086  2374.82   81.156  595.986   10.143  594.611   10.176 1.374817 14.36783  0.98 
1 1 1    6    3   26 o  488.559   6.0992  1598.39   39.564  312.800  1632.26   60.695  1573.36   52.170  493.009   9.1786  484.108   8.0345 8.901337 12.19832  0.97 
1 1 1    6    3   27 o  264.069   4.7768  468.057   16.918  226.600  461.461   23.899  474.683   23.953  262.203   6.7953  265.935   6.7153 -3.732452 9.553611  0.92 
1 1 1    6    3   28 o  485.185   6.1317  1586.76   39.483  227.300  1622.91   52.512  1539.73   59.886  491.623   7.9635  478.749   9.3260 12.87408 12.26346  0.94 
1 1 1    6    3   29 o  400.294   5.2794  1075.77   28.344  334.000  1094.51   40.244  1057.32   39.926  403.755   7.4312  396.833   7.5011 6.921539 10.55884  0.91 
1 1 1    6    3   30 o  316.951   4.9760  674.528   21.154  132.200  671.619   29.930  677.432   29.903  316.267   7.0556  317.635   7.0187 -1.367615 9.952073  0.93 
1 1 1    6    3   31 o  348.369   5.0945  814.981   23.804  171.700  825.673   33.759  804.408   33.570  350.644   7.1779  346.095   7.2316 4.548279 10.18909  0.92 
1 1 1    6    3   32 o  266.358   4.8548  476.477   17.344  341.500  475.284   24.566  477.661   24.491  266.025   6.8848  266.692   6.8465 -0.6663818 9.709543  0.89 
1 1 1    6    3   33 o  240.763   4.8321  389.374   15.604  193.000  385.954   22.081  392.785   22.054  239.705   6.8678  241.821   6.7993 -2.115936 9.664204  0.92 
1 1 1    6    3   34 o  638.895   7.0309  2746.55   59.628   37.700  2761.29   91.218  2735.56   78.793  640.212   10.623  637.579   9.2136 2.632568 14.06171  0.98 
1 1 1    6    3   35 o  190.926   5.5440  245.140   14.195   88.500  239.189   19.999  251.183   20.152  188.587   7.9062  193.266   7.7740 -4.679367 11.08796  0.95 
1 1 1    6    3   36 o   62.967   9.0533   27.667   7.5304  ?    39.365   10.884   16.925   10.430   76.369   10.625   49.564   14.661 26.80526 18.10650     ? 
1 1 1    6    3   37 o  183.447   5.2549  226.408   12.772  ?   227.212   19.674  225.822   16.792  183.677   7.9855  183.217   6.8330 0.4598694 10.50989     ? 
1 1 1    6    3   38 o   49.909   8.5365   17.438   5.7718  ?    11.938   7.9931   23.431   8.3434   41.942   12.928   57.876   11.152 -15.93447 17.07308     ? 
1 1 1    6    3   39 o  118.020   5.4751   92.537   8.6010  ?   106.957   13.159   81.782   11.364  125.922   7.7913  110.118   7.6942 15.80399 10.95015     ? 
1 1 1    6    3   40 o  127.401   5.0234  109.552   8.5686  ?   117.613   12.158  101.596   12.078  132.085   6.8625  122.716   7.3379 9.368454 10.04687     ? 
1 1 1    6    3   41 o   30.329   7.8987   4.8221   4.3605  ?    7.1077   5.7277   1.6713   6.7250   33.154   11.020   27.504   11.319 5.649872 15.79732     ? 
1 1 1    6    3   42 o   34.928   8.1277   7.9907   4.4170  ?    7.2756   6.2107   8.7226   6.2832   33.809   11.477   36.046   11.512 -2.236473 16.25549     ? 
1 1 1    6    3   43 o  124.380   5.0974  104.804   8.4794  ?   114.796   12.064   95.050   11.920  130.291   6.9034  118.469   7.5018 11.82224 10.19480     ? 
1 1 1    6    3   44 o  135.473   5.0652  124.449   9.2010  ?   127.453   12.972  121.406   13.053  137.141   7.0521  133.804   7.2728 3.337021 10.13042     ? 
1 1 1    6    3   45 o   54.970   7.3658   21.296   5.2961  ?    24.052   7.4293   18.448   7.5519   59.248   9.3486   50.692   11.385 8.556347 14.73158     ? 
1 1 1    6    3   46 f   51.133   7.6225   18.555   5.1728  ?    23.487   7.3762   13.782   7.2563   58.487   9.4026   43.779   12.000 14.70816 15.24495     ? 
1 1 1    6    3   47 o   25.273   7.3889   1.4309   4.0788  ?    1.9742   5.8852   0.9286   5.6582   26.067   10.642   24.478   10.254 1.588554 14.77784     ? 
1 1 1    6    3   48 o  126.876   6.0267  110.671   10.215  ?   123.343   14.584   98.467   14.312  134.156   8.1046  119.596   8.9219 14.56015 12.05338     ? 
1 1 1    6    3   49 o   68.823   8.7783   33.480   7.8549  ?    28.136   10.233   41.145   12.256   61.658   12.793   75.989   12.024 -14.33092 17.55664     ? 
1 1 1    6    3   50 o   65.762   7.2547   30.049   6.3413  ?    33.489   9.8020   27.573   8.3159   68.844   10.615   62.679   9.8916 6.165451 14.50937     ? 
1 1 1    6    3   51 o   74.094   6.8341   38.727   6.6569  ?    39.522   10.536   38.199   8.5885   74.346   10.565   73.842   8.6714 0.5037003 13.66821     ? 
1 1 1    6    3   52 o   29.609   8.3966   3.7790   5.0563  ?    3.3302   6.8121   4.3297   7.5454   28.586   11.529   30.632   12.210 -2.046333 16.79329     ? 
1 1 1    6    3   53 o   79.828   6.4512   45.181   6.8944  ?    41.725   9.4633   49.091   10.065   76.538   9.2182   83.119   9.0277 -6.581161 12.90247     ? 
1 1 1    6    3   54 o   60.691   21.415   18.855   70.412  ?    13.194   93.392   26.312  107.180   59.810   29.747   61.572   30.815 -1.761868 42.83057     ? 
1 1 1    6    3   55 o   31.166   8.5583   5.4490   5.1797  ?    9.2741   7.8961   2.5596   6.8627   35.365   12.861   26.967   11.294 8.398205 17.11658     ? 
1 1 1    6    3   56 o   25.678   7.7423   1.7622   4.7136  ?    0.6591   6.8973   2.7287   6.4566   25.005   10.909   26.352   10.989 -1.346739 15.48454     ? 
1 1 1    6    3   57 o   22.359   7.1905  -2.0618   4.7131  ?   -1.1772   6.8709  -2.8479   6.4771   23.295   10.482   21.423   9.8457 1.872097 14.38100     ? 
1 1 1    6    4    0 o  960.952   11.924  6203.44  153.588   0.0000  6181.10  216.886  6225.92  217.529  959.214   16.869  962.690   16.858 0.000000 0.000000  1.00 
1 1 1    6    4    1 o  758.297   7.1091  3858.41   72.306  284.200  3883.88  102.471  3833.16  102.043  760.790   10.042  755.805   10.066 4.985107 14.21824  0.97 
1 1 1    6    4    2 o  365.920   4.9829  898.213   24.456  151.400  902.996   34.686  893.484   34.487  366.889   7.0485  364.952   7.0453 1.937347 9.965790  0.86 
1 1 1    6    4    3 o  606.575   7.6536  2488.31   58.661  232.000  2411.78  100.945  2527.33   72.081  599.407   12.556  613.743   8.7561 -14.33563 15.30724  0.98 
1 1 1    6    4    4 o  232.182   5.5408  363.752   16.250  273.200  355.449   28.043  367.949   19.938  230.161   9.0839  234.203   6.3469 -4.042053 11.08150  0.87 
1 1 1    6    4    5 o  968.942   10.371  6287.94  127.002  300.500  6357.32  220.784  6253.63  155.261  972.697   16.923  965.187   11.993 7.509705 20.74131  0.98 
1 1 1    6    4    6 o  325.887   5.9021  711.322   24.349  285.100  716.470   42.158  708.745   29.827  326.743   9.6194  325.030   6.8417 1.712463 11.80430  0.97 
1 1 1    6    4    7 o  327.053   5.2177  716.549   22.670  276.800  709.714   29.983  725.669   34.637  325.245   6.8730  328.861   7.8524 -3.615997 10.43541  0.40 
1 1 1    6    4    8 o  579.168   6.0642  2251.11   47.107   88.800  2227.61   66.446  2274.86   66.796  576.128   8.5985  582.208   8.5535 -6.079956 12.12836  0.97 
1 1 1    6    4    9 o  455.931   5.8636  1394.64   35.495  330.000  1399.12   54.230  1391.28   46.949  456.545   8.8559  455.316   7.6876 1.229340 11.72713  0.93 
1 1 1    6    4   10 f  552.642   6.3960  2049.75   46.926  254.500  2056.34   71.725  2044.81   62.048  553.375   9.6633  551.909   8.3818 1.465210 12.79197  0.95 
1 1 1    6    4   11 o  463.353   5.9269  1447.08   36.428   58.900  1481.35   48.390  1402.25   55.342  469.753   7.6800  456.953   9.0294 12.79984 11.85382  0.97 
1 1 1    6    4   12 o  354.041   6.0904  840.564   27.256   28.600  838.053   33.345  845.618   47.312  353.330   7.0360  354.752   9.9431 -1.421875 12.18075  0.91 
1 1 1    6    4   13 o  335.982   6.2902  753.370   27.814  241.900  783.841   44.183  733.368   35.798  341.520   9.6454  330.444   8.0767 11.07602 12.58039  0.48 
1 1 1    6    4   14 o  275.230   5.0695  508.659   18.527  106.900  508.753   24.527  508.535   28.272  275.283   6.6427  275.177   7.6598 0.1062012 10.13897  0.89 
1 1 1    6    4   15 o  209.161   4.8907  294.232   13.575  116.000  297.234   17.985  290.258   20.694  210.421   6.3723  207.901   7.4209 2.520218 9.781379  0.65 
1 1 1    6    4   16 o  462.996   5.4853  1440.00   34.065   32.600  1434.31   48.145  1445.70   48.204  462.080   7.7681  463.913   7.7467 -1.833527 10.97064  0.96 
1 1 1    6    4   17 o   79.987   4.5566   42.969   4.8833  332.600   45.502   6.9350   40.478   6.8775   82.328   6.2803   77.646   6.6037 4.681732 9.113193  0.70 
1 1 1    6    4   18 o  644.164   6.4689  2788.03   55.892   37.300  2771.81   78.934  2804.34   79.152  642.283   9.1625  646.044   9.1343 -3.761780 12.93784  0.97 
1 1 1    6    4   19 o  429.808   5.3348  1240.51   30.753  224.000  1219.88   43.358  1261.40   43.626  426.209   7.5843  433.407   7.5046 -7.197693 10.66960  0.95 
1 1 1    6    4   20 o  661.048   6.5725  2935.49   58.276  322.400  2926.58   82.345  2944.44   82.484  660.042   9.3013  662.055   9.2886 -2.012939 13.14505  0.99 
1 1 1    6    4   21 o  746.712   7.6464  3735.80   75.764  299.000  3675.29   99.720  3818.43  116.527  739.677   10.051  753.747   11.526 -14.07104 15.29288  0.98 
1 1 1    6    4   22 o  557.209   7.3622  2092.09   51.896  160.800  2105.00   63.687  2066.57   89.526  559.933   8.4799  554.486   12.037 5.447754 14.72448  0.95 
1 1 1    6    4   23 o  333.869   6.4215  750.516   28.106  128.900  738.998   44.581  758.114   36.208  331.690   10.021  336.047   8.0330 -4.356995 12.84296  0.89 
1 1 1    6    4   24 o  476.879   6.8003  1511.91   41.012  295.500  1573.19   71.699  1482.10   50.000  483.881   11.047  469.876   7.9334 14.00488 13.60068  0.96 
1 1 1    6    4   25 o  349.313   5.4627  821.793   25.311  301.900  838.509   33.588  799.823   38.505  353.463   7.0846  345.164   8.3170 8.299133 10.92539  0.95 
1 1 1    6    4   26 o  555.073   6.0359  2068.82   44.938  131.400  2060.86   63.531  2076.80   63.574  554.003   8.5496  556.144   8.5225 -2.140564 12.07186  0.97 
1 1 1    6    4   27 o  560.917   6.5367  2116.72   48.674  228.200  2090.02   74.106  2136.98   64.550  557.734   9.9061  564.099   8.5313 -6.364807 13.07338  0.96 
1 1 1    6    4   28 o  842.872   8.9220  4779.36  100.867  289.000  4780.83  142.680  4777.90  142.614  843.000   12.619  842.742   12.617 0.2582397 17.84394  0.98 
1 1 1    6    4   29 o  189.334   5.5224  241.080   13.930  307.300  278.116   19.974  206.010   19.436  203.527   7.3166  175.140   8.2738 28.38689 11.04484  0.57 
1 1 1    6    4   30 o  492.810   5.7082  1631.45   37.731   25.100  1627.14   53.381  1635.76   53.339  492.157   8.0864  493.462   8.0587 -1.305328 11.41633  0.97 
1 1 1    6    4   31 o  323.096   5.0200  701.013   21.755  121.600  698.285   30.785  703.735   30.747  322.467   7.1176  323.725   7.0812 -1.258087 10.04008  0.96 
1 1 1    6    4   32 o  648.615   6.5538  2829.20   57.016  138.700  2850.48   80.804  2808.09   80.463  651.047   9.2532  646.183   9.2836 4.864441 13.10751  0.99 
1 1 1    6    4   33 o  142.518   4.8948  136.499   9.3521  212.400  131.975   13.260  140.975   13.192  140.163   7.0534  144.872   6.7887 -4.709732 9.789598  0.57 
1 1 1    6    4   34 o  216.791   4.7866  315.758   13.917  129.800  323.425   19.802  308.276   19.562  219.393   6.7292  214.189   6.8092 5.204651 9.573253  0.92 
1 1 1    6    4   35 o  252.042   5.2629  428.015   17.609  135.200  433.534   23.373  420.772   26.778  253.973   6.8613  250.111   7.9821 3.862701 10.52575  0.93 
1 1 1    6    4   36 o  360.176   5.9531  873.497   28.755  ?   895.292   40.975  852.349   40.363  364.609   8.3785  355.743   8.4591 8.866272 11.90615     ? 
1 1 1    6    4   37 o  158.701   5.3256  170.329   11.158  ?   165.029   17.240  174.150   14.637  156.509   8.2127  160.893   6.7824 -4.383575 10.65125     ? 
1 1 1    6    4   38 o  102.120   6.0738   70.355   8.3179  ?    68.517   11.713   72.225   11.814  100.769   8.6663  103.471   8.5123 -2.701950 12.14755     ? 
1 1 1    6    4   39 o  105.064   5.5367   73.749   7.7498  ?    80.569   11.825   68.614   10.261  109.261   8.0685  100.867   7.5842 8.394760 11.07346     ? 
1 1 1    6    4   40 f  148.215   4.9155  148.254   9.7647  ?   142.696   13.876  153.705   13.743  145.442   7.1131  150.988   6.7862 -5.545883 9.831018     ? 
1 1 1    6    4   41 o  100.065   5.7335   67.267   7.6435  ?    64.040   10.141   71.512   11.631   97.340   7.7671  102.790   8.4360 -5.450600 11.46708     ? 
1 1 1    6    4   42 f  115.627   5.1605   90.386   8.0027  ?    92.001   11.409   88.823   11.228  116.644   7.2923  114.610   7.3039 2.033768 10.32110     ? 
1 1 1    6    4   43 o   82.667   5.7371   46.439   6.3488  ?    43.110   8.9781   49.770   8.9789   79.664   8.4023   85.670   7.8139 -6.006248 11.47415     ? 
1 1 1    6    4   44 o   67.300   6.2763   30.935   5.6553  ?    32.849   7.9639   28.988   8.0321   69.444   8.5500   65.157   9.1906 4.287094 12.55269     ? 
1 1 1    6    4   45 o  104.312   5.3584   74.034   7.4926  ?    77.484   10.660   70.665   10.534  106.740   7.4457  101.884   7.7080 4.855232 10.71687     ? 
1 1 1    6    4   46 o   47.003   7.6442   15.661   4.9718  ?    22.314   7.1031   9.2714   6.9613   57.003   9.2903   37.004   12.142 19.99897 15.28841     ? 
1 1 1    6    4   47 o   52.960   8.0435   20.554   5.6381  ?    25.186   7.6166   14.938   8.3859   60.482   9.3888   45.439   13.063 15.04291 16.08706     ? 
1 1 1    6    4   48 o   91.812   7.1687   59.246   8.6652  ?    62.879   11.458   54.391   13.245   95.494   8.9452   88.130   11.205 7.363640 14.33740     ? 
1 1 1    6    4   49 o   75.448   7.6321   40.150   7.6971  ?    36.141   10.788   44.308   10.986   71.447   11.257   79.448   10.309 -8.000595 15.26418     ? 
1 1 1    6    4   50 o   62.624   7.5808   28.057   6.1736  ?    28.998   9.4134   27.346   8.1779   62.863   11.591   62.386   9.7731 0.4767494 15.16153     ? 
1 1 1    6    4   51 o   38.448   8.7089   10.895   5.1962  ?    7.7285   7.9994   13.207   6.8344   34.899   12.905   41.997   11.698 -7.098560 17.41785     ? 
1 1 1    6    4   52 o   61.244   7.4646   27.143   6.0055  ?    26.051   8.4242   28.272   8.5637   59.463   10.966   63.025   10.130 -3.561504 14.92925     ? 
1 1 1    6    4   53 o   29.888   8.3262   4.2897   5.1197  ?    7.3409   6.5681  -0.4342   8.1727   32.936   11.762   26.839   11.788 6.096680 16.65245     ? 
1 1 1    6    4   54 o   19.511   6.4794  -5.6062   4.3297  ?   -7.0823   6.1190  -4.1261   6.1272   18.575   8.8559   20.446   9.4607 -1.871571 12.95885     ? 
1 1 1    6    4   55 o   34.938   8.9883   9.0237   5.4479  ?    8.4726   8.1559   9.4676   7.3207   34.516   12.977   35.359   12.440 -0.8426704 17.97659     ? 
1 1 1    6    4   56 o   33.493   8.7111   8.2941   5.2360  ?    5.8702   7.5518   10.538   7.2662   30.722   12.225   36.263   12.413 -5.540657 17.42225     ? 
1 1 1    6    4   57 o   21.022   6.7725  -5.1817   4.5527  ?    2.4537   6.5335 -12.3886   6.3475   25.889   10.940   16.156   7.9860 9.732365 13.54504     ? 
1 1 1    6    5    0 o  821.402   13.039  4540.25  135.303   0.0000  4547.54  165.846  4525.76  233.974  822.746   15.040  820.058   21.304 0.000000 0.000000  1.00 
1 1 1    6    5    1 f  569.230   6.9119  2174.40   52.773  166.800  2167.58   74.610  2181.24   74.653  568.336   9.7875  570.125   9.7624 -1.788574 13.82383  0.96 
1 1 1    6    5    2 o  1390.85   13.990 13006.92  245.982  341.300 13008.18  426.193 13006.29  301.216  1390.29   22.855  1391.40   16.140 -1.109375 27.97916  0.99 
1 1 1    6    5    3 o  644.466   7.8782  2780.48   64.129  166.500  2809.66  111.618  2766.10   78.352  646.891   12.864  642.041   9.0983 4.849731 15.75645  0.96 
1 1 1    6    5    4 o  900.065   10.323  5377.14  121.747   44.700  5735.51  196.940  5155.48  154.890  923.919   15.892  876.211   13.179 47.70831 20.64570  0.93 
1 1 1    6    5    5 o  1084.18   10.706  7897.44  155.690  247.200  7908.67  220.319  7886.23  220.038  1084.95   15.140  1083.41   15.142 1.540771 21.41246  0.99 
1 1 1    6    5    6 o  364.286   5.3775  887.267   26.017  191.400  868.649   34.300  912.495   39.926  359.813   7.1071  368.759   8.0721 -8.945251 10.75495  0.90 
1 1 1    6    5    7 o  537.260   6.3202  1943.16   45.068   87.500  1979.45   59.879  1895.74   68.447  543.097   8.2200  531.424   9.6026 11.67310 12.64040  0.97 
1 1 1    6    5    8 o  804.881   7.4184  4350.47   80.087  192.900  4359.65  113.344  4341.32  113.178  805.729   10.488  804.033   10.495 1.696228 14.83673  0.97 
1 1 1    6    5    9 o  396.398   5.9370  1054.71   31.562  168.000  1079.59   44.893  1030.40   44.382  401.022   8.3461  391.774   8.4460 9.247803 11.87399  0.93 
1 1 1    6    5   10 o  495.574   6.0703  1647.40   39.936  152.900  1660.86   61.121  1637.38   52.754  497.296   9.1633  493.852   7.9641 3.444000 12.14057  0.96 
1 1 1    6    5   11 o  104.894   5.2167   72.295   6.9925   65.100   68.944   8.5713   78.962   12.091  101.353   6.3050  108.436   8.3129 -7.083076 10.43348  0.43 
1 1 1    6    5   12 o  290.638   5.1373  569.062   19.794  151.100  580.324   26.220  554.137   30.182  294.021   6.6486  287.256   7.8335 6.764343 10.27456  0.92 
1 1 1    6    5   13 o  119.910   4.7393   96.739   7.5325  224.800   95.139   11.525   97.932   9.9519  119.032   7.2189  120.787   6.1427 -1.755157 9.478658  0.43 
1 1 1    6    5   14 o   59.762   5.0375   24.040   3.9809  260.100   23.626   6.1426   24.340   5.2271   59.311   7.7213   60.213   6.4721 -0.9022827 10.07504  0.29 
1 1 1    6    5   15 o  283.955   5.1212  543.023   19.289  151.000  552.243   25.571  530.849   29.382  286.791   6.6474  281.120   7.7923 5.671356 10.24246  0.92 
1 1 1    6    5   16 o  151.681   5.0899  154.615   10.346   55.400  161.799   14.614  147.397   14.650  155.221   7.0193  148.141   7.3727 7.079193 10.17978  0.80 
1 1 1    6    5   17 o  182.897   4.4766  224.545   10.982  278.700  226.488   15.559  222.617   15.502  183.686   6.3153  182.109   6.3464 1.577164 8.953161  0.77 
1 1 1    6    5   18 o  325.592   4.9058  711.741   21.422   36.500  696.979   30.214  726.662   30.376  322.195   6.9914  328.990   6.8838 -6.794952 9.811556  0.99 
1 1 1    6    5   19 o  267.662   4.7086  480.921   16.903  293.200  488.427   23.960  473.483   23.851  269.742   6.6223  265.581   6.6955 4.161255 9.417227  0.88 
1 1 1    6    5   20 o  186.695   4.8688  233.755   12.072  181.300  235.309   18.441  232.590   15.969  187.227   7.3433  186.163   6.3952 1.063965 9.737675  0.46 
1 1 1    6    5   21 o  153.293   5.8609  159.553   11.769  279.300  166.932   15.298  148.853   18.421  157.705   7.2320  148.882   9.2248 8.822830 11.72172  0.57 
1 1 1    6    5   22 o  365.898   5.4955  897.789   26.692  281.800  905.178   40.866  892.291   35.250  367.186   8.2976  364.611   7.2078 2.575226 10.99101  0.94 
1 1 1    6    5   23 o  505.746   8.9784  1689.53   48.601  301.100  1770.04  110.234  1670.11   54.148  512.719   16.029  498.774   8.0939 13.94455 17.95675  0.95 
1 1 1    6    5   24 o  879.307   8.5747  5195.64  100.091  313.000  5204.70  152.955  5188.86  132.368  879.839   12.961  878.775   11.230 1.063843 17.14932  0.99 
1 1 1    6    5   25 o  863.649   9.5849  4998.73  104.646  271.100  4963.67  127.919  5069.67  181.953  859.490   11.096  867.808   15.632 -8.317871 19.16970  0.98 
1 1 1    6    5   26 o  299.116   4.8714  600.533   19.544   43.800  594.206   27.604  606.892   27.673  297.535   6.9169  300.696   6.8614 -3.161255 9.742820  0.92 
1 1 1    6    5   27 o  296.216   5.2624  586.375   20.699  266.400  607.685   31.839  570.775   27.241  300.837   7.8905  291.596   6.9650 9.240631 10.52481  0.92 
1 1 1    6    5   28 f  715.939   6.9392  3444.07   66.635   0.2000  3416.46   94.045  3471.91   94.429  713.055   9.8330  718.823   9.7940 -5.768433 13.87841  0.98 
1 1 1    6    5   29 o  133.011   5.1778  117.411   9.1694  111.200  107.970   12.103  130.133   14.049  126.812   7.1153  139.211   7.5239 -12.39886 10.35554  0.93 
1 1 1    6    5   30 o  587.032   6.2000  2315.78   48.818  156.600  2323.05   69.103  2308.54   68.975  587.953   8.7625  586.112   8.7737 1.840271 12.40000  0.97 
1 1 1    6    5   31 o  138.779   4.8497  129.357   9.0225   24.000  124.152   12.731  134.609   12.788  135.971   6.9808  141.588   6.7338 -5.617294 9.699306  0.90 
1 1 1    6    5   32 o  165.178   4.7934  183.268   10.620  224.300  181.367   15.023  185.166   15.014  164.320   6.8161  166.035   6.7416 -1.714798 9.586894  0.85 
1 1 1    6    5   33 o  186.349   4.7719  233.395   11.918  319.000  223.346   16.874  243.401   16.837  182.337   6.8995  190.361   6.5941 -8.024277 9.543859  0.66 
1 1 1    6    5   34 o  149.636   4.8598  150.483   9.7534   30.500  149.170   13.810  151.790   13.777  148.983   6.9109  150.289   6.8343 -1.306046 9.719529  0.95 
1 1 1    6    5   35 o  442.549   6.7038  1316.68   37.611  ?   1311.16   46.143  1327.60   64.920  441.492   7.7922  443.607   10.911 -2.115570 13.40756     ? 
1 1 1    6    5   36 o  169.895   5.1805  192.793   11.702  ?   204.650   17.979  184.077   15.414  174.365   7.6873  165.425   6.9467 8.940521 10.36107     ? 
1 1 1    6    5   37 o  236.908   6.2414  377.240   19.440  ?   384.626   30.835  372.368   25.044  238.703   9.6309  235.113   7.9414 3.590073 12.48275     ? 
1 1 1    6    5   38 o  134.683   5.3658  121.727   9.6058  ?   118.399   12.681  126.207   14.714  132.573   7.1314  136.793   8.0193 -4.220688 10.73159     ? 
1 1 1    6    5   39 o  193.619   4.8115  252.525   12.494  ?   258.914   17.808  246.333   17.532  196.035   6.7727  191.204   6.8362 4.830582 9.623049     ? 
1 1 1    6    5   40 o  244.203   5.2325  401.566   16.972  ?   409.763   25.990  395.472   22.409  246.266   7.8683  242.140   6.8996 4.125107 10.46496     ? 
1 1 1    6    5   41 o  142.158   5.3404  137.252   10.075  ?   141.719   13.440  131.521   15.222  144.900   6.9151  139.416   8.1402 5.483521 10.68089     ? 
1 1 1    6    5   42 o   95.456   5.4445   61.677   6.9530  ?    67.712   9.9605   55.941   9.7102  100.041   7.4230   90.870   7.9668 9.171165 10.88900     ? 
1 1 1    6    5   43 o   86.453   5.6863   51.006   6.5456  ?    44.120   9.2776   57.831   9.2362   80.538   8.5884   92.367   7.4550 -11.82924 11.37268     ? 
1 1 1    6    5   44 o  129.332   5.1224  113.577   8.8726  ?   120.986   12.570  106.220   12.525  133.585   7.0156  125.078   7.4659 8.506798 10.24490     ? 
1 1 1    6    5   45 o   21.455   6.7103  -2.1602   3.9170  ?   -5.1062   5.6635   0.5411   5.4233   19.249   8.9709   23.662   9.9817 -4.412516 13.42062     ? 
1 1 1    6    5   46 o  173.374   4.9466  204.531   11.497  ?   212.733   16.314  196.438   16.206  176.869   6.8767  169.878   7.1123 6.990692 9.893102     ? 
1 1 1    6    5   47 o   30.497   8.2041   4.4642   4.7062  ?    2.3247   6.4857   6.8435   6.8395   27.499   11.192   33.494   11.998 -5.994678 16.40819     ? 
1 1 1    6    5   48 o   37.826   8.9003   9.2350   5.5022  ?    13.983   7.9804   4.9328   7.5963   43.808   12.787   31.844   12.384 11.96416 17.80058     ? 
1 1 1    6    5   49 o   47.650   9.7997   17.447   7.2041  ?    7.5979   11.356   24.080   9.3195   38.301   15.070   56.999   12.531 -18.69802 19.59938     ? 
1 1 1    6    5   50 o   28.488   7.9592   3.6487   4.5387  ?    1.9164   6.7681   5.0645   6.1183   27.119   11.275   29.857   11.237 -2.737934 15.91834     ? 
1 1 1    6    5   51 o   38.845   9.0205   10.998   5.4048  ?    10.144   8.4556   11.588   7.0279   38.132   13.372   39.557   12.110 -1.425285 18.04090     ? 
1 1 1    6    5   52 o   73.031   6.6613   37.914   6.4678  ?    32.232   9.0994   43.715   9.1949   67.190   10.097   78.871   8.6916 -11.68143 13.32258     ? 
1 1 1    6    5   53 o   21.361   7.0881 -11.3896   4.7378  ?  -17.2705   5.6939   1.8449   8.5417   13.526   6.8143   29.196   12.431 -15.66947 14.17612     ? 
1 1 1    6    5   54 o  ?   ?  -21.3307   3.5903  ?  -22.9617   5.2472 -19.8950   4.9230  ?   ?   ?   ?       ?      ?     ? 
1 1 1    6    5   55 o   80.216   6.4221   46.923   6.9063  ?    48.773   9.9457   45.200   9.5976   81.750   9.0703   78.682   9.0942 3.068253 12.84420     ? 
1 1 1    6    5   56 o   57.712   8.0429   26.546   6.0899  ?    22.794   8.6440   30.244   8.5812   52.384   12.480   63.039   10.149 -10.65445 16.08575     ? 
1 1 1    6    5   57 o   37.577   9.0264   11.924   5.4572  ?    13.976   7.9359   10.084   7.5166   40.097   12.952   35.056   12.576 5.041294 18.05279     ? 
1 1 1    6    6    0 o   62.629   6.8477   28.175   5.3114  180.000   25.873   7.4876   30.506   7.5356   59.622   10.280   65.636   9.0495 0.000000 0.000000  0.19 
1 1 1    6    6    1 o  362.518   5.3658  880.527   25.823  305.400  890.417   39.554  873.180   34.091  364.278   8.0953  360.759   7.0452 3.519653 10.73170  0.94 
1 1 1    6    6    2 o  1039.59   9.6868  7267.68  133.690  298.700  7202.00  203.712  7317.37  177.184  1035.34   14.669  1043.84   12.655 -8.503296 19.37366  0.99 
1 1 1    6    6    3 o  778.213   8.3690  4066.02   87.346  260.000  3973.50  122.804  4160.74  124.260  769.250   11.902  787.177   11.769 -17.92664 16.73809  0.97 
1 1 1    6    6    4 f  813.559   8.0758  4446.99   87.215   32.300  4426.07  133.096  4462.73  115.457  811.808   12.223  815.310   10.558 -3.501892 16.15164  0.98 
1 1 1    6    6    5 o  685.664   6.6815  3155.39   61.441  338.900  3086.95   86.348  3225.57   87.443  678.131   9.4933  693.196   9.4047 -15.06512 13.36301  0.98 
1 1 1    6    6    6 o  967.279   9.1574  6288.52  117.608  193.800  6296.18  155.710  6278.34  179.450  968.102   11.991  966.456   13.843 1.645752 18.31471  0.98 
1 1 1    6    6    7 o  191.356   4.4260  245.757   11.353  236.000  235.173   16.011  256.460   16.101  187.210   6.3763  195.503   6.1400 -8.292908 8.851965  0.18 
1 1 1    6    6    8 o  687.128   6.6933  3170.73   61.687  295.500  3141.83   87.031  3199.91   87.447  683.979   9.4865  690.277   9.4449 -6.297607 13.38655  0.96 
1 1 1    6    6    9 f  314.583   5.5470  664.325   23.402  277.100  680.888   33.277  648.119   32.916  318.464   7.7905  310.701   7.8984 7.762390 11.09400  0.87 
1 1 1    6    6   10 o  516.754   6.2051  1797.49   42.555   82.000  1766.08   64.777  1821.34   56.444  512.714   9.4193  520.795   8.0803 -8.081055 12.41023  0.97 
1 1 1    6    6   11 o  457.140   5.4352  1403.35   33.326  116.200  1405.89   47.149  1400.81   47.112  457.554   7.6826  456.726   7.6904 0.8272095 10.87039  0.94 
1 1 1    6    6   12 o  162.648   4.7559  177.348   10.273   94.700  175.802   13.579  179.417   15.710  161.832   6.2559  163.464   7.1651 -1.631790 9.511823  0.77 
1 1 1    6    6   13 o  277.992   5.0612  517.238   18.686  238.100  530.552   28.661  507.393   24.645  281.073   7.6022  274.912   6.6836 6.160156 10.12245  0.92 
1 1 1    6    6   14 o  187.082   4.8244  235.193   11.971  283.000  233.764   18.322  236.257   15.813  186.569   7.3215  187.596   6.2846 -1.026855 9.648827  0.54 
1 1 1    6    6   15 o  167.900   5.4920  191.931   11.614   83.600  181.792   19.986  197.101   14.270  164.456   9.0605  171.343   6.2092 -6.886780 10.98392  0.97 
1 1 1    6    6   16 o  448.503   5.8447  1350.49   34.804   27.800  1346.09   46.023  1356.37   53.192  447.700   7.6641  449.305   8.8263 -1.604431 11.68944  0.97 
1 1 1    6    6   17 o   64.632   4.7554   28.046   4.1212  234.300   27.164   5.8151   28.936   5.8414   63.610   6.8156   65.654   6.6334 -2.043987 9.510762  0.88 
1 1 1    6    6   18 o  493.516   5.6592  1635.73   37.460  162.900  1615.98   52.861  1655.65   53.092  490.521   8.0343  496.510   7.9722 -5.989441 11.31839  0.97 
1 1 1    6    6   19 o  483.483   5.5960  1569.45   36.290  336.600  1578.56   51.398  1560.40   51.245  484.882   7.9029  482.083   7.9251 2.799042 11.19204  0.98 
1 1 1    6    6   20 o  1077.01   11.367  7836.01  154.962   35.300  7886.59  190.326  7736.56  266.900  1082.93   13.103  1071.09   18.578 11.83545 22.73389  0.99 
1 1 1    6    6   21 o  607.159   7.6509  2469.28   58.793  119.500  2454.25   71.965  2499.44  101.948  604.570   8.8747  609.748   12.465 -5.178650 15.30173  0.98 
1 1 1    6    6   22 o  470.866   5.9835  1488.04   37.409  295.400  1492.50   57.139  1484.69   49.491  471.446   9.0360  470.285   7.8458 1.161072 11.96691  0.97 
1 1 1    6    6   23 o  685.835   10.615  3144.70   78.027  337.300  3199.94  175.352  3131.06   87.129  688.863   18.978  682.808   9.5134 6.054810 21.22915  0.97 
1 1 1    6    6   24 o  551.809   6.0301  2044.23   44.630  355.400  2023.58   62.940  2065.12   63.295  549.004   8.5472  554.614   8.5085 -5.609863 12.06026  0.95 
1 1 1    6    6   25 o  492.836   6.1338  1626.46   40.126  115.800  1600.70   52.866  1661.47   61.630  488.286   8.0719  497.385   9.2379 -9.099823 12.26765  0.96 
1 1 1    6    6   26 o  519.039   5.8400  1809.02   40.656  254.700  1789.78   57.395  1828.38   57.598  516.268   8.2885  521.810   8.2295 -5.542114 11.68003  0.98 
1 1 1    6    6   27 o  173.499   5.3538  202.268   12.448  317.600  193.440   17.673  210.958   17.535  169.735   7.7628  177.264   7.3749 -7.529175 10.70753  0.94 
1 1 1    6    6   28 o  329.820   5.0016  730.223   22.125  184.700  741.620   31.446  719.050   31.136  332.370   7.0538  327.271   7.0929 5.098419 10.00325  0.87 
1 1 1    6    6   29 o  291.232   5.2870  568.899   20.447  105.500  564.695   27.029  574.524   31.265  290.003   6.9487  292.461   7.9702 -2.458191 10.57390  0.93 
1 1 1    6    6   30 o  357.803   5.1140  859.746   24.543  109.400  861.736   34.731  857.761   34.688  358.217   7.2284  357.389   7.2361 0.8276062 10.22802  0.93 
1 1 1    6    6   31 o  116.148   4.9640   90.623   7.7320  130.600   89.536   10.998   91.685   10.872  115.458   7.1019  116.839   6.9376 -1.381279 9.928096  0.94 
1 1 1    6    6   32 o  145.498   4.8312  142.197   9.4276  110.900  142.201   13.417  142.193   13.250  145.499   6.8748  145.498   6.7896 0.1037598E-02 9.662395  0.86 
1 1 1    6    6   33 o  301.519   5.5766  609.687   22.318  186.300  621.690   34.270  600.848   29.409  304.039   8.4035  298.999   7.3331 5.039734 11.15312  0.95 
1 1 1    6    6   34 o  324.362   5.0388  707.176   21.918  148.800  690.080   30.882  724.530   31.114  320.405   7.1859  328.318   7.0654 -7.912903 10.07757  0.94 
1 1 1    6    6   35 o  169.741   5.7645  191.809   12.523  ?   187.009   15.449  201.005   21.385  166.767   6.9068  172.716   9.2311 -5.949020 11.52900     ? 
1 1 1    6    6   36 o  293.835   5.3645  581.965   20.905  ?   576.077   31.968  586.364   27.631  292.450   8.1497  295.220   6.9780 -2.769897 10.72900     ? 
1 1 1    6    6   37 o  145.094   6.3054  141.670   12.029  ?   143.832   19.055  140.238   15.511  145.929   9.7349  144.259   8.0165 1.670654 12.61078     ? 
1 1 1    6    6   38 o   40.030   7.7316   11.036   4.4231  ?    15.274   6.3259   6.9832   6.1868   46.587   10.388   33.472   11.454 13.11444 15.46323     ? 
1 1 1    6    6   39 o   52.471   7.1577   19.280   4.8548  ?    19.756   6.8960   18.812   6.8359   53.142   10.043   51.800   10.202 1.342674 14.31545     ? 
1 1 1    6    6   40 o  174.686   5.2374  207.273   12.104  ?   197.977   18.485  214.251   16.014  171.129   8.0532  178.242   6.6983 -7.113586 10.47485     ? 
1 1 1    6    6   41 o   19.295   6.2377  -3.5335   3.6084  ?   -2.4932   5.2892  -4.4392   4.9353   20.510   9.2159   18.079   8.4086 2.431004 12.47545     ? 
1 1 1    6    6   42 f  129.490   5.5041  114.037   9.4586  ?   116.920   12.593  110.305   14.328  131.477   7.1408  127.501   8.3779 3.976089 11.00815     ? 
1 1 1    6    6   43 o  215.307   4.8787  313.880   14.086  ?   323.453   20.024  304.504   19.818  218.577   6.8302  212.037   6.9681 6.539810 9.757344     ? 
1 1 1    6    6   44 f   95.177   5.5247   61.561   7.0487  ?    63.314   10.186   59.951   9.7639   96.465   7.8725   93.889   7.7532 2.576340 11.04938     ? 
1 1 1    6    6   45 o   59.965   6.7542   24.663   5.4296  ?    25.689   7.8228   23.711   7.5421   61.169   9.5347   58.762   9.5691 2.407021 13.50840     ? 
1 1 1    6    6   46 o   66.220   6.4787   30.354   5.7055  ?    26.045   8.0999   34.598   8.0380   61.399   9.8355   71.041   8.4355 -9.642319 12.95741     ? 
1 1 1    6    6   47 o  103.256   7.0335   74.887   9.5245  ?    81.264   12.597   66.376   14.554  108.849   8.6279   97.662   11.110 11.18601 14.06696     ? 
1 1 1    6    6   48 f   69.970   6.6104   33.999   6.1947  ?    36.335   8.8143   31.719   8.7081   72.415   9.0748   67.526   9.6146 4.889046 13.22088     ? 
1 1 1    6    6   49 o  104.780   7.4420   76.510   10.164  ?    80.570   16.594   74.072   12.859  106.439   11.623  103.121   9.2970 3.318634 14.88402     ? 
1 1 1    6    6   50 o  107.216   5.5473   79.922   7.9602  ?    75.129   11.363   84.541   11.154  103.909   8.1532  110.523   7.5243 -6.613945 11.09458     ? 
1 1 1    6    6   51 o   48.951   8.9184   18.252   5.8694  ?    17.398   8.9285   18.901   7.7888   47.701   13.401   50.201   11.771 -2.499481 17.83677     ? 
1 1 1    6    6   52 o   88.884   5.8596   55.435   6.9821  ?    53.031   9.7484   57.967   10.005   86.868   8.3666   90.900   8.2060 -4.031883 11.71919     ? 
1 1 1    6    6   53 o   39.496   8.1087   9.2381   5.2930  ?    0.5786   6.8853   21.748   8.2758   25.654   11.047   53.338   11.873 -27.68399 16.21740     ? 
1 1 1    6    6   54 o   62.376   6.9714   28.479   5.8317  ?    27.816   8.1814   29.164   8.3148   61.617   9.8993   63.135   9.8188 -1.518505 13.94287     ? 
1 1 1    6    6   55 o   25.244   7.6536   0.9123   4.6966  ?    3.2835   6.7462  -1.3178   6.5423   27.510   11.331   22.978   10.292 4.531492 15.30730     ? 
1 1 1    6    6   56 o   33.372   8.5793   8.1905   5.1292  ?    11.460   7.2216   4.8616   7.2864   37.418   12.371   29.325   11.890 8.093239 17.15864     ? 
1 1 1    6    6   57 o   32.168   8.6979   8.0606   5.2372  ?    8.3777   7.3674   7.7366   7.4463   32.527   12.310   31.808   12.291 0.7188950 17.39590     ? 
1 1 1    6    7    0 o  1138.30   13.653  8714.96  208.312   0.0000  8807.00  295.756  8624.35  293.453  1144.28   19.282  1132.33   19.334 0.000000 0.000000  1.00 
1 1 1    6    7    1 f  219.497   4.8154  322.879   14.045  344.500  320.380   18.600  326.194   21.423  218.518   6.3461  220.476   7.2443 -1.958374 9.630881  0.64 
1 1 1    6    7    2 f  378.921   5.0541  963.365   25.685  101.400  981.919   36.545  945.253   36.107  382.526   7.1226  375.315   7.1724 7.211365 10.10818  0.93 
1 1 1    6    7    3 o  217.499   4.4687  317.490   13.033  188.800  311.374   18.505  323.510   18.361  215.418   6.4043  219.579   6.2340 -4.161072 8.937462  0.77 
1 1 1    6    7    4 o  478.743   6.0086  1544.61   38.158  302.800  1495.63   57.952  1582.09   50.699  471.981   9.1542  485.506   7.7853 -13.52490 12.01712  0.91 
1 1 1    6    7    5 o  316.066   5.1821  669.813   21.741  249.800  675.039   33.288  665.926   28.711  317.123   7.8259  315.009   6.7951 2.114014 10.36429  0.84 
1 1 1    6    7    6 o  813.532   8.0916  4456.02   87.399   60.400  4388.52  132.902  4507.46  116.013  807.968   12.263  819.096   10.560 -11.12817 16.18322  0.98 
1 1 1    6    7    7 o  610.993   7.6573  2513.53   59.178  167.600  2494.16  102.230  2523.30   72.573  609.010   12.515  612.975   8.8269 -3.964905 15.31463  0.93 
1 1 1    6    7    8 o  777.679   7.8364  4067.62   80.923  130.400  4080.38  107.226  4050.74  123.344  779.228   10.259  776.131   11.848 3.097107 15.67272  0.98 
1 1 1    6    7    9 o  347.933   4.9500  812.576   23.088  242.200  849.411   32.900  776.831   32.410  355.706   6.8956  340.159   7.1034 15.54688 9.899913  0.96 
1 1 1    6    7   10 o  384.337   5.8854  992.074   30.334  254.500  1019.66   43.175  965.187   42.628  389.616   8.2618  379.058   8.3842 10.55829 11.77081  0.97 
1 1 1    6    7   11 o  432.426   5.7264  1250.30   32.880  147.900  1295.19   50.580  1217.44   43.270  439.076   8.5884  425.777   7.5766 13.29929 11.45280  0.85 
1 1 1    6    7   12 o  438.594   6.1856  1292.45   36.389  212.700  1284.71   51.382  1300.23   51.541  437.275   8.7606  439.912   8.7350 -2.636841 12.37124  0.97 
1 1 1    6    7   13 o  273.313   5.0566  501.059   18.350  170.500  505.807   28.076  497.518   24.246  274.417   7.6277  272.210   6.6406 2.206909 10.11329  0.89 
1 1 1    6    7   14 o  239.770   4.9887  387.957   15.843   64.200  373.468   24.157  398.893   20.988  235.794   7.6380  243.745   6.4195 -7.951263 9.977401  0.99 
1 1 1    6    7   15 o  260.865   5.9704  455.281   20.479   12.100  466.487   32.513  447.911   26.368  263.474   9.2001  258.256   7.6119 5.217743 11.94084  0.91 
1 1 1    6    7   16 o  209.147   4.8851  293.399   13.569  251.900  291.740   17.946  295.613   20.733  208.473   6.4178  209.821   7.3668 -1.348648 9.770295  0.87 
1 1 1    6    7   17 o  394.374   5.5876  1045.07   29.254   92.100  1048.23   38.729  1040.87   44.639  395.109   7.3079  393.639   8.4546 1.469543 11.17526  0.98 
1 1 1    6    7   18 o  826.191   7.5908  4586.61   84.105  188.800  4473.67  118.004  4703.21  119.905  815.848   10.784  836.533   10.686 -20.68561 15.18169  0.99 
1 1 1    6    7   19 o  693.096   7.3131  3225.42   67.307  139.100  3214.06   89.041  3240.55  102.810  691.758   9.5965  694.433   11.038 -2.675842 14.62613  0.95 
1 1 1    6    7   20 o  268.238   5.8073  488.460   19.687  339.000  499.735   24.245  466.638   33.731  272.882   6.6241  263.594   9.5404 9.287598 11.61453  0.95 
1 1 1    6    7   21 o  503.755   5.7108  1703.60   38.586   19.800  1717.14   54.699  1690.19   54.440  505.747   8.0635  501.763   8.0889 3.984772 11.42152  0.96 
1 1 1    6    7   22 o  276.042   5.8456  513.531   20.395  166.700  505.662   35.219  517.500   25.017  274.396   9.5693  277.688   6.7166 -3.292511 11.69117  0.75 
1 1 1    6    7   23 o  637.345   6.9589  2712.48   58.823  313.700  2829.88   91.036  2628.33   77.073  649.056   10.457  625.633   9.1845 23.42322 13.91778  0.98 
1 1 1    6    7   24 o  362.942   5.4750  884.106   26.399  303.800  883.126   34.990  885.400   40.221  362.733   7.1917  363.152   8.2574 -0.4194031 10.95008  0.95 
1 1 1    6    7   25 o  1173.99   10.746  9283.14  167.475  338.300  9293.65  221.611  9269.16  255.724  1175.11   14.060  1172.87   16.255 2.244873 21.49244  0.99 
1 1 1    6    7   26 o  202.699   4.6793  275.832   12.719  296.100  268.665   17.992  282.991   17.982  200.064   6.7047  205.333   6.5291 -5.269409 9.358560  0.83 
1 1 1    6    7   27 o  601.492   6.2692  2430.16   50.579   18.400  2433.68   71.617  2426.65   71.442  601.926   8.8704  601.058   8.8616 0.8684082 12.53845  0.97 
1 1 1    6    7   28 o  407.944   5.7481  1120.31   31.101   49.600  1099.88   47.446  1135.70   41.184  404.629   8.7421  411.259   7.4660 -6.629974 11.49629  0.94 
1 1 1    6    7   29 o  194.103   5.8729  258.272   14.351  283.400  268.943   17.700  237.791   24.521  200.140   6.5934  188.066   9.7207 12.07404 11.74584  0.39 
1 1 1    6    7   30 o  262.542   12.440  466.061   43.808   42.600  466.976   61.971  465.147   61.936  262.801   17.581  262.283   17.605 0.5182495 24.88036  0.94 
1 1 1    6    7   31 o  283.441   4.8957  539.654   18.612   35.700  543.822   26.352  535.506   26.291  284.534   6.9049  282.348   6.9423 2.186127 9.791492  0.90 
1 1 1    6    7   32 o  401.264   5.3063  1081.95   28.559  270.900  1077.45   40.402  1086.45   40.375  400.427   7.5225  402.101   7.4860 -1.673553 10.61262  0.97 
1 1 1    6    7   33 o  133.168   4.9151  119.151   8.7659  293.200  128.294   12.537  110.404   12.262  138.173   6.7644  128.164   7.1328 10.00975 9.830261  0.30 
1 1 1    6    7   34 o  407.690   5.7709  1119.48   31.246  ?   1127.12   41.459  1109.44   47.538  409.396   7.5501  405.985   8.7299 3.411041 11.54189     ? 
1 1 1    6    7   35 o   55.027   8.3023   21.337   5.9401  ?    19.265   8.5565   23.265   8.2528   52.317   12.385   57.736   11.059 -5.419178 16.60453     ? 
1 1 1    6    7   36 o  144.458   6.1009  143.694   11.020  ?   132.036   19.057  149.550   13.507  139.820   10.162  149.096   6.7543 -9.276978 12.20179     ? 
1 1 1    6    7   37 o  237.307   5.6112  379.775   17.851  ?   365.477   25.249  394.064   25.240  232.816   8.0855  241.797   7.7825 -8.981598 11.22239     ? 
1 1 1    6    7   38 o   55.165   7.0584   20.962   5.1097  ?    22.229   7.2333   19.698   7.2192   57.326   9.4072   53.004   10.526 4.322536 14.11682     ? 
1 1 1    6    7   39 o  323.144   5.0606  704.376   21.929  ?   726.454   31.191  682.799   30.836  328.169   7.0862  318.119   7.2267 10.04980 10.12126     ? 
1 1 1    6    7   40 o  143.606   5.3057  139.940   10.075  ?   135.359   15.473  143.311   13.274  141.463   8.1548  145.749   6.7899 -4.285995 10.61148     ? 
1 1 1    6    7   41 o  291.389   4.9841  573.685   19.477  ?   587.305   27.735  560.432   27.359  294.811   7.0138  287.966   7.0833 6.845184 9.968244     ? 
1 1 1    6    7   42 o   25.212   7.3493   0.5865   4.1617  ?   -2.4520   5.7596   3.9061   6.0201   21.579   9.6618   28.845   11.077 -7.266331 14.69863     ? 
1 1 1    6    7   43 o  195.385   4.8830  258.713   12.791  ?   249.766   18.108  267.622   18.069  191.976   7.0323  198.794   6.7766 -6.817444 9.766090     ? 
1 1 1    6    7   44 o   95.398   5.4629   61.939   6.9890  ?    62.314   9.9895   61.579   9.7816   95.670   7.7847   95.126   7.6663 0.5447006 10.92585     ? 
1 1 1    6    7   45 o  102.256   5.3001   71.203   7.2682  ?    70.504   10.340   71.886   10.219  101.743   7.5768  102.769   7.4133 -1.025963 10.60021     ? 
1 1 1    6    7   46 o   22.649   6.7254  -1.4922   3.8984  ?   -7.8699   5.7482   3.9397   5.3049   17.684   8.4723   27.615   10.447 -9.931675 13.45077     ? 
1 1 1    6    7   47 o   87.944   7.2812   54.468   8.4464  ?    59.910   11.379   47.792   12.604   93.236   9.0995   82.652   11.369 10.58351 14.56238     ? 
1 1 1    6    7   48 o   35.890   8.5246   8.0879   4.9005  ?    12.505   7.6516   5.0160   6.3808   41.477   12.624   30.302   11.459 11.17478 17.04920     ? 
1 1 1    6    7   49 o   86.820   7.3183   52.607   8.4033  ?    65.830   12.491   41.673   11.358   96.988   9.6015   76.652   11.047 20.33571 14.63668     ? 
1 1 1    6    7   50 o   89.895   6.0847   56.703   7.2484  ?    67.835   10.415   46.248   10.094   98.786   7.8604   81.004   9.2903 17.78255 12.16943     ? 
1 1 1    6    7   51 o   35.054   8.1629   7.3943   5.2182  ?   -1.3390   7.7043   14.797   7.0930   25.681   11.355   44.427   11.730 -18.74625 16.32583     ? 
1 1 1    6    7   52 o   38.589   8.5851   11.051   5.2513  ?    6.0118   7.7419   15.345   7.1466   32.356   12.524   44.823   11.745 -12.46676 17.17024     ? 
1 1 1    6    7   53 o   79.966   9.3165   52.579   9.0686  ?    21.307   12.749   84.612   12.903   50.774   16.417  109.158   8.8125 -58.38404 18.63308     ? 
1 1 1    6    7   54 o   22.655   7.2153  -1.6803   4.5296  ?   -1.5645   7.1530  -1.7578   5.8526   23.868   10.722   21.442   9.6587 2.426466 14.43054     ? 
1 1 1    6    7   55 o   21.539   6.9804  -3.2835   4.5883  ?   -0.8554   6.6666  -5.4688   6.3245   23.464   10.458   19.614   9.2482 3.849947 13.96084     ? 
1 1 1    6    7   56 o   66.176   7.1602   33.348   6.3385  ?    35.945   8.9841   30.774   8.9440   69.069   9.6977   63.284   10.537 5.785324 14.32034     ? 
1 1 1    6    7   57 o   43.942   9.1859   17.672   5.8394  ?    15.701   8.4762   19.453   8.0561   41.154   13.393   46.731   12.576 -5.577301 18.37179     ? 
1 1 1    6    8    0 o  443.457   7.5739  1322.29   44.987  360.000  1345.98   63.854  1298.95   63.392  447.413   10.654  439.501   10.768 -0.000000 0.000000  1.00 
1 1 1    6    8    1 o  405.603   6.0695  1095.36   29.898  356.900  1083.07   35.332  1126.36   56.108  401.727   6.5571  409.478   10.216 -7.750488 12.13910  0.94 
1 1 1    6    8    2 o  430.355   6.4252  1231.51   35.041  110.000  1207.21   42.808  1280.85   61.002  424.076   7.5258  436.634   10.416 -12.55823 12.85030  0.99 
1 1 1    6    8    3 o  305.141   5.8122  624.633   22.483  116.900  623.549   27.595  626.774   38.778  304.804   6.7497  305.477   9.4642 -0.6734619 11.62448  0.95 
1 1 1    6    8    4 o  423.204   5.6840  1204.01   31.914  129.600  1192.23   48.744  1212.85   42.220  421.353   8.6249  425.055   7.4055 -3.701721 11.36794  0.86 
1 1 1    6    8    5 o  945.300   8.3423  6008.56  105.774  254.000  6012.33  149.648  6004.81  149.528  945.595   11.799  945.004   11.797 0.5911255 16.68465  0.98 
1 1 1    6    8    6 o  826.563   7.5625  4592.35   83.841   52.100  4633.19  118.916  4552.00  118.225  830.219   10.679  822.907   10.711 7.311462 15.12498  0.97 
1 1 1    6    8    7 o  285.894   4.7289  548.687   18.134  205.700  553.774   25.679  543.627   25.610  287.216   6.6657  284.571   6.7097 2.645203 9.457886  0.90 
1 1 1    6    8    8 o  461.455   5.4660  1430.05   33.831  241.900  1439.17   47.908  1420.98   47.781  462.923   7.7158  459.987   7.7443 2.936157 10.93194  0.93 
1 1 1    6    8    9 o  385.522   5.5002  998.582   28.156  213.400  995.450   42.937  1000.95   37.293  384.952   8.3157  386.092   7.2013 -1.140259 11.00043  0.97 
1 1 1    6    8   10 o  255.470   5.3207  438.265   18.232  158.800  442.300   25.880  434.289   25.688  256.637   7.5182  254.302   7.5311 2.335175 10.64143  0.87 
1 1 1    6    8   11 o  230.907   4.5497  357.951   14.090  231.900  363.498   19.959  352.441   19.894  232.692   6.3949  229.123   6.4734 3.569229 9.099475  0.95 
1 1 1    6    8   12 o  425.115   5.7175  1214.16   32.263  146.300  1213.95   42.665  1214.43   49.306  425.128   7.4821  425.102   8.6474 0.2639771E-01 11.43501  0.98 
1 1 1    6    8   13 o  160.587   4.7482  172.770   10.149  274.200  170.137   13.493  176.200   15.401  159.192   6.3194  161.982   7.0885 -2.789719 9.496416  0.90 
1 1 1    6    8   14 f  153.997   4.4198  159.236   9.1251   61.200  153.552   12.902  164.925   12.908  151.244   6.3599  156.750   6.1393 -5.506088 8.839672  0.86 
1 1 1    6    8   15 o  300.239   5.2039  608.307   20.695  251.600  584.983   31.541  625.940   27.425  295.129   7.9678  305.350   6.6961 -10.22134 10.40782  0.77 
1 1 1    6    8   16 o  141.247   4.4389  133.922   8.4093  183.300  132.520   11.900  135.320   11.885  140.508   6.3145  141.986   6.2405 -1.478165 8.877869  0.47 
1 1 1    6    8   17 o  179.962   4.8498  217.099   11.593   5.4000  215.327   15.331  219.464   17.715  179.117   6.3815  180.808   7.3047 -1.690857 9.699585  0.87 
1 1 1    6    8   18 f  589.015   6.6406  2330.25   51.946  348.700  2331.20   68.813  2328.99   79.205  589.214   8.7070  588.816   10.029 0.3983154 13.28119  0.97 
1 1 1    6    8   19 o  569.829   7.8395  2191.83   58.730   24.700  2234.58   76.278  2129.60   92.038  576.797   9.8594  562.860   12.191 13.93616 15.67893  0.98 
1 1 1    6    8   20 o  663.056   7.1312  2958.03   62.773  131.600  2918.38   95.533  2988.15   83.273  659.062   10.807  667.051   9.3072 -7.989746 14.26238  0.99 
1 1 1    6    8   21 o  456.072   6.6040  1368.16   38.137  239.600  1482.80   67.113  1313.48   46.347  469.800   10.650  442.343   7.8116 27.45715 13.20805  0.95 
1 1 1    6    8   22 o  424.638   6.4989  1196.35   34.887   26.400  1253.83   61.142  1168.60   42.480  432.025   10.551  417.252   7.5904 14.77295 12.99784  0.98 
1 1 1    6    8   23 o  140.447   5.0923  134.325   9.4124  320.200  120.669   14.341  144.660   12.475  134.072   7.9747  146.822   6.3349 -12.75034 10.18463  0.55 
1 1 1    6    8   24 f  411.478   5.7067  1137.82   31.192  163.500  1144.40   41.403  1129.19   47.434  412.888   7.4762  410.069   8.6240 2.818756 11.41340  0.97 
1 1 1    6    8   25 o  188.888   5.0411  240.403   12.624  221.500  245.729   16.735  233.371   19.229  191.339   6.5208  186.437   7.6897 4.902802 10.08226  0.68 
1 1 1    6    8   26 o  125.455   4.7518  105.618   7.9946  332.500  108.265   11.405  103.060   11.210  127.001   6.6950  123.909   6.7449 3.091286 9.503512  0.47 
1 1 1    6    8   27 o  380.136   5.2007  970.199   26.517  326.800  975.158   37.575  965.279   37.426  381.104   7.3507  379.168   7.3590 1.935913 10.40139  0.87 
1 1 1    6    8   28 o  574.003   6.6207  2215.33   50.443  113.300  2209.12   77.040  2219.99   66.738  573.206   10.020  574.800   8.6562 -1.593323 13.24146  0.98 
1 1 1    6    8   29 f   72.153   17.501   31.804   21.235   37.900   44.547   28.201   15.119   32.271   80.491   24.177   63.815   25.310 16.67636 35.00131  0.52 
1 1 1    6    8   30 o  499.513   6.2066  1675.10   41.152  116.900  1661.76   54.316  1693.07   63.051  497.265   8.1436  501.761   9.3684 -4.496429 12.41316  0.98 
1 1 1    6    8   31 o  249.259   5.1574  415.917   17.115  358.000  405.662   22.730  429.345   26.008  245.747   6.8957  252.771   7.6709 -7.023880 10.31473  0.59 
1 1 1    6    8   32 o  396.473   5.2971  1056.51   28.167  196.700  1075.33   39.994  1037.99   39.677  399.981   7.4547  392.966   7.5277 7.014984 10.59427  0.95 
1 1 1    6    8   33 o  202.966   5.1246  277.105   13.837   52.000  278.354   18.451  275.499   20.918  203.520   6.7590  202.411   7.7048 1.108322 10.24924  0.72 
1 1 1    6    8   34 o  139.970   5.9471  133.596   10.614  ?   137.626   13.223  126.292   17.799  143.066   6.8906  136.874   9.6948 6.192337 11.89412     ? 
1 1 1    6    8   35 o  239.013   5.7686  375.038   17.590  ?   415.931   30.607  354.870   21.495  248.358   9.1881  229.669   6.9776 18.68845 11.53723     ? 
1 1 1    6    8   36 o  109.116   6.5444   83.038   8.7642  ?    73.454   15.503   87.540   10.625  104.184   11.094  114.048   6.9457 -9.863640 13.08875     ? 
1 1 1    6    8   37 o  309.907   5.4183  643.961   22.300  ?   622.913   29.330  672.801   34.332  304.039   7.1921  315.776   8.1058 -11.73718 10.83652     ? 
1 1 1    6    8   38 o  189.000   4.8292  240.805   12.238  ?   234.218   17.360  247.310   17.254  186.415   6.9430  191.585   6.7142 -5.170273 9.658453     ? 
1 1 1    6    8   39 o   95.701   5.3170   61.801   6.8081  ?    67.946   9.7847   56.034   9.4789  100.330   7.2709   91.071   7.7598 9.259377 10.63396     ? 
1 1 1    6    8   40 o   46.260   8.2542   15.531   5.1277  ?    12.437   8.0124   17.676   6.6732   42.436   12.919   50.085   10.278 -7.649578 16.50833     ? 
1 1 1    6    8   41 o   33.633   8.0363   7.2371   4.3490  ?    5.5902   6.4396   8.6181   5.8969   31.666   11.600   35.601   11.125 -3.935005 16.07266     ? 
1 1 1    6    8   42 o   85.558   6.1660   50.598   6.9426  ?    55.052   9.2474   44.846   10.510   90.085   7.6532   81.031   9.6698 9.053253 12.33195     ? 
1 1 1    6    8   43 o  147.944   4.9514  148.429   9.8238  ?   146.298   13.947  150.528   13.839  146.871   7.0798  149.016   6.9241 -2.144775 9.902810     ? 
1 1 1    6    8   44 o   89.963   5.5045   55.093   6.6309  ?    59.609   9.5110   50.822   9.2494   93.585   7.5770   86.342   7.9867 7.242828 11.00900     ? 
1 1 1    6    8   45 o   27.229   7.4825   2.8206   4.1146  ?   -0.6643   6.0186   5.8787   5.6380   23.588   10.242   30.870   10.911 -7.281815 14.96497     ? 
1 1 1    6    8   46 o   73.538   6.4367   37.225   6.3298  ?    38.124   8.6898   36.209   9.2387   74.564   8.6888   72.512   9.4990 2.051369 12.87342     ? 
1 1 1    6    8   47 o   77.601   7.0282   41.753   7.3042  ?    44.879   10.644   38.970   10.042   80.356   9.8757   74.846   10.003 5.509880 14.05636     ? 
1 1 1    6    8   48 o   37.615   7.9444   7.5930   4.8902  ?    18.622   7.8135   0.4905   6.2702   50.243   11.796   24.986   10.645 25.25769 15.88881     ? 
1 1 1    6    8   49 o   48.909   9.2802   18.424   6.3887  ?    13.019   9.5117   22.866   8.6235   42.373   14.204   55.446   11.948 -13.07365 18.56046     ? 
1 1 1    6    8   50 o   40.230   8.8061   11.910   5.2165  ?    13.204   7.8254   10.874   6.9982   41.963   12.765   38.496   12.134 3.467377 17.61217     ? 
1 1 1    6    8   51 o   55.066   8.1146   22.597   5.7998  ?    25.094   8.3659   20.287   8.0475   58.213   11.120   51.919   11.821 6.294537 16.22928     ? 
1 1 1    6    8   52 o   41.642   9.4371   13.121   5.9182  ?    14.665   9.0722   11.978   7.8085   43.468   13.828   39.816   12.846 3.652287 18.87410     ? 
1 1 1    6    8   53 o   41.690   10.173   12.713   7.4287  ?    19.574   10.257   5.1453   10.773   49.133   14.541   34.248   14.231 14.88578 20.34577     ? 
1 1 1    6    8   54 o   54.024   8.8151   23.181   6.2337  ?    26.964   9.4522   20.270   8.2927   57.932   12.529   50.115   12.404 7.816765 17.63021     ? 
1 1 1    6    8   55 o   39.071   8.7251   12.331   5.3017  ?    16.652   7.6086   8.2528   7.3914   44.814   12.290   33.329   12.388 11.48511 17.45022     ? 
1 1 1    6    8   56 o   33.191   8.0349   6.5933   5.1054  ?    15.792   7.3835  -1.8343   7.0673   43.346   12.190   23.037   10.472 20.30900 16.06982     ? 
1 1 1    6    9    0 o  249.607   6.4955  419.965   21.664   0.0000  399.705   30.502  440.589   30.774  243.482   9.3713  255.732   8.9969 0.000000 0.000000  0.93 
1 1 1    6    9    1 o  337.208   5.2865  766.164   23.665   63.800  783.428   31.496  743.783   35.862  341.616   6.8736  332.801   8.0338 8.815796 10.57305  0.94 
1 1 1    6    9    2 o  491.097   6.8281  1614.69   42.462  157.400  1602.71   51.986  1638.70   73.599  488.528   7.9336  493.665   11.115 -5.137085 13.65611  0.95 
1 1 1    6    9    3 o  706.426   8.3569  3363.15   74.711  354.600  3375.77   91.673  3338.21  128.923  708.760   9.6431  704.091   13.651 4.668640 16.71382  0.98 
1 1 1    6    9    4 o  242.068   5.2700  393.470   17.109   42.600  401.517   24.264  385.513   24.128  244.532   7.3979  239.605   7.5075 4.927505 10.53999  0.97 
1 1 1    6    9    5 o  496.780   6.4926  1658.11   43.258  283.500  1690.07   61.550  1626.91   60.809  501.513   9.1500  492.047   9.2137 9.466309 12.98518  0.95 
1 1 1    6    9    6 o  856.612   7.7645  4935.10   89.211  195.300  4946.73  126.290  4923.52  126.038  857.619   10.979  855.604   10.983 2.015808 15.52897  0.99 
1 1 1    6    9    7 o  864.013   8.4312  5017.82   96.695  279.600  4985.22  127.682  5061.65  148.068  860.930   11.057  867.097   12.731 -6.166931 16.86236  0.98 
1 1 1    6    9    8 o  321.459   4.8330  693.789   20.838  304.100  698.812   29.505  688.791   29.435  322.620   6.8184  320.297   6.8515 2.323181 9.666062  0.91 
1 1 1    6    9    9 o  307.685   5.1545  635.188   21.073  138.700  631.676   27.919  639.839   32.127  306.725   6.7861  308.646   7.7603 -1.920654 10.30893  0.93 
1 1 1    6    9   10 o   32.772   6.1357   7.4182   2.8042   37.500   9.7217   3.9983   5.1883   3.9339   37.313   8.2117   28.231   9.1190 9.081921 12.27139  0.39 
1 1 1    6    9   11 o  445.381   5.8101  1331.21   34.357  297.700  1321.88   45.391  1343.72   52.573  443.612   7.6285  447.150   8.7656 -3.537262 11.62024  0.93 
1 1 1    6    9   12 o  378.564   6.1691  954.904   29.609  235.700  938.876   36.214  987.224   51.424  373.922   7.2205  383.206   10.005 -9.283752 12.33824  0.90 
1 1 1    6    9   13 o  362.020   5.4343  882.935   26.096  197.300  900.173   34.622  860.259   39.709  366.163   7.0494  357.878   8.2723 8.285126 10.86858  0.98 
1 1 1    6    9   14 o  598.302   6.1980  2404.88   49.737  174.100  2431.74   70.551  2378.35   70.128  601.626   8.7429  594.979   8.7875 6.646667 12.39592  0.87 
1 1 1    6    9   15 o  206.064   4.8838  283.108   13.370  352.000  298.770   20.590  271.689   17.581  210.947   7.2771  201.182   6.5152 9.764206 9.767526  0.88 
1 1 1    6    9   16 o  105.374   4.8785   75.191   6.7992  135.400   70.078   10.315   79.120   9.0412  102.169   7.5272  108.578   6.2081 -6.409142 9.756989  0.80 
1 1 1    6    9   17 o  404.586   6.3930  1100.81   32.739  150.600  1104.04   40.166  1094.43   56.510  405.558   7.3838  403.613   10.439 1.945313 12.78606  0.96 
1 1 1    6    9   18 o  750.820   8.7084  3792.91   82.748  192.000  3799.73  101.482  3779.37  142.937  752.122   10.060  749.518   14.218 2.604065 17.41682  0.98 
1 1 1    6    9   19 o  596.923   7.1634  2393.27   57.350  314.300  2353.70   80.722  2433.60   81.493  591.938   10.167  601.908   10.094 -9.970703 14.32685  0.97 
1 1 1    6    9   20 o  165.931   4.9485  186.863   10.842  300.400  171.256   16.454  198.838   14.413  159.727   7.6801  172.136   6.2423 -12.40894 9.897036  0.25 
1 1 1    6    9   21 o  272.639   5.1225  497.614   18.534  145.900  507.586   28.480  490.289   24.411  274.987   7.7216  270.290   6.7333 4.697205 10.24502  0.90 
1 1 1    6    9   22 o  863.507   7.8415  5009.93   90.820  297.100  4972.74  128.170  5047.42  128.711  860.286   11.108  866.727   11.072 -6.441040 15.68301  0.99 
1 1 1    6    9   23 o  319.358   5.3390  687.938   22.601  359.700  661.839   34.358  707.846   30.007  313.967   8.1587  324.748   6.8889 -10.78174 10.67804  0.92 
1 1 1    6    9   24 o   79.711   5.1476   42.770   5.4861  324.600   39.153   7.8031   46.305   7.7148   76.366   7.6180   83.056   6.9252 -6.689651 10.29524  0.78 
1 1 1    6    9   25 o  397.080   5.6532  1056.61   29.815  350.900  1043.81   39.388  1073.80   45.626  394.300   7.4475  399.860   8.5070 -5.559662 11.30635  0.96 
1 1 1    6    9   26 o  346.701   5.4244  803.812   25.014  104.000  782.801   33.101  831.786   38.194  341.464   7.2272  351.938   8.0910 -10.47394 10.84876  0.91 
1 1 1    6    9   27 o  324.747   4.9812  708.138   21.694   74.800  692.143   30.613  724.272   30.747  321.059   7.1088  328.434   6.9795 -7.374390 9.962399  0.92 
1 1 1    6    9   28 o  604.222   6.8079  2454.78   54.581  329.300  2451.67   83.504  2457.10   72.120  603.781   10.311  604.664   8.8924 -0.8836670 13.61587  0.95 
1 1 1    6    9   29 o  217.736   5.1453  319.296   14.851  142.300  312.547   22.686  324.357   19.645  215.691   7.8414  219.781   6.6641 -4.090546 10.29063  0.45 
1 1 1    6    9   30 o  339.523   5.8685  774.624   26.707   83.100  736.027   37.402  814.778   38.149  330.885   8.4274  348.162   8.1692 -17.27698 11.73697  0.95 
1 1 1    6    9   31 f  625.028   6.9351  2626.49   57.537  224.300  2646.93   88.086  2611.28   75.987  626.994   10.474  623.062   9.0925 3.931885 13.87021  0.97 
1 1 1    6    9   32 o  357.187   5.5533  858.459   26.323  211.600  854.519   40.218  861.411   34.815  356.398   8.4132  357.976   7.2509 -1.577759 11.10666  0.85 
1 1 1    6    9   33 o  150.382   5.1833  152.119   10.398  ?   152.544   14.002  151.597   15.525  150.638   6.9300  150.127   7.7099 0.5107117 10.36665     ? 
1 1 1    6    9   34 o  222.384   5.1778  331.599   15.323  ?   323.872   20.323  341.778   23.325  219.433   6.9050  225.335   7.7174 -5.902191 10.35554     ? 
1 1 1    6    9   35 o   32.172   8.3348   4.3247   4.5764  ?    9.5016   7.9980   1.8048   5.5801   38.687   13.024   25.656   10.404 13.03078 16.66964     ? 
1 1 1    6    9   36 o   72.375   6.5850   34.253   6.2656  ?    41.236   10.173   29.986   7.9530   78.105   9.7107   66.646   8.8968 11.45911 13.17004     ? 
1 1 1    6    9   37 o   72.072   6.4023   34.878   6.1663  ?    32.374   8.2973   37.967   9.2156   69.209   8.9382   74.935   9.1689 -5.725533 12.80470     ? 
1 1 1    6    9   38 o  145.726   4.8985  143.294   9.5688  ?   139.541   13.645  146.925   13.423  143.830   7.0729  147.621   6.7789 -3.790955 9.796942     ? 
1 1 1    6    9   39 o  121.152   5.0445   99.373   8.1678  ?    90.408   11.615  108.142   11.488  115.691   7.4853  126.613   6.7643 -10.92150 10.08890     ? 
1 1 1    6    9   40 o  166.275   4.8612  186.659   10.839  ?   191.617   15.533  181.955   15.132  168.426   6.8760  164.125   6.8736 4.300888 9.722442     ? 
1 1 1    6    9   41 o  167.262   5.3251  192.379   11.702  ?   172.659   17.902  207.092   15.463  159.468   8.3698  175.055   6.5858 -15.58713 10.65013     ? 
1 1 1    6    9   42 o   89.650   5.9466   54.582   7.1126  ?    53.567   9.5403   55.852   10.672   88.774   8.0122   90.525   8.7894 -1.750763 11.89322     ? 
1 1 1    6    9   43 o   73.523   6.1666   37.147   6.0408  ?    34.353   8.8417   39.593   8.2727   70.820   9.3080   76.225   8.0914 -5.404701 12.33324     ? 
1 1 1    6    9   44 f  106.794   5.2885   77.608   7.5745  ?    78.684   10.811   76.569   10.616  107.518   7.4962  106.070   7.4619 1.447731 10.57700     ? 
1 1 1    6    9   45 o  161.560   4.9566  177.730   10.740  ?   178.994   15.295  176.500   15.085  162.118   7.0337  161.002   6.9855 1.116486 9.913142     ? 
1 1 1    6    9   46 o  126.873   5.5043  110.016   9.3303  ?   110.037   12.654  109.991   13.812  126.992   7.4289  126.754   8.1240 0.2383118 11.00857     ? 
1 1 1    6    9   47 o   80.298   7.7695   46.304   8.0945  ?    41.154   12.723   49.806   10.492   75.908   12.496   84.687   9.2366 -8.779099 15.53893     ? 
1 1 1    6    9   48 o   27.642   7.8329   2.9687   4.3888  ?    3.7054   6.6286   2.3936   5.8564   28.996   11.480   26.289   10.659 2.706768 15.66572     ? 
1 1 1    6    9   49 o   78.995   7.4719   44.483   7.8915  ?    45.115   11.662   43.949   10.718   79.332   10.959   78.658   10.159 0.6737442 14.94388     ? 
1 1 1    6    9   50 o   70.627   6.8490   35.146   6.4731  ?    37.055   9.5599   33.531   8.7963   72.328   9.8543   68.927   9.5146 3.400871 13.69795     ? 
1 1 1    6    9   51 o   66.324   7.6001   32.686   6.4080  ?    41.653   9.1013   23.871   9.0237   76.764   8.8394   55.884   12.366 20.87969 15.20023     ? 
1 1 1    6    9   52 o   77.094   8.9357   45.634   8.6724  ?    42.230   13.844   47.832   11.126   72.845   14.677   81.342   10.197 -8.496971 17.87148     ? 
1 1 1    6    9   53 o   38.973   9.5680   11.251   6.0218  ?    14.605   9.6041   9.0788   7.7299   42.561   14.272   35.384   12.747 7.176594 19.13594     ? 
1 1 1    6    9   54 o   30.704   8.8373   4.8378   5.7717  ?    6.7315   8.0540   2.8387   8.2752   32.481   12.718   28.927   12.273 3.553320 17.67452     ? 
1 1 1    6    9   55 o   17.090   5.8422  -9.8166   4.1639  ?   -3.1809   5.9574 -16.1546   5.8222   20.278   9.3637   13.903   6.9891 6.375164 11.68449     ? 
1 1 1    6    9   56 o   23.391   7.4367  -0.6823   4.8577  ?    0.4958   7.2359  -1.6490   6.5544   24.700   10.959   22.082   10.056 2.617489 14.87331     ? 
1 1 1    6   10    0 o  178.192   6.2891  214.738   14.945  180.000  211.464   21.118  218.024   21.153  176.811   8.9570  179.573   8.8309 -0.000000 0.000000  0.17 
1 1 1    6   10    1 o  239.906   4.9598  389.691   15.758  114.600  410.399   21.034  363.200   23.791  247.257   6.3424  232.555   7.6270 14.70174 9.919563  0.98 
1 1 1    6   10    2 f  317.622   6.2129  678.381   25.948  154.000  680.721   33.567  674.906   40.902  318.361   7.8609  316.883   9.6233 1.478149 12.42584  0.94 
1 1 1    6   10    3 o  1266.06   12.998 10858.42  208.180  328.300 10904.82  255.458 10766.68  359.205  1271.78   14.976  1260.33   21.249 11.44946 25.99568  0.99 
1 1 1    6   10    4 o  416.340   6.0530  1164.52   33.802  328.300  1166.32   47.836  1162.72   47.771  416.662   8.5594  416.018   8.5610 0.6434631 12.10597  0.78 
1 1 1    6   10    5 o  273.070   5.3908  500.786   19.745   91.100  502.792   27.951  498.787   27.896  273.616   7.6161  272.524   7.6315 1.092499 10.78167  0.19 
1 1 1    6   10    6 o  240.814   4.9272  388.461   15.751  115.800  395.769   24.172  383.068   20.764  242.758   7.4237  238.870   6.4807 3.887604 9.854491  0.87 
1 1 1    6   10    7 o  313.914   4.8015  661.673   20.216  203.600  670.779   28.653  652.647   28.527  316.066   6.7586  311.761   6.8220 4.304688 9.603048  0.77 
1 1 1    6   10    8 o  594.097   6.6525  2375.56   52.475  109.800  2353.58   79.911  2392.22   69.580  591.573   10.071  596.622   8.6948 -5.048889 13.30506  0.98 
1 1 1    6   10    9 f   76.961   4.8710   39.876   4.9611  266.000   39.128   7.6298   40.424   6.5301   76.326   7.4528   77.597   6.2741 -1.271133 9.742064  0.74 
1 1 1    6   10   10 o  380.840   5.4890  973.291   27.749   66.900  979.844   42.468  968.408   36.657  381.919   8.2902  379.761   7.1965 2.157959 10.97799  0.96 
1 1 1    6   10   11 o  321.084   5.2949  696.489   22.525  227.500  722.155   29.941  663.020   34.190  327.976   6.8061  314.192   8.1129 13.78387 10.58971  0.94 
1 1 1    6   10   12 o  303.138   5.2054  620.330   20.914   11.900  640.374   27.789  594.146   31.762  308.848   6.7082  297.428   7.9615 11.41959 10.41083  0.98 
1 1 1    6   10   13 f  422.550   5.2852  1198.90   29.953   34.200  1215.46   42.489  1182.54   42.233  425.453   7.4457  419.648   7.5031 5.804535 10.57045  0.97 
1 1 1    6   10   14 o  406.792   5.2147  1110.96   28.452   94.600  1098.64   40.169  1123.37   40.306  404.527   7.4032  409.058   7.3462 -4.531494 10.42949  0.82 
1 1 1    6   10   15 o  607.386   6.7573  2474.68   54.468  280.800  2500.55   83.519  2455.54   71.849  610.078   10.207  604.695   8.8585 5.383423 13.51464  0.98 
1 1 1    6   10   16 o  142.992   4.8742  138.728   9.2210   75.300  148.574   12.351  126.331   13.860  148.796   6.1886  137.187   7.5322 11.60936 9.748477  0.93 
1 1 1    6   10   17 o  173.960   5.6395  206.893   12.290  212.800  214.130   15.059  192.459   21.266  178.632   6.2850  169.288   9.3655 9.343506 11.27890  0.90 
1 1 1    6   10   18 o  253.533   5.4127  431.764   18.347  158.700  477.446   26.205  387.838   25.697  266.706   7.3253  240.360   7.9706 26.34598 10.82545  0.80 
1 1 1    6   10   19 o  272.271   5.4524  497.616   19.912  121.000  498.587   28.162  496.645   28.157  272.537   7.7041  272.005   7.7176 0.5319824 10.90477  0.90 
1 1 1    6   10   20 o  533.210   6.7809  1909.37   48.496  163.100  1908.04   68.660  1910.70   68.507  533.023   9.6036  533.397   9.5755 -0.3742065 13.56173  0.98 
1 1 1    6   10   21 o  441.184   6.2596  1306.97   37.040  286.800  1291.41   52.356  1322.56   52.408  438.553   8.9006  443.816   8.8039 -5.263519 12.51912  0.98 
1 1 1    6   10   22 o  126.080   5.3884  106.691   9.1114   78.900  108.428   12.994  105.012   12.779  127.089   7.6229  125.072   7.6177 2.017662 10.77674  0.83 
1 1 1    6   10   23 o   36.424   7.7222   8.8986   4.0755  115.900   10.315   6.0055   7.6891   5.5488   38.713   11.031   34.134   10.810 4.579418 15.44435  0.62 
1 1 1    6   10   24 o  456.715   5.9429  1400.25   36.042  220.300  1396.77   47.690  1404.89   55.038  456.096   7.7956  457.333   8.9723 -1.236420 11.88583  0.95 
1 1 1    6   10   25 o  231.074   4.7171  358.403   14.620   64.800  363.514   20.743  353.359   20.608  232.712   6.6456  229.436   6.6965 3.275162 9.434298  0.23 
1 1 1    6   10   26 o  229.086   4.7430  352.330   14.574  350.600  351.867   20.663  352.788   20.557  228.935   6.7292  229.236   6.6859 -0.3008881 9.485966  0.93 
1 1 1    6   10   27 o  218.878   4.7776  321.677   14.026  257.800  324.099   19.865  319.269   19.806  219.701   6.7410  218.056   6.7719 1.644531 9.555101  0.86 
1 1 1    6   10   28 o  462.141   6.0016  1431.71   36.809  297.500  1458.21   56.538  1412.21   48.495  465.783   9.0496  458.499   7.8856 7.284210 12.00329  0.96 
1 1 1    6   10   29 o  309.731   4.9609  644.420   20.608  210.200  653.733   29.232  635.217   29.058  311.958   6.9862  307.504   7.0452 4.453918 9.921717  0.95 
1 1 1    6   10   30 o  299.243   5.3692  603.623   21.278  190.500  614.140   28.089  589.462   32.595  302.361   6.9261  296.125   8.2063 6.236389 10.73842  0.40 
1 1 1    6   10   31 o   30.884   7.5158   5.3501   4.0207  292.100   1.4054   5.8669   8.8433   5.5210   25.778   10.586   35.990   10.672 -10.21203 15.03160  0.74 
1 1 1    6   10   32 o  133.650   5.2238  120.636   9.2850  272.800  124.737   12.475  115.544   13.903  136.232   6.8271  131.067   7.9084 5.164719 10.44755  0.86 
1 1 1    6   10   33 o   53.523   6.8789   19.717   4.8190  ?    18.401   6.9457   20.940   6.6915   51.299   10.449   55.747   8.9491 -4.447575 13.75777     ? 
1 1 1    6   10   34 o  221.196   5.5052  329.461   16.333  ?   331.990   23.098  326.932   23.099  222.048   7.7553  220.344   7.8157 1.704575 11.01041     ? 
1 1 1    6   10   35 o   58.842   7.5447   23.977   5.6683  ?    23.231   9.0341   24.462   7.2795   57.477   12.101   60.207   9.0143 -2.729946 15.08947     ? 
1 1 1    6   10   36 o  227.445   5.5836  348.578   17.023  ?   366.390   24.516  331.997   23.654  233.058   7.8427  221.832   7.9498 11.22585 11.16727     ? 
1 1 1    6   10   37 o  169.841   5.2604  196.077   11.833  ?   205.419   15.774  184.053   17.896  174.593   6.7360  165.089   8.0817 9.503540 10.52079     ? 
1 1 1    6   10   38 o   60.105   6.9544   25.667   5.2880  ?    18.232   7.6114   32.605   7.3521   50.751   11.453   69.459   7.8915 -18.70891 13.90881     ? 
1 1 1    6   10   39 o   78.859   6.1149   41.671   6.3741  ?    44.895   10.043   39.496   8.2484   81.329   9.2065   76.390   8.0503 4.939377 12.22976     ? 
1 1 1    6   10   40 o  159.513   5.2702  172.477   11.133  ?   170.384   17.101  174.017   14.668  158.554   8.0413  160.473   6.8145 -1.918808 10.54034     ? 
1 1 1    6   10   41 o  115.884   6.3259   92.788   9.1548  ?    87.798   15.976   95.227   11.171  113.185   10.524  118.584   7.0231 -5.398682 12.65186     ? 
1 1 1    6   10   42 o  153.634   5.7181  160.631   11.783  ?   159.556   16.665  161.706   16.662  153.112   8.1147  154.156   8.0585 -1.043884 11.43626     ? 
1 1 1    6   10   43 o  295.514   5.4505  596.183   21.362  ?   584.078   32.551  605.342   28.313  292.517   8.2963  298.510   7.0712 -5.992950 10.90094     ? 
1 1 1    6   10   44 o   68.491   6.2865   32.117   5.7679  ?    33.820   8.4163   30.609   7.9203   70.190   8.9397   66.792   8.8408 3.397575 12.57292     ? 
1 1 1    6   10   45 o  101.098   5.7258   69.552   7.7458  ?    64.214   10.551   75.792   11.407   96.906   8.1175  105.290   8.0774 -8.384605 11.45153     ? 
1 1 1    6   10   46 o   82.979   5.8942   47.234   6.5344  ?    53.324   9.4806   41.722   9.0188   88.139   8.0194   77.820   8.6404 10.31903 11.78843     ? 
1 1 1    6   10   47 o   79.469   7.6586   43.547   7.9980  ?    49.552   12.944   39.838   10.172   83.531   11.553   75.407   10.057 8.124298 15.31721     ? 
1 1 1    6   10   48 o   41.648   9.2522   12.812   5.8526  ?    9.8271   8.8590   15.123   7.7962   38.299   13.662   44.997   12.481 -6.697090 18.50449     ? 
1 1 1    6   10   49 o  117.220   5.4595   95.186   8.5701  ?    99.874   12.561   91.103   11.723  119.865   7.8126  114.575   7.6280 5.290276 10.91895     ? 
1 1 1    6   10   50 o   68.327   7.0326   32.999   6.4303  ?    35.912   9.4605   30.499   8.7667   71.127   9.9164   65.526   9.9747 5.600899 14.06516     ? 
1 1 1    6   10   51 o   33.393   8.6213   7.0372   5.1612  ?    3.9379   7.2785   10.172   7.3198   29.556   11.919   37.230   12.460 -7.674191 17.24255     ? 
1 1 1    6   10   52 o   36.377   7.9592   8.9508   5.7130  ?   -9.1186   9.9870   17.740   6.9651   24.352   11.525   48.401   10.981 -24.04929 15.91839     ? 
1 1 1    6   10   53 o   50.934   9.1043   21.045   6.0863  ?    21.530   9.9923   20.759   7.6741   50.482   14.175   51.387   11.429 -0.9050713 18.20863     ? 
1 1 1    6   10   54 o   24.958   7.9384  -1.9976   5.6381  ?    1.9083   8.2577  -5.4085   7.7166   27.866   12.048   22.051   10.340 5.815668 15.87672     ? 
1 1 1    6   10   55 f   24.360   7.7256  -1.1772   5.0745  ?    1.6209   8.2433  -2.8845   6.4391   27.374   11.935   21.347   9.8128 6.027750 15.45129     ? 
1 1 1    6   10   56 o   28.874   8.7393   4.2519   5.9818  ?    5.6153   9.0612   3.1987   7.9637   30.317   12.852   27.432   11.846 2.884619 17.47856     ? 
1 1 1    6   11    0 o  378.847   7.1754  965.934   36.401  180.000  979.658   51.585  952.323   51.372  381.540   10.096  376.154   10.199 0.000000 0.000000  1.00 
1 1 1    6   11    1 o  408.426   5.6068  1119.14   30.428  138.100  1110.05   40.288  1131.22   46.424  406.542   7.3883  410.309   8.4355 -3.767548 11.21359  0.97 
1 1 1    6   11    2 o  167.745   5.3794  189.236   11.457   32.300  189.722   14.101  188.294   19.655  168.105   6.2538  167.386   8.7545 0.7190552 10.75877  0.82 
1 1 1    6   11    3 o  249.358   5.5918  414.858   17.713  330.000  408.934   21.722  426.613   30.601  246.787   6.5623  251.930   9.0558 -5.142853 11.18352  0.88 
1 1 1    6   11    4 o   71.686   5.2623   34.529   5.0579  129.300   33.888   7.2082   35.151   7.0989   71.028   7.5660   72.344   7.3158 -1.315536 10.52457  0.23 
1 1 1    6   11    5 o  375.864   5.8490  949.230   29.486  184.500  936.875   41.650  961.644   41.749  373.408   8.3158  378.319   8.2274 -4.911377 11.69801  0.92 
1 1 1    6   11    6 o  248.836   4.9690  416.023   16.398   92.100  414.289   25.122  417.309   21.644  248.360   7.5413  249.312   6.4726 -0.9523163 9.938095  0.96 
1 1 1    6   11    7 o  185.311   4.4311  230.521   11.014   1.2000  231.902   15.585  229.142   15.567  185.866   6.2513  184.756   6.2818 1.110199 8.862288  0.71 
1 1 1    6   11    8 o  602.080   6.2093  2435.35   50.144  140.700  2443.09   70.990  2427.63   70.839  603.036   8.7766  601.124   8.7859 1.912659 12.41859  0.98 
1 1 1    6   11    9 o  203.961   5.1600  279.275   14.111   74.500  289.910   20.098  268.936   19.817  207.793   7.2110  200.130   7.3826 7.663223 10.31992  0.96 
1 1 1    6   11   10 o  320.517   5.2265  690.683   22.249  177.900  696.032   29.535  683.667   33.831  321.982   6.8388  319.051   7.9054 2.930878 10.45301  0.94 
1 1 1    6   11   11 o  317.751   5.2147  675.901   22.010  235.600  663.688   29.050  692.362   33.725  314.416   6.8885  321.086   7.8308 -6.670593 10.42939  0.97 
1 1 1    6   11   12 o  808.375   7.4681  4391.06   80.961  306.900  4503.09  115.458  4282.68  113.560  818.524   10.516  798.226   10.607 20.29797 14.93629  0.98 
1 1 1    6   11   13 o  545.719   5.9155  1999.63   43.298   66.900  2022.34   61.405  1977.18   61.062  548.803   8.3419  542.636   8.3895 6.166870 11.83092  0.95 
1 1 1    6   11   14 o  339.923   5.3271  776.231   24.052  255.300  780.022   31.908  771.242   36.601  340.907   6.9782  338.939   8.0510 1.968048 10.65425  0.97 
1 1 1    6   11   15 o  722.626   8.0105  3508.91   77.637  318.900  3451.32  109.459  3567.22  110.134  716.652   11.387  728.600   11.270 -11.94794 16.02099  0.95 
1 1 1    6   11   16 o  397.624   6.0072  1061.40   32.035  199.600  1083.47   45.555  1039.81   45.058  401.715   8.4545  393.534   8.5363 8.181519 12.01445  0.95 
1 1 1    6   11   17 o  313.388   6.2349  649.346   25.686  273.700  611.910   32.791  708.794   41.321  301.908   8.0975  324.869   9.4828 -22.96115 12.46973  0.98 
1 1 1    6   11   18 o  726.894   8.0438  3550.55   78.426  292.400  3551.03  110.804  3550.06  111.018  726.945   11.364  726.843   11.387 0.1018677 16.08769  0.96 
1 1 1    6   11   19 o  649.288   7.0402  2833.15   60.662  231.500  2819.78   92.679  2843.16   80.237  647.877   10.665  650.699   9.1932 -2.821777 14.08047  0.98 
1 1 1    6   11   20 o  327.774   5.9619  710.786   24.797   41.400  753.492   43.239  689.856   30.270  334.948   9.6243  320.600   7.0392 14.34814 11.92387  0.87 
1 1 1    6   11   21 o  569.104   6.0638  2174.87   46.287   28.200  2173.98   65.506  2175.76   65.415  568.987   8.5833  569.222   8.5679 -0.2343750 12.12767  0.98 
1 1 1    6   11   22 o  382.602   5.5761  982.575   28.316   40.700  985.009   43.316  980.758   37.418  382.983   8.4322  382.221   7.2987 0.7625427 11.15227  0.92 
1 1 1    6   11   23 o  193.945   4.6541  252.584   12.100  248.400  242.992   17.127  262.142   17.097  190.264   6.7112  197.626   6.4500 -7.361694 9.308198  0.71 
1 1 1    6   11   24 o  316.915   5.3387  674.997   22.464  320.800  678.960   29.773  669.760   34.227  318.023   6.9798  315.808   8.0803 2.215240 10.67749  0.92 
1 1 1    6   11   25 o  238.203   4.7330  380.867   15.120  296.700  389.931   21.517  372.025   21.251  241.003   6.6564  235.402   6.7304 5.601318 9.466001  0.75 
1 1 1    6   11   26 o  524.221   5.8542  1846.33   41.163  293.500  1840.97   58.223  1851.70   58.203  523.458   8.2926  524.985   8.2655 -1.526978 11.70837  0.97 
1 1 1    6   11   27 o  237.679   4.7787  379.327   15.228  294.600  394.287   21.633  364.636   21.438  242.328   6.6557  233.029   6.8589 9.298477 9.557340  0.89 
1 1 1    6   11   28 o  359.202   5.5955  867.921   26.663   65.200  861.567   40.767  872.671   35.246  357.996   8.4899  360.409   7.2911 -2.412537 11.19102  0.96 
1 1 1    6   11   29 o  407.969   6.8840  1125.72   36.951   50.900  1151.76   48.118  1088.30   57.687  413.885   8.6678  402.053   10.697 11.83258 13.76806  0.95 
1 1 1    6   11   30 o  111.515   6.2399   82.019   8.8037  281.300   78.888   10.695   88.599   15.505  108.334   7.3603  114.695   10.078 -6.361221 12.47989  0.67 
1 1 1    6   11   31 o  300.102   6.0666  611.207   23.068   48.700  622.282   28.447  589.940   39.420  304.276   6.9701  295.927   9.9314 8.348419 12.13322  0.85 
1 1 1    6   11   32 o  302.987   5.4337  621.665   21.812  ?   646.119   29.018  589.903   33.072  309.968   6.9795  296.006   8.3298 13.96210 10.86733     ? 
1 1 1    6   11   33 o  424.617   6.9957  1213.78   39.006  ?   1201.91   50.166  1231.91   62.028  422.266   8.8573  426.969   10.831 -4.702515 13.99145     ? 
1 1 1    6   11   34 o  136.680   4.9339  125.711   9.0445  ?   127.640   12.888  123.839   12.696  137.713   6.9772  135.647   6.9781 2.066315 9.867870     ? 
1 1 1    6   11   35 o  488.941   7.0956  1625.95   43.746  ?   1594.12   75.738  1641.89   53.590  484.558   11.653  493.324   8.0989 -8.766724 14.19111     ? 
1 1 1    6   11   36 o  118.127   5.0380   94.011   7.9738  ?   100.191   11.416   88.125   11.142  121.927   6.9806  114.326   7.2661 7.600975 10.07598     ? 
1 1 1    6   11   37 o  112.328   5.6168   86.049   8.3368  ?    90.584   11.065   80.095   12.679  115.866   7.1199  108.790   8.6890 7.075928 11.23354     ? 
1 1 1    6   11   38 o  211.887   4.8233  302.950   13.708  ?   303.752   19.481  302.163   19.291  212.161   6.8457  211.614   6.7966 0.5464478 9.646611     ? 
1 1 1    6   11   39 o   63.282   6.6323   27.212   5.6122  ?    24.429   7.8145   30.175   8.0651   59.911   9.7246   66.653   9.0212 -6.741703 13.26461     ? 
1 1 1    6   11   40 o  202.339   4.8323  276.902   13.114  ?   278.929   18.669  274.927   18.425  203.065   6.8541  201.613   6.8136 1.451675 9.664557     ? 
1 1 1    6   11   41 o   65.212   7.2003   29.691   5.9836  ?    28.895   9.5161   30.212   7.6953   63.833   11.539   66.592   8.6154 -2.759342 14.40068     ? 
1 1 1    6   11   42 o   78.575   5.8838   42.241   6.1826  ?    39.801   8.9094   44.507   8.5865   76.317   8.7037   80.832   7.9197 -4.514954 11.76757     ? 
1 1 1    6   11   43 o   75.331   6.5297   38.267   6.5394  ?    32.695   8.6481   45.708   9.9932   69.016   9.3421   81.646   9.1253 -12.63020 13.05934     ? 
1 1 1    6   11   44 o   41.523   8.3418   12.408   4.8713  ?    11.610   6.9988   13.158   6.7844   40.360   12.026   42.687   11.563 -2.327251 16.68351     ? 
1 1 1    6   11   45 o   85.805   5.7864   50.398   6.6488  ?    54.422   9.5372   46.594   9.2739   89.180   7.9731   82.429   8.3880 6.750931 11.57271     ? 
1 1 1    6   11   46 o   29.182   8.2875   3.3943   4.9303  ?   -0.3922   8.5769   5.2630   6.0254   28.143   12.223   30.221   11.195 -2.077475 16.57500     ? 
1 1 1    6   11   47 o   33.729   8.9922   6.2384   5.2574  ?    7.8569   9.2823   5.4740   6.3792   36.607   13.827   30.851   11.501 5.755350 17.98449     ? 
1 1 1    6   11   48 o   53.935   9.2614   22.606   6.6759  ?    18.233   10.060   26.047   8.9242   48.644   14.401   59.226   11.649 -10.58144 18.52284     ? 
1 1 1    6   11   49 o   57.055   8.2929   21.520   6.1299  ?    36.312   10.503   13.878   7.5490   71.125   11.009   42.984   12.405 28.14094 16.58573     ? 
1 1 1    6   11   50 o   70.697   7.2151   35.337   6.7736  ?    39.999   10.525   32.042   8.8500   74.457   10.539   66.936   9.8573 7.520370 14.43021     ? 
1 1 1    6   11   51 o   26.864   7.8351   0.4046   5.1522  ?   -8.0421   7.8841   6.7002   6.8066   21.478   10.186   32.251   11.908 -10.77288 15.67029     ? 
1 1 1    6   11   52 o   31.748   8.7998   5.5996   5.8589  ?   -8.3648   12.321   9.6799   6.6601   27.608   12.984   35.888   11.881 -8.279699 17.59956     ? 
1 1 1    6   11   53 o   30.782   8.8424   4.4466   5.4527  ?    7.9750   9.3970   2.6555   6.6951   34.740   13.696   26.824   11.188 7.916864 17.68483     ? 
1 1 1    6   11   54 o   35.615   9.3598   9.1368   6.3314  ?    3.3689   8.9169   15.002   8.9916   29.543   12.643   41.686   13.805 -12.14300 18.71966     ? 
1 1 1    6   11   55 o   32.389   8.8048   7.8723   5.3499  ?    8.7169   8.0835   7.2140   7.1365   33.454   12.838   31.324   12.053 2.129990 17.60951     ? 
1 1 1    6   12    0 o  290.335   7.5914  559.018   25.766  180.000  587.744   51.328  549.341   29.792  294.887   13.035  285.784   7.7851 -0.000000 0.000000  0.33 
1 1 1    6   12    1 o  357.442   5.8742  857.544   25.485  266.000  856.617   30.181  859.846   47.575  357.228   6.2989  357.656   9.9171 -0.4282837 11.74842  0.95 
1 1 1    6   12    2 o  380.122   6.2351  974.631   30.011  147.800  982.614   36.886  958.995   51.621  382.548   7.1887  377.696   10.190 4.851898 12.47019  0.95 
1 1 1    6   12    3 o  675.110   8.1239  3067.51   69.417   95.900  3071.00   85.132  3060.59  119.915  676.019   9.3888  674.202   13.260 1.816467 16.24775  0.98 
1 1 1    6   12    4 o  255.937   5.3457  439.850   18.351  168.600  444.566   26.021  435.183   25.883  257.303   7.5396  254.571   7.5803 2.731705 10.69143  0.92 
1 1 1    6   12    5 o  337.932   5.6750  766.953   25.722  281.700  776.216   36.470  757.784   36.284  339.964   7.9979  335.900   8.0533 4.063934 11.35002  0.59 
1 1 1    6   12    6 o  549.532   6.3927  2029.82   46.617  317.700  2023.73   71.266  2034.37   61.631  548.737   9.6826  550.328   8.3494 -1.591492 12.78539  0.99 
1 1 1    6   12    7 o  168.206   4.4277  189.918   9.9894  170.800  191.394   14.147  188.451   14.107  168.858   6.2463  167.553   6.2772 1.304291 8.855485  0.95 
1 1 1    6   12    8 o  156.135   4.7505  163.900   9.8556  275.900  165.478   13.108  161.847   14.949  157.012   6.2241  155.258   7.1784 1.754532 9.500965  0.90 
1 1 1    6   12    9 o  329.899   5.2804  729.804   23.124  126.600  737.160   35.417  724.338   30.529  331.319   7.9697  328.478   6.9293 2.841125 10.56082  0.91 
1 1 1    6   12   10 o  777.910   7.2647  4066.24   75.800   93.300  4091.90  107.441  4040.80  106.954  780.355   10.265  775.464   10.283 4.891113 14.52940  0.98 
1 1 1    6   12   11 o  725.557   7.5147  3544.31   72.396   9.0000  3588.68   96.147  3486.23  110.015  730.914   9.8072  720.201   11.389 10.71301 15.02944  0.99 
1 1 1    6   12   12 o  916.649   8.8096  5645.04  107.200   22.900  5677.01  163.979  5621.18  141.665  918.755   13.307  914.544   11.549 4.210999 17.61919  0.98 
1 1 1    6   12   13 o  333.290   5.3616  749.686   23.708  127.700  776.049   31.617  715.825   35.833  340.044   6.9321  326.535   8.1814 13.50861 10.72329  0.95 
1 1 1    6   12   14 o  391.897   5.5567  1031.16   28.927  267.900  1032.19   38.350  1029.81   44.061  392.150   7.2910  391.645   8.3875 0.5044250 11.11347  0.93 
1 1 1    6   12   15 o  441.407   5.8329  1309.71   34.172   98.700  1319.57   45.265  1296.64   52.108  443.376   7.6114  439.437   8.8406 3.939453 11.66571  0.87 
1 1 1    6   12   16 o  584.595   8.6592  2297.27   67.897  122.200  2284.85   96.035  2309.68   96.007  583.011   12.281  586.179   12.211 -3.167419 17.31832  0.98 
1 1 1    6   12   17 o  492.525   6.1234  1632.95   40.041  345.600  1597.85   60.790  1659.84   53.215  487.796   9.2911  497.254   7.9787 -9.457642 12.24685  0.83 
1 1 1    6   12   18 o  439.683   6.2428  1298.03   36.816   70.200  1302.35   52.088  1293.71   52.044  440.416   8.8176  438.950   8.8396 1.465729 12.48556  0.96 
1 1 1    6   12   19 o  200.545   4.9539  269.509   13.182  223.200  272.853   20.236  267.043   17.374  201.613   7.4833  199.477   6.4935 2.135712 9.907827  0.74 
1 1 1    6   12   20 o  243.789   4.6936  398.905   15.348  277.800  398.279   21.749  399.526   21.661  243.598   6.6564  243.980   6.6191 -0.3818512 9.387259  0.85 
1 1 1    6   12   21 o  201.906   5.0218  272.825   13.469  168.500  267.830   17.776  279.558   20.638  199.755   6.6346  204.057   7.5404 -4.301331 10.04367  0.85 
1 1 1    6   12   22 o  149.342   5.1189  151.635   10.061   70.700  138.561   15.420  161.328   13.277  143.648   8.0032  155.036   6.3845 -11.38832 10.23783  0.71 
1 1 1    6   12   23 o  390.363   5.2120  1022.95   27.282  302.900  1057.91   38.830  988.871   38.339  396.953   7.2930  383.772   7.4480 13.18088 10.42404  0.94 
1 1 1    6   12   24 o  409.815   5.7375  1128.69   31.222  158.200  1132.21   41.366  1124.04   47.595  410.603   7.5109  409.027   8.6753 1.575745 11.47496  0.86 
1 1 1    6   12   25 o  259.469   4.7831  452.053   16.646   78.100  452.537   23.585  451.573   23.498  259.607   6.7733  259.332   6.7555 0.2757568 9.566298  0.88 
1 1 1    6   12   26 o  255.292   5.4972  438.409   18.611   16.300  433.630   28.463  441.978   24.598  254.043   8.3531  256.541   7.1487 -2.497330 10.99446  0.93 
1 1 1    6   12   27 o  132.781   4.8733  118.409   8.6786  195.200  119.863   12.368  116.999   12.181  133.583   6.9026  131.978   6.8812 1.604736 9.746651  0.91 
1 1 1    6   12   28 o  224.773   4.7772  339.394   14.399  217.900  329.952   20.335  348.888   20.391  221.633   6.8406  227.913   6.6704 -6.279953 9.554484  0.92 
1 1 1    6   12   29 o  275.392   5.2742  509.983   19.257   75.900  508.532   29.538  511.056   25.397  275.002   8.0080  275.781   6.8658 -0.7785034 10.54835  0.87 
1 1 1    6   12   30 o  164.647   5.8180  180.542   12.224   80.700  176.603   15.040  188.208   20.983  162.100   6.9175  167.193   9.3566 -5.092575 11.63602  0.86 
1 1 1    6   12   31 o   66.943   7.6872   30.372   6.4460  ?    29.534   7.9954   31.929   10.895   66.216   9.0024   67.669   12.463 -1.453835 15.37436     ? 
1 1 1    6   12   32 o  181.167   5.1055  219.077   12.312  ?   234.728   18.833  207.394   16.271  186.748   7.5188  175.587   6.9087 11.16069 10.21093     ? 
1 1 1    6   12   33 o  450.773   6.4033  1370.59   38.705  ?   1414.60   55.014  1327.46   54.464  457.966   8.9561  443.580   9.1541 14.38568 12.80654     ? 
1 1 1    6   12   34 o  237.977   5.2207  381.586   16.480  ?   381.815   25.252  381.417   21.752  237.955   7.9118  237.998   6.8138 -0.4322815E-01 10.44149     ? 
1 1 1    6   12   35 o  161.682   5.9658  176.824   12.092  ?   175.742   21.251  177.343   14.705  161.113   9.8339  162.250   6.7569 -1.137100 11.93151     ? 
1 1 1    6   12   36 o  154.151   5.2447  160.709   10.728  ?   162.703   14.224  158.077   16.339  155.337   6.8267  152.964   7.9639 2.373367 10.48938     ? 
1 1 1    6   12   37 o   59.937   6.3904   24.347   5.1361  ?    24.239   7.3373   24.450   7.1920   59.799   9.1478   60.075   8.9255 -0.2754517 12.78071     ? 
1 1 1    6   12   38 o   85.125   5.6014   49.303   6.3519  ?    42.954   9.0171   55.557   8.9493   79.603   8.4453   90.647   7.3606 -11.04399 11.20273     ? 
1 1 1    6   12   39 o  133.745   5.0071  121.176   8.9672  ?   113.895   12.742  128.321   12.622  129.719   7.3233  137.771   6.8304 -8.052963 10.01420     ? 
1 1 1    6   12   40 o  204.367   5.3345  285.934   14.379  ?   267.931   22.049  299.254   18.966  198.475   8.2825  210.258   6.7251 -11.78233 10.66896     ? 
1 1 1    6   12   41 o  143.319   6.5757  139.676   12.288  ?   144.386   19.996  136.819   15.576  144.927   10.286  141.712   8.1946 3.215942 13.15144     ? 
1 1 1    6   12   42 o  136.019   6.5564  129.224   11.710  ?   143.495   15.666  111.156   17.628  145.055   8.0518  126.982   10.350 18.07312 13.11284     ? 
1 1 1    6   12   43 o  144.044   8.9037  154.487   14.696  ?   164.415   17.231  128.000   28.144  154.941   8.2913  133.147   15.759 21.79430 17.80734     ? 
1 1 1    6   12   44 o   90.381   6.7032   55.753   7.8446  ?    54.360   9.8323   58.192   13.012   89.134   8.2240   91.628   10.587 -2.493546 13.40631     ? 
1 1 1    6   12   45 o  134.021   5.5286  122.105   9.8834  ?   112.594   13.158  134.419   14.972  128.152   7.6548  139.891   7.9792 -11.73857 11.05729     ? 
1 1 1    6   12   46 o   90.332   7.1717   54.742   8.4699  ?    75.647   13.538   41.297   10.857  104.062   9.6993   76.602   10.567 27.46021 14.34349     ? 
1 1 1    6   12   47 o   37.287   8.4302   9.9380   4.7363  ?    10.247   7.1701   9.6987   6.3087   37.858   12.318   36.716   11.513 1.142250 16.86041     ? 
1 1 1    6   12   48 o   41.095   8.5062   12.185   5.9341  ?    0.6205   9.0464   20.919   7.8619   29.229   12.624   52.962   11.404 -23.73291 17.01249     ? 
1 1 1    6   12   49 o   59.855   7.4049   26.003   5.7793  ?    25.261   8.5588   26.624   7.8353   58.350   11.344   61.360   9.5202 -3.010361 14.80978     ? 
1 1 1    6   12   50 o   31.136   8.1395   5.2821   4.8536  ?    0.2200   7.0076   9.9492   6.7288   25.555   11.074   36.717   11.932 -11.16143 16.27898     ? 
1 1 1    6   12   51 o  116.156   5.7644   96.096   8.7789  ?    73.312   12.331  119.516   12.502  101.367   9.0690  130.944   7.1180 -29.57710 11.52881     ? 
1 1 1    6   12   52 o   85.450   6.3813   53.542   7.2567  ?    49.204   10.608   57.357   9.9484   81.657   9.6856   89.243   8.3111 -7.586006 12.76265     ? 
1 1 1    6   12   53 o   40.805   9.2393   13.819   5.7206  ?    13.968   8.0716   13.668   8.1089   41.013   13.043   40.598   13.090 0.4150314 18.47862     ? 
1 1 1    6   12   54 o   51.488   10.102   23.913   7.1114  ?    25.060   8.6684   21.553   12.437   55.357   12.019   47.620   16.240 7.736912 20.20379     ? 
1 1 1    6   12   55 o   43.687   9.8775   18.071   6.6844  ?    22.547   9.6206   13.894   9.2940   48.855   13.976   38.519   13.962 10.33567 19.75508     ? 
1 1 1    6   13    0 f  291.589   7.4805  552.154   25.618  180.000  617.335   51.419  530.632   29.547  302.319   12.732  280.859   7.8572 -0.000000 0.000000  1.00 
1 1 1    6   13    1 o  425.215   6.1343  1224.80   30.280  128.800  1235.09   35.031  1194.39   60.213  428.961   6.0885  421.468   10.651 7.492981 12.26864  0.95 
1 1 1    6   13    2 o  404.286   6.1394  1099.00   30.111  123.500  1100.33   35.668  1095.71   56.178  404.858   6.5682  403.714   10.374 1.144440 12.27889  0.92 
1 1 1    6   13    3 o  390.351   6.0447  1020.32   28.654   16.500  1015.98   33.919  1031.14   53.549  389.039   6.5002  391.664   10.193 -2.625214 12.08939  0.97 
1 1 1    6   13    4 o  289.379   5.6004  563.197   19.663  352.200  564.328   23.298  560.394   36.660  289.969   5.9903  288.790   9.4643 1.178772 11.20078  0.91 
1 1 1    6   13    5 o  208.262   4.8680  291.609   13.449  195.400  294.244   17.794  288.098   20.539  209.377   6.3360  207.148   7.3921 2.228867 9.735953  0.71 
1 1 1    6   13    6 o  269.706   4.6594  488.256   16.855  107.800  482.079   23.829  494.441   23.843  267.997   6.6290  271.414   6.5496 -3.417053 9.318825  0.97 
1 1 1    6   13    7 o  322.029   4.8496  696.049   20.946  227.500  704.053   29.692  688.119   29.554  323.873   6.8350  320.185   6.8816 3.687622 9.699158  0.86 
1 1 1    6   13    8 o  362.300   5.0138  881.014   24.364  175.000  888.825   34.560  873.297   34.353  363.897   7.0806  360.703   7.1004 3.193665 10.02751  0.84 
1 1 1    6   13    9 o  488.997   6.0440  1602.52   39.227   40.600  1626.05   60.180  1585.13   51.725  492.073   9.1180  485.921   7.9362 6.152435 12.08806  0.96 
1 1 1    6   13   10 o  301.081   5.1454  607.397   20.594  118.400  600.763   27.287  616.177   31.390  299.190   6.7995  302.972   7.7244 -3.782074 10.29076  0.91 
1 1 1    6   13   11 o  308.314   5.9578  647.153   23.200   40.700  665.891   28.600  611.096   39.674  314.992   6.7693  301.636   9.8060 13.35605 11.91561  0.94 
1 1 1    6   13   12 o  648.842   7.0010  2822.20   60.323  175.700  2789.23   79.656  2866.53   92.368  644.475   9.2149  653.210   10.542 -8.735229 14.00206  0.93 
1 1 1    6   13   13 o  299.174   5.1895  600.832   20.615   80.000  601.199   27.295  600.346   31.455  299.299   6.7992  299.050   7.8418 0.2481995 10.37895  0.54 
1 1 1    6   13   14 o  189.358   5.1957  240.792   13.186  336.000  251.896   18.653  229.700   18.643  193.728   7.1785  184.988   7.5135 8.739288 10.39148  0.91 
1 1 1    6   13   15 o  171.174   5.1865  196.671   11.908  291.100  197.650   16.788  195.680   16.892  171.604   7.2935  170.745   7.3760 0.8584595 10.37309  0.60 
1 1 1    6   13   16 o  459.079   5.9317  1416.66   36.127  276.900  1402.81   55.184  1427.04   47.792  457.077   9.0012  461.081   7.7278 -4.004242 11.86342  0.98 
1 1 1    6   13   17 o  543.192   6.8234  1981.64   49.713  205.100  1992.93   70.587  1970.54   70.025  544.726   9.6610  541.659   9.6383 3.066589 13.64673  0.94 
1 1 1    6   13   18 o  453.545   7.1014  1389.55   42.343  178.000  1342.19   66.252  1422.26   55.055  446.893   11.053  460.197   8.9193 -13.30426 14.20273  0.94 
1 1 1    6   13   19 o  511.655   5.7610  1757.78   39.535  349.700  1778.83   56.129  1737.06   55.696  514.696   8.1304  508.615   8.1641 6.081451 11.52199  0.97 
1 1 1    6   13   20 o  232.418   4.6972  362.636   14.641   64.600  357.342   20.774  367.860   20.637  230.730   6.7126  234.105   6.5723 -3.375427 9.394359  0.88 
1 1 1    6   13   21 o   26.750   7.1025   3.0837   3.4582  269.300   5.4199   5.4070   1.4664   4.4987   30.381   10.691   23.119   9.3535 7.261629 14.20496  0.34 
1 1 1    6   13   22 o  266.362   5.1459  474.251   18.199  209.500  490.754   27.994  462.170   23.951  270.339   7.7203  262.385   6.8056 7.953918 10.29175  0.89 
1 1 1    6   13   23 o  287.573   4.8480  555.290   18.699  190.800  551.146   26.493  559.403   26.396  286.503   6.8942  288.644   6.8179 -2.141785 9.696055  0.90 
1 1 1    6   13   24 o  116.626   5.4845   92.984   8.4009  175.000  101.645   11.153   81.625   12.772  123.037   6.7582  110.215   8.6397 12.82198 10.96894  0.77 
1 1 1    6   13   25 o  137.514   4.7955  126.915   8.8393  324.600  133.585   12.647  120.544   12.359  141.047   6.6850  133.981   6.8775 7.066132 9.591063  0.88 
1 1 1    6   13   26 o  134.994   4.8896  122.389   8.8524  136.200  125.220   12.608  119.635   12.433  136.535   6.8844  133.453   6.9455 3.081650 9.779295  0.73 
1 1 1    6   13   27 o  259.237   4.8404  451.454   16.830  145.400  446.157   23.835  456.720   23.766  257.718   6.8953  260.757   6.7951 -3.039063 9.680821  0.90 
1 1 1    6   13   28 o  244.263   4.7901  400.921   15.693  215.900  396.270   22.198  405.568   22.188  242.844   6.8148  245.682   6.7333 -2.837921 9.580112  0.72 
1 1 1    6   13   29 o  218.585   5.5382  322.521   16.160  217.300  288.283   22.961  356.131   22.749  207.011   8.2693  230.159   7.3691 -23.14713 11.07630  0.95 
1 1 1    6   13   30 o  204.054   5.0759  278.016   13.805  ?   263.307   18.340  297.249   20.972  197.891   6.9094  210.216   7.4377 -12.32555 10.15180     ? 
1 1 1    6   13   31 o  440.925   5.9471  1309.68   34.807  ?   1309.66   46.035  1309.71   53.183  441.062   7.7816  440.788   8.9954 0.2740784 11.89410     ? 
1 1 1    6   13   32 o  362.822   5.9635  887.230   29.010  ?   920.298   41.232  854.813   40.824  369.541   8.3186  356.103   8.5471 13.43805 11.92694     ? 
1 1 1    6   13   33 o   49.650   7.9038   17.422   5.1685  ?    21.135   7.3329   13.756   7.2860   55.016   10.316   44.285   11.977 10.73132 15.80761     ? 
1 1 1    6   13   34 o  156.617   5.8649  163.016   11.644  ?   173.472   20.353  157.930   14.197  160.132   9.4761  153.101   6.9133 7.031586 11.72987     ? 
1 1 1    6   13   35 o   76.017   6.4799   40.830   6.3059  ?    31.562   9.7640   47.463   8.2593   68.163   10.680   83.870   7.3420 -15.70723 12.95987     ? 
1 1 1    6   13   36 o  120.269   6.2935   96.396   10.068  ?    85.381   13.252  111.431   15.483  112.288   8.7991  128.250   9.0004 -15.96249 12.58693     ? 
1 1 1    6   13   37 o  112.691   5.1032   85.777   7.7084  ?    90.284   11.021   81.461   10.786  115.600   7.1076  109.781   7.3249 5.818893 10.20645     ? 
1 1 1    6   13   38 o   27.227   7.4318   3.1852   3.9335  ?    0.8235   5.9334   5.0370   5.2540   25.087   10.504   29.367   10.516 -4.279270 14.86369     ? 
1 1 1    6   13   39 o  124.234   5.0311  104.571   8.3710  ?   112.150   11.932   97.225   11.747  128.703   6.9121  119.765   7.3125 8.937691 10.06228     ? 
1 1 1    6   13   40 o   62.129   6.8363   27.049   5.4932  ?    22.811   7.8636   31.089   7.6768   56.717   10.730   67.541   8.4740 -10.82415 13.67256     ? 
1 1 1    6   13   41 o   31.177   7.5396   3.0900   4.2646  ?    12.415   6.9671  -2.4973   5.3929   41.712   11.880   20.641   9.2873 21.07065 15.07925     ? 
1 1 1    6   13   42 o   71.108   6.1829   34.658   5.8808  ?    38.084   8.4158   31.389   8.2212   74.599   8.4108   67.616   9.0648 6.983528 12.36576     ? 
1 1 1    6   13   43 o   33.613   8.3144   6.3464   5.2307  ?    11.701   6.6771  -2.1584   8.4154   40.451   11.664   26.774   11.852 13.67733 16.62883     ? 
1 1 1    6   13   44 o  136.672   5.1009  127.508   9.3338  ?   138.081   13.361  117.429   13.045  142.275   7.0012  131.069   7.4203 11.20628 10.20182     ? 
1 1 1    6   13   45 o  111.535   5.6414   83.876   8.3461  ?   102.093   12.915   70.812   10.937  121.734   7.9095  101.337   8.0462 20.39693 11.28284     ? 
1 1 1    6   13   46 o   31.317   7.6443   4.1224   4.7521  ?   -4.8215   6.8956   12.212   6.5580   21.841   10.081   40.793   11.494 -18.95188 15.28857     ? 
1 1 1    6   13   47 o   49.433   9.0478   18.630   5.9823  ?    18.921   7.7521   18.201   9.4063   50.227   11.721   48.639   13.787 1.588531 18.09554     ? 
1 1 1    6   13   48 o   36.739   9.6155   8.5386   6.3504  ?    6.2609   9.1031   10.698   8.8634   34.386   13.504   39.092   13.692 -4.706318 19.23105     ? 
1 1 1    6   13   49 o   56.088   7.7410   23.625   5.6497  ?    19.594   8.3106   27.088   7.7035   50.482   12.370   61.694   9.3093 -11.21230 15.48191     ? 
1 1 1    6   13   50 o   35.163   8.5176   8.7303   5.0127  ?    5.2435   7.4249   11.651   6.7950   31.105   12.202   39.222   11.887 -8.116997 17.03526     ? 
1 1 1    6   13   51 o   31.434   7.5236   2.5131   4.7769  ?    15.287   7.3251  -6.9384   6.3010   43.976   12.058   18.891   9.0013 25.08454 15.04722     ? 
1 1 1    6   13   52 o   33.640   8.8402   8.0579   5.3438  ?    6.7743   8.0063   9.0891   7.1763   32.498   12.693   34.783   12.308 -2.284897 17.68037     ? 
1 1 1    6   13   53 o   36.968   8.8068   11.057   5.6494  ?    4.4704   8.6990   15.862   7.4293   30.259   12.697   43.677   12.208 -13.41754 17.61358     ? 
1 1 1    6   13   54 o   25.335   8.2088  -1.1376   5.8967  ?   -0.3308   7.0227  -3.0660   10.857   23.840   10.672   26.829   12.476 -2.988340 16.41769     ? 
1 1 1    6   14    0 o  180.793   7.2693  221.201   15.294  180.000  222.171   30.054  220.862   17.767  180.598   12.546  180.987   7.3462 -0.000000 0.000000  0.98 
1 1 1    6   14    1 o  376.773   5.8663  957.722   25.679   95.300  962.368   29.693  943.937   51.146  378.703   5.8456  374.842   10.173 3.861053 11.73264  0.89 
1 1 1    6   14    2 o  457.979   6.3307  1423.77   33.673  126.500  1439.38   38.991  1377.97   66.788  463.125   6.2768  452.833   10.996 10.29196 12.66141  0.89 
1 1 1    6   14    3 o  629.612   7.3159  2648.51   53.519   49.900  2633.96   61.730  2692.58  107.400  626.420   7.3469  632.805   12.653 -6.385071 14.63172  0.95 
1 1 1    6   14    4 o  318.019   5.6601  689.462   20.830  161.000  700.074   24.105  658.168   41.393  323.010   5.5636  313.027   9.8586 9.983551 11.32018  0.89 
1 1 1    6   14    5 o  482.349   5.7486  1560.96   35.998  223.100  1557.96   45.491  1565.98   58.879  481.793   7.0394  482.905   9.0901 -1.112000 11.49713  0.91 
1 1 1    6   14    6 o  928.118   8.2360  5789.22  102.528  122.100  5785.09  144.980  5793.35  145.012  927.786   11.650  928.450   11.645 -0.6632080 16.47192  0.99 
1 1 1    6   14    7 o  416.822   5.2524  1166.18   29.365   29.500  1170.20   41.579  1162.18   41.479  417.540   7.4243  416.105   7.4319 1.434479 10.50487  0.96 
1 1 1    6   14    8 o  642.281   7.4482  2771.37   64.164  339.500  2741.71   90.632  2801.18   90.851  638.831   10.577  645.731   10.489 -6.899719 14.89648  0.94 
1 1 1    6   14    9 o  1070.70   9.9538  7725.66  141.560  172.700  7812.56  188.154  7612.31  214.893  1077.89   13.014  1063.51   15.065 14.38257 19.90752  0.99 
1 1 1    6   14   10 o  430.353   6.8682  1247.30   38.853  129.300  1261.37   50.330  1226.56   61.121  433.430   8.6574  427.277   10.665 6.152832 13.73645  0.86 
1 1 1    6   14   11 o  642.487   6.9820  2777.28   59.560  104.000  2806.85   79.051  2738.46   90.585  646.521   9.1159  638.453   10.578 8.068359 13.96397  0.96 
1 1 1    6   14   12 o  940.810   9.0148  5957.22  112.609   91.500  5996.81  149.303  5904.97  171.501  944.610   11.784  937.010   13.646 7.599731 18.02965  0.99 
1 1 1    6   14   13 f  442.374   6.2435  1313.69   37.038  158.400  1276.40   52.010  1352.06   52.758  436.002   8.8934  448.746   8.7653 -12.74429 12.48695  0.95 
1 1 1    6   14   14 o  582.990   6.6139  2284.25   51.200  277.800  2268.96   77.999  2295.82   67.868  581.220   10.005  584.760   8.6529 -3.539734 13.22781  0.98 
1 1 1    6   14   15 o  178.994   4.5591  215.006   10.946   70.800  215.796   15.526  214.226   15.433  179.321   6.4551  178.668   6.4401 0.6535492 9.118248  0.95 
1 1 1    6   14   16 f  240.249   5.8333  394.125   17.549   55.500  368.827   30.439  406.721   21.479  234.324   9.6848  246.175   6.5049 -11.85112 11.66654  0.93 
1 1 1    6   14   17 o  163.437   4.9949  179.413   10.833  113.800  178.568   16.552  180.047   14.328  163.089   7.5668  163.785   6.5221 -0.6961365 9.989736  0.73 
1 1 1    6   14   18 o  168.467   5.5863  186.861   12.037  220.900  178.829   14.779  202.682   20.743  163.222   6.7508  173.711   8.9026 -10.48859 11.17269  0.67 
1 1 1    6   14   19 o   48.111   6.4634   15.911   4.0724  115.100   14.674   5.9004   17.036   5.6277   45.855   9.8845   50.366   8.3305 -4.511055 12.92677  0.12 
1 1 1    6   14   20 o  353.948   5.9440  839.092   27.898  199.700  856.451   43.010  826.484   36.656  357.063   8.9804  350.832   7.7896 6.230621 11.88804  0.33 
1 1 1    6   14   21 o  537.805   6.3898  1940.29   45.600  317.600  1964.13   69.983  1922.71   60.112  540.601   9.6514  535.010   8.3768 5.590210 12.77967  0.97 
1 1 1    6   14   22 o  389.193   5.6087  1015.25   29.030   0.3000  1000.59   38.491  1034.59   44.210  385.981   7.4348  392.405   8.3996 -6.424225 11.21737  0.94 
1 1 1    6   14   23 o  322.173   5.3740  697.585   22.997  212.400  700.353   30.503  693.940   35.005  322.948   7.0418  321.398   8.1200 1.549774 10.74810  0.79 
1 1 1    6   14   24 o  690.692   6.7840  3207.98   62.848  110.500  3232.39   89.151  3183.87   88.611  693.304   9.5869  688.079   9.6012 5.225220 13.56809  0.97 
1 1 1    6   14   25 o  335.819   5.0448  757.670   22.722  285.000  746.368   32.138  768.964   32.128  333.310   7.1887  338.327   7.0799 -5.016846 10.08968  0.92 
1 1 1    6   14   26 o  201.336   5.1486  273.482   13.726  259.600  265.016   20.992  279.805   18.141  198.571   7.8816  204.101   6.6267 -5.530273 10.29725  0.91 
1 1 1    6   14   27 o  477.529   6.1091  1536.34   38.695  191.100  1519.31   59.126  1549.11   51.178  475.094   9.2784  479.965   7.9496 -4.871063 12.21823  0.96 
1 1 1    6   14   28 o  532.454   6.4149  1902.59   45.327  314.100  1948.12   69.717  1869.25   59.657  537.821   9.6644  527.087   8.4383 10.73376 12.82987  0.94 
1 1 1    6   14   29 f  223.852   6.2227  339.407   18.151  ?   329.220   29.146  345.860   23.198  220.974   9.8338  226.729   7.6280 -5.755112 12.44544     ? 
1 1 1    6   14   30 o  332.060   5.0538  741.935   22.508  ?   735.506   31.913  748.297   31.749  330.621   7.1963  333.499   7.0977 -2.877441 10.10761     ? 
1 1 1    6   14   31 o  228.989   5.5729  353.385   17.107  ?   361.042   23.976  345.443   24.417  231.537   7.7201  226.440   8.0393 5.096970 11.14589     ? 
1 1 1    6   14   32 o  457.976   6.0273  1414.58   36.658  ?   1410.13   48.518  1420.49   55.960  457.333   7.9094  458.620   9.0970 -1.286743 12.05465     ? 
1 1 1    6   14   33 o  181.982   4.8027  223.165   11.719  ?   216.681   16.605  229.598   16.540  179.334   6.9032  184.629   6.6792 -5.295044 9.605489     ? 
1 1 1    6   14   34 o  333.432   6.3190  758.912   26.520  ?   732.567   45.887  772.125   32.497  328.522   10.414  338.343   7.1607 -9.821472 12.63799     ? 
1 1 1    6   14   35 o   95.518   5.7104   62.243   7.2416  ?    67.011   9.8249   56.573   10.715   99.625   7.3525   91.412   8.7394 8.212997 11.42090     ? 
1 1 1    6   14   36 o  157.565   5.2628  167.573   11.024  ?   165.921   14.619  169.751   16.786  156.746   6.9536  158.385   7.9016 -1.639420 10.52553     ? 
1 1 1    6   14   37 o  130.458   4.9680  115.144   8.6854  ?   109.905   12.312  120.335   12.254  127.476   7.2008  133.441   6.8465 -5.965294 9.936041     ? 
1 1 1    6   14   38 o   82.613   5.6110   46.286   6.2101  ?    49.552   8.9250   43.220   8.6466   85.454   7.7866   79.772   8.0811 5.681984 11.22207     ? 
1 1 1    6   14   39 o   34.022   7.8208   7.4795   4.2386  ?    4.3692   6.0007   10.577   5.9878   29.350   11.109   38.694   11.011 -9.343664 15.64163     ? 
1 1 1    6   14   40 o  169.949   5.2552  195.182   11.890  ?   186.756   15.745  206.366   18.140  165.817   7.0791  174.081   7.7688 -8.263779 10.51039     ? 
1 1 1    6   14   41 o   48.473   8.6104   17.261   5.7313  ?    11.902   8.3384   22.059   7.8906   41.401   13.266   55.544   10.980 -14.14303 17.22085     ? 
1 1 1    6   14   42 o   34.787   8.6375   7.6825   5.0400  ?    9.2689   6.6413   5.5282   7.7394   36.722   11.847   32.852   12.573 3.870094 17.27506     ? 
1 1 1    6   14   43 o  135.970   6.0166  122.437   10.503  ?   112.465   12.877  142.260   18.154  128.342   7.4802  143.598   9.4256 -15.25572 12.03316     ? 
1 1 1    6   14   44 o   25.114   7.5353   0.6158   4.3465  ?    1.2231   6.7987   0.1960   5.6525   26.668   11.209   23.560   10.074 3.108889 15.07056     ? 
1 1 1    6   14   45 o   88.959   6.1610   54.853   7.3230  ?    54.485   9.9199   55.293   10.856   88.757   8.3325   89.161   9.0775 -0.4035339 12.32202     ? 
1 1 1    6   14   46 o   43.840   8.8222   14.541   5.5674  ?    10.709   8.1520   17.891   7.6217   38.797   13.149   48.883   11.766 -10.08598 17.64444     ? 
1 1 1    6   14   47 o   27.946   8.3549   1.6004   5.2963  ?    1.1394   8.4841   1.8948   6.7796   28.875   12.344   27.016   11.263 1.859272 16.70989     ? 
1 1 1    6   14   48 o  110.174   5.6336   84.704   8.3173  ?    86.176   12.066   83.371   11.481  111.010   8.1034  109.338   7.8285 1.672539 11.26724     ? 
1 1 1    6   14   49 o   31.466   8.3133   6.0268   4.8275  ?    3.3701   7.1733   8.2260   6.5266   28.806   11.753   34.126   11.761 -5.319183 16.62652     ? 
1 1 1    6   14   50 o   13.220   6.6609 -18.7826   3.1506  ?  -16.5251   5.4506 -19.9154   3.8610   13.220   6.6609  ?   ?       ?      ?     ? 
1 1 1    6   14   51 o   30.681   8.3980   5.2433   5.1139  ?    9.2227   7.3390   1.4876   7.1297   35.055   12.442   26.306   11.282 8.749548 16.79599     ? 
1 1 1    6   14   52 o   29.322   8.0077   4.5171   4.8402  ?   -0.7514   6.9377   9.5133   6.7561   23.836   10.643   34.808   11.967 -10.97202 16.01544     ? 
1 1 1    6   14   53 o   49.609   9.1089   21.361   6.1471  ?    18.232   9.5852   23.547   8.0115   45.249   14.191   53.969   11.423 -8.720020 18.21786     ? 
1 1 1    6   15    0 o  1075.89   15.017  7719.88  187.039  180.000  7957.55  377.881  7642.76  215.257  1085.51   25.987  1066.26   15.058 -0.000000 0.000000  1.00 
1 1 1    6   15    1 o  792.347   8.4910  4219.75   90.238  260.000  4186.76  127.196  4253.18  128.040  789.229   12.016  795.466   12.001 -6.237976 16.98200  0.97 
1 1 1    6   15    2 o  405.098   6.0509  1112.27   28.452  333.400  1122.88   32.923  1080.95   56.544  409.070   6.0004  401.127   10.509 7.943085 12.10174  0.93 
1 1 1    6   15    3 o  417.797   6.2020  1171.10   31.412  327.800  1169.82   37.168  1174.29   58.763  417.506   6.6372  418.088   10.479 -0.5820313 12.40398  0.91 
1 1 1    6   15    4 o  269.654   5.4052  489.919   16.930  240.500  491.757   19.568  484.450   33.761  270.725   5.3889  268.583   9.3715 2.142731 10.81044  0.94 
1 1 1    6   15    5 o  302.051   5.6851  617.021   20.769  154.200  623.104   24.605  601.951   38.733  304.726   6.0199  299.376   9.6457 5.350342 11.37015  0.73 
1 1 1    6   15    6 o  312.001   5.6752  649.935   21.482  129.900  645.201   25.393  661.853   40.290  310.080   6.1054  313.923   9.5686 -3.842865 11.35048  0.87 
1 1 1    6   15    7 o  162.986   4.8327  179.004   10.460  218.500  183.812   13.954  172.837   15.803  165.503   6.2858  160.468   7.3423 5.034912 9.665376  0.72 
1 1 1    6   15    8 o  193.371   5.1990  251.109   13.476  313.400  241.377   19.093  260.769   19.023  189.632   7.5065  197.110   7.1953 -7.477478 10.39808  0.08 
1 1 1    6   15    9 o  543.929   6.3713  1987.27   46.014  243.500  1991.21   60.934  1982.04   70.190  544.604   8.3417  543.253   9.6328 1.351196 12.74263  0.99 
1 1 1    6   15   10 f  457.163   7.0903  1413.51   42.536  273.400  1453.70   55.183  1354.66   66.771  465.304   8.8419  449.022   11.087 16.28180 14.18067  0.42 
1 1 1    6   15   11 o  874.573   10.182  5148.58  117.062   1.3000  5161.00  151.314  5130.06  184.747  876.158   12.876  872.988   15.778 3.170105 20.36468  0.99 
1 1 1    6   15   12 o  671.731   7.6384  3031.51   68.820  272.400  3046.01   97.483  3017.09   97.171  673.334   10.794  670.128   10.811 3.205811 15.27671  0.98 
1 1 1    6   15   13 o  620.256   6.3388  2583.34   52.734  248.400  2614.71   74.869  2552.46   74.287  623.994   8.9454  616.518   8.9835 7.475952 12.67764  0.97 
1 1 1    6   15   14 o  147.988   5.0028  146.488   9.8335  105.600  150.605   15.086  143.447   12.967  149.781   7.5090  146.195   6.6127 3.586884 10.00568  0.56 
1 1 1    6   15   15 o  788.865   9.0276  4180.10   89.932  128.700  4204.31  156.372  4168.13  109.932  790.168   14.754  787.562   10.407 2.605530 18.05510  0.96 
1 1 1    6   15   16 o  517.782   6.2542  1793.79   42.959  155.600  1846.50   66.244  1755.53   56.434  524.269   9.4204  511.295   8.2289 12.97366 12.50833  0.98 
1 1 1    6   15   17 o  471.331   5.5656  1491.67   35.184  236.100  1474.02   49.674  1509.44   49.843  468.531   7.9043  474.130   7.8375 -5.599274 11.13124  0.92 
1 1 1    6   15   18 o  427.306   5.8154  1228.05   32.978   2.3000  1239.12   43.691  1213.40   50.277  429.591   7.5824  425.021   8.8193 4.569641 11.63070  0.96 
1 1 1    6   15   19 o  696.218   7.8626  3258.26   73.407   59.600  3350.45  104.978  3170.06  102.688  705.855   11.088  686.580   11.151 19.27539 15.72527  0.97 
1 1 1    6   15   20 o  323.998   5.3921  707.820   23.145  165.900  686.513   35.338  723.828   30.629  319.671   8.2416  328.325   6.9552 -8.654175 10.78420  0.80 
1 1 1    6   15   21 o  549.823   7.3078  2018.01   50.741  210.800  2077.62   88.728  1989.04   61.854  555.562   11.907  544.086   8.4757 11.47595 14.61556  0.95 
1 1 1    6   15   22 o  263.177   5.8037  461.426   19.408   51.300  477.517   33.562  453.341   23.789  266.522   9.3883  259.833   6.8260 6.689636 11.60750  0.93 
1 1 1    6   15   23 o  620.364   6.8888  2588.07   56.747   8.6000  2582.50   75.092  2595.49   86.649  619.720   9.0338  621.008   10.403 -1.287903 13.77769  0.97 
1 1 1    6   15   24 o  242.038   4.8058  393.460   15.601  200.400  399.401   22.162  387.624   21.965  243.850   6.7758  240.226   6.8169 3.624420 9.611564  0.95 
1 1 1    6   15   25 o  384.672   5.2554  994.089   27.086  261.600  931.727   37.904  1059.16   38.720  372.331   7.5898  397.013   7.2712 -24.68216 10.51072  0.94 
1 1 1    6   15   26 o  200.822   4.7520  271.004   12.800  307.500  271.922   18.137  270.093   18.067  201.161   6.7220  200.483   6.7187 0.6776428 9.503978  0.75 
1 1 1    6   15   27 o   78.331   5.6759   41.563   5.9052  ?    35.014   8.3720   48.046   8.3305   72.129   8.6536   84.534   7.3471 -12.40486 11.35185     ? 
1 1 1    6   15   28 o  209.025   5.1055  293.703   14.194  ?   292.411   18.869  295.385   21.541  208.536   6.7460  209.514   7.6653 -0.9778595 10.21103     ? 
1 1 1    6   15   29 o   80.905   5.9795   44.330   6.3578  ?    42.918   9.9630   45.300   8.2577   79.773   9.3113   82.037   7.5046 -2.263863 11.95906     ? 
1 1 1    6   15   30 o  120.161   5.3265   97.841   8.4795  ?    92.943   12.862  101.606   11.277  117.442   8.1653  122.881   6.8421 -5.438858 10.65298     ? 
1 1 1    6   15   31 o  154.504   5.9601  157.675   11.601  ?   151.523   14.034  170.952   20.616  149.994   6.9754  159.014   9.6660 -9.019043 11.92010     ? 
1 1 1    6   15   32 f   32.401   7.6540   6.5947   4.0015  ?    4.2683   5.7963   8.7131   5.5310   29.130   10.942   35.672   10.705 -6.542030 15.30806     ? 
1 1 1    6   15   33 o  102.413   6.2511   71.286   8.5284  ?    61.890   12.076   80.633   12.045   95.589   9.4190  109.236   8.2211 -13.64734 12.50219     ? 
1 1 1    6   15   34 o  146.947   6.3880  146.424   12.246  ?   145.689   19.727  146.886   15.620  146.472   10.041  147.421   7.8994 -0.9495697 12.77603     ? 
1 1 1    6   15   35 o  155.626   5.9323  164.334   11.695  ?   164.893   14.370  163.239   20.129  156.276   6.8553  154.975   9.6837 1.301865 11.86462     ? 
1 1 1    6   15   36 o  194.872   4.8333  256.638   12.632  ?   251.559   17.861  261.720   17.866  192.929   6.9022  196.816   6.7678 -3.886963 9.666626     ? 
1 1 1    6   15   37 f   30.588   7.2588   4.5957   4.0030  ?    10.603   5.7549  -1.0355   5.5717   38.743   10.714   22.434   9.7960 16.30866 14.51764     ? 
1 1 1    6   15   38 o  121.568   5.3563  100.452   8.6755  ?   101.276   11.646   99.425   13.005  122.218   7.1039  120.917   8.0184 1.301743 10.71266     ? 
1 1 1    6   15   39 o   73.927   5.9468   37.276   5.8941  ?    38.341   8.4898   36.285   8.1894   74.940   8.4462   72.914   8.3737 2.025810 11.89357     ? 
1 1 1    6   15   40 o   60.429   6.4598   24.978   5.2268  ?    27.119   7.5846   23.041   7.2130   62.910   8.9884   57.947   9.2803 4.963928 12.91956     ? 
1 1 1    6   15   41 o  174.689   5.6143  208.669   13.149  ?   209.653   18.909  207.747   18.296  175.039   8.0540  174.339   7.8241 0.6996460 11.22868     ? 
1 1 1    6   15   42 o  129.024   5.4231  113.741   9.3297  ?   114.282   12.552  113.075   13.946  129.496   7.2267  128.552   8.0881 0.9439087 10.84629     ? 
1 1 1    6   15   43 o  108.507   5.9257   81.276   8.4872  ?    81.776   11.090   80.569   13.186  109.182   7.5729  107.832   9.1164 1.349625 11.85148     ? 
1 1 1    6   15   44 o   58.002   7.4216   23.943   5.6017  ?    24.519   8.5168   23.503   7.4367   57.966   11.360   58.037   9.5532 -0.7114792E-01 14.84323     ? 
1 1 1    6   15   45 o   88.293   6.7714   55.272   7.9469  ?    48.922   11.508   61.059   10.987   83.070   10.329   93.515   8.7594 -10.44577 13.54275     ? 
1 1 1    6   15   46 o   73.465   6.3537   37.634   6.2347  ?    42.349   9.2945   33.777   8.4067   77.637   8.9256   69.293   9.0450 8.343697 12.70741     ? 
1 1 1    6   15   47 o   86.984   7.1562   53.215   8.1626  ?    70.120   12.226   39.618   10.964   99.774   9.1355   74.194   11.018 25.58002 14.31249     ? 
1 1 1    6   15   48 o   54.292   7.6653   21.660   5.4724  ?    26.602   8.0529   17.421   7.4595   60.842   9.8679   47.741   11.733 13.10107 15.33064     ? 
1 1 1    6   15   49 o   58.595   19.056   30.106   34.376  ?    32.908   45.534   26.393   52.419   59.112   26.755   58.078   27.142 1.033508 38.11221     ? 
1 1 1    6   15   50 o   37.017   8.5897   10.140   5.1366  ?    15.094   7.5486   5.8687   7.0097   43.290   12.378   30.743   11.913 12.54780 17.17945     ? 
1 1 1    6   15   51 o   30.762   8.4653   5.9858   5.0388  ?    4.9715   7.3571   6.8819   6.9154   29.854   12.002   31.670   11.941 -1.815317 16.93055     ? 
1 1 1    6   15   52 o   29.644   8.1132   5.1955   4.8414  ?    1.0567   7.0333   8.9225   6.6743   25.408   11.052   33.881   11.881 -8.472939 16.22643     ? 
1 1 1    6   15   53 o   28.225   8.3703   4.3905   5.2464  ?    3.5038   8.6920   4.8987   6.5802   28.497   12.341   27.953   11.311 0.5444546 16.74052     ? 
1 1 1    6   16    0 o  672.531   11.390  3006.39   96.730   0.0000  3158.07  169.487  2933.11  117.800  684.582   18.489  660.480   13.309 -0.000000 0.000000  1.00 
1 1 1    6   16    1 o  383.796   6.2388  984.294   30.265  323.900  975.011   36.967  1003.17   52.709  381.140   7.2311  386.452   10.169 -5.312836 12.47756  0.95 
1 1 1    6   16    2 o  467.375   8.4417  1455.99   39.559   6.5000  1449.90   43.327  1486.52   96.990  464.796   6.9497  469.953   15.387 -5.157135 16.88350  0.90 
1 1 1    6   16    3 o  496.588   8.8704  1650.41   47.287  297.700  1645.52   52.844  1670.08  105.929  495.102   7.9575  498.073   15.856 -2.971069 17.74090  0.97 
1 1 1    6   16    4 o  141.540   6.6639  130.730   9.6552  123.200  128.719   10.604  140.485   23.355  138.506   5.7078  144.575   12.044 -6.068954 13.32785  0.79 
1 1 1    6   16    5 o   37.624   7.3662   10.222   3.3610  127.600   10.956   3.7194   6.9548   7.8471   39.787   7.2362   35.460   12.833 4.326599 14.73244  0.66 
1 1 1    6   16    6 o  120.120   5.4067   93.352   8.2837   31.600   86.303   10.080  108.010   14.537  113.403   6.6272  126.838   8.5447 -13.43477 10.81350  0.90 
1 1 1    6   16    7 f  271.782   5.4425  495.804   19.840  330.500  498.680   28.141  492.962   27.976  272.566   7.6974  270.999   7.6964 1.566956 10.88504  0.96 
1 1 1    6   16    8 o  484.529   6.4434  1576.39   41.874   57.900  1556.61   59.033  1596.43   59.406  481.467   9.1412  487.591   9.0835 -6.123566 12.88690  0.98 
1 1 1    6   16    9 f  499.953   7.3030  1676.33   47.976   3.9000  1665.31   61.821  1693.03   76.069  497.973   9.2557  501.934   11.299 -3.960907 14.60595  0.97 
1 1 1    6   16   10 o  1147.39   10.498  8833.58  159.763   38.500  9044.80  246.214  8679.97  209.968  1158.91   15.839  1135.87   13.782 23.04199 20.99560  0.99 
1 1 1    6   16   11 o  371.784   5.5035  929.689   27.137  110.000  916.242   41.448  939.778   35.902  369.396   8.3654  374.172   7.1535 -4.775909 11.00693  0.93 
1 1 1    6   16   12 o  196.994   4.9994  260.239   13.080  284.100  262.328   19.985  258.673   17.299  197.673   7.5377  196.316   6.5696 1.357315 9.998811  0.88 
1 1 1    6   16   13 o  590.583   6.6836  2349.11   52.394  241.400  2300.26   79.621  2386.42   69.583  585.077   10.146  596.089   8.7029 -11.01196 13.36716  0.95 
1 1 1    6   16   14 o  164.375   5.0054  183.089   10.888   32.400  169.371   16.443  193.799   14.529  158.826   7.7188  169.924   6.3748 -11.09897 10.01087  0.70 
1 1 1    6   16   15 o  473.258   7.1474  1478.73   44.341  132.100  1626.13   72.033  1388.81   56.264  491.833   10.919  454.683   9.2257 37.15060 14.29479  0.81 
1 1 1    6   16   16 o  206.640   5.3705  287.280   14.852  283.100  267.913   21.147  306.135   20.865  199.743   7.8930  213.537   7.2848 -13.79337 10.74092  0.89 
1 1 1    6   16   17 o  352.628   5.5035  839.166   25.715  198.900  863.673   34.110  806.903   39.138  358.662   7.0905  346.595   8.4189 12.06714 11.00691  0.96 
1 1 1    6   16   18 o  289.198   5.2682  561.937   20.203  168.700  563.372   26.656  559.999   30.969  289.663   6.8608  288.733   7.9967 0.9298401 10.53648  0.91 
1 1 1    6   16   19 o  264.602   5.1932  473.313   18.214  157.300  447.984   27.550  492.980   24.276  258.240   7.9538  270.965   6.6795 -12.72501 10.38643  0.81 
1 1 1    6   16   20 f  182.680   6.1110  224.282   14.966  349.700  223.053   21.481  225.441   20.863  182.187   8.7903  183.172   8.4918 -0.9847717 12.22207  0.64 
1 1 1    6   16   21 o  403.723   5.7145  1096.74   30.604  242.800  1085.66   46.762  1105.05   40.477  401.874   8.6752  405.572   7.4408 -3.697845 11.42905  0.95 
1 1 1    6   16   22 o  439.557   5.4552  1298.40   32.161  229.600  1283.63   45.456  1313.20   45.509  437.049   7.7542  442.064   7.6752 -5.014618 10.91037  0.93 
1 1 1    6   16   23 o  163.536   5.3274  183.479   11.425  350.100  204.712   15.252  156.330   17.246  174.584   6.5133  152.489   8.4321 22.09521 10.65476  0.91 
1 1 1    6   16   24 o  327.321   5.0120  720.084   22.002  108.600  708.401   31.119  731.762   31.111  324.660   7.1463  329.982   7.0292 -5.321075 10.02391  0.93 
1 1 1    6   16   25 o  246.773   4.7954  409.209   15.871  188.700  417.089   22.547  401.470   22.344  249.130   6.7475  244.416   6.8158 4.714020 9.590776  0.87 
1 1 1    6   16   26 o  404.210   6.4612  1098.27   33.138  ?   1093.92   40.695  1106.85   57.092  403.296   7.5230  405.123   10.507 -1.827484 12.92236     ? 
1 1 1    6   16   27 o  480.456   6.9135  1557.62   42.102  ?   1558.75   51.712  1555.41   72.513  481.168   8.0125  479.743   11.269 1.424530 13.82708     ? 
1 1 1    6   16   28 o  140.593   5.2170  132.377   9.7630  ?   127.943   12.936  138.245   14.881  137.897   6.9940  143.289   7.7429 -5.391830 10.43399     ? 
1 1 1    6   16   29 o  214.144   5.8119  308.144   15.755  ?   311.951   27.301  306.244   19.291  214.957   9.4690  213.330   6.7419 1.626556 11.62389     ? 
1 1 1    6   16   30 o   68.129   6.2896   32.140   5.5918  ?    36.141   7.4238   26.893   8.5013   73.221   7.5590   63.037   10.055 10.18431 12.57914     ? 
1 1 1    6   16   31 o  164.778   5.9049  181.518   12.275  ?   178.041   14.936  188.756   21.549  162.556   6.8501  167.001   9.6201 -4.444260 11.80976     ? 
1 1 1    6   16   32 o  108.540   5.0527   79.496   7.3529  ?    82.020   10.393   76.966   10.404  110.276   7.0264  106.804   7.2627 3.471893 10.10530     ? 
1 1 1    6   16   33 o  125.106   6.4186  110.658   9.8813  ?    93.753   17.156  119.050   12.088  117.362   10.899  132.851   6.7834 -15.48884 12.83728     ? 
1 1 1    6   16   34 o   34.238   7.7309   7.5845   4.1990  ?    4.0062   6.0389   10.934   5.8425   29.065   11.110   39.412   10.753 -10.34748 15.46174     ? 
1 1 1    6   16   35 o  192.075   5.2411  249.505   13.367  ?   248.678   17.683  250.606   20.417  191.824   6.8729  192.326   7.9145 -0.5018921 10.48213     ? 
1 1 1    6   16   36 o  235.134   4.8578  374.145   15.320  ?   376.216   21.749  372.105   21.585  235.777   6.8773  234.490   6.8627 1.287140 9.715641     ? 
1 1 1    6   16   37 f   97.191   5.3508   64.228   6.9625  ?    60.022   9.8751   68.385   9.8180   93.979   7.8340  100.402   7.2905 -6.422478 10.70151     ? 
1 1 1    6   16   38 o  159.896   4.8940  173.536   10.495  ?   171.764   14.858  175.300   14.828  159.070   6.9637  160.723   6.8783 -1.652847 9.787909     ? 
1 1 1    6   16   39 o   91.697   5.4564   57.506   6.6785  ?    51.511   9.5022   63.358   9.3884   86.873   8.1549   96.522   7.2517 -9.649132 10.91278     ? 
1 1 1    6   16   40 o  122.371   5.4582  102.174   8.9093  ?   101.096   11.960  103.519   13.354  121.758   7.3233  122.983   8.0956 -1.224373 10.91650     ? 
1 1 1    6   16   41 o   90.826   6.3257   57.052   7.6506  ?    51.571   11.113   61.990   10.548   86.493   9.5791   95.159   8.2642 -8.665886 12.65135     ? 
1 1 1    6   16   42 o   26.415   7.5667   2.3139   4.1888  ?    1.2189   6.0933   3.2951   5.7679   25.489   10.656   27.341   10.746 -1.851772 15.13333     ? 
1 1 1    6   16   43 o   59.008   8.1755   25.449   6.3050  ?    29.533   8.7437   21.026   9.1001   64.928   10.040   53.087   12.906 11.84063 16.35110     ? 
1 1 1    6   16   44 o   38.584   8.3076   10.639   4.8075  ?    7.3899   6.7021   14.082   6.8997   33.606   11.894   43.562   11.601 -9.955841 16.61518     ? 
1 1 1    6   16   45 o   75.276   7.1571   40.307   7.2020  ?    44.673   10.336   36.187   10.041   79.412   9.7034   71.139   10.523 8.272804 14.31412     ? 
1 1 1    6   16   46 o   31.305   7.8471   4.6452   4.5601  ?    11.424   6.8222  -0.8294   6.1309   39.315   11.910   23.294   10.221 16.02162 15.69421     ? 
1 1 1    6   16   47 o   41.321   9.1991   13.049   5.6938  ?    12.274   8.4426   13.697   7.7114   40.382   13.377   42.261   12.631 -1.879646 18.39823     ? 
1 1 1    6   16   48 o   82.581   6.3481   48.477   7.0149  ?    52.972   10.064   44.231   9.7829   86.456   8.6788   78.706   9.2669 7.749962 12.69630     ? 
1 1 1    6   16   49 o   25.629   7.5280   1.8336   4.3155  ?    4.3848   6.3628  -0.3396   5.8727   28.479   11.256   22.778   9.9987 5.701363 15.05594     ? 
1 1 1    6   16   50 o   50.587   8.4612   20.323   5.7018  ?    25.352   8.3560   15.942   7.7999   56.920   11.343   44.255   12.558 12.66470 16.92239     ? 
1 1 1    6   16   51 o   41.249   8.7685   14.180   5.4858  ?    9.3647   7.8487   18.779   7.6705   34.753   12.795   47.745   11.993 -12.99202 17.53703     ? 
1 1 1    6   16   52 f   40.180   8.6454   13.944   5.4352  ?    8.1789   7.9427   19.020   7.4536   32.776   12.686   47.584   11.749 -14.80758 17.29075     ? 
1 1 1    6   17    0 o  1316.65   15.523 11666.34  273.799  360.000 12192.72  394.625 11177.75  380.197  1345.29   21.883  1288.00   22.022 0.000000 0.000000  1.00 
1 1 1    6   17    1 o  365.545   6.1970  897.771   28.624  105.400  898.854   35.042  895.599   49.620  365.951   7.1390  365.139   10.131 0.8117981 12.39404  0.91 
1 1 1    6   17    2 o  267.263   7.3672  497.396   18.428   45.600  504.676   19.971  455.656   47.819  274.257   5.4289  260.270   13.698 13.98630 14.73446  0.79 
1 1 1    6   17    3 o  669.052   10.270  3021.44   68.734  168.900  3026.11   75.350  2998.29  167.751  671.353   8.3677  666.750   18.758 4.602905 20.53935  0.97 
1 1 1    6   17    4 o  494.272   6.8473  1612.82   42.806   94.500  1559.41   52.038  1724.59   75.279  481.950   8.0499  506.594   11.079 -24.64377 13.69452  0.98 
1 1 1    6   17    5 o  556.286   7.3101  2080.20   51.395  141.100  2082.47   62.934  2075.65   89.054  556.909   8.4251  555.663   11.949 1.245728 14.62027  0.97 
1 1 1    6   17    6 o  500.570   7.3022  1683.53   48.117   83.900  1683.51   75.688  1683.54   62.335  500.480   11.275  500.660   9.2825 -0.1797485 14.60444  0.96 
1 1 1    6   17    7 o  483.601   6.8032  1557.42   41.618  127.100  1611.72   72.629  1530.88   50.782  489.694   11.058  477.508   7.9288 12.18683 13.60642  0.96 
1 1 1    6   17    8 o  330.611   5.3285  737.887   23.359  127.900  704.569   35.380  763.635   31.102  323.929   8.1430  337.292   6.8747 -13.36386 10.65694  0.94 
1 1 1    6   17    9 o  563.430   6.9491  2132.87   52.516  206.800  2142.55   74.401  2123.25   74.138  564.706   9.8227  562.155   9.8324 2.550720 13.89825  0.95 
1 1 1    6   17   10 o  486.927   6.8582  1591.48   42.276   51.000  1597.55   73.121  1588.44   51.814  487.477   11.183  486.377   7.9423 1.100494 13.71647  0.98 
1 1 1    6   17   11 f  340.566   6.1616  786.576   26.460  320.400  756.517   45.622  801.814   32.482  335.527   10.137  345.606   7.0071 -10.07965 12.32325  0.87 
1 1 1    6   17   12 o  654.231   7.0621  2874.39   61.321  294.700  2888.35   93.864  2863.99   80.995  655.525   10.675  652.938   9.2483 2.587219 14.12428  0.95 
1 1 1    6   17   13 o  230.289   4.6630  355.970   14.403  135.200  351.095   20.315  360.898   20.422  228.703   6.6225  231.876   6.5662 -3.172638 9.325925  0.85 
1 1 1    6   17   14 o  240.448   4.6964  388.095   15.146  342.400  385.095   21.376  391.119   21.464  239.514   6.6539  241.381   6.6296 -1.866913 9.392878  0.20 
1 1 1    6   17   15 o  225.389   5.1056  338.932   15.286   66.900  356.237   23.537  326.309   20.103  230.318   7.6191  220.461   6.7983 9.856094 10.21114  0.86 
1 1 1    6   17   16 o  271.786   4.8381  496.000   17.637  339.200  492.868   24.946  499.129   24.938  270.927   6.8648  272.645   6.8192 -1.717651 9.676103  0.92 
1 1 1    6   17   17 o  354.045   5.4925  843.355   25.792  251.800  851.513   34.118  832.476   39.400  356.089   7.1434  352.001   8.3451 4.088501 10.98490  0.90 
1 1 1    6   17   18 o  331.125   7.8340  732.579   27.944  326.900  729.125   31.253  746.349   62.400  329.509   7.0713  332.741   13.982 -3.232239 15.66803  0.91 
1 1 1    6   17   19 o  402.116   5.6943  1086.35   30.409  326.200  1084.85   40.261  1088.35   46.398  401.849   7.4696  402.384   8.5968 -0.5356750 11.38856  0.96 
1 1 1    6   17   20 o  382.879   6.0152  985.525   30.884   26.700  956.226   43.490  1015.33   43.864  377.128   8.5975  388.629   8.4150 -11.50098 12.03036  0.78 
1 1 1    6   17   21 o  297.985   5.8669  585.679   22.320  206.900  561.858   27.365  633.026   38.580  289.200   7.0546  306.771   9.3762 -17.57080 11.73377  0.72 
1 1 1    6   17   22 o  387.229   5.6460  1005.47   29.029  270.200  989.662   38.283  1026.85   44.527  383.723   7.4380  390.735   8.4960 -7.012054 11.29190  0.94 
1 1 1    6   17   23 o   43.577   7.7899   13.435   4.5661  176.400   11.535   6.8347   14.967   6.1365   40.913   11.802   46.240   10.171 -5.326675 15.57989  0.45 
1 1 1    6   17   24 o  256.873   4.8152  443.523   16.587  ?   432.154   23.423  454.960   23.492  253.564   6.8869  260.181   6.7316 -6.617661 9.630339     ? 
1 1 1    6   17   25 o   62.922   6.3158   26.594   5.3225  ?    25.119   7.2967   28.271   7.7808   61.064   8.9087   64.780   8.9549 -3.716419 12.63151     ? 
1 1 1    6   17   26 o  122.454   5.1316  100.091   8.3895  ?    92.696   11.224  109.452   12.628  117.377   7.1294  127.531   7.3826 -10.15382 10.26311     ? 
1 1 1    6   17   27 f  127.738   4.8459  109.765   8.3018  ?   111.390   11.841  108.194   11.642  128.667   6.8614  126.809   6.8448 1.858391 9.691744     ? 
1 1 1    6   17   28 f   40.622   7.8366   11.236   4.3707  ?    13.882   6.7379   9.3135   5.7430   44.425   11.285   36.818   10.876 7.606640 15.67312     ? 
1 1 1    6   17   29 o  153.405   5.2074  157.614   10.606  ?   165.542   16.363  151.869   13.928  156.664   7.7868  150.145   6.9160 6.519257 10.41473     ? 
1 1 1    6   17   30 o  107.493   5.4859   77.178   7.8574  ?    71.425   10.408   84.802   11.982  102.901   7.5408  112.086   7.9697 -9.184952 10.97177     ? 
1 1 1    6   17   31 o   82.289   6.0739   46.690   6.5546  ?    51.348   8.7011   40.580   9.9664   87.215   7.4380   77.364   9.6045 9.850754 12.14783     ? 
1 1 1    6   17   32 o  254.295   5.2486  435.032   17.697  ?   447.878   27.338  425.766   23.218  257.391   7.9187  251.200   6.8911 6.190903 10.49724     ? 
1 1 1    6   17   33 o  284.639   5.3585  549.873   20.216  ?   535.081   30.831  561.030   26.776  281.071   8.1780  288.207   6.9265 -7.135437 10.71709     ? 
1 1 1    6   17   34 o  271.507   4.9168  498.334   17.905  ?   502.398   25.396  494.317   25.249  272.610   6.9454  270.403   6.9615 2.206268 9.833674     ? 
1 1 1    6   17   35 o  176.888   5.3061  213.600   12.442  ?   223.040   16.610  201.534   18.780  181.539   6.8216  172.238   8.1293 9.301147 10.61224     ? 
1 1 1    6   17   36 o  181.791   4.8363  224.016   11.786  ?   216.325   16.721  231.610   16.615  178.651   6.9779  184.931   6.6984 -6.280121 9.672684     ? 
1 1 1    6   17   37 o  164.663   4.8661  183.943   10.745  ?   189.415   15.354  178.692   15.042  167.071   6.8518  162.256   6.9115 4.814606 9.732256     ? 
1 1 1    6   17   38 o  139.635   4.9593  132.509   9.2848  ?   136.876   13.147  128.164   13.114  141.959   6.9049  137.312   7.1204 4.647247 9.918519     ? 
1 1 1    6   17   39 o   50.564   7.3996   18.305   4.9514  ?    24.345   7.0557   12.445   6.9501   59.525   8.8372   41.604   11.871 17.92153 14.79917     ? 
1 1 1    6   17   40 f   68.830   6.4496   32.430   5.9258  ?    28.273   8.1196   37.168   8.6680   64.068   9.4486   73.591   8.7815 -9.522995 12.89927     ? 
1 1 1    6   17   41 o  109.761   5.6960   81.945   8.3020  ?    88.766   12.857   77.067   10.872  113.506   8.4450  106.017   7.6459 7.488853 11.39204     ? 
1 1 1    6   17   42 o  108.484   5.7224   81.397   8.2272  ?    79.945   12.572   82.485   10.880  107.386   8.7285  109.582   7.4026 -2.195557 11.44485     ? 
1 1 1    6   17   43 o   83.009   7.0771   48.125   7.4902  ?    47.218   9.2333   49.870   12.809   82.480   8.3461   83.539   11.432 -1.058762 14.15424     ? 
1 1 1    6   17   44 o  130.882   5.5871  119.370   9.7338  ?   121.108   13.056  117.194   14.605  132.268   7.3593  129.497   8.4086 2.770859 11.17426     ? 
1 1 1    6   17   45 o  130.433   5.7195  119.243   9.8307  ?   113.366   15.158  123.510   12.916  127.146   8.8880  133.719   7.2010 -6.573311 11.43897     ? 
1 1 1    6   17   46 o   37.294   9.0304   9.9853   5.5326  ?    7.4041   8.0376   12.309   7.6271   34.243   12.881   40.346   12.660 -6.102982 18.06087     ? 
1 1 1    6   17   47 o   72.714   6.6660   37.805   6.4716  ?    37.632   8.7447   38.015   9.6225   72.749   8.9617   72.680   9.8707 0.6926727E-01 13.33205     ? 
1 1 1    6   17   48 o   43.775   8.4657   14.853   5.1992  ?    18.961   7.6045   11.247   7.1245   49.344   11.673   38.207   12.265 11.13723 16.93130     ? 
1 1 1    6   17   49 o   55.805   7.9219   23.903   5.8139  ?    30.480   8.5405   18.222   7.9367   64.103   9.9330   47.506   12.343 16.59657 15.84383     ? 
1 1 1    6   17   50 f   32.651   8.5464   7.8409   4.9821  ?    6.6913   6.9830   9.0326   7.1101   31.152   11.938   34.149   12.233 -2.997059 17.09279     ? 
1 1 1    6   17   51 o   44.576   8.7295   16.844   5.5511  ?    12.449   7.8392   21.263   7.8616   38.366   12.894   50.786   11.771 -12.42017 17.45902     ? 
1 1 1    6   18    0 o  219.764   8.0773  326.267   22.038  180.000  325.137   26.696  328.687   39.051  219.534   9.1017  219.994   13.347 -0.000000 0.000000  1.00 
1 1 1    6   18    1 o  729.612   8.5568  3586.78   78.920  204.200  3600.35   96.728  3559.78  136.493  732.021   9.8516  727.203   13.994 4.818298 17.11359  0.99 
1 1 1    6   18    2 o  610.009   8.0791  2495.37   64.739  255.000  2470.49   83.310  2533.29  102.860  606.330   10.244  613.688   12.496 -7.357666 16.15822  0.73 
1 1 1    6   18    3 o  835.646   9.3975  4719.18   99.333   52.700  4760.36  121.984  4638.11  171.138  841.560   10.807  829.731   15.377 11.82898 18.79496  0.98 
1 1 1    6   18    4 o  781.355   9.4411  4113.87   96.933  244.400  4135.42  125.291  4081.74  152.989  784.182   11.912  778.529   14.651 5.652832 18.88216  0.98 
1 1 1    6   18    5 o  472.238   7.1570  1501.41   44.377  209.400  1512.62   57.303  1484.60   70.145  474.543   9.0027  469.932   11.128 4.611664 14.31403  0.92 
1 1 1    6   18    6 o  197.491   6.0060  263.971   15.564   11.000  251.670   24.399  272.411   20.210  193.551   9.3984  201.432   7.4803 -7.881332 12.01192  0.80 
1 1 1    6   18    7 o  255.143   5.0593  435.105   17.122  202.200  424.674   22.474  449.535   26.435  251.531   6.6615  258.754   7.6166 -7.223434 10.11867  0.92 
1 1 1    6   18    8 o  121.094   5.8676   97.679   9.3957   90.200   93.974   12.197  103.086   14.734  118.305   7.6866  123.883   8.8674 -5.578781 11.73522  0.28 
1 1 1    6   18    9 o  425.929   5.7676  1220.21   32.592  344.700  1205.03   49.742  1231.63   43.143  423.561   8.7555  428.297   7.5101 -4.735931 11.53515  0.98 
1 1 1    6   18   10 o  545.531   6.3858  1993.45   46.262   10.200  2039.55   70.947  1959.36   61.017  550.941   9.6008  540.120   8.4224 10.82043 12.77157  0.95 
1 1 1    6   18   11 o  582.130   7.0815  2277.64   55.293  128.300  2276.04   78.244  2279.25   78.149  581.924   10.024  582.337   10.005 -0.4127197 14.16308  0.97 
1 1 1    6   18   12 o  105.952   5.2845   75.375   7.4462  324.100   75.308   9.9048   75.463   11.292  105.906   6.9726  105.997   7.9426 -0.9079742E-01 10.56896  0.53 
1 1 1    6   18   13 o  269.931   6.0998  489.576   21.691  198.400  489.661   34.040  489.518   28.145  269.902   9.4029  269.960   7.7728 -0.5764771E-01 12.19962  0.95 
1 1 1    6   18   14 o   71.901   5.8669   32.527   5.4662   20.000   24.064   6.8508   47.355   9.0679   59.843   8.5350   83.959   8.0522 -24.11551 11.73384  0.50 
1 1 1    6   18   15 o  448.493   5.9165  1350.13   35.208  198.600  1360.19   53.986  1342.69   46.444  449.886   8.9466  447.100   7.7446 2.786255 11.83299  0.97 
1 1 1    6   18   16 o  390.551   5.2160  1024.48   27.324  134.100  1027.93   38.682  1021.05   38.601  391.208   7.3719  389.895   7.3812 1.312500 10.43198  0.42 
1 1 1    6   18   17 o  111.748   5.5486   86.910   7.9899  304.500   98.363   10.425   70.605   12.439  121.026   6.4220  102.470   9.0502 18.55611 11.09721  0.79 
1 1 1    6   18   18 o  164.329   4.6984  181.363   10.354   81.300  177.125   14.583  185.671   14.705  162.392   6.6951  166.267   6.5936 -3.875320 9.396811  0.48 
1 1 1    6   18   19 o  562.307   6.5378  2131.10   48.829   51.100  2159.15   64.928  2094.58   74.083  566.696   8.5420  557.919   9.8997 8.776917 13.07551  0.93 
1 1 1    6   18   20 o  316.779   5.3470  672.302   22.488  332.200  689.752   34.540  659.462   29.629  320.288   8.0399  313.270   7.0514 7.018768 10.69405  0.92 
1 1 1    6   18   21 o  280.821   4.9326  530.024   18.578   84.400  521.537   26.242  538.553   26.305  278.563   7.0233  283.079   6.9279 -4.516205 9.865264  0.64 
1 1 1    6   18   22 o   79.256   6.2142   39.900   6.4144  302.500   30.585   8.0726   55.855   10.565   67.408   8.9285   91.103   8.6457 -23.69579 12.42847  0.42 
1 1 1    6   18   23 o  177.745   4.7025  212.390   11.211  ?   211.851   15.919  212.920   15.790  177.520   6.6858  177.971   6.6147 -0.4519043 9.404980     ? 
1 1 1    6   18   24 o  275.355   5.1968  507.936   19.051  ?   492.671   25.279  528.004   28.984  270.634   6.9640  280.075   7.7154 -9.441467 10.39351     ? 
1 1 1    6   18   25 o  109.673   5.2123   80.254   7.6335  ?    72.923   10.241   89.419   11.451  104.089   7.3352  115.258   7.4072 -11.16904 10.42453     ? 
1 1 1    6   18   26 o  154.382   4.7725  160.397   9.8812  ?   157.729   13.990  163.053   13.959  153.096   6.8127  155.668   6.6853 -2.572098 9.544937     ? 
1 1 1    6   18   27 o  375.912   5.9800  953.546   30.149  ?   972.117   42.888  935.403   42.390  379.539   8.4248  372.285   8.4892 7.253845 11.96008     ? 
1 1 1    6   18   28 o   94.774   5.2481   60.563   6.6703  ?    60.373   9.5083   60.747   9.3599   94.622   7.4918   94.925   7.3514 -0.3026505 10.49618     ? 
1 1 1    6   18   29 o  322.246   5.8113  701.533   25.117  ?   701.855   35.666  701.215   35.378  322.311   8.2499  322.182   8.1867 0.1290283 11.62256     ? 
1 1 1    6   18   30 o   68.504   5.8952   31.834   5.3997  ?    30.085   7.8059   33.439   7.4774   66.667   8.7295   70.341   7.9253 -3.674538 11.79044     ? 
1 1 1    6   18   31 o  244.882   5.6671  405.648   18.613  ?   402.483   26.414  408.769   26.232  243.918   8.0734  245.847   7.9550 -1.928360 11.33415     ? 
1 1 1    6   18   32 o  256.719   6.0318  448.702   19.494  ?   441.760   33.886  452.135   23.832  254.728   9.9178  258.710   6.8680 -3.981857 12.06364     ? 
1 1 1    6   18   33 o  281.843   5.3284  538.560   19.913  ?   533.706   30.471  542.178   26.309  280.522   8.0983  283.164   6.9269 -2.641846 10.65670     ? 
1 1 1    6   18   34 f  146.349   5.2674  145.380   10.244  ?   146.235   13.621  144.266   15.544  146.958   6.9100  145.740   7.9519 1.218094 10.53479     ? 
1 1 1    6   18   35 o  148.245   4.9110  148.972   9.7644  ?   151.342   13.850  146.630   13.768  149.425   6.9103  147.065   6.9799 2.360291 9.821975     ? 
1 1 1    6   18   36 o  182.925   4.8511  227.239   11.894  ?   217.756   16.849  236.657   16.791  179.069   7.0151  186.780   6.7024 -7.710922 9.702252     ? 
1 1 1    6   18   37 o  111.678   5.1403   84.942   7.6896  ?    80.619   10.934   89.172   10.816  108.814   7.4915  114.541   7.0403 -5.727280 10.28055     ? 
1 1 1    6   18   38 o   90.866   5.4578   56.401   6.6501  ?    56.644   9.5223   56.169   9.2913   91.040   7.7980   90.692   7.6381 0.3479919 10.91558     ? 
1 1 1    6   18   39 o   42.133   8.0273   12.782   4.7336  ?    9.4183   6.7222   16.090   6.6669   37.000   11.917   47.265   10.758 -10.26464 16.05456     ? 
1 1 1    6   18   40 o  166.068   5.0103  188.566   11.158  ?   184.087   15.779  193.045   15.780  164.058   7.1707  168.079   6.9995 -4.021133 10.02056     ? 
1 1 1    6   18   41 o   61.960   8.2563   28.451   6.2238  ?    25.724   10.898   29.771   7.5820   58.363   14.083   65.557   8.6226 -7.193760 16.51263     ? 
1 1 1    6   18   42 o   28.246   7.8596   3.6573   4.3586  ?    4.1251   6.4241   3.2583   5.9330   29.121   11.371   27.372   10.853 1.749422 15.71918     ? 
1 1 1    6   18   43 o   83.431   6.4300   48.514   7.1267  ?    45.812   9.3531   52.253   11.004   80.886   8.6211   85.977   9.5423 -5.091133 12.85995     ? 
1 1 1    6   18   44 o   36.813   8.9521   9.4010   5.3301  ?    10.184   7.9176   8.7523   7.2081   37.960   12.958   35.667   12.355 2.293041 17.90415     ? 
1 1 1    6   18   45 o   26.864   7.6950   2.7138   4.3577  ?    1.0493   6.1519   4.3901   6.1737   24.967   10.587   28.761   11.170 -3.794724 15.39004     ? 
1 1 1    6   18   46 o  ?   ?  -23.1648   2.6006  ?  -27.0278   3.6590 -19.2213   3.6970  ?   ?   ?   ?       ?      ?     ? 
1 1 1    6   18   47 o   55.563   7.6697   23.395   5.5683  ?    19.584   8.0313   26.923   7.7270   50.080   12.093   61.046   9.4369 -10.96550 15.33933     ? 
1 1 1    6   18   48 o   46.716   8.2069   17.887   5.3707  ?    10.863   7.9144   23.883   7.3119   37.343   12.946   56.089   10.090 -18.74627 16.41375     ? 
1 1 1    6   18   49 o   45.994   8.7260   17.491   5.5027  ?    19.219   7.9643   15.913   7.6118   48.234   12.279   43.755   12.402 4.479176 17.45193     ? 
1 1 1    6   18   50 o   16.459   5.6670  -8.9050   4.0448  ?  -11.3278   5.9050  -6.7634   5.5518   15.739   7.7651   17.180   8.2561 -1.440852 11.33400     ? 
1 1 1    6   18   51 o   35.525   8.1757   8.6288   5.5014  ?   -1.7580   7.5888   20.134   7.9869   23.308   10.692   47.742   12.372 -24.43385 16.35135     ? 
1 1 1    6   19    0 o  297.360   8.3453  594.225   31.603  360.000  588.737   39.085  604.588   53.710  295.647   9.8814  299.073   13.451 0.000000 0.000000  1.00 
1 1 1    6   19    1 o  319.974   5.8627  696.866   22.649  174.300  709.339   26.859  666.171   42.134  325.096   6.1596  314.851   9.9772 10.24496 11.72539  0.94 
1 1 1    6   19    2 o  166.270   5.3671  183.025   10.821   62.300  179.651   12.754  191.699   20.449  163.613   5.8115  168.928   9.0249 -5.315140 10.73415  0.71 
1 1 1    6   19    3 o  445.016   8.2794  1313.89   36.977   17.000  1304.87   40.484  1359.25   90.832  440.887   6.8459  449.145   15.077 -8.258301 16.55887  0.96 
1 1 1    6   19    4 o  596.152   9.5316  2362.92   56.901  346.900  2348.20   62.275  2437.33  140.024  591.345   7.8514  600.958   17.371 -9.613220 19.06326  0.95 
1 1 1    6   19    5 o  587.802   9.5489  2326.52   56.152  328.100  2326.68   61.536  2325.71  137.268  588.626   7.7941  586.979   17.435 1.646912 19.09784  0.94 
1 1 1    6   19    6 o  464.116   6.7317  1437.13   39.495  169.200  1416.97   48.194  1478.36   68.916  459.346   7.8222  468.887   10.958 -9.540741 13.46339  0.97 
1 1 1    6   19    7 o  439.015   6.5951  1281.29   36.580   55.500  1254.79   44.543  1336.19   64.108  432.258   7.6827  445.773   10.722 -13.51443 13.19029  0.96 
1 1 1    6   19    8 o  740.786   7.0587  3689.22   70.136   84.000  3661.58   98.983  3717.09   99.392  737.996   9.9995  743.576   9.9656 -5.579529 14.11748  0.97 
1 1 1    6   19    9 o  421.811   5.3253  1194.96   30.128  343.000  1212.15   42.732  1177.96   42.483  424.832   7.4992  418.791   7.5629 6.040497 10.65064  0.77 
1 1 1    6   19   10 o  496.441   6.5317  1656.54   43.492  342.000  1665.53   61.611  1647.62   61.404  497.784   9.2277  495.098   9.2466 2.686462 13.06333  0.98 
1 1 1    6   19   11 o  761.203   7.7747  3903.55   78.617  203.400  3938.30  104.459  3858.16  119.394  765.286   10.176  757.120   11.757 8.166748 15.54945  0.98 
1 1 1    6   19   12 o  182.780   9.4378  226.719   22.632  125.000  233.438   29.363  216.887   35.523  186.234   11.755  179.325   14.769 6.909119 18.87556  0.34 
1 1 1    6   19   13 o  324.186   5.6702  706.117   24.654   30.000  696.431   34.843  715.828   34.889  321.956   8.0686  326.416   7.9688 -4.460083 11.34037  0.75 
1 1 1    6   19   14 o  139.670   5.5110  130.821   10.314   2.2000  138.067   14.973  124.277   14.228  143.343   7.7875  135.996   7.8001 7.347275 11.02207  0.90 
1 1 1    6   19   15 o   76.683   7.1291   37.602   6.8563  253.100   45.117   12.536   34.395   8.1898   81.840   11.420   71.526   8.5366 10.31421 14.25816  0.65 
1 1 1    6   19   16 o  103.483   5.6545   69.973   7.7354  326.500   59.906   9.9770   85.145   12.248   94.414   7.8784  112.552   8.1132 -18.13810 11.30901  0.78 
1 1 1    6   19   17 o  653.863   7.1132  2883.57   61.728   88.100  2919.78   81.871  2835.86   93.967  658.810   9.2650  648.916   10.796 9.893616 14.22647  0.98 
1 1 1    6   19   18 o  531.987   5.9108  1903.52   42.177   18.600  1900.53   59.630  1906.52   59.664  531.568   8.3633  532.406   8.3549 -0.8372803 11.82159  0.96 
1 1 1    6   19   19 o  239.112   5.1910  386.378   16.446  258.400  370.458   25.013  398.501   21.827  234.701   7.9456  243.522   6.6823 -8.820648 10.38197  0.64 
1 1 1    6   19   20 o  335.122   5.7548  755.490   25.867   38.400  761.707   36.660  749.327   36.504  336.496   8.1225  333.747   8.1545 2.749725 11.50959  0.97 
1 1 1    6   19   21 o  221.109   5.1107  328.020   15.016  ?   323.230   19.859  334.415   22.947  219.268   6.7524  222.950   7.6735 -3.681870 10.22142     ? 
1 1 1    6   19   22 o  496.659   5.7381  1660.96   38.225  ?   1661.92   54.104  1660.01   54.014  496.801   8.1194  496.517   8.1105 0.2834473 11.47626     ? 
1 1 1    6   19   23 o  305.709   5.3009  627.578   21.566  ?   617.245   28.648  641.090   32.762  302.878   7.0519  308.541   7.9164 -5.663025 10.60186     ? 
1 1 1    6   19   24 o  437.246   5.8741  1288.34   34.147  ?   1287.05   45.374  1290.04   51.854  437.135   7.7387  437.356   8.8394 -0.2207947 11.74826     ? 
1 1 1    6   19   25 o  288.215   4.9082  559.491   18.966  ?   540.346   26.822  578.638   26.822  283.263   7.0595  293.168   6.8210 -9.905151 9.816445     ? 
1 1 1    6   19   26 f  181.930   5.2205  225.892   12.540  ?   204.258   18.933  242.801   16.738  173.975   8.1133  189.884   6.5719 -15.90874 10.44108     ? 
1 1 1    6   19   27 o  188.590   4.7736  239.954   12.051  ?   222.599   17.045  257.299   17.040  181.731   6.9928  195.449   6.5000 -13.71803 9.547173     ? 
1 1 1    6   19   28 o  209.005   5.5387  295.132   15.524  ?   290.824   22.056  299.361   21.854  207.475   7.9256  210.534   7.7389 -3.059113 11.07730     ? 
1 1 1    6   19   29 o  253.862   5.2609  435.098   17.709  ?   436.067   27.184  434.383   23.341  253.975   7.9800  253.749   6.8578 0.2261505 10.52184     ? 
1 1 1    6   19   30 o  225.625   5.2161  345.302   15.572  ?   336.237   23.904  351.986   20.524  222.890   7.9958  228.360   6.7007 -5.469635 10.43225     ? 
1 1 1    6   19   31 o  125.488   5.7549  106.731   9.6853  ?   104.612   13.672  108.867   13.723  124.227   8.2050  126.749   8.0718 -2.522964 11.50983     ? 
1 1 1    6   19   32 o   80.503   6.0029   44.342   6.3659  ?    42.281   9.8536   45.818   8.3400   78.779   9.3253   82.228   7.5617 -3.449554 12.00585     ? 
1 1 1    6   19   33 o  115.965   5.0650   91.186   7.8750  ?    88.394   11.156   93.958   11.118  114.175   7.2848  117.756   7.0390 -3.581177 10.12995     ? 
1 1 1    6   19   34 o  107.563   5.5128   77.881   7.9056  ?    71.558   10.498   86.163   12.015  102.604   7.6284  112.521   7.9607 -9.917641 11.02568     ? 
1 1 1    6   19   35 o  116.140   5.0881   91.744   7.9189  ?    87.794   11.244   95.633   11.155  113.617   7.3781  118.662   7.0085 -5.044617 10.17624     ? 
1 1 1    6   19   36 o   53.238   7.0323   19.991   4.8899  ?    17.147   6.9576   22.767   6.8740   48.849   10.896   57.627   8.8932 -8.777386 14.06458     ? 
1 1 1    6   19   37 o   39.375   8.0774   11.066   4.5244  ?    10.179   6.4251   11.938   6.3720   37.997   11.569   40.754   11.276 -2.757030 16.15489     ? 
1 1 1    6   19   38 f  133.064   5.3205  120.559   9.4616  ?   117.568   12.782  124.183   14.072  131.324   7.2568  134.804   7.7826 -3.480209 10.64092     ? 
1 1 1    6   19   39 o  122.016   5.4767  102.055   8.9253  ?   100.473   12.041  103.984   13.296  121.087   7.4139  122.945   8.0630 -1.857903 10.95348     ? 
1 1 1    6   19   40 o  112.475   5.3600   87.079   8.0780  ?    84.016   11.536   90.026   11.315  110.456   7.7868  114.494   7.3679 -4.038551 10.72007     ? 
1 1 1    6   19   41 o   63.534   8.1871   28.584   6.4566  ?    31.774   11.258   27.020   7.8817   64.991   13.361   62.077   9.4660 2.913788 16.37423     ? 
1 1 1    6   19   42 o  162.008   5.0401  181.337   10.952  ?   181.836   15.581  180.850   15.396  162.206   7.1617  161.811   7.0937 0.3950653 10.08023     ? 
1 1 1    6   19   43 o   70.398   7.8831   34.056   7.1118  ?    30.611   8.6834   41.077   12.395   65.747   9.8467   75.049   12.313 -9.302330 15.76619     ? 
1 1 1    6   19   44 o   71.950   6.6735   36.225   6.3481  ?    45.913   9.6294   28.778   8.4424   80.538   8.9140   63.362   9.9338 17.17637 13.34692     ? 
1 1 1    6   19   45 o   54.497   8.4761   22.552   6.0012  ?    24.631   9.0230   20.903   8.0363   56.656   12.232   52.338   11.737 4.318035 16.95223     ? 
1 1 1    6   19   46 o   56.741   8.2804   24.391   6.0777  ?    20.170   8.1254   29.751   9.1570   50.892   12.084   62.589   11.324 -11.69719 16.56071     ? 
1 1 1    6   19   47 o   32.016   8.2057   7.2697   4.5562  ?    6.2981   6.7496   8.0832   6.1754   30.996   11.770   33.035   11.437 -2.039732 16.41143     ? 
1 1 1    6   19   48 o   62.687   7.4630   30.459   6.0792  ?    27.313   8.7727   33.364   8.4319   58.443   11.601   66.931   9.3923 -8.488083 14.92610     ? 
1 1 1    6   19   49 o   28.774   7.9988   4.0395   4.8593  ?   -0.9915   6.8660   9.0883   6.8782   23.449   10.521   34.099   12.052 -10.64934 15.99767     ? 
1 1 1    6   19   50 o   25.192   7.7528   1.0315   5.0681  ?    4.9487   7.1508  -2.9222   7.1840   28.375   11.674   22.010   10.205 6.364273 15.50551     ? 
1 1 1    6   20    0 o   42.424   10.302   17.117   5.6439  180.000   20.250   6.9294   10.941   9.7279   51.508   11.481   33.340   17.109 -0.000000 0.000000  0.42 
1 1 1    6   20    1 o  505.748   5.7239  1718.23   38.826   76.100  1745.06   55.145  1691.85   54.674  509.666   8.0667  501.830   8.1228 7.836487 11.44775  0.92 
1 1 1    6   20    2 o  301.506   6.1500  601.865   24.510   61.800  662.229   38.747  561.602   31.645  313.886   9.2033  289.125   8.1601 24.76111 12.29992  0.87 
1 1 1    6   20    3 o  348.631   6.4353  817.195   29.577  110.200  815.388   46.282  818.442   38.453  348.235   9.9087  349.028   8.2138 -0.7927246 12.87053  0.88 
1 1 1    6   20    4 o  200.770   6.4879  271.023   17.464  314.800  279.994   24.670  262.013   24.725  204.109   9.0110  197.431   9.3367 6.678238 12.97586  0.76 
1 1 1    6   20    5 o  274.022   5.7645  499.280   19.988  238.900  489.202   24.381  519.940   34.908  269.923   6.7342  278.121   9.3577 -8.197937 11.52892  0.94 
1 1 1    6   20    6 f  556.717   9.8176  2093.82   63.338  117.300  2098.70   73.116  2079.12  126.782  558.721   9.7565  554.714   17.040 4.006165 19.63519  0.97 
1 1 1    6   20    7 o  404.966   6.4567  1100.90   33.009  105.800  1098.29   40.339  1106.18   57.425  404.389   7.4370  405.544   10.557 -1.154724 12.91345  0.94 
1 1 1    6   20    8 o  283.433   4.9647  532.765   18.292  325.200  513.449   22.983  566.144   30.213  276.553   6.1960  290.313   7.7590 -13.76007 9.929394  0.97 
1 1 1    6   20    9 o  431.487   5.7847  1249.17   33.169  275.700  1237.63   43.921  1264.49   50.602  429.224   7.6290  433.750   8.6977 -4.525696 11.56941  0.87 
1 1 1    6   20   10 o  459.604   5.9433  1415.71   36.290   89.600  1448.94   55.560  1391.00   47.926  464.227   8.9229  454.980   7.8534 9.247437 11.88667  0.98 
1 1 1    6   20   11 o  271.299   4.7917  494.359   17.436  133.900  501.548   24.733  487.257   24.584  273.261   6.7479  269.337   6.8050 3.924500 9.583449  0.93 
1 1 1    6   20   12 o  667.792   7.1605  3004.01   63.519  192.200  3022.55   84.329  2979.70   96.567  670.340   9.3790  665.245   10.822 5.095215 14.32098  0.97 
1 1 1    6   20   13 f  583.626   6.6737  2292.67   51.667   88.700  2281.37   79.054  2301.10   68.265  582.238   10.123  585.013   8.6997 -2.775330 13.34746  0.93 
1 1 1    6   20   14 o  289.577   5.6169  564.381   21.786  187.000  534.150   30.986  593.932   30.635  281.878   8.1957  297.277   7.6831 -15.39896 11.23387  0.91 
1 1 1    6   20   15 o  696.758   6.8224  3268.17   63.759  122.200  3277.39   90.301  3259.00   90.037  697.739   9.6488  695.778   9.6477 1.960510 13.64470  0.96 
1 1 1    6   20   16 o  275.481   5.2603  512.546   19.183   93.200  525.777   25.354  494.833   29.336  279.717   6.7578  271.246   8.0633 8.471161 10.52063  0.85 
1 1 1    6   20   17 o   82.601   5.3736   45.991   5.9351  144.200   49.834   8.3580   42.081   8.4295   86.100   7.2373   79.101   7.9450 6.999649 10.74717  0.87 
1 1 1    6   20   18 o  182.530   4.7406  223.962   11.604  ?   229.860   16.427  218.087   16.393  184.934   6.6224  180.126   6.7852 4.807999 9.481262     ? 
1 1 1    6   20   19 o  230.334   5.2401  357.721   16.016  ?   351.212   24.385  362.659   21.241  228.432   7.9586  232.236   6.8188 -3.803619 10.48030     ? 
1 1 1    6   20   20 o   61.039   6.9229   25.799   5.4438  ?    30.970   7.6916   20.610   7.7057   67.804   8.4574   54.274   10.963 13.53024 13.84580     ? 
1 1 1    6   20   21 o  150.294   5.5799  147.679   10.805  ?   137.195   13.323  167.825   18.469  142.798   6.9560  157.790   8.7266 -14.99217 11.15975     ? 
1 1 1    6   20   22 o  399.707   5.7169  1080.40   30.349  ?   1106.29   40.473  1047.14   45.870  405.341   7.4443  394.074   8.6782 11.26645 11.43370     ? 
1 1 1    6   20   23 o  150.518   5.0605  151.993   10.167  ?   146.972   13.629  158.294   15.267  147.750   6.8774  153.286   7.4255 -5.535934 10.12107     ? 
1 1 1    6   20   24 o   57.383   7.3295   23.852   5.3270  ?    13.693   7.6216   33.555   7.4485   44.237   12.365   70.529   7.8737 -26.29218 14.65907     ? 
1 1 1    6   20   25 o  134.881   5.2718  123.849   9.4234  ?   113.638   14.105  132.081   12.664  129.744   8.1052  140.018   6.7434 -10.27368 10.54361     ? 
1 1 1    6   20   26 o   85.975   5.3513   49.874   6.1677  ?    52.228   8.8156   47.617   8.6323   87.969   7.4713   83.982   7.6633 3.987305 10.70268     ? 
1 1 1    6   20   27 o  152.901   5.1712  156.145   10.525  ?   144.946   13.888  171.259   16.134  146.561   7.0646  159.240   7.5537 -12.67847 10.34248     ? 
1 1 1    6   20   28 o   38.430   8.2751   10.183   4.6985  ?    8.1569   6.9820   11.859   6.3521   35.813   12.168   41.046   11.218 -5.233616 16.55011     ? 
1 1 1    6   20   29 o  128.378   6.1070  110.696   9.8384  ?   114.926   17.435  108.719   11.917  129.911   10.006  126.845   7.0043 3.065590 12.21391     ? 
1 1 1    6   20   30 o  198.619   6.1583  262.758   16.198  ?   236.944   20.971  300.932   25.503  186.859   8.3674  210.379   9.0379 -23.51945 12.31650     ? 
1 1 1    6   20   31 o  164.847   5.2247  183.133   11.448  ?   176.648   15.089  191.928   17.571  161.526   6.9647  168.168   7.7899 -6.641678 10.44937     ? 
1 1 1    6   20   32 o  149.612   5.2025  151.516   10.344  ?   154.516   15.799  149.266   13.685  150.794   7.8113  148.429   6.8737 2.365021 10.40503     ? 
1 1 1    6   20   33 o  138.240   5.2999  127.987   9.7481  ?   114.443   12.838  146.430   14.981  129.762   7.3758  146.717   7.6127 -16.95474 10.59976     ? 
1 1 1    6   20   34 o   92.125   5.9474   57.312   7.3034  ?    52.102   9.6935   64.153   11.107   87.364   8.2723   96.885   8.5473 -9.521309 11.89480     ? 
1 1 1    6   20   35 o   90.115   5.4387   55.781   6.5290  ?    49.750   9.4002   61.401   9.0752   85.267   8.2192   94.962   7.1249 -9.694855 10.87748     ? 
1 1 1    6   20   36 o   89.665   5.4898   54.934   6.5974  ?    53.452   9.4274   56.357   9.2358   88.441   7.9472   90.890   7.5759 -2.449097 10.97958     ? 
1 1 1    6   20   37 o  132.099   5.0777  119.206   8.9748  ?   109.614   12.681  128.834   12.704  126.678   7.4631  137.521   6.8873 -10.84321 10.15542     ? 
1 1 1    6   20   38 o   26.889   7.5244   2.5169   4.1946  ?   -0.7110   6.0558   5.4936   5.8155   23.472   10.232   30.306   11.035 -6.834785 15.04885     ? 
1 1 1    6   20   39 o  174.124   4.9425  207.962   11.529  ?   197.271   16.371  218.479   16.237  169.569   7.1978  178.680   6.7752 -9.111069 9.884907     ? 
1 1 1    6   20   40 o   37.639   8.1123   10.292   4.8686  ?    3.9790   7.4905   14.909   6.4065   30.317   12.138   44.961   10.766 -14.64412 16.22460     ? 
1 1 1    6   20   41 f  100.614   6.3016   73.958   8.1100  ?    57.654   12.533   85.701   10.637   89.860   10.399  111.368   7.1209 -21.50840 12.60311     ? 
1 1 1    6   20   42 o   52.431   7.6829   19.986   5.3442  ?    27.620   7.8423   13.367   7.3024   62.611   9.3382   42.250   12.203 20.36168 15.36582     ? 
1 1 1    6   20   43 o   39.205   9.4643   11.552   6.0260  ?    13.710   7.2685   6.8078   10.777   42.389   12.155   36.021   14.511 6.368137 18.92865     ? 
1 1 1    6   20   44 o   48.472   9.0485   18.121   5.9246  ?    19.904   9.0635   16.791   7.8287   50.345   13.244   46.599   12.333 3.745319 18.09699     ? 
1 1 1    6   20   45 o   15.493   5.4339 -13.9283   4.0987  ?   -7.2730   6.1187 -19.3453   5.5202   18.414   8.8003   12.573   6.3769 5.840825 10.86787     ? 
1 1 1    6   20   46 o   50.654   8.1171   20.297   5.3826  ?    19.069   7.8825   21.370   7.3679   48.768   12.107   52.539   10.816 -3.770287 16.23430     ? 
1 1 1    6   20   47 o   54.444   8.0858   23.667   5.7214  ?    26.762   8.2021   20.734   7.9849   58.425   10.866   50.462   11.977 7.962345 16.17168     ? 
1 1 1    6   20   48 o   29.445   7.9465   5.1165   4.6993  ?    0.2344   6.8956   9.3502   6.4214   24.486   10.789   34.403   11.670 -9.916956 15.89292     ? 
1 1 1    6   20   49 o   27.224   7.9951   4.0803   4.7843  ?    4.3768   7.1495   3.8399   6.4382   27.831   11.581   26.618   11.026 1.212852 15.99013     ? 
1 1 1    6   21    0 o  303.536   6.9271  621.673   28.089  180.000  655.908   39.476  586.565   39.977  312.087   9.4500  294.984   10.131 -0.000000 0.000000  0.96 
1 1 1    6   21    1 o  102.863   5.2015   70.907   7.1381   28.500   69.467   9.5675   72.715   10.720  101.696   7.0141  104.030   7.6827 -2.334251 10.40295  0.80 
1 1 1    6   21    2 o  781.790   7.9573  4134.13   82.590   19.900  4258.33  110.212  3975.05  124.732  795.490   10.329  768.089   12.107 27.40118 15.91469  0.98 
1 1 1    6   21    3 f  492.662   6.5666  1631.88   43.380  197.300  1688.18   61.850  1577.37   60.860  501.035   9.2034  484.289   9.3691 16.74612 13.13328  0.98 
1 1 1    6   21    4 o  895.260   9.4980  5359.42  102.898  233.300  5297.47  121.332  5518.12  194.189  887.247   10.195  903.273   16.028 -16.02545 18.99594  0.98 
1 1 1    6   21    5 o  298.314   7.5903  600.680   22.619  103.600  601.461   24.787  596.793   55.310  299.280   6.1747  297.348   13.868 1.932312 15.18063  0.84 
1 1 1    6   21    6 f  524.047   8.8722  1837.21   43.652   6.0000  1831.47   47.128  1871.89  115.823  522.179   6.7287  525.916   16.419 -3.736633 17.74448  0.95 
1 1 1    6   21    7 o  461.856   5.7119  1434.76   34.248  137.400  1437.90   43.327  1429.53   55.916  462.657   6.9819  461.054   9.0418 1.603241 11.42373  0.92 
1 1 1    6   21    8 o  444.746   5.8706  1325.67   34.657  267.300  1303.04   45.650  1356.45   53.246  440.347   7.7290  449.144   8.8385 -8.796417 11.74125  0.96 
1 1 1    6   21    9 o  333.530   4.9902  747.364   22.318  305.300  724.648   31.475  770.336   31.651  328.425   7.1450  338.634   6.9683 -10.20966 9.980411  0.76 
1 1 1    6   21   10 o  738.895   7.6197  3675.15   74.750  194.700  3688.96  114.223  3664.81   98.858  739.890   11.510  737.899   9.9883 1.991089 15.23935  0.97 
1 1 1    6   21   11 f  181.065   4.7001  220.330   11.410  121.200  213.880   16.170  226.726   16.103  178.419   6.7570  183.710   6.5349 -5.290787 9.400129  0.41 
1 1 1    6   21   12 o  286.224   5.9196  550.099   21.419  334.800  553.970   37.176  548.175   26.206  286.835   9.6629  285.613   6.8407 1.221069 11.83916  0.63 
1 1 1    6   21   13 o  247.866   5.7772  411.545   18.116  172.700  418.367   31.469  408.163   22.156  249.276   9.4119  246.455   6.7023 2.821136 11.55439  0.83 
1 1 1    6   21   14 o  121.975   5.3148  101.925   8.5245   28.400   87.079   12.764  113.879   11.453  113.768   8.3645  130.182   6.5592 -16.41399 10.62962  0.75 
1 1 1    6   21   15 o  339.233   5.8106  773.763   26.422  ?   735.864   36.872  813.766   37.881  330.687   8.3130  347.778   8.1208 -17.09067 11.62119     ? 
1 1 1    6   21   16 o  141.714   5.6401  130.288   10.275  ?   119.319   12.606  151.998   17.734  133.202   7.0557  150.225   8.8012 -17.02348 11.28023     ? 
1 1 1    6   21   17 o  214.898   4.7175  310.552   13.595  ?   318.713   19.290  302.499   19.163  217.709   6.6061  212.088   6.7363 5.621323 9.434951     ? 
1 1 1    6   21   18 o  287.680   5.2642  557.518   20.097  ?   553.547   30.680  560.503   26.599  286.705   7.9780  288.654   6.8700 -1.949158 10.52837     ? 
1 1 1    6   21   19 o  180.163   4.7384  218.500   11.431  ?   234.661   16.240  202.634   16.091  186.787   6.4822  173.539   6.9131 13.24821 9.476800     ? 
1 1 1    6   21   20 o  281.448   5.8440  528.732   20.965  ?   517.549   25.768  550.633   36.060  277.301   6.9279  285.595   9.4136 -8.294281 11.68809     ? 
1 1 1    6   21   21 o  139.835   5.0463  130.999   9.4198  ?   124.889   12.609  138.715   14.170  136.185   6.9031  143.485   7.3628 -7.300415 10.09270     ? 
1 1 1    6   21   22 o  240.066   5.1449  388.613   16.437  ?   389.763   21.937  387.141   24.820  240.548   6.7990  239.585   7.7235 0.9626770 10.28979     ? 
1 1 1    6   21   23 o  199.484   5.0769  268.164   13.478  ?   269.067   20.388  267.462   17.963  199.719   7.6107  199.250   6.7215 0.4693909 10.15387     ? 
1 1 1    6   21   24 o  336.867   5.4397  765.370   24.363  ?   772.047   37.057  760.287   32.332  338.015   8.1735  335.719   7.1802 2.296082 10.87938     ? 
1 1 1    6   21   25 o  230.795   4.7790  359.218   14.792  ?   366.524   21.003  352.026   20.838  233.131   6.7166  228.458   6.8001 4.672913 9.557972     ? 
1 1 1    6   21   26 o  240.572   5.1973  389.488   16.612  ?   380.948   21.925  401.000   25.455  237.593   6.8797  243.552   7.7922 -5.959137 10.39464     ? 
1 1 1    6   21   27 o  107.529   5.4828   78.021   7.8455  ?    76.538   10.416   79.964   11.927  106.407   7.2982  108.651   8.1843 -2.244392 10.96566     ? 
1 1 1    6   21   28 o  151.694   6.4797  166.958   11.808  ?   130.917   20.825  184.038   14.336  138.298   11.226  165.090   6.4741 -26.79231 12.95943     ? 
1 1 1    6   21   29 o  110.165   5.8798   85.907   8.3010  ?    66.983   12.858   99.429   10.870   99.075   9.6759  121.256   6.6833 -22.18066 11.75963     ? 
1 1 1    6   21   30 o  135.557   5.8276  120.585   10.177  ?   110.238   12.522  140.717   17.468  127.495   7.3227  143.620   9.0677 -16.12555 11.65525     ? 
1 1 1    6   21   31 o   74.702   6.6217   38.256   6.6072  ?    37.282   9.7240   39.091   9.0052   73.741   9.8313   75.663   8.8734 -1.921349 13.24348     ? 
1 1 1    6   21   32 o   26.683   7.2780   2.9477   3.8262  ?    0.1739   5.5908   5.3914   5.2475   23.608   10.055   29.758   10.525 -6.149704 14.55605     ? 
1 1 1    6   21   33 o  162.028   5.9154  181.507   12.195  ?   186.422   15.158  172.485   20.535  165.682   6.8207  158.375   9.6667 7.306976 11.83076     ? 
1 1 1    6   21   34 o  204.648   5.1803  285.537   14.125  ?   285.075   18.915  286.120   21.236  204.656   6.8906  204.640   7.7369 0.1632690E-01 10.36050     ? 
1 1 1    6   21   35 o   71.754   6.2249   35.495   5.9608  ?    38.107   8.2532   32.647   8.6184   74.626   8.2453   68.882   9.3282 5.744797 12.44988     ? 
1 1 1    6   21   36 o  112.234   5.1805   86.162   7.7923  ?    82.275   11.027   90.039   11.013  109.654   7.4973  114.814   7.1514 -5.160217 10.36108     ? 
1 1 1    6   21   37 o  132.027   5.3403  119.428   9.4221  ?   115.827   12.713  123.817   14.035  129.932   7.2946  134.122   7.8015 -4.189880 10.68057     ? 
1 1 1    6   21   38 o  155.953   5.0070  167.195   10.445  ?   154.569   14.864  179.511   14.680  149.969   7.3892  161.937   6.7586 -11.96739 10.01394     ? 
1 1 1    6   21   39 o   91.545   6.0845   58.150   7.4068  ?    61.117   11.345   55.945   9.7783   93.373   9.0585   89.716   8.1259 3.657654 12.16906     ? 
1 1 1    6   21   40 o   88.398   5.7341   54.450   6.7962  ?    55.053   9.7681   53.884   9.4617   88.836   8.1978   87.961   8.0196 0.8747711 11.46816     ? 
1 1 1    6   21   41 o   61.613   7.8578   26.085   6.1626  ?    43.164   9.9195   15.350   7.8644   78.188   9.4585   45.037   12.550 33.15134 15.71550     ? 
1 1 1    6   21   42 o   68.994   7.2903   34.522   6.6758  ?    35.652   8.9357   33.094   10.043   70.682   9.4254   67.307   11.125 3.374809 14.58053     ? 
1 1 1    6   21   43 o   24.374   7.9510  -7.0783   6.4456  ?    0.0047   8.4028 -17.2043   10.047   27.493   12.017   21.255   10.415 6.238186 15.90206     ? 
1 1 1    6   21   44 o   86.981   6.3294   53.800   7.3218  ?    58.728   11.266   50.196   9.6341   90.152   9.3165   83.811   8.5701 6.340538 12.65872     ? 
1 1 1    6   21   45 o   16.887   5.7566  -7.6709   3.8844  ?   -5.4985   5.6332  -9.6402   5.3634   18.288   8.6551   15.485   7.5921 2.803296 11.51311     ? 
1 1 1    6   21   46 o   63.109   7.5195   31.041   6.1315  ?    26.323   8.8065   35.480   8.5419   57.088   11.887   69.130   9.2122 -12.04181 15.03898     ? 
1 1 1    6   21   47 o   30.376   8.0212   4.6931   4.8229  ?    11.901   7.2339  -1.0745   6.4708   37.997   12.373   22.756   10.211 15.24073 16.04248     ? 
1 1 1    6   21   48 o   60.835   7.8950   30.577   6.1837  ?    40.744   8.9909   21.452   8.5183   72.684   9.2223   48.985   12.817 23.69916 15.78999     ? 
1 1 1    6   22    0 o  315.598   8.2341  633.763   33.132  360.000  554.480   40.205  801.565   58.491  286.679   10.488  344.516   12.697 0.000000 0.000000  0.95 
1 1 1    6   22    1 o  162.270   5.1798  180.004   11.032  306.700  195.547   14.590  159.254   16.858  170.630   6.3750  153.911   8.1659 16.71913 10.35968  0.77 
1 1 1    6   22    2 o  355.425   5.4742  848.747   25.819  302.900  846.724   34.098  851.465   39.529  354.986   7.1614  355.864   8.2814 -0.8783264 10.94838  0.46 
1 1 1    6   22    3 o  318.668   5.6805  682.628   24.279  251.100  674.738   34.110  690.730   34.565  316.802   8.0272  320.533   8.0396 -3.731201 11.36098  0.51 
1 1 1    6   22    4 o  265.487   5.7693  464.208   19.360  280.900  446.018   23.490  502.726   34.183  257.652   6.7971  273.323   9.3240 -15.67038 11.53856  0.83 
1 1 1    6   22    5 f  480.426   8.6447  1567.20   38.922   79.400  1571.18   42.067  1543.56  102.593  483.606   6.4852  477.245   16.027 6.360626 17.28944  0.93 
1 1 1    6   22    6 o   70.919   6.4258   33.555   5.4131  303.500   33.224   6.3120   34.478   10.525   70.318   6.6923   71.520   10.972 -1.201714 12.85151  0.63 
1 1 1    6   22    7 o  275.886   5.1746  510.535   18.925   25.400  504.528   24.866  518.805   29.177  274.008   6.7658  277.764   7.8314 -3.755951 10.34925  0.88 
1 1 1    6   22    8 o  314.182   5.2934  661.732   22.058  267.900  651.180   28.996  676.228   33.985  311.272   6.9449  317.093   7.9906 -5.820770 10.58685  0.52 
1 1 1    6   22    9 o  201.324   5.0889  274.032   13.535  100.000  282.298   17.826  262.776   20.801  204.974   6.4836  197.674   7.8453 7.300156 10.17777  0.89 
1 1 1    6   22   10 o  268.428   5.4795  484.551   19.728  151.300  490.173   27.962  478.978   27.837  269.981   7.7218  266.875   7.7766 3.106018 10.95907  0.78 
1 1 1    6   22   11 o  216.536   5.0991  313.775   14.641  ?   324.774   22.642  305.871   19.193  219.745   7.6818  213.327   6.7077 6.418259 10.19815     ? 
1 1 1    6   22   12 o  337.574   5.4325  767.375   24.306  ?   761.862   37.287  771.449   32.052  336.436   8.2628  338.713   7.0550 -2.276550 10.86492     ? 
1 1 1    6   22   13 o  177.187   4.6861  211.107   11.136  ?   207.871   15.758  214.335   15.739  175.827   6.6820  178.547   6.5719 -2.720245 9.372228     ? 
1 1 1    6   22   14 o  106.597   5.3613   76.170   7.5637  ?    74.647   9.8765   78.331   11.762  105.342   6.9900  107.853   8.1310 -2.510681 10.72254     ? 
1 1 1    6   22   15 o  154.770   5.1784  161.534   10.590  ?   163.145   13.872  159.282   16.395  155.745   6.6404  153.795   7.9477 1.950592 10.35672     ? 
1 1 1    6   22   16 o  114.378   4.8761   88.106   7.4638  ?    80.872   10.507   95.474   10.604  109.621   7.1461  119.135   6.6361 -9.514343 9.752150     ? 
1 1 1    6   22   17 o  310.780   5.6659  650.744   23.617  ?   654.754   33.576  646.817   33.226  311.724   8.0304  309.835   7.9951 1.888794 11.33179     ? 
1 1 1    6   22   18 o  121.811   5.1940  100.608   8.3835  ?    95.237   12.694  104.763   11.165  118.862   7.9620  124.760   6.6719 -5.897491 10.38791     ? 
1 1 1    6   22   19 o  336.686   6.1249  764.779   26.188  ?   763.328   32.210  767.608   44.982  336.586   7.1346  336.786   9.9576 -0.2006226 12.24979     ? 
1 1 1    6   22   20 o  469.117   6.8964  1502.45   41.001  ?   1530.40   50.600  1449.00   69.967  476.255   7.9211  461.980   11.291 14.27542 13.79274     ? 
1 1 1    6   22   21 o  154.971   4.7800  161.895   9.9316  ?   157.795   14.120  165.910   13.972  153.015   6.8799  156.927   6.6378 -3.911957 9.560009     ? 
1 1 1    6   22   22 o  189.140   5.7217  243.449   13.762  ?   236.292   23.367  247.250   17.028  186.760   9.3281  191.519   6.6287 -4.758118 11.44349     ? 
1 1 1    6   22   23 o   64.073   6.9121   28.867   5.6090  ?    20.832   7.9510   36.826   7.9137   54.335   11.279   73.811   7.9935 -19.47593 13.82429     ? 
1 1 1    6   22   24 o  230.224   5.1287  357.837   15.698  ?   358.774   23.841  357.119   20.858  230.385   7.7153  230.063   6.7594 0.3222046 10.25750     ? 
1 1 1    6   22   25 o  294.217   5.7114  586.005   22.534  ?   568.571   31.587  604.072   32.155  289.744   8.1277  298.689   8.0262 -8.945038 11.42279     ? 
1 1 1    6   22   26 o  264.872   5.2503  475.546   18.483  ?   468.345   27.973  481.126   24.625  262.923   7.9322  266.820   6.8806 -3.897797 10.50060     ? 
1 1 1    6   22   27 o  148.293   5.3022  149.443   10.359  ?   146.481   16.159  151.510   13.498  146.894   8.2011  149.691   6.7227 -2.797409 10.60440     ? 
1 1 1    6   22   28 o  146.692   6.1617  146.088   11.154  ?   147.798   20.245  145.343   13.365  146.866   10.277  146.519   6.8005 0.3470001 12.32342     ? 
1 1 1    6   22   29 o   23.533   6.8190   1.3072   3.4682  ?   -0.5240   5.3588   2.6271   4.5496   22.447   9.7054   24.620   9.5813 -2.172651 13.63804     ? 
1 1 1    6   22   30 o   73.514   6.3693   36.746   6.2382  ?    35.047   8.2800   38.975   9.4869   71.624   8.6188   75.403   9.3801 -3.778984 12.73856     ? 
1 1 1    6   22   31 o  136.205   5.6357  131.024   9.9071  ?   103.423   15.133  151.725   13.106  122.832   9.1853  149.577   6.5326 -26.74528 11.27135     ? 
1 1 1    6   22   32 o   51.124   7.3057   18.684   4.8369  ?    20.532   6.9147   16.912   6.7686   53.747   9.9584   48.502   10.692 5.245178 14.61141     ? 
1 1 1    6   22   33 o  103.776   5.6092   72.781   7.7620  ?    63.771   10.395   84.134   11.669   96.576   8.0248  110.977   7.8394 -14.40117 11.21849     ? 
1 1 1    6   22   34 o   39.391   7.3609   10.876   4.5084  ?    2.6156   6.5246   18.425   6.2368   27.848   11.265   50.935   9.4778 -23.08675 14.72188     ? 
1 1 1    6   22   35 o   65.161   6.2254   29.343   5.4396  ?    29.473   7.7868   29.218   7.6021   65.283   8.8927   65.038   8.7144 0.2444916 12.45074     ? 
1 1 1    6   22   36 o  169.616   5.2246  197.148   11.813  ?   193.604   15.793  201.649   17.798  168.092   7.0048  171.140   7.7536 -3.047943 10.44920     ? 
1 1 1    6   22   37 f   15.093   5.1754  -7.7813   3.3003  ?  -11.1858   5.1020  -5.3316   4.3278   14.482   7.1586   15.704   7.4762 -1.221663 10.35080     ? 
1 1 1    6   22   38 f   73.239   6.3659   37.405   6.1842  ?    39.379   9.5720   35.991   8.1022   74.677   9.5563   71.800   8.4130 2.877068 12.73189     ? 
1 1 1    6   22   39 o   27.205   7.2148   2.7632   4.0559  ?   -3.2823   5.9719   7.9393   5.5259   20.943   9.5609   33.466   10.807 -12.52294 14.42958     ? 
1 1 1    6   22   40 o   36.854   7.6920   9.5405   4.6825  ?    1.7000   6.9225   16.154   6.3577   26.988   11.325   46.720   10.412 -19.73147 15.38400     ? 
1 1 1    6   22   41 o   36.429   7.3872   9.4553   5.0579  ?   -6.1899   8.5371   17.917   6.2785   23.623   11.011   49.235   9.8512 -25.61255 14.77447     ? 
1 1 1    6   22   42 o   52.732   8.7278   22.326   6.3192  ?    28.171   8.2914   14.225   9.7608   62.547   9.8832   42.916   14.388 19.63092 17.45570     ? 
1 1 1    6   22   43 o   83.911   8.5966   54.057   9.6325  ?    51.520   14.015   56.329   13.261   81.447   12.829   86.374   11.446 -4.926765 17.19316     ? 
1 1 1    6   22   44 o   30.537   8.5285   2.4250   6.4813  ?    11.565   7.8104 -17.7897   11.615   38.234   12.870   22.840   11.193 15.39395 17.05690     ? 
1 1 1    6   22   45 o   27.458   8.3260   2.0748   5.3337  ?    0.7679   6.7543   4.2400   8.6937   24.788   10.806   30.128   12.670 -5.340025 16.65202     ? 
1 1 1    6   22   46 o   99.189   6.3227   73.239   8.3509  ?    74.521   11.250   71.667   12.462  100.805   8.3208   97.572   9.5222 3.232529 12.64546     ? 
1 1 1    6   22   47 o   24.824   6.9998  -0.0940   4.3870  ?  -10.3201   6.4107   8.9132   6.0165   16.866   8.2753   32.783   11.292 -15.91777 13.99965     ? 
1 1 1    6   23    0 o   33.606   11.825   10.606   6.9621  ?    5.3929   9.9119   15.683   9.7811   26.876   15.913   40.337   17.497 -0.000000 0.000000     ? 
1 1 1    6   23    1 o  207.592   5.7841  294.252   15.119  ?   277.069   25.985  303.045   18.589  202.824   9.5517  212.360   6.5261 -9.536102 11.56828     ? 
1 1 1    6   23    2 o  594.572   8.0441  2388.72   62.916  ?   2402.83   81.529  2367.96   98.928  597.106   10.180  592.038   12.458 5.067932 16.08813     ? 
1 1 1    6   23    3 o  236.948   5.8093  374.539   17.397  ?   368.316   21.214  387.319   30.403  234.092   6.7563  239.803   9.4523 -5.711578 11.61863     ? 
1 1 1    6   23    4 o  406.841   5.7083  1115.62   30.791  ?   1127.20   40.694  1100.11   47.092  409.418   7.4103  404.264   8.6848 5.154419 11.41660     ? 
1 1 1    6   23    5 o  264.937   5.4936  471.600   16.959  ?   471.005   19.611  473.365   33.772  264.807   5.5214  265.067   9.4991 -0.2604065 10.98718     ? 
1 1 1    6   23    6 o  391.586   6.0866  1018.02   28.931  ?   999.134   34.123  1066.31   54.559  385.534   6.5987  397.639   10.229 -12.10526 12.17311     ? 
1 1 1    6   23    7 o  452.224   6.5275  1389.11   35.720  ?   1404.06   42.352  1352.26   66.484  456.946   6.9101  447.502   11.076 9.444336 13.05507     ? 
1 1 1    6   23    8 o  171.180   5.4798  197.253   12.567  ?   209.777   17.881  185.029   17.666  176.566   7.5502  165.794   7.9439 10.77151 10.95954     ? 
1 1 1    6   23    9 o  397.242   5.6865  1061.29   29.990  ?   1054.22   39.621  1070.76   45.891  395.805   7.4630  398.680   8.5818 -2.874817 11.37294     ? 
1 1 1    6   23   10 o  280.298   7.8787  547.397   23.424  ?   504.235   51.966  558.403   26.241  272.463   14.220  288.134   6.7898 -15.67059 15.75748     ? 
1 1 1    6   23   11 o  327.909   5.4148  725.469   23.530  ?   713.352   36.020  734.487   31.077  325.414   8.2525  330.404   7.0125 -4.989899 10.82955     ? 
1 1 1    6   23   12 o  161.794   4.7198  176.103   10.241  ?   172.211   14.465  180.013   14.500  159.997   6.7405  163.591   6.6084 -3.594147 9.439539     ? 
1 1 1    6   23   13 o  222.557   5.1178  334.155   15.089  ?   338.264   19.911  328.610   23.128  224.235   6.6202  220.878   7.8065 3.356918 10.23560     ? 
1 1 1    6   23   14 o  201.941   5.7952  278.462   14.752  ?   285.768   18.142  264.202   25.345  206.086   6.5631  197.796   9.5532 8.290222 11.59044     ? 
1 1 1    6   23   15 o  105.280   4.9532   74.797   6.9759  ?    80.622   9.8294   68.887   9.9019  109.437   6.6964  101.124   7.3003 8.313301 9.906336     ? 
1 1 1    6   23   16 o  391.083   5.2382  1030.93   27.478  ?   1030.34   38.869  1031.51   38.850  390.971   7.4119  391.194   7.4041 -0.2231750 10.47650     ? 
1 1 1    6   23   17 o  456.083   6.3808  1405.98   39.033  ?   1405.32   55.370  1406.64   55.033  455.964   9.0536  456.202   8.9938 -0.2380371 12.76151     ? 
1 1 1    6   23   18 o   84.097   5.5877   47.698   6.2608  ?    47.440   8.3736   48.025   9.4280   83.870   7.4436   84.325   8.3357 -0.4549561 11.17544     ? 
1 1 1    6   23   19 o  268.149   5.2013  483.001   18.539  ?   469.860   24.478  500.682   28.392  263.984   6.9130  272.314   7.7733 -8.329529 10.40254     ? 
1 1 1    6   23   20 o  235.810   5.1788  377.149   16.214  ?   361.577   24.455  389.364   21.659  231.325   7.8816  240.295   6.7200 -8.969772 10.35754     ? 
1 1 1    6   23   21 o  222.613   5.4183  334.827   16.178  ?   332.759   22.916  336.882   22.842  221.920   7.6989  223.306   7.6263 -1.386368 10.83667     ? 
1 1 1    6   23   22 o  235.857   4.7874  375.545   15.139  ?   363.389   21.426  387.663   21.392  232.019   6.8849  239.694   6.6539 -7.675201 9.574731     ? 
1 1 1    6   23   23 o   50.394   7.0832   17.299   4.7394  ?    8.3344   6.3095   28.907   7.1796   35.468   11.556   65.319   8.1947 -29.85104 14.16638     ? 
1 1 1    6   23   24 o   89.013   6.2677   54.776   7.1727  ?    57.506   9.0809   50.246   11.696   92.192   7.3436   85.833   10.159 6.359505 12.53535     ? 
1 1 1    6   23   25 o  173.291   5.6637  201.404   12.580  ?   211.761   21.415  195.946   15.545  176.373   9.0525  170.208   6.8092 6.165161 11.32750     ? 
1 1 1    6   23   26 o  116.502   5.3170   91.812   8.2184  ?    93.900   12.645   90.286   10.814  117.553   8.0197  115.451   6.9833 2.102303 10.63400     ? 
1 1 1    6   23   27 f   74.301   6.3969   38.957   6.1474  ?    31.142   9.3857   44.829   8.1353   67.343   10.391   81.258   7.4641 -13.91514 12.79374     ? 
1 1 1    6   23   28 o   42.768   8.2857   13.390   4.9535  ?    10.037   7.7474   15.709   6.4424   38.660   12.815   46.876   10.507 -8.215240 16.57148     ? 
1 1 1    6   23   29 o  228.450   4.8665  354.529   14.893  ?   333.057   21.008  376.223   21.116  221.413   7.0738  235.486   6.6852 -14.07297 9.732955     ? 
1 1 1    6   23   30 o   40.955   7.9447   10.730   5.4104  ?   -0.1065   7.6782   21.417   7.6251   27.173   11.683   54.737   10.769 -27.56363 15.88931     ? 
1 1 1    6   23   31 o   60.045   6.9812   25.153   5.4551  ?    29.721   7.9838   21.153   7.4710   65.735   9.0550   54.356   10.628 11.37982 13.96243     ? 
1 1 1    6   23   32 o  159.546   5.3273  171.775   11.328  ?   157.554   15.023  190.517   17.247  152.033   7.3672  167.059   7.6970 -15.02602 10.65456     ? 
1 1 1    6   23   33 o   71.018   6.6222   35.929   6.1010  ?    29.242   9.2890   41.003   8.0908   64.696   10.704   77.340   7.7994 -12.64346 13.24445     ? 
1 1 1    6   23   34 o   79.709   6.4205   45.413   6.6457  ?    36.026   9.9636   52.937   8.9197   71.651   10.367   87.766   7.5771 -16.11404 12.84107     ? 
1 1 1    6   23   35 o  192.025   5.6789  255.623   14.487  ?   215.001   20.395  296.999   20.583  176.132   8.6328  207.918   7.3806 -31.78598 11.35772     ? 
1 1 1    6   23   36 o   47.544   7.8949   16.495   4.9657  ?    20.536   7.4212   13.218   6.6819   52.879   10.828   42.209   11.493 10.66957 15.78986     ? 
1 1 1    6   23   37 o   62.648   7.4556   28.892   5.9895  ?    25.134   8.9979   31.882   8.0259   57.916   11.978   67.381   8.8805 -9.464905 14.91115     ? 
1 1 1    6   23   38 o   39.538   8.2657   11.704   5.0404  ?    5.6267   7.7064   16.248   6.6632   32.256   12.493   46.819   10.826 -14.56268 16.53145     ? 
1 1 1    6   23   39 o   54.583   8.0213   21.343   5.8237  ?    13.169   7.6530   32.589   8.9764   41.663   12.613   67.503   9.9141 -25.84016 16.04267     ? 
1 1 1    6   23   40 o   48.316   8.7496   17.674   5.7130  ?    14.158   7.6056   22.227   8.6545   42.881   12.473   53.752   12.274 -10.87124 17.49927     ? 
1 1 1    6   23   41 o   70.441   8.5710   38.579   7.5443  ?    57.662   10.893   20.987   10.459   89.920   9.0317   50.963   14.570 38.95666 17.14190     ? 
1 1 1    6   23   42 o   17.784   6.0689  -7.8846   4.2539  ?  -12.2349   7.2278  -5.5792   5.2617   18.096   8.8600   17.471   8.2963 0.6248550 12.13784     ? 
1 1 1    6   23   43 o   54.534   9.3101   24.690   6.8578  ?    30.761   9.6729   18.554   9.7241   62.321   12.007   46.747   14.232 15.57398 18.62028     ? 
1 1 1    6   23   44 o   19.853   6.5843  -4.7119   4.4318  ?   -5.4060   6.2258  -3.9989   6.3102   19.331   9.1334   20.374   9.4865 -1.043026 13.16864     ? 
1 1 1    6   23   45 o   28.579   8.1718   4.3376   4.9518  ?    7.1506   7.0790   1.6424   6.9292   31.536   12.035   25.622   11.057 5.913589 16.34351     ? 
1 1 1    6   23   46 o   32.320   8.0393   7.6854   4.8807  ?    1.0904   6.9705   14.029   6.8362   24.589   10.840   40.051   11.875 -15.46199 16.07861     ? 
1 1 1    6   24    0 o   71.104   9.2512   37.486   7.7669  ?    38.347   10.170   36.282   12.031   73.071   11.146   69.136   14.768 -0.000000 0.000000     ? 
1 1 1    6   24    1 o  104.704   5.4137   74.675   7.4483  ?    78.753   9.7673   69.008   11.514  108.206   6.7298  101.202   8.4820 7.003204 10.82746     ? 
1 1 1    6   24    2 o  186.880   5.4365  235.133   13.627  ?   232.461   19.281  237.799   19.260  185.815   7.7363  187.946   7.6402 -2.130341 10.87301     ? 
1 1 1    6   24    3 o  382.018   6.0072  983.294   30.779  ?   999.164   43.723  967.703   43.336  385.080   8.4651  378.957   8.5258 6.123779 12.01448     ? 
1 1 1    6   24    4 o  262.560   5.5500  464.108   19.538  ?   481.901   27.852  446.867   27.416  267.526   7.7618  257.595   7.9350 9.931274 11.10001     ? 
1 1 1    6   24    5 o  129.132   5.1923  111.052   8.9370  ?   102.014   11.855  122.950   13.602  123.120   7.1788  135.143   7.5037 -12.02303 10.38467     ? 
1 1 1    6   24    6 f  453.883   6.4954  1385.68   35.807  ?   1380.39   42.405  1398.83   66.841  452.928   6.9802  454.837   10.956 -1.909515 12.99082     ? 
1 1 1    6   24    7 o  160.643   5.6275  177.111   10.966  ?   181.779   13.078  166.056   20.126  164.434   5.9297  156.853   9.5663 7.580750 11.25501     ? 
1 1 1    6   24    8 o  107.466   5.4621   77.699   7.7923  ?    77.173   10.291   78.405   11.929  107.073   7.1658  107.859   8.2456 -0.7861481 10.92424     ? 
1 1 1    6   24    9 o  241.169   5.5075  391.857   17.811  ?   404.175   25.284  379.725   25.092  244.945   7.6959  237.394   7.8804 7.550247 11.01490     ? 
1 1 1    6   24   10 o  316.477   5.3412  675.868   22.387  ?   681.935   29.490  667.616   34.392  318.273   6.9079  314.681   8.1482 3.592407 10.68235     ? 
1 1 1    6   24   11 o  274.796   5.2089  510.207   19.017  ?   519.595   25.347  498.117   28.764  277.790   6.8027  271.801   7.8900 5.989166 10.41773     ? 
1 1 1    6   24   12 o  264.295   5.2084  471.410   18.253  ?   474.891   24.112  466.739   27.934  265.541   6.7698  263.048   7.9171 2.493042 10.41688     ? 
1 1 1    6   24   13 o  146.459   5.1822  144.439   10.044  ?   143.639   13.156  145.557   15.551  146.033   6.7168  146.885   7.8935 -0.8514862 10.36447     ? 
1 1 1    6   24   14 o  319.917   4.9650  689.745   21.305  ?   691.081   30.127  688.408   30.132  320.228   7.0140  319.605   7.0290 0.6233215 9.929928     ? 
1 1 1    6   24   15 o  103.329   5.2954   72.542   7.2708  ?    76.729   9.8215   67.465   10.815  106.700   6.8626   99.958   8.0666 6.741951 10.59078     ? 
1 1 1    6   24   16 o  186.870   5.3557  235.818   13.419  ?   230.671   19.100  240.835   18.856  184.834   7.7043  188.906   7.4417 -4.071198 10.71145     ? 
1 1 1    6   24   17 o  147.967   5.1084  148.958   10.025  ?   157.431   13.458  138.394   15.027  152.814   6.5657  143.120   7.8277 9.693726 10.21672     ? 
1 1 1    6   24   18 o  280.335   5.2731  531.781   19.618  ?   538.245   26.019  523.264   29.867  282.461   6.8675  278.209   8.0038 4.252045 10.54627     ? 
1 1 1    6   24   19 o  322.719   5.3605  701.522   22.999  ?   721.086   35.133  686.851   30.424  326.495   8.0227  318.943   7.1118 7.551849 10.72104     ? 
1 1 1    6   24   20 o  268.876   4.8546  488.203   17.508  ?   489.826   24.817  486.595   24.702  269.320   6.8699  268.432   6.8609 0.8874817 9.709153     ? 
1 1 1    6   24   21 o  229.904   5.1340  356.591   15.702  ?   364.026   23.888  350.934   20.835  231.896   7.6800  227.913   6.8155 3.983414 10.26806     ? 
1 1 1    6   24   22 o  155.660   5.9898  164.067   12.305  ?   162.141   15.990  166.865   19.267  154.705   7.7061  156.615   9.1720 -1.909790 11.97956     ? 
1 1 1    6   24   23 o  152.844   5.1632  158.519   10.475  ?   160.037   13.893  156.518   15.947  153.809   6.7344  151.879   7.8282 1.930450 10.32631     ? 
1 1 1    6   24   24 o  209.977   4.7721  298.498   13.440  ?   301.165   19.073  295.868   18.942  210.911   6.7420  209.044   6.7556 1.866959 9.544242     ? 
1 1 1    6   24   25 o  134.669   5.7479  120.200   9.9162  ?   134.271   17.112  113.087   12.167  140.197   9.1001  129.141   7.0244 11.05583 11.49578     ? 
1 1 1    6   24   26 o  117.745   5.4238   95.374   8.3935  ?    88.614   12.976  100.237   11.006  113.926   8.4918  121.564   6.7499 -7.638504 10.84765     ? 
1 1 1    6   24   27 o   81.752   6.0345   44.781   6.5070  ?    50.491   10.395   41.102   8.3440   85.863   9.0258   77.641   8.0124 8.222153 12.06908     ? 
1 1 1    6   24   28 o  235.786   5.9678  376.686   17.752  ?   391.231   31.113  369.666   21.615  238.361   9.7317  233.210   6.9102 5.150803 11.93554     ? 
1 1 1    6   24   29 f  102.076   6.5875   70.726   8.9114  ?    65.369   11.580   78.506   13.955   97.538   8.8514  106.615   9.7587 -9.077431 13.17492     ? 
1 1 1    6   24   30 o   36.800   8.7902   8.9704   5.1666  ?    7.8664   7.2789   10.091   7.3347   35.263   12.405   38.336   12.458 -3.073097 17.58033     ? 
1 1 1    6   24   31 o   76.104   6.3463   39.093   6.3971  ?    31.850   8.4341   48.903   9.8160   67.911   9.2592   84.297   8.6815 -16.38589 12.69256     ? 
1 1 1    6   24   32 o  156.705   5.3570  167.291   11.186  ?   157.829   14.838  179.747   17.025  151.747   7.2902  161.664   7.8513 -9.916733 10.71406     ? 
1 1 1    6   24   33 o   37.509   7.6961   9.8200   4.5377  ?    3.4265   6.5631   15.675   6.2808   28.599   11.392   46.419   10.351 -17.81993 15.39212     ? 
1 1 1    6   24   34 o  101.262   6.4143   67.874   8.3818  ?    58.974   10.291   85.415   14.447   92.221   8.3194  110.303   9.7651 -18.08179 12.82851     ? 
1 1 1    6   24   35 o   44.353   8.6923   14.647   5.2984  ?    13.615   6.9458   16.084   8.1940   42.656   11.761   46.050   12.803 -3.393936 17.38464     ? 
1 1 1    6   24   36 o   35.125   7.9206   7.5857   4.5695  ?    14.448   6.9312   2.3102   6.0772   43.905   11.597   26.346   10.791 17.55943 15.84115     ? 
1 1 1    6   24   37 o   81.750   6.3048   46.770   6.8990  ?    43.739   9.4059   50.300   10.150   78.907   8.8871   84.593   8.9454 -5.686523 12.60956     ? 
1 1 1    6   24   38 o   54.280   7.8051   22.193   5.4788  ?    20.718   7.9711   23.514   7.5430   52.202   11.677   56.358   10.360 -4.155682 15.61024     ? 
1 1 1    6   24   39 o   64.537   9.1280   34.745   9.2170  ?    63.891   12.698   2.2905   13.400   94.101   10.061   34.973   15.234 59.12788 18.25597     ? 
1 1 1    6   24   40 o   21.404   6.8981  -3.5959   4.5023  ?   -0.2883   6.1377  -7.4490   6.6245   23.464   10.263   19.344   9.2203 4.120504 13.79629     ? 
1 1 1    6   24   41 o   38.407   9.4740   11.508   6.0016  ?    13.474   8.8538   9.8362   8.1632   40.693   13.703   36.121   13.086 4.571163 18.94804     ? 
1 1 1    6   24   42 o   59.095   9.2374   31.164   6.9153  ?    21.319   12.340   35.670   8.3495   48.407   16.179   69.784   8.9203 -21.37679 18.47475     ? 
1 1 1    6   24   43 o   17.823   6.2172 -13.2542   4.9846  ?  -16.3538   6.4052  -8.4946   7.9371   14.952   7.4905   20.693   9.9250 -5.740347 12.43435     ? 
1 1 1    6   24   44 o   42.862   8.0685   13.452   5.6087  ?    28.372   8.6401   2.5854   7.3735   58.941   11.341   26.784   11.480 32.15767 16.13701     ? 
1 1 1    6   25    0 o  312.248   8.3414  643.125   33.286  ?   718.940   57.353  604.620   40.873  325.422   13.189  299.074   10.216 -0.000000 0.000000     ? 
1 1 1    6   25    1 o   34.249   7.4553   6.8504   4.0303  ?    12.707   6.1612   2.4703   5.3284   42.504   10.789   25.994   10.292 16.51010 14.91060     ? 
1 1 1    6   25    2 o  158.283   5.0513  168.389   10.623  ?   171.442   16.240  166.107   14.043  159.488   7.5917  157.077   6.6655 2.411682 10.10262     ? 
1 1 1    6   25    3 o   80.734   5.8412   44.673   6.1800  ?    40.231   9.5449   47.880   8.1093   77.164   9.2222   84.304   7.1715 -7.140190 11.68245     ? 
1 1 1    6   25    4 o  190.462   4.8298  243.767   11.931  ?   242.208   15.040  246.414   19.594  189.742   5.9097  191.182   7.6410 -1.439438 9.659642     ? 
1 1 1    6   25    5 o  212.669   4.8743  306.208   13.427  ?   310.823   16.988  298.529   21.916  214.939   5.8926  210.399   7.7661 4.540390 9.748568     ? 
1 1 1    6   25    6 o  129.858   5.4997  113.736   8.3583  ?   113.738   9.6918  113.730   16.511  130.040   5.5565  129.676   9.4927 0.3639069 10.99942     ? 
1 1 1    6   25    7 o  380.211   6.1003  968.016   28.181  ?   956.781   33.322  996.235   52.812  376.929   6.5909  383.494   10.267 -6.564423 12.20053     ? 
1 1 1    6   25    8 o  365.132   5.9290  902.936   25.161  ?   905.719   29.096  894.685   50.099  366.872   5.9129  363.391   10.279 3.480835 11.85797     ? 
1 1 1    6   25    9 o   92.242   5.6906   58.870   6.8324  ?    65.175   8.9714   50.162   10.543   98.355   6.8005   86.129   9.1260 12.22643 11.38116     ? 
1 1 1    6   25   10 o  265.479   5.5685  475.700   19.828  ?   479.370   28.013  472.015   28.069  266.514   7.8364  264.445   7.9136 2.068817 11.13707     ? 
1 1 1    6   25   11 o  316.844   5.3768  678.206   22.600  ?   682.444   29.891  672.550   34.532  318.150   7.0047  315.538   8.1592 2.612762 10.75354     ? 
1 1 1    6   25   12 o  297.366   5.3331  599.139   21.014  ?   611.995   27.817  582.051   32.071  301.258   6.8841  293.475   8.1473 7.783051 10.66630     ? 
1 1 1    6   25   13 o  216.967   5.0788  318.923   14.635  ?   327.322   19.532  308.171   22.099  220.341   6.6088  213.594   7.7136 6.746155 10.15755     ? 
1 1 1    6   25   14 o  229.258   5.0813  354.472   15.503  ?   352.557   20.650  356.945   23.469  228.638   6.7336  229.878   7.6116 -1.239853 10.16253     ? 
1 1 1    6   25   15 o  126.045   5.2616  108.499   8.7497  ?    99.758   13.323  115.127   11.602  121.439   8.1796  130.652   6.6206 -9.212921 10.52328     ? 
1 1 1    6   25   16 f  246.062   4.7762  408.664   15.762  ?   403.685   22.357  413.583   22.224  244.558   6.8157  247.566   6.6928 -3.008438 9.552321     ? 
1 1 1    6   25   17 o  213.108   5.4518  307.223   15.582  ?   301.350   21.876  313.271   22.200  211.036   7.7284  215.179   7.6917 -4.142792 10.90368     ? 
1 1 1    6   25   18 o   90.810   5.8345   55.796   7.0989  ?    52.506   9.8139   59.406   10.281   88.001   8.3144   93.620   8.1875 -5.619102 11.66896     ? 
1 1 1    6   25   19 o   50.346   6.8023   18.045   4.4324  ?    24.569   6.2788   11.563   6.2581   60.220   7.7734   40.472   11.165 19.74804 13.60455     ? 
1 1 1    6   25   20 o  193.116   5.0914  251.146   13.070  ?   242.722   17.238  262.536   20.044  189.432   6.7845  196.800   7.5934 -7.368668 10.18278     ? 
1 1 1    6   25   21 o  136.502   5.5448  126.551   10.148  ?   127.550   14.181  125.503   14.527  137.082   7.7128  135.922   7.9682 1.159302 11.08963     ? 
1 1 1    6   25   22 f  285.460   4.9238  552.148   18.849  ?   566.764   26.809  537.859   26.508  289.218   6.9107  281.702   7.0155 7.515533 9.847602     ? 
1 1 1    6   25   23 o   46.350   7.6256   15.421   4.6593  ?    16.918   6.4945   13.833   6.6884   48.759   10.255   43.942   11.288 4.817627 15.25114     ? 
1 1 1    6   25   24 f  183.931   5.1852  229.969   12.625  ?   230.216   19.485  229.790   16.575  183.814   7.9032  184.047   6.7144 -0.2326508 10.37033     ? 
1 1 1    6   25   25 o  136.414   5.3067  125.812   9.6035  ?   132.133   14.861  121.280   12.584  139.212   7.9589  133.615   7.0215 5.596985 10.61346     ? 
1 1 1    6   25   26 f  126.266   4.9408  108.439   8.3669  ?   110.304   11.857  106.588   11.809  127.359   6.9407  125.172   7.0336 2.186996 9.881514     ? 
1 1 1    6   25   27 o   38.518   8.1426   9.6668   4.5185  ?    14.635   7.3626   6.6650   5.7230   44.922   11.994   32.113   11.016 12.80937 16.28516     ? 
1 1 1    6   25   28 o  120.711   5.5540  101.982   8.7326  ?   113.535   11.517   86.359   13.393  129.264   6.6429  112.158   8.9028 17.10612 11.10798     ? 
1 1 1    6   25   29 o  114.877   6.0071   90.682   9.2492  ?    90.208   12.823   91.196   13.354  114.614   8.3413  115.140   8.6466 -0.5254135 12.01422     ? 
1 1 1    6   25   30 o  162.992   5.3778  182.514   11.581  ?   183.292   15.158  181.423   17.952  163.740   6.9016  162.243   8.2493 1.497147 10.75563     ? 
1 1 1    6   25   31 o  107.007   6.8453   82.477   9.4748  ?    94.656   12.553   66.351   14.444  117.161   7.9878   96.853   11.119 20.30785 13.69066     ? 
1 1 1    6   25   32 o  152.660   5.2526  158.264   10.685  ?   139.119   14.217  183.113   16.196  142.176   7.4551  163.145   7.4015 -20.96840 10.50529     ? 
1 1 1    6   25   33 o   20.994   9.0389  -8.7158   3.2634  ?  -17.4308   4.6216  -0.0495   4.6087  ?   ?    20.994   9.0389      ?      ?     ? 
1 1 1    6   25   34 o   29.831   7.6428   5.0732   4.2195  ?    0.7704   6.2835   8.6070   5.6944   25.059   10.665   34.603   10.950 -9.543966 15.28562     ? 
1 1 1    6   25   35 o  106.950   6.2224   83.976   8.4443  ?    58.443   12.600  104.798   11.378   90.573   10.371  123.327   6.8782 -32.75431 12.44478     ? 
1 1 1    6   25   36 o   70.159   6.7800   36.403   6.0005  ?    28.535   8.9238   42.896   8.1070   61.919   11.155   78.398   7.7095 -16.47937 13.56005     ? 
1 1 1    6   25   37 o   48.660   8.2018   18.109   5.2394  ?    17.578   8.0441   18.500   6.9049   47.654   12.449   49.665   10.682 -2.011284 16.40359     ? 
1 1 1    6   25   38 o   24.210   7.4038   0.2741   4.3886  ?   -4.3478   7.8207   2.3984   5.3021   23.465   10.797   24.955   10.134 -1.490059 14.80768     ? 
1 1 1    6   25   39 o   49.409   9.6855   20.121   6.6472  ?    19.363   9.5465   20.834   9.2611   48.355   13.948   50.462   13.442 -2.107391 19.37097     ? 
1 1 1    6   25   40 o   58.231   9.0892   27.418   6.8864  ?    28.052   10.229   26.892   9.3134   58.479   13.336   57.984   12.353 0.4953117 18.17832     ? 
1 1 1    6   25   41 o   38.335   10.733   9.6238   6.3580  ?    17.041   16.484   8.3274   6.8913   43.445   17.781   33.225   12.026 10.22042 21.46601     ? 
1 1 1    6   25   42 o   26.515   8.0118  -0.1576   5.5351  ?   -7.6670   7.9240   6.9976   7.7349   21.062   10.052   31.969   12.479 -10.90672 16.02351     ? 
1 1 1    6   25   43 f   39.754   10.113   14.032   6.5721  ?    11.881   8.0403   18.363   11.409   36.728   13.025   42.780   15.475 -6.052410 20.22631     ? 
1 1 1    6   26    0 o  234.834   8.2935  377.607   24.234  ?   368.892   42.424  381.828   29.526  232.157   13.734  237.510   9.3005 0.000000 0.000000     ? 
1 1 1    6   26    1 f  197.612   4.6732  263.142   12.386  ?   266.089   17.535  260.208   17.498  198.720   6.5788  196.504   6.6389 2.216629 9.346464     ? 
1 1 1    6   26    2 o  242.300   5.1132  394.585   16.458  ?   405.979   25.233  386.148   21.712  245.247   7.6709  239.353   6.7629 5.893250 10.22637     ? 
1 1 1    6   26    3 f  242.261   5.6925  390.320   17.561  ?   415.861   30.417  377.552   21.507  247.859   9.1494  236.663   6.7753 11.19672 11.38493     ? 
1 1 1    6   26    4 o  129.283   5.1580  112.053   8.8585  ?   107.865   11.652  117.790   13.636  126.482   6.8683  132.083   7.6971 -5.600845 10.31595     ? 
1 1 1    6   26    5 f  316.389   5.7316  676.484   24.322  ?   668.214   34.362  684.789   34.431  314.439   8.1474  318.340   8.0637 -3.900879 11.46314     ? 
1 1 1    6   26    6 o   40.408   7.4317   11.918   4.4574  ?    17.610   5.8793   4.2236   6.8357   50.251   9.0560   30.565   11.786 19.68559 14.86346     ? 
1 1 1    6   26    7 o  149.604   5.5070  150.232   10.055  ?   148.872   11.933  153.561   18.670  148.668   5.9843  150.540   9.2465 -1.871948 11.01405     ? 
1 1 1    6   26    8 o   88.290   6.1748   52.372   7.0031  ?    51.412   8.6930   54.147   11.821   87.259   7.4274   89.321   9.8665 -2.061256 12.34960     ? 
1 1 1    6   26    9 o  324.574   5.3974  711.633   23.252  ?   711.455   30.748  711.872   35.537  324.696   7.0601  324.452   8.1659 0.2441101 10.79480     ? 
1 1 1    6   26   10 o  131.482   5.7766  116.159   9.6968  ?   114.441   11.959  119.456   16.568  130.238   6.8460  132.725   9.3064 -2.486893 11.55318     ? 
1 1 1    6   26   11 o  133.799   5.7971  120.591   9.8657  ?   119.418   12.132  122.881   16.951  133.029   6.7994  134.569   9.3912 -1.539886 11.59427     ? 
1 1 1    6   26   12 o  159.361   5.0225  171.240   10.673  ?   168.835   14.292  174.272   16.046  158.156   6.7375  160.567   7.4504 -2.411285 10.04498     ? 
1 1 1    6   26   13 f  203.730   5.0693  280.456   13.731  ?   280.893   20.845  280.121   18.250  203.768   7.6269  203.693   6.6799 0.7479858E-01 10.13857     ? 
1 1 1    6   26   14 o  132.544   5.2891  120.695   9.2108  ?   108.038   14.078  130.168   12.179  126.238   8.3144  138.850   6.5396 -12.61282 10.57811     ? 
1 1 1    6   26   15 o  152.604   5.6760  157.795   11.047  ?   157.958   18.789  157.709   13.656  152.415   9.1905  152.792   6.6636 -0.3772278 11.35209     ? 
1 1 1    6   26   16 o  245.313   5.4585  407.787   17.960  ?   412.226   25.477  403.402   25.323  246.646   7.7011  243.980   7.7380 2.666229 10.91710     ? 
1 1 1    6   26   17 o  143.353   5.1796  139.871   9.8468  ?   143.883   13.095  134.651   14.936  145.849   6.6941  140.856   7.9058 4.992981 10.35914     ? 
1 1 1    6   26   18 o  194.490   5.1044  256.293   13.182  ?   255.667   17.442  257.127   20.128  194.359   6.6907  194.622   7.7105 -0.2637329 10.20871     ? 
1 1 1    6   26   19 o  102.583   5.4592   71.327   7.4367  ?    70.405   9.8198   72.567   11.388  101.895   7.1850  103.271   8.2210 -1.376640 10.91831     ? 
1 1 1    6   26   20 o   94.488   5.5580   60.541   6.9836  ?    59.323   9.2479   62.157   10.653   93.466   7.3768   95.511   8.3156 -2.045601 11.11603     ? 
1 1 1    6   26   21 o   76.734   5.6700   39.831   5.8135  ?    44.637   8.6403   35.856   7.8584   80.940   7.9586   72.527   8.0781 8.413788 11.34004     ? 
1 1 1    6   26   22 f  100.610   6.0505   69.149   8.1535  ?    64.297   11.401   74.229   11.665   96.952   8.7670  104.269   8.3410 -7.316483 12.10093     ? 
1 1 1    6   26   23 o   57.960   7.8784   24.445   5.9081  ?    32.612   8.2711   15.938   8.4422   68.986   8.9387   46.934   12.976 22.05192 15.75682     ? 
1 1 1    6   26   24 o  241.928   4.8482  398.214   15.732  ?   396.848   22.301  399.566   22.196  241.501   6.8846  242.356   6.8280 -0.8543701 9.696350     ? 
1 1 1    6   26   25 o   74.939   5.6327   38.386   5.6613  ?    38.961   8.0669   37.828   7.9470   75.492   7.9667   74.387   7.9650 1.105331 11.26542     ? 
1 1 1    6   26   26 o  109.149   5.6853   81.629   8.3057  ?    77.318   11.908   85.714   11.591  106.253   8.3554  112.045   7.7123 -5.792030 11.37070     ? 
1 1 1    6   26   27 o  148.966   5.3252  152.303   10.474  ?   148.911   16.202  154.738   13.729  147.262   8.2027  150.669   6.7933 -3.406662 10.65049     ? 
1 1 1    6   26   28 o   73.178   6.1471   36.702   5.9985  ?    40.108   9.1019   34.086   7.9755   76.095   8.9177   70.261   8.4629 5.833832 12.29417     ? 
1 1 1    6   26   29 o   39.656   8.3403   11.651   4.8327  ?    13.670   6.1908   8.5006   7.7326   43.241   10.726   36.072   12.775 7.168453 16.68069     ? 
1 1 1    6   26   30 o   40.890   8.3116   12.276   4.7618  ?    12.569   6.1914   11.853   7.4503   41.393   10.974   40.387   12.486 1.005878 16.62312     ? 
1 1 1    6   26   31 o   32.227   8.1133   6.5164   4.5671  ?    9.2085   6.2549   3.4420   6.6842   35.869   11.489   28.584   11.459 7.285063 16.22663     ? 
1 1 1    6   26   32 o   57.210   8.0128   24.203   5.9603  ?    22.640   9.0743   25.388   7.9044   54.605   12.639   59.815   9.8522 -5.210636 16.02563     ? 
1 1 1    6   26   33 o  125.139   5.7698  110.697   9.4442  ?   100.189   14.642  118.184   12.359  119.384   9.1438  130.894   7.0394 -11.50957 11.53957     ? 
1 1 1    6   26   34 f   37.595   8.8683   10.500   5.3640  ?    5.5538   9.4465   12.854   6.5165   33.824   13.600   41.366   11.386 -7.541618 17.73661     ? 
1 1 1    6   26   35 o  129.143   5.2875  117.421   9.0611  ?   100.379   12.991  133.567   12.645  119.493   8.1053  138.793   6.7924 -19.30004 10.57507     ? 
1 1 1    6   26   36 o   80.384   9.3067   50.858   9.4140  ?    60.184   12.671   39.369   14.064   91.119   10.368   69.649   15.459 21.47004 18.61341     ? 
1 1 1    6   26   37 o   19.651   6.4122  -3.8853   4.0074  ?   -6.7450   5.9955  -1.5761   5.3877   18.448   8.7874   20.854   9.3406 -2.406050 12.82438     ? 
1 1 1    6   26   38 o   60.625   7.6287   28.406   5.9302  ?    20.563   8.3343   36.450   8.4399   50.480   12.399   70.770   8.8912 -20.29044 15.25749     ? 
1 1 1    6   26   39 o   31.684   8.6457   6.5742   5.2544  ?    8.0425   7.0404   4.7281   7.8945   33.223   12.135   30.146   12.318 3.077082 17.29130     ? 
1 1 1    6   26   40 o   51.527   9.0393   22.588   6.1809  ?    20.693   9.7252   23.873   8.0057   48.474   14.106   54.580   11.307 -6.105442 18.07859     ? 
1 1 1    6   26   41 o   31.072   9.1874   4.6780   5.8992  ?    9.2220   10.907   2.7992   7.0136   35.409   14.475   26.736   11.319 8.673317 18.37481     ? 
1 1 1    6   26   42 o   23.233   7.6380  -2.9667   5.4490  ?   -4.2260   6.7701  -0.6502   9.1819   20.535   9.6468   25.932   11.845 -5.396957 15.27607     ? 
1 1 1    6   27    0 o  152.775   6.7975  160.387   13.701  ?   173.180   18.865  146.106   19.933  159.539   8.8787  146.012   10.295 -0.000000 0.000000     ? 
1 1 1    6   27    1 o  143.904   4.7121  139.730   9.0945  ?   141.821   12.858  137.636   12.865  144.988   6.6115  142.820   6.7160 2.168701 9.424266     ? 
1 1 1    6   27    2 o  198.453   4.6794  265.723   12.455  ?   268.053   17.603  263.387   17.626  199.331   6.5841  197.576   6.6510 1.754318 9.358779     ? 
1 1 1    6   27    3 o  272.882   4.8227  502.641   17.648  ?   516.450   25.031  488.993   24.886  276.628   6.7462  269.137   6.8937 7.491394 9.645475     ? 
1 1 1    6   27    4 o  273.505   4.8356  505.055   17.733  ?   487.964   25.007  522.344   25.151  268.824   6.9353  278.185   6.7405 -9.361176 9.671259     ? 
1 1 1    6   27    5 o  185.513   5.0093  230.252   12.333  ?   218.098   16.133  247.339   19.129  179.752   6.6916  191.274   7.4561 -11.52213 10.01854     ? 
1 1 1    6   27    6 o  289.938   5.2813  570.364   20.276  ?   581.230   26.774  555.753   31.047  293.389   6.8037  286.487   8.0795 6.901825 10.56263     ? 
1 1 1    6   27    7 o  288.195   5.6477  564.836   18.948  ?   567.347   21.941  557.472   37.578  290.155   5.6378  286.236   9.7879 3.919434 11.29546     ? 
1 1 1    6   27    8 o  216.095   5.5360  314.880   14.554  ?   313.109   17.251  319.252   27.107  215.474   5.9689  216.715   9.3253 -1.240799 11.07202     ? 
1 1 1    6   27    9 o  153.475   5.5015  158.054   10.329  ?   156.006   12.268  163.040   19.139  152.079   6.0144  154.871   9.2137 -2.792038 11.00297     ? 
1 1 1    6   27   10 f  125.134   5.7279  107.875   8.6660  ?   110.271   10.305  102.086   16.015  127.848   6.0094  122.421   9.7531 5.427147 11.45582     ? 
1 1 1    6   27   11 o  133.545   5.0413  122.768   8.6225  ?   128.383   10.849  113.137   14.208  137.951   5.8630  129.139   8.2027 8.812775 10.08261     ? 
1 1 1    6   27   12 o   68.210   6.7421   34.301   5.5795  ?    41.756   7.2907   23.763   8.6680   78.565   6.9186   57.856   11.574 20.70866 13.48425     ? 
1 1 1    6   27   13 o  102.227   5.8256   69.501   7.6858  ?    76.481   13.004   65.754   9.5281  105.931   9.1521   98.522   7.2103 7.409630 11.65115     ? 
1 1 1    6   27   14 o   74.199   7.0856   38.102   6.9678  ?    33.568   10.237   42.016   9.5105   69.900   10.919   78.499   9.0327 -8.599236 14.17111     ? 
1 1 1    6   27   15 o  104.075   6.3838   74.048   8.2876  ?    74.310   10.042   73.489   14.677  104.695   7.1508  103.454   10.577 1.240128 12.76751     ? 
1 1 1    6   27   16 o  164.249   8.4454  200.210   13.892  ?   208.225   15.424  165.773   31.972  175.366   6.5574  153.132   15.566 22.23323 16.89073     ? 
1 1 1    6   27   17 o  105.901   6.1814   78.755   8.2945  ?    84.074   10.390   69.412   13.772  111.320   6.9588  100.482   10.218 10.83743 12.36289     ? 
1 1 1    6   27   18 o   58.659   7.1448   24.169   5.4397  ?    28.454   7.7411   19.989   7.6455   64.482   8.9504   52.836   11.139 11.64603 14.28953     ? 
1 1 1    6   27   19 o  128.895   4.8528  112.785   8.3898  ?   112.248   11.864  113.322   11.866  128.584   6.8787  129.205   6.8472 -0.6210785 9.705690     ? 
1 1 1    6   27   20 o   71.649   6.1663   35.205   5.8512  ?    34.699   8.9769   35.578   7.7152   71.081   9.4157   72.217   7.9650 -1.136246 12.33270     ? 
1 1 1    6   27   21 o  121.664   5.9929  102.259   9.2501  ?    98.759   15.735  104.108   11.435  119.622   9.8067  123.707   6.8913 -4.085762 11.98590     ? 
1 1 1    6   27   22 o  226.114   5.2330  348.808   15.666  ?   348.288   24.147  349.186   20.586  225.660   7.9780  226.567   6.7742 -0.9065247 10.46600     ? 
1 1 1    6   27   23 o  143.722   4.8538  140.449   9.3544  ?   144.868   13.312  136.138   13.148  145.973   6.7989  141.470   6.9290 4.503769 9.707524     ? 
1 1 1    6   27   24 o  163.716   4.7963  182.429   10.532  ?   183.743   14.935  181.130   14.854  164.305   6.7770  163.128   6.7890 1.176773 9.592607     ? 
1 1 1    6   27   25 o  130.201   4.9534  115.801   8.6504  ?   115.727   12.266  115.874   12.202  130.152   7.0261  130.249   6.9842 -0.9701538E-01 9.906822     ? 
1 1 1    6   27   26 o   63.425   7.8552   28.073   6.1803  ?    31.241   10.776   26.519   7.5445   65.057   12.805   61.792   9.1027 3.264919 15.71045     ? 
1 1 1    6   27   27 o   87.201   6.3421   52.231   7.3661  ?    61.645   11.028   44.647   9.8978   94.300   8.7188   80.101   9.2124 14.19883 12.68413     ? 
1 1 1    6   27   28 o   78.522   8.2341   46.005   8.0418  ?    38.039   12.670   51.378   10.407   71.191   13.767   85.853   9.0370 -14.66239 16.46813     ? 
1 1 1    6   27   29 o   23.953   7.0650   0.4046   4.1144  ?    4.2142   4.9312  -8.3237   7.4641   27.133   10.112   20.773   9.8690 6.360174 14.12991     ? 
1 1 1    6   27   30 o   36.446   8.5953   8.8845   4.8184  ?    6.9272   6.0634   12.239   7.9374   32.250   11.323   40.641   12.935 -8.391293 17.19067     ? 
1 1 1    6   27   31 o  137.808   5.0729  131.151   9.3756  ?   128.722   13.259  133.580   13.259  136.494   7.2421  139.122   7.1057 -2.627716 10.14589     ? 
1 1 1    6   27   32 o   75.818   6.5235   41.398   6.4718  ?    36.063   9.8621   45.433   8.5769   70.934   10.366   80.703   7.9235 -9.768806 13.04702     ? 
1 1 1    6   27   33 o  170.219   5.3285  201.593   12.066  ?   208.520   18.390  196.356   15.989  172.391   7.9532  168.048   7.0935 4.342606 10.65701     ? 
1 1 1    6   27   34 o   57.017   10.540   26.484   8.2501  ?    21.742   11.842   30.956   11.500   51.516   15.710   62.518   14.056 -11.00249 21.08046     ? 
1 1 1    6   27   35 o   46.340   7.4211   16.263   5.2284  ?    4.0701   7.4207   28.282   7.3677   29.680   12.011   63.000   8.7190 -33.31964 14.84229     ? 
1 1 1    6   27   36 o   35.513   8.2247   9.2508   4.9014  ?    3.8027   7.0519   14.343   6.8174   28.495   11.643   42.532   11.620 -14.03672 16.44942     ? 
1 1 1    6   27   37 o   48.641   8.4556   18.985   5.4905  ?    17.322   7.8168   20.605   7.7136   46.233   12.365   51.050   11.537 -4.817177 16.91117     ? 
1 1 1    6   27   38 o   64.618   8.5553   33.657   7.2073  ?    27.471   10.026   40.272   10.368   56.920   13.361   72.315   10.689 -15.39455 17.11069     ? 
1 1 1    6   27   39 o   25.923   7.4067  -0.5599   4.7206  ?   -9.2925   6.5256   9.0269   6.8373   17.838   8.6633   34.008   12.016 -16.16981 14.81338     ? 
1 1 1    6   27   40 o   39.543   10.393   14.754   6.9608  ?    11.143   16.323   15.556   7.6956   37.256   16.498   41.829   12.644 -4.572990 20.78620     ? 
1 1 1    6   28    0 o  303.922   6.9977  626.886   28.445  ?   621.998   40.727  631.542   39.747  302.703   10.056  305.140   9.7338 0.000000 0.000000     ? 
1 1 1    6   28    1 o   84.109   5.4566   48.070   6.1136  ?    49.117   8.2329   46.783   9.1280   85.189   7.2052   83.029   8.1964 2.160156 10.91315     ? 
1 1 1    6   28    2 o   28.421   7.1434   4.6050   3.4956  ?    6.4565   4.9349   2.7405   4.9523   31.288   10.221   25.554   9.9821 5.733770 14.28670     ? 
1 1 1    6   28    3 o   31.881   6.5476   5.4479   3.8637  ?    13.393   5.2320  -4.0817   5.7299   43.555   9.2421   20.208   9.2772 23.34677 13.09511     ? 
1 1 1    6   28    4 o  195.245   5.0538  257.656   13.102  ?   260.888   20.048  255.246   17.311  196.189   7.6185  194.302   6.6422 1.886551 10.10750     ? 
1 1 1    6   28    5 o  101.975   5.7828   70.596   7.8933  ?    64.627   11.023   76.877   11.308   97.514   8.4275  106.437   7.9210 -8.922638 11.56569     ? 
1 1 1    6   28    6 o   53.392   6.7339   19.720   4.6296  ?    19.480   6.0003   20.073   7.2774   53.534   8.3564   53.251   10.562 0.2834473 13.46781     ? 
1 1 1    6   28    7 o   64.251   7.1389   28.905   5.9307  ?    33.480   8.3164   24.171   8.4599   70.112   8.8434   58.390   11.209 11.72226 14.27789     ? 
1 1 1    6   28    8 o  251.402   5.5963  434.640   16.327  ?   440.198   18.922  418.443   32.303  255.403   5.5236  247.400   9.7347 8.002136 11.19259     ? 
1 1 1    6   28    9 o  219.376   5.5497  332.343   14.098  ?   337.957   16.339  315.987   27.890  223.788   5.4432  214.964   9.6730 8.824600 11.09934     ? 
1 1 1    6   28   10 o  119.967   5.3876  100.469   8.3750  ?   111.549   10.937   84.763   13.022  128.415   6.3499  111.520   8.7054 16.89425 10.77522     ? 
1 1 1    6   28   11 o  233.449   5.9081  372.825   17.262  ?   375.921   20.999  366.374   30.312  235.605   6.6450  231.293   9.7706 4.311447 11.81616     ? 
1 1 1    6   28   12 o   79.756   6.9812   43.876   7.1144  ?    44.487   8.8534   42.764   11.953   80.823   8.1668   78.690   11.325 2.132721 13.96235     ? 
1 1 1    6   28   13 o   84.448   6.1907   48.669   7.0073  ?    51.177   10.098   46.340   9.7319   86.554   8.6981   82.342   8.8115 4.211349 12.38142     ? 
1 1 1    6   28   14 o  180.906   5.1088  222.341   12.279  ?   221.890   16.283  222.934   18.697  180.857   6.7123  180.955   7.7034 -0.9844971E-01 10.21753     ? 
1 1 1    6   28   15 o  213.566   5.8079  307.879   15.728  ?   301.082   19.231  321.609   27.333  210.620   6.8075  216.511   9.4119 -5.891830 11.61573     ? 
1 1 1    6   28   16 f   43.434   7.1651   12.748   4.3784  ?    20.324   6.5722   6.7025   5.8710   54.468   8.9958   32.400   11.155 22.06850 14.33026     ? 
1 1 1    6   28   17 f  171.507   4.7923  199.944   11.018  ?   193.528   15.642  206.262   15.523  168.731   6.9115  174.284   6.6404 -5.552795 9.584585     ? 
1 1 1    6   28   18 o   60.370   6.4446   25.024   5.1609  ?    25.400   7.9283   24.748   6.7986   60.654   9.7452   60.086   8.4357 0.5682106 12.88917     ? 
1 1 1    6   28   19 o  166.324   5.2760  191.964   11.512  ?   169.522   17.574  208.831   15.236  157.316   8.3288  175.331   6.4788 -18.01556 10.55193     ? 
1 1 1    6   28   20 o  120.610   6.2061   98.120   9.3354  ?   104.397   16.812   95.323   11.225  122.877   10.201  118.342   7.0716 4.534378 12.41212     ? 
1 1 1    6   28   21 o  136.850   5.3774  128.571   9.6893  ?   124.349   15.078  131.541   12.646  134.671   8.3471  139.029   6.7816 -4.357010 10.75473     ? 
1 1 1    6   28   22 o  163.480   4.7927  182.307   10.506  ?   177.477   14.870  187.120   14.846  161.279   6.8740  165.681   6.6804 -4.402206 9.585395     ? 
1 1 1    6   28   23 o   37.281   7.4396   10.028   3.8824  ?    9.7373   5.4676   10.324   5.5138   36.776   10.541   37.786   10.501 -1.009972 14.87912     ? 
1 1 1    6   28   24 o   74.578   5.6544   38.435   5.6425  ?    40.870   7.9110   35.913   8.0503   77.074   7.6524   72.082   8.3264 4.991829 11.30881     ? 
1 1 1    6   28   25 o   35.888   7.4685   9.1354   3.9413  ?    6.3263   5.5373   12.020   5.6112   31.171   10.828   40.605   10.290 -9.433876 14.93705     ? 
1 1 1    6   28   26 o   76.686   6.7385   39.690   6.6869  ?    47.448   11.378   35.598   8.2647   81.874   10.361   71.497   8.6181 10.37626 13.47694     ? 
1 1 1    6   28   27 o   43.222   8.0056   14.139   4.8782  ?    9.1135   7.1114   18.605   6.7042   36.087   12.280   50.357   10.274 -14.27034 16.01116     ? 
1 1 1    6   28   28 o   27.997   8.0001   3.3338   4.4131  ?    4.1874   5.2280   1.2177   8.2312   27.437   10.373   28.557   12.182 -1.120169 16.00011     ? 
1 1 1    6   28   29 o   30.409   7.9783   5.5652   4.3498  ?    6.9187   5.4982   3.3007   7.1118   31.840   10.798   28.979   11.748 2.860292 15.95658     ? 
1 1 1    6   28   30 o   31.880   7.8012   6.3039   4.3350  ?    2.1472   6.1182   10.495   6.1432   26.131   10.780   37.629   11.280 -11.49758 15.60248     ? 
1 1 1    6   28   31 o   58.883   8.5980   27.339   6.4394  ?    21.759   10.495   30.708   8.1547   52.130   14.488   65.636   9.2628 -13.50596 17.19605     ? 
1 1 1    6   28   32 o   57.431   12.996   29.030   11.421  ?    31.845   14.864   24.973   17.847   61.116   17.333   53.746   19.368 7.369991 25.99128     ? 
1 1 1    6   28   33 o   30.881   7.3048   4.1320   4.5001  ?    13.130   6.3021  -5.2287   6.4280   41.469   11.107   20.293   9.4905 21.17599 14.60967     ? 
1 1 1    6   28   34 o   98.983   5.6132   70.013   7.4464  ?    73.245   10.551   66.806   10.510  101.396   7.7583   96.571   8.1143 4.824684 11.22644     ? 
1 1 1    6   28   35 o   20.216   6.5261  -3.4551   4.0596  ?   -7.0582   5.7624   0.0951   5.7200   17.637   8.4586   22.796   9.9405 -5.159012 13.05229     ? 
1 1 1    6   28   36 o  115.024   5.8836   98.001   8.7597  ?    70.633   12.375  125.482   12.401   97.258   9.4865  132.790   6.9625 -35.53191 11.76730     ? 
1 1 1    6   28   37 o   88.587   6.6985   58.551   7.8935  ?    56.872   10.466   60.765   12.021   87.665   8.9011   89.509   10.012 -1.844345 13.39691     ? 
1 1 1    6   28   38 o   44.272   7.6570   15.470   5.6960  ?    2.0237   7.9979   29.311   8.1140   26.941   11.751   61.603   9.8200 -34.66216 15.31402     ? 
1 1 1    6   29    0 o  183.436   8.2485  221.678   18.661  ?   205.992   22.219  259.236   34.380  173.567   9.6113  193.304   13.408 -0.000000 0.000000     ? 
1 1 1    6   29    1 o  103.359   5.6724   72.775   7.8525  ?    77.100   11.092   68.430   11.118  106.488   7.7660  100.231   8.2699 6.257149 11.34474     ? 
1 1 1    6   29    2 o  133.984   6.0138  121.403   10.704  ?   129.384   16.511  115.615   14.059  137.636   8.9435  130.332   8.0424 7.303955 12.02767     ? 
1 1 1    6   29    3 o   33.055   8.6382   6.1456   4.9889  ?    6.6932   6.3180   5.2388   8.1308   32.896   11.558   33.214   12.841 -0.3173218 17.27647     ? 
1 1 1    6   29    4 o  111.264   6.2396   84.524   9.2960  ?    78.062   12.991   91.304   13.308  106.852   9.0642  115.676   8.5772 -8.823769 12.47913     ? 
1 1 1    6   29    5 o  169.371   5.4906  179.957   11.944  ?   143.514   14.562  254.868   20.879  145.307   7.4718  193.434   8.0472 -48.12755 10.98111     ? 
1 1 1    6   29    6 o  148.926   5.5967  148.037   10.120  ?   144.086   11.924  158.214   19.137  145.907   6.0930  151.945   9.3897 -6.037735 11.19337     ? 
1 1 1    6   29    7 o  200.564   6.1830  277.572   16.157  ?   286.826   20.750  263.320   25.752  205.339   7.5339  195.788   9.8062 9.551331 12.36609     ? 
1 1 1    6   29    8 o  143.175   5.8989  140.195   10.573  ?   140.684   12.852  139.172   18.600  144.020   6.6529  142.331   9.7431 1.688522 11.79789     ? 
1 1 1    6   29    9 o  227.846   7.6520  362.144   18.569  ?   364.534   20.784  352.685   41.342  231.804   6.6847  223.889   13.767 7.915329 15.30401     ? 
1 1 1    6   29   10 o  205.417   7.1168  282.852   13.927  ?   279.672   15.066  301.517   36.499  203.403   5.5224  207.432   13.119 -4.028687 14.23351     ? 
1 1 1    6   29   11 o  128.533   5.9809  110.356   9.6973  ?   105.653   11.743  120.437   17.194  124.699   7.0210  132.367   9.6845 -7.667450 11.96176     ? 
1 1 1    6   29   12 o  210.410   6.2612  301.396   17.295  ?   313.039   27.646  293.909   22.169  213.298   9.6632  207.521   7.9644 5.776474 12.52240     ? 
1 1 1    6   29   13 o  246.498   5.6569  415.370   18.700  ?   407.999   26.518  422.661   26.374  244.268   8.0937  248.728   7.9054 -4.460342 11.31387     ? 
1 1 1    6   29   14 o  112.214   7.1769   87.526   10.725  ?    83.662   15.926   90.732   14.507  109.698   10.824  114.730   9.4273 -5.031815 14.35372     ? 
1 1 1    6   29   15 o  163.896   6.0058  187.665   12.305  ?   173.927   21.287  194.560   15.080  158.613   10.006  169.178   6.6456 -10.56525 12.01159     ? 
1 1 1    6   29   16 o   97.997   5.5709   66.291   7.1905  ?    61.403   11.027   69.906   9.4841   94.629   8.6881  101.366   6.9756 -6.736412 11.14189     ? 
1 1 1    6   29   17 o  145.019   11.657  152.820   22.673  ?   154.563   32.318  151.132   31.816  145.806   16.525  144.232   16.446 1.573944 23.31411     ? 
1 1 1    6   29   18 o  145.749   5.2571  144.899   10.152  ?   146.902   15.665  143.449   13.329  146.411   7.9771  145.088   6.8494 1.322876 10.51418     ? 
1 1 1    6   29   19 o  155.976   4.8237  166.084   10.091  ?   164.202   14.321  167.939   14.220  155.074   6.8852  156.879   6.7578 -1.805496 9.647456     ? 
1 1 1    6   29   20 o  202.758   4.7930  281.049   13.033  ?   287.859   18.520  274.368   18.344  205.219   6.7282  200.296   6.8281 4.923004 9.586023     ? 
1 1 1    6   29   21 o   70.019   6.0258   34.206   5.5837  ?    31.968   8.4409   35.947   7.4456   67.761   9.2872   72.276   7.6803 -4.515022 12.05152     ? 
1 1 1    6   29   22 o   45.016   7.2766   14.763   4.2980  ?    14.391   6.1213   15.126   6.0361   44.407   10.451   45.625   10.128 -1.217598 14.55314     ? 
1 1 1    6   29   23 o   52.443   7.0102   19.822   4.7957  ?    23.321   6.7619   16.281   6.8026   57.881   8.7098   47.004   10.987 10.87645 14.02048     ? 
1 1 1    6   29   24 o  215.495   4.8877  319.840   14.127  ?   319.852   19.974  319.828   19.985  215.500   6.9102  215.489   6.9143 0.1144409E-01 9.775391     ? 
1 1 1    6   29   25 o  106.655   5.8946   80.933   8.1767  ?    72.218   12.804   86.934   10.625  101.114   9.4409  112.196   7.0607 -11.08157 11.78916     ? 
1 1 1    6   29   26 o   69.128   9.9263   40.822   7.4843  ?    27.829   15.786   44.588   8.5003   58.164   18.208   80.092   7.9126 -21.92797 19.85258     ? 
1 1 1    6   29   27 o   43.040   8.6055   11.618   5.1324  ?    6.8317   6.1947   22.095   9.1654   32.232   11.432   53.849   12.866 -21.61704 17.21103     ? 
1 1 1    6   29   28 o   91.846   9.2605   64.238   8.7677  ?    64.774   9.8760   62.247   19.048   96.354   7.6417   87.338   16.871 9.015305 18.52092     ? 
1 1 1    6   29   29 o   67.601   6.8377   32.343   6.1384  ?    29.927   8.0300   35.739   9.5212   64.792   9.2399   70.409   10.082 -5.617111 13.67548     ? 
1 1 1    6   29   30 o   34.627   9.4494   7.0564   6.2396  ?    5.0121   8.4939   9.4527   9.1962   32.013   12.887   37.241   13.823 -5.228249 18.89877     ? 
1 1 1    6   29   31 o   65.838   6.8620   31.895   5.8365  ?    26.851   8.3336   36.750   8.1767   59.769   10.792   71.908   8.4777 -12.13913 13.72395     ? 
1 1 1    6   29   32 o   81.765   5.9404   48.191   6.4937  ?    43.740   9.1369   52.734   9.2308   77.695   8.7675   85.836   8.0177 -8.140327 11.88078     ? 
1 1 1    6   29   33 o   62.315   7.1008   29.236   5.7625  ?    32.437   8.1206   25.990   8.1786   66.639   9.0852   57.991   10.915 8.648823 14.20154     ? 
1 1 1    6   29   34 o   59.917   7.8324   27.770   6.1366  ?    32.764   9.1488   23.686   8.2739   65.600   10.398   54.235   11.716 11.36510 15.66473     ? 
1 1 1    6   29   35 o   51.435   8.2664   21.541   5.5892  ?    24.123   7.8876   18.938   7.9211   55.102   11.057   47.769   12.291 7.332947 16.53271     ? 
1 1 1    6   29   36 o   64.718   7.8680   33.496   6.5481  ?    33.540   8.5586   33.434   10.169   66.287   9.6262   63.150   12.448 3.136448 15.73602     ? 
1 1 1    6   29   37 o   36.132   6.8864   3.7345   4.9818  ?  -10.5208   6.4018   25.622   7.9324   16.755   8.2309   55.509   11.043 -38.75411 13.77273     ? 
1 1 1    6   30    0 o  295.930   7.0151  596.888   27.764  ?   609.742   39.929  584.857   38.631  298.992   9.9817  292.867   9.8595 0.000000 0.000000     ? 
1 1 1    6   30    1 o  173.780   4.7634  205.078   11.103  ?   204.822   15.761  205.330   15.643  173.663   6.7663  173.897   6.7066 -0.2346802 9.526875     ? 
1 1 1    6   30    2 o  149.216   5.4081  151.778   10.821  ?   147.865   15.294  155.700   15.313  147.260   7.7431  151.172   7.5520 -3.911774 10.81613     ? 
1 1 1    6   30    3 o  163.175   5.0750  179.746   11.038  ?   193.519   16.774  169.225   14.660  168.566   7.4187  157.785   6.9271 10.78084 10.15000     ? 
1 1 1    6   30    4 o  159.374   7.7304  177.556   13.036  ?   173.776   29.281  178.490   14.558  156.650   13.936  162.097   6.6960 -5.446243 15.46089     ? 
1 1 1    6   30    5 o  118.816   8.0537   98.790   10.037  ?    97.422   22.822   99.118   11.175  116.910   14.554  120.721   6.9017 -3.810791 16.10747     ? 
1 1 1    6   30    6 o  105.829   6.9147   80.203   9.3859  ?    64.398   14.642   91.228   12.229   96.119   11.357  115.539   7.8911 -19.42054 13.82930     ? 
1 1 1    6   30    7 o  122.490   5.0847  101.682   8.0966  ?    99.991   10.222  104.529   13.263  121.362   6.2798  123.619   7.9989 -2.257195 10.16949     ? 
1 1 1    6   30    8 o  138.710   4.9252  128.655   8.9227  ?   121.284   11.257  141.115   14.635  133.655   6.2793  143.765   7.5895 -10.10956 9.850388     ? 
1 1 1    6   30    9 o   49.864   8.0220   17.165   5.0633  ?    15.045   6.2565   21.189   8.6197   45.738   10.430   53.990   12.191 -8.252132 16.04394     ? 
1 1 1    6   30   10 o  200.270   5.8954  275.466   14.961  ?   277.318   18.414  271.871   25.661  201.951   6.7978  198.590   9.6339 3.360641 11.79071     ? 
1 1 1    6   30   11 o  171.043   5.5638  200.116   12.739  ?   213.646   17.965  186.432   18.066  176.983   7.5676  165.103   8.1580 11.88013 11.12751     ? 
1 1 1    6   30   12 o  355.127   5.9848  864.307   28.507  ?   869.495   40.272  859.097   40.357  356.227   8.4285  354.028   8.4989 2.199493 11.96953     ? 
1 1 1    6   30   13 o   49.070   9.3262   17.506   6.0333  ?    17.448   7.3753   17.624   10.490   49.048   11.423   49.091   14.745 -0.4314804E-01 18.65248     ? 
1 1 1    6   30   14 o   69.906   6.6993   33.840   6.2526  ?    33.985   8.4623   33.666   9.2790   70.179   8.9900   69.633   9.9349 0.5457458 13.39854     ? 
1 1 1    6   30   15 o  105.294   5.6561   76.489   7.8262  ?    74.677   12.279   77.729   10.156  103.970   8.8050  106.619   7.1021 -2.649033 11.31229     ? 
1 1 1    6   30   16 f   66.875   5.9451   31.368   5.2065  ?    23.932   7.3995   38.658   7.3273   58.657   9.4050   75.093   7.2748 -16.43569 11.89015     ? 
1 1 1    6   30   17 o  212.049   4.8123  307.799   13.681  ?   297.990   19.374  317.556   19.323  208.604   6.9243  215.495   6.6850 -6.890839 9.624691     ? 
1 1 1    6   30   18 o   21.942   6.6622  -0.0237   3.5238  ?   -0.2216   4.9589   0.1781   5.0083   21.675   9.3540   22.210   9.4891 -0.5354424 13.32440     ? 
1 1 1    6   30   19 o   76.219   5.6572   40.324   5.7226  ?    47.197   8.1342   33.589   8.0524   82.863   7.3186   69.574   8.6288 13.28877 11.31449     ? 
1 1 1    6   30   20 o  146.318   4.9223  147.236   9.6424  ?   136.085   13.542  158.702   13.732  140.581   7.1820  152.055   6.7331 -11.47346 9.844592     ? 
1 1 1    6   30   21 o   68.942   6.0134   33.202   5.5587  ?    34.008   7.8356   32.384   7.8871   69.829   8.3659   68.054   8.6405 1.774925 12.02687     ? 
1 1 1    6   30   22 f   48.112   7.6287   17.180   4.8074  ?    18.804   6.8228   15.578   6.7747   50.544   10.411   45.681   11.154 4.862789 15.25742     ? 
1 1 1    6   30   23 o  128.766   5.0963  114.611   8.7982  ?   118.329   12.443  110.894   12.442  130.918   7.0861  126.613   7.3264 4.304871 10.19255     ? 
1 1 1    6   30   24 f   60.766   7.4894   26.137   5.8563  ?    29.740   9.4296   23.874   7.4720   63.406   11.511   58.126   9.5839 5.280151 14.97882     ? 
1 1 1    6   30   25 o  170.183   6.1063  201.786   13.063  ?   209.532   22.984  198.089   15.877  171.206   10.009  169.160   6.9975 2.045441 12.21253     ? 
1 1 1    6   30   26 o   73.841   7.1522   39.079   7.0085  ?    40.775   10.801   37.846   9.2110   74.884   10.753   72.799   9.4332 2.084938 14.30436     ? 
1 1 1    6   30   27 o  159.416   5.6150  179.831   11.742  ?   186.008   15.285  170.936   18.340  163.608   6.9654  155.224   8.8090 8.383759 11.23009     ? 
1 1 1    6   30   28 o  109.270   5.7578   84.032   8.3473  ?    83.454   11.021   84.811   12.785  109.215   7.5231  109.325   8.7185 -0.1099319 11.51561     ? 
1 1 1    6   30   29 o   74.720   6.7575   40.538   6.7706  ?    41.458   9.5591   39.611   9.5911   75.652   9.4204   73.789   9.6907 1.863541 13.51491     ? 
1 1 1    6   30   30 f   90.353   5.6407   58.425   6.8250  ?    54.097   9.5036   63.034   9.8076   86.763   8.1663   93.944   7.7834 -7.180618 11.28145     ? 
1 1 1    6   30   31 o   70.880   6.8236   36.829   6.4566  ?    32.513   8.7323   42.034   9.5899   66.210   9.8329   75.550   9.4637 -9.339401 13.64721     ? 
1 1 1    6   30   32 o   29.578   7.2406   4.1762   4.2605  ?   -3.5559   5.9574   12.271   6.0956   20.053   9.2964   39.103   11.103 -19.04944 14.48127     ? 
1 1 1    6   30   33 o   50.168   8.0925   20.564   5.3872  ?    15.731   7.6875   25.228   7.5516   43.344   12.521   56.992   10.256 -13.64800 16.18494     ? 
1 1 1    6   30   34 o   35.090   8.4915   9.9410   4.9299  ?    12.912   7.0046   7.0245   6.9397   39.074   12.111   31.106   11.905 7.968584 16.98301     ? 
1 1 1    6   30   35 o   84.892   6.9890   57.348   7.6957  ?    59.893   9.9423   53.545   12.155   89.120   8.3174   80.665   11.234 8.454216 13.97793     ? 
1 1 1    6   31    0 o  171.607   8.4526  205.810   17.824  ?   208.044   21.631  201.085   31.457  174.251   9.3160  168.963   14.107 -0.000000 0.000000     ? 
1 1 1    6   31    1 o  228.008   5.4767  355.177   16.734  ?   373.948   23.754  336.682   23.579  234.085   7.5655  221.932   7.9210 12.15402 10.95347     ? 
1 1 1    6   31    2 o  109.579   5.3618   82.403   7.7973  ?    85.434   10.422   78.548   11.752  112.037   6.9349  107.120   8.1792 4.916748 10.72350     ? 
1 1 1    6   31    3 f  165.984   7.5837  191.210   13.525  ?   191.111   15.158  191.594   29.950  167.622   6.7420  164.345   13.587 3.276855 15.16740     ? 
1 1 1    6   31    4 o  108.620   7.7112   79.344   9.1500  ?    77.366   10.254   87.074   20.271  106.535   7.1759  110.705   13.651 -4.169609 15.42247     ? 
1 1 1    6   31    5 o  151.479   7.7851  158.238   13.634  ?   156.505   15.702  163.548   27.488  151.281   7.7382  151.676   13.511 -0.3957977 15.57022     ? 
1 1 1    6   31    6 o   47.901   9.9780   14.608   5.9582  ?    12.559   6.7464   21.870   12.702   41.680   11.628   54.122   16.219 -12.44212 19.95607     ? 
1 1 1    6   31    7 o  114.025   10.086  110.383   10.701  ?   121.343   12.048   69.404   23.295  133.439   6.7313   94.612   19.017 38.82725 20.17284     ? 
1 1 1    6   31    8 o  161.862   5.6275  179.052   11.118  ?   177.930   13.218  181.766   20.558  161.770   6.0918  161.954   9.4639 -0.1830750 11.25504     ? 
1 1 1    6   31    9 o  176.407   5.8762  214.267   13.169  ?   214.154   16.226  214.485   22.540  177.090   6.8310  175.724   9.5633 1.366516 11.75240     ? 
1 1 1    6   31   10 f  141.423   5.9616  138.801   10.718  ?   140.546   13.264  135.516   18.194  143.373   6.8973  139.472   9.7258 3.901047 11.92330     ? 
1 1 1    6   31   11 f   99.111   5.7776   64.093   6.9278  ?    59.639   8.0763   76.497   13.478   93.472   6.4418  104.750   9.5930 -11.27866 11.55524     ? 
1 1 1    6   31   12 f   70.196   7.6941   34.719   6.1733  ?    34.173   7.1795   36.271   12.092   70.494   7.5931   69.898   13.384 0.5956116 15.38827     ? 
1 1 1    6   31   13 o  123.287   5.4383  105.041   8.8600  ?   107.379   11.660  101.848   13.629  125.208   6.9428  121.367   8.3725 3.841240 10.87662     ? 
1 1 1    6   31   14 o   50.462   7.5630   18.571   4.8505  ?    19.327   6.0438   17.204   8.1307   52.824   8.5300   48.100   12.491 4.724281 15.12593     ? 
1 1 1    6   31   15 o  113.054   5.0282   87.793   7.6222  ?    87.254   10.897   88.309   10.665  112.677   7.2105  113.431   7.0099 -0.7541885 10.05633     ? 
1 1 1    6   31   16 f  101.378   5.1824   70.839   7.0459  ?    72.450   10.045   69.278   9.8860  102.522   7.3046  100.234   7.3533 2.287834 10.36477     ? 
1 1 1    6   31   17 o   62.947   6.4769   28.363   5.2561  ?    23.109   7.4342   33.614   7.4322   56.334   10.215   69.561   7.9657 -13.22757 12.95371     ? 
1 1 1    6   31   18 o   57.568   6.7477   23.798   5.0675  ?    21.359   7.2014   26.190   7.1321   53.999   10.319   61.137   8.6974 -7.138073 13.49542     ? 
1 1 1    6   31   19 o  108.038   5.1466   80.738   7.4565  ?    83.002   10.620   78.538   10.472  109.554   7.2271  106.521   7.3294 3.032776 10.29321     ? 
1 1 1    6   31   20 f   98.409   6.0059   67.707   7.9201  ?    65.657   11.320   69.673   11.085   96.844   8.7146   99.973   8.2667 -3.128464 12.01175     ? 
1 1 1    6   31   21 o  174.342   4.9347  209.756   11.536  ?   203.973   16.289  215.577   16.341  171.869   7.0658  176.815   6.8904 -4.946121 9.869302     ? 
1 1 1    6   31   22 o  185.028   4.9421  237.108   12.263  ?   231.717   17.345  242.495   17.339  182.855   7.0718  187.201   6.9056 -4.345078 9.884206     ? 
1 1 1    6   31   23 o  233.643   4.9740  379.358   15.573  ?   359.490   21.932  399.565   22.118  227.284   7.1941  240.001   6.8708 -12.71681 9.948025     ? 
1 1 1    6   31   24 o   30.896   7.6312   5.5112   4.8091  ?   -8.0204   8.7983   11.276   5.7428   23.060   10.884   38.731   10.700 -15.67116 15.26248     ? 
1 1 1    6   31   25 o  116.413   5.9045   96.219   9.1448  ?    83.819   13.045  108.202   12.824  108.554   8.9592  124.273   7.6932 -15.71895 11.80900     ? 
1 1 1    6   31   26 o   75.567   7.9978   42.859   7.8520  ?    48.778   11.136   37.005   11.073   81.836   10.145   69.299   12.367 12.53616 15.99564     ? 
1 1 1    6   31   27 o  123.287   7.6499  114.646   12.471  ?   118.247   16.552  109.919   18.966  126.792   9.7330  119.782   11.805 7.009735 15.29971     ? 
1 1 1    6   31   28 o   42.975   8.8678   15.133   5.4914  ?    12.629   8.3179   17.067   7.3112   39.652   13.282   46.298   11.753 -6.646450 17.73555     ? 
1 1 1    6   31   29 o   50.334   7.7672   19.491   5.2592  ?    26.601   7.7760   13.496   7.1399   59.832   9.6893   40.836   12.142 18.99661 15.53441     ? 
1 1 1    6   31   30 o  103.157   6.1059   78.814   8.3614  ?    73.653   12.437   83.071   11.295   99.275   9.3399  107.039   7.8672 -7.763260 12.21179     ? 
1 1 1    6   31   31 o   72.764   6.7144   39.376   6.5227  ?    43.840   9.8080   35.836   8.7341   76.363   9.5758   69.165   9.4147 7.197433 13.42876     ? 
1 1 1    6   31   32 f   88.825   6.8241   60.873   8.1029  ?    58.034   11.710   63.481   11.224   86.261   10.121   91.388   9.1566 -5.126938 13.64819     ? 
1 1 1    6   32    0 o   45.544   11.431   19.913   6.6636  ?    23.014   8.5459   15.102   10.643   53.152   13.873   37.936   18.172 -0.000000 0.000000     ? 
1 1 1    6   32    1 o   35.474   7.6298   8.9624   3.9668  ?    8.0424   5.6132   9.8801   5.6066   33.954   10.885   36.994   10.695 -3.039295 15.25964     ? 
1 1 1    6   32    2 o   18.667   5.9610  -2.1585   3.1688  ?   -2.3093   4.3513  -1.9884   4.6239   18.184   8.2467   19.150   8.6097 -0.9668140 11.92200     ? 
1 1 1    6   32    3 o   56.318   6.9938   22.496   5.1395  ?    22.427   6.9193   22.581   7.6763   56.801   9.0820   55.836   10.638 0.9655914 13.98762     ? 
1 1 1    6   32    4 o  153.682   4.8531  161.677   10.000  ?   167.695   14.228  155.801   14.058  156.548   6.7759  150.816   6.9497 5.731506 9.706234     ? 
1 1 1    6   32    5 o  106.833   5.0839   78.294   7.2849  ?    78.754   10.330   77.839   10.275  107.146   7.1876  106.521   7.1919 0.6254044 10.16781     ? 
1 1 1    6   32    6 o  264.276   5.2997  478.032   18.591  ?   494.559   28.608  465.949   24.461  267.796   7.9645  260.757   6.9938 7.038971 10.59938     ? 
1 1 1    6   32    7 o  155.146   5.0525  165.567   10.152  ?   166.797   12.828  163.504   16.606  156.388   6.1154  153.904   8.0444 2.483887 10.10494     ? 
1 1 1    6   32    8 o  185.274   5.5905  236.927   13.888  ?   229.599   19.605  244.309   19.678  182.324   8.0165  188.224   7.7942 -5.899216 11.18100     ? 
1 1 1    6   32    9 o   79.008   6.2202   43.927   6.4780  ?    46.793   8.6010   40.170   9.8477   82.329   7.7888   75.687   9.7004 6.642021 12.44034     ? 
1 1 1    6   32   10 o  214.777   5.2404  317.724   14.955  ?   315.479   19.819  320.692   22.789  214.292   6.8954  215.262   7.8930 -0.9698029 10.48073     ? 
1 1 1    6   32   11 o  101.513   9.0477   80.194   8.0126  ?    82.199   8.6955   68.911   20.626  109.674   5.9111   93.353   17.103 16.32118 18.09538     ? 
1 1 1    6   32   12 o   86.211   6.4472   51.801   6.8028  ?    51.214   8.1040   53.202   12.518   86.187   7.0102   86.234   10.822 -0.4624176E-01 12.89447     ? 
1 1 1    6   32   13 o   56.691   7.4442   24.715   5.1851  ?    28.096   6.5085   18.841   8.5788   63.643   7.6244   49.738   12.788 13.90448 14.88843     ? 
1 1 1    6   32   14 o  138.634   5.1084  131.621   9.1986  ?   127.809   11.573  138.160   15.158  136.426   6.3247  140.843   8.0238 -4.416977 10.21678     ? 
1 1 1    6   32   15 o  181.947   5.0758  229.166   11.927  ?   230.311   15.011  227.204   19.645  183.308   6.1051  180.585   8.1106 2.722610 10.15154     ? 
1 1 1    6   32   16 o   52.289   7.6726   19.864   5.1671  ?    17.618   6.8020   22.928   7.9451   48.838   10.681   55.740   11.017 -6.902756 15.34515     ? 
1 1 1    6   32   17 o  179.682   5.2616  223.740   12.557  ?   224.545   16.672  222.684   19.091  180.464   6.8875  178.900   7.9561 1.564301 10.52317     ? 
1 1 1    6   32   18 o   59.637   7.3944   25.517   5.7631  ?    22.891   7.6327   29.000   8.7898   55.670   10.609   63.603   10.303 -7.933151 14.78889     ? 
1 1 1    6   32   19 o   77.557   6.1845   42.469   6.3712  ?    42.066   8.4360   43.004   9.7203   77.403   8.1256   77.711   9.3255 -0.3085785 12.36891     ? 
1 1 1    6   32   20 o  163.344   5.3971  185.019   11.722  ?   175.098   15.434  198.544   18.021  158.536   7.2579  168.153   7.9898 -9.616623 10.79422     ? 
1 1 1    6   32   21 o  109.620   6.7595   89.078   9.3169  ?    96.871   11.707   75.617   15.386  117.792   7.4100  101.448   11.307 16.34400 13.51898     ? 
1 1 1    6   32   22 o   74.252   6.2570   39.914   6.0455  ?    49.733   8.4727   29.731   8.6286   84.333   7.4903   64.172   10.025 20.16032 12.51394     ? 
1 1 1    6   32   23 o  102.722   6.3760   75.678   8.7441  ?    75.048   12.954   76.205   11.852  101.990   9.4692  103.455   8.5410 -1.464493 12.75206     ? 
1 1 1    6   32   24 o  149.835   6.2935  159.925   11.929  ?   171.083   20.829  154.478   14.553  151.880   10.224  147.790   7.3413 4.090302 12.58698     ? 
1 1 1    6   32   25 o   91.566   6.3210   60.710   7.6532  ?    59.024   9.9748   63.123   11.933   90.596   8.2086   92.536   9.6144 -1.939995 12.64196     ? 
1 1 1    6   32   26 o   98.487   7.6897   74.278   9.5523  ?    76.081   11.843   70.920   16.160  102.344   8.6271   94.630   12.732 7.714485 15.37941     ? 
1 1 1    6   32   27 o   46.478   8.3663   18.033   5.3104  ?    21.107   7.1232   14.187   7.9676   51.846   10.601   41.111   12.946 10.73542 16.73255     ? 
1 1 1    6   32   28 o   86.457   6.0580   55.329   6.9014  ?    66.462   9.7835   44.302   9.7367   95.992   7.5986   76.921   9.4371 19.07072 12.11601     ? 
1 1 1    6   32   29 o   60.460   7.3746   28.661   5.7807  ?    24.346   8.2143   32.895   8.1365   54.676   11.562   66.244   9.1573 -11.56783 14.74911     ? 
1 1 1    6   32   30 o   31.409   8.2492   7.7194   4.6761  ?    9.3136   6.5941   6.1069   6.6321   33.456   11.803   29.362   11.528 4.093521 16.49842     ? 
1 1 1    6   33    0 o   88.117   8.2171   55.797   9.1631  ?    64.143   13.976   49.504   12.135   94.110   11.536   82.123   11.705 0.000000 0.000000     ? 
1 1 1    6   33    1 o   92.193   5.2806   58.853   6.5298  ?    58.730   9.2435   58.977   9.2257   92.090   7.4834   92.296   7.4523 -0.2055740 10.56117     ? 
1 1 1    6   33    2 o   77.957   5.6595   42.348   5.9043  ?    45.371   8.3304   39.297   8.3696   80.869   7.6800   75.046   8.3149 5.823441 11.31897     ? 
1 1 1    6   33    3 o  110.921   5.3704   85.290   7.9462  ?    85.506   11.872   85.114   10.695  110.858   7.9843  110.985   7.1845 -0.1273499 10.74086     ? 
1 1 1    6   33    4 o   84.100   5.7730   49.058   6.4896  ?    52.215   9.6787   46.479   8.7472   86.474   8.3446   81.725   7.9797 4.749199 11.54590     ? 
1 1 1    6   33    5 o  128.568   5.0122  114.191   8.6396  ?   110.054   12.192  118.363   12.244  126.168   7.2046  130.969   6.9701 -4.801384 10.02446     ? 
1 1 1    6   33    6 o  129.827   5.4581  116.758   9.3890  ?   115.088   12.323  119.069   14.497  129.057   7.1186  130.598   8.2759 -1.540024 10.91630     ? 
1 1 1    6   33    7 o   90.917   5.9942   57.876   7.2287  ?    58.234   9.5683   57.399   11.034   91.536   7.7932   90.299   9.1098 1.237183 11.98847     ? 
1 1 1    6   33    8 o  109.090   5.5896   82.888   8.0430  ?    83.452   10.498   82.085   12.515  109.908   7.1214  108.272   8.6174 1.636047 11.17911     ? 
1 1 1    6   33    9 o   48.154   8.5748   19.138   5.8338  ?    23.826   7.0338   8.8046   10.443   58.242   9.0039   38.067   14.596 20.17492 17.14960     ? 
1 1 1    6   33   10 o  118.154   6.0364   94.056   8.7171  ?    89.286   10.277  106.294   16.459  113.908   6.7263  122.400   10.025 -8.491852 12.07282     ? 
1 1 1    6   33   11 o   95.650   6.3857   65.473   7.4591  ?    67.441   8.9730   61.074   13.419   98.973   6.7592   92.327   10.836 6.645805 12.77141     ? 
1 1 1    6   33   12 o  176.013   5.7579  216.145   12.275  ?   216.306   14.558  215.750   22.835  177.604   6.1111  174.422   9.7606 3.181564 11.51583     ? 
1 1 1    6   33   13 o   71.802   6.1710   35.139   5.8059  ?    31.233   7.3227   41.749   9.5271   66.810   8.1716   76.795   9.2492 -9.985451 12.34192     ? 
1 1 1    6   33   14 o  253.830   5.1395  448.374   16.920  ?   449.524   21.412  446.461   27.609  255.440   6.2495  252.219   8.1610 3.220825 10.27901     ? 
1 1 1    6   33   15 o  132.282   5.2803  121.499   9.0825  ?   119.580   11.486  124.701   14.838  131.515   6.5111  133.049   8.3147 -1.534470 10.56069     ? 
1 1 1    6   33   16 o  137.368   5.2245  130.582   9.3135  ?   127.424   11.719  135.995   15.344  135.777   6.4350  138.960   8.2323 -3.183243 10.44897     ? 
1 1 1    6   33   17 o  187.144   5.3186  244.977   13.260  ?   246.266   17.795  243.368   19.884  188.159   7.0510  186.130   7.9646 2.029053 10.63726     ? 
1 1 1    6   33   18 o  185.857   4.9673  240.276   12.382  ?   244.260   17.656  236.421   17.368  187.372   7.0255  184.342   7.0242 3.030197 9.934646     ? 
1 1 1    6   33   19 f   45.339   7.7534   15.878   4.7741  ?    11.092   6.8490   20.401   6.6582   38.226   11.997   52.453   9.8247 -14.22774 15.50677     ? 
1 1 1    6   33   20 o   80.147   6.2892   46.057   6.7225  ?    48.662   10.157   44.026   8.9680   81.930   9.2423   78.364   8.5321 3.565651 12.57842     ? 
1 1 1    6   33   21 f  125.364   5.9388  113.347   9.9735  ?   106.804   14.062  119.970   14.147  121.478   8.6306  129.251   8.1604 -7.773247 11.87766     ? 
1 1 1    6   33   22 o  109.169   6.3893   86.037   9.3064  ?    98.394   13.961   76.154   12.485  116.231   8.9550  102.108   9.1160 14.12278 12.77867     ? 
1 1 1    6   33   23 o   83.781   7.5193   53.215   7.7831  ?    52.448   13.791   53.574   9.4282   81.375   12.635   86.187   8.1557 -4.812096 15.03860     ? 
1 1 1    6   33   24 o   41.431   9.0407   13.162   5.7357  ?    7.5114   7.4134   21.588   9.0530   32.446   12.332   50.417   13.224 -17.97084 18.08141     ? 
1 1 1    6   33   25 f   79.080   8.5958   50.256   8.3346  ?    50.512   10.310   49.775   14.160   82.205   9.3503   75.954   14.426 6.251251 17.19155     ? 
1 1 1    6   33   26 o  108.859   5.9636   88.025   8.5693  ?    93.609   11.446   80.904   12.926  113.841   7.4959  103.878   9.2774 9.963905 11.92722     ? 
1 1 1    6   33   27 o   32.736   8.4659   8.3485   4.9300  ?    5.7341   6.7809   11.280   7.1805   29.187   11.594   36.285   12.340 -7.097767 16.93187     ? 
1 1 1    6   34    0 o   45.258   12.587   19.369   7.2366  ?    24.616   11.686   16.106   9.2166   50.686   18.604   39.830   16.961 0.000000 0.000000     ? 
1 1 1    6   34    1 o   99.700   5.3016   69.038   7.0894  ?    68.278   9.9996   69.806   10.052   99.138   7.5200  100.261   7.4751 -1.123894 10.60318     ? 
1 1 1    6   34    2 o   29.461   6.1792   4.1373   3.4619  ?    12.289   4.8784  -4.1318   4.9135   41.000   9.1078   17.922   8.3535 23.07801 12.35849     ? 
1 1 1    6   34    3 o  176.319   4.8855  215.097   11.537  ?   228.849   16.358  201.485   16.275  182.090   6.6975  170.548   7.1144 11.54263 9.770918     ? 
1 1 1    6   34    4 o   49.496   7.7604   18.736   5.2135  ?    25.105   7.1515   11.511   7.6166   59.623   8.9424   39.368   12.686 20.25486 15.52071     ? 
1 1 1    6   34    5 o  196.286   5.6512  269.347   14.871  ?   260.294   20.639  279.121   21.445  192.875   7.9779  199.699   8.0062 -6.823898 11.30245     ? 
1 1 1    6   34    6 o   69.342   7.6081   36.975   6.4886  ?    44.043   8.5174   27.202   10.016   79.282   8.0095   59.402   12.938 19.88081 15.21623     ? 
1 1 1    6   34    7 o  109.038   5.2811   82.914   7.7219  ?    85.199   10.959   80.661   10.882  110.575   7.3892  107.502   7.5471 3.072556 10.56210     ? 
1 1 1    6   34    8 o  107.272   6.3738   82.266   8.7438  ?    83.671   10.925   79.760   14.585  109.513   7.4373  105.032   10.353 4.480942 12.74763     ? 
1 1 1    6   34    9 o   43.131   8.9497   15.507   5.9361  ?    19.697   7.0697   5.4911   10.930   51.328   10.619   34.934   14.409 16.39401 17.89944     ? 
1 1 1    6   34   10 o   63.718   7.0039   27.806   5.6681  ?    20.579   7.1505   40.023   9.2976   52.526   10.516   74.911   9.2534 -22.38551 14.00771     ? 
1 1 1    6   34   11 o   19.763   6.4398  -5.0859   4.0413  ?   -8.9339   5.4365  -0.3334   6.0418   16.152   7.8589   23.375   10.204 -7.223173 12.87968     ? 
1 1 1    6   34   12 o  103.396   6.6996   82.565   7.7891  ?    89.530   9.1311   63.954   14.926  114.024   5.9703   92.767   11.996 21.25768 13.39918     ? 
1 1 1    6   34   13 o   43.381   8.5556   15.176   5.1632  ?    17.250   6.2465   10.703   9.1737   48.169   9.9956   38.594   13.888 9.574638 17.11118     ? 
1 1 1    6   34   14 o   98.438   5.6091   67.190   7.1925  ?    63.899   9.0572   72.811   11.835   95.720   7.0545  101.156   8.7225 -5.436157 11.21818     ? 
1 1 1    6   34   15 o   37.719   8.3412   10.844   4.5943  ?    10.984   5.7538   10.598   7.6317   37.952   10.791   37.486   12.722 0.4660912 16.68239     ? 
1 1 1    6   34   16 o   33.172   8.2011   7.3009   4.3779  ?    5.2167   5.4438   11.117   7.3658   28.538   10.627   37.806   12.494 -9.267282 16.40211     ? 
1 1 1    6   34   17 o  119.146   5.6455  104.131   8.5334  ?   110.663   10.727   92.874   14.083  125.754   6.3596  112.538   9.3296 13.21648 11.29096     ? 
1 1 1    6   34   18 f   35.454   8.1544   9.4857   4.5501  ?    6.6743   6.3221   12.507   6.5538   31.152   11.481   39.756   11.583 -8.604065 16.30883     ? 
1 1 1    6   34   19 o   68.118   7.1440   34.701   6.5148  ?    33.859   9.4137   35.476   9.0253   67.069   10.464   69.166   9.7284 -2.097160 14.28796     ? 
1 1 1    6   34   20 o  173.717   5.7974  219.070   13.496  ?   231.991   19.367  206.870   18.818  178.900   8.0709  168.535   8.3247 10.36552 11.59487     ? 
1 1 1    6   34   21 o  110.325   7.1258   94.100   9.5689  ?    87.307   17.038   97.230   11.565  104.376   12.170  116.273   7.4155 -11.89673 14.25151     ? 
1 1 1    6   34   22 o  108.756   8.6431   90.147   10.240  ?   102.581   22.321   86.832   11.524  108.049   15.401  109.464   7.8492 -1.414032 17.28625     ? 
1 1 1    6   34   23 o   36.740   8.6890   10.324   5.4116  ?    4.5662   7.3873   16.993   7.9500   28.902   11.875   44.578   12.688 -15.67631 17.37809     ? 
1 1 1    6   34   24 f   50.687   9.7162   22.525   6.3662  ?    20.733   7.5873   26.788   11.702   49.519   11.623   51.856   15.573 -2.336193 19.43237     ? 
1 1 1    6   35    0 o   46.055   12.182   19.164   6.9628  ?    14.533   8.6715   27.569   11.682   37.375   16.479   54.735   17.946 -0.000000 0.000000     ? 
1 1 1    6   35    1 o  120.295   5.3384  101.508   8.5291  ?   119.125   12.210   84.720   11.919  130.895   6.9545  109.694   8.1011 21.20055 10.67672     ? 
1 1 1    6   35    2 o  124.383   5.1945  108.164   8.6379  ?   118.443   12.263   98.041   12.169  130.478   7.0070  118.287   7.6702 12.19048 10.38891     ? 
1 1 1    6   35    3 o   49.120   7.8466   20.415   5.7902  ?    30.815   7.4398   4.4378   9.2210   66.024   8.4010   32.215   13.255 33.80928 15.69316     ? 
1 1 1    6   35    4 o   31.184   7.0856   5.4470   4.3967  ?    12.890   5.6339  -6.1476   7.0316   41.435   10.205   20.933   9.8331 20.50158 14.17125     ? 
1 1 1    6   35    5 o  108.149   5.3642   82.012   7.7804  ?    81.045   11.035   82.969   10.972  107.471   7.6551  108.826   7.5165 -1.354958 10.72840     ? 
1 1 1    6   35    6 o   97.982   5.4840   67.802   7.1439  ?    78.114   10.145   57.658   10.062  105.745   7.1524   90.218   8.3150 15.52660 10.96798     ? 
1 1 1    6   35    7 o  139.943   5.5226  137.523   10.274  ?   133.722   13.579  142.613   15.712  138.100   7.3305  141.786   8.2618 -3.686218 11.04511     ? 
1 1 1    6   35    8 o   76.542   6.5460   41.343   6.6192  ?    32.960   8.7109   52.797   10.182   67.336   9.6447   85.747   8.8534 -18.41109 13.09209     ? 
1 1 1    6   35    9 f  154.432   5.1796  165.212   10.389  ?   156.448   13.013  180.614   17.252  149.718   6.4801  159.146   8.0821 -9.427963 10.35911     ? 
1 1 1    6   35   10 o   91.428   6.2601   60.237   7.5915  ?    58.306   9.9636   62.908   11.721   90.147   8.2403   92.708   9.4262 -2.560768 12.52020     ? 
1 1 1    6   35   11 o   51.252   8.2027   20.648   5.3959  ?    20.364   6.8755   21.103   8.7067   51.577   10.299   50.927   12.770 0.6497078 16.40532     ? 
1 1 1    6   35   12 o   43.031   8.2765   14.018   4.8612  ?    10.832   6.2026   19.092   7.8267   37.215   11.374   48.847   12.026 -11.63160 16.55301     ? 
1 1 1    6   35   13 o   95.102   6.1242   63.120   6.9701  ?    60.207   8.1274   71.220   13.552   92.637   6.5409   97.567   10.356 -4.929787 12.24847     ? 
1 1 1    6   35   14 o   75.005   7.8175   45.334   6.3605  ?    47.921   7.4133   38.115   12.383   82.487   6.7003   67.522   14.126 14.96555 15.63495     ? 
1 1 1    6   35   15 o   57.894   7.7596   26.403   5.6289  ?    27.441   7.0724   24.610   9.2974   61.290   8.6030   54.497   12.917 6.792629 15.51929     ? 
1 1 1    6   35   16 o   54.950   8.0423   22.996   5.8482  ?    14.981   7.5988   34.642   9.1594   42.355   12.510   67.545   10.110 -25.19005 16.08453     ? 
1 1 1    6   35   17 o   57.114   8.5086   27.935   5.9160  ?    30.344   7.0888   22.406   10.738   64.472   8.1975   49.756   14.913 14.71613 17.01727     ? 
1 1 1    6   35   18 o  147.545   6.0197  156.438   10.829  ?   151.610   12.835  168.364   20.171  146.304   6.5407  148.785   10.108 -2.481079 12.03938     ? 
1 1 1    6   35   19 o   66.149   8.5088   35.855   7.2874  ?    32.947   10.866   38.231   9.8241   61.968   13.459   70.330   10.414 -8.362492 17.01752     ? 
1 1 1    6   35   20 o   50.930   9.5789   22.798   6.3289  ?    25.240   11.404   21.711   7.6079   50.771   15.402   51.089   11.393 -0.3173103 19.15788     ? 
1 1 1    6   35   21 o   22.112   7.4846  -5.1762   5.2647  ?   -4.3210   10.732  -5.4472   6.0416   25.653   12.081   18.571   8.8392 7.081184 14.96919     ? 
1 1 1    6   36    0 o   76.193   10.147   44.889   9.1055  ?    36.265   11.781   57.683   14.350   65.952   15.311   86.433   13.319 -0.000000 0.000000     ? 
1 1 1    6   36    1 o   98.280   7.1968   71.477   8.6653  ?    70.747   10.371   73.165   15.771   99.518   7.7695   97.043   12.117 2.474854 14.39361     ? 
1 1 1    6   36    2 o   36.197   6.8844   8.5940   4.9213  ?    20.138   6.3938  -8.1876   7.7088   51.681   9.5762   20.713   9.8933 30.96828 13.76884     ? 
1 1 1    6   36    3 o   28.427   8.0234   3.4112   4.7240  ?    0.1042   6.2554   7.8003   7.2066   23.708   10.365   33.146   12.250 -9.437830 16.04686     ? 
1 1 1    6   36    4 o   28.057   7.1704   2.6339   4.1071  ?    10.783   6.1024  -4.1139   5.5530   37.100   11.270   19.015   8.8688 18.08563 14.34089     ? 
1 1 1    6   36    5 o  121.616   5.7661  108.073   9.2193  ?   118.020   12.324   95.430   13.893  129.064   7.1188  114.168   9.0727 14.89600 11.53218     ? 
1 1 1    6   36    6 f   34.206   8.2364   8.9385   4.5123  ?    9.1872   6.0201   8.6195   6.8167   34.512   11.290   33.900   11.996 0.6123276 16.47285     ? 
1 1 1    6   36    7 o  102.705   5.8431   77.043   7.9525  ?    71.102   11.865   81.890   10.716   98.374   8.9920  107.035   7.4641 -8.661026 11.68623     ? 
1 1 1    6   36    8 o   39.001   7.3625   10.902   4.7590  ?    21.749   6.9055   1.0902   6.5676   53.118   10.061   24.885   10.752 28.23285 14.72495     ? 
1 1 1    6   36    9 o   77.532   6.0733   44.230   6.2961  ?    41.436   9.0249   46.878   8.7880   74.819   8.9931   80.246   8.1647 -5.426987 12.14653     ? 
1 1 1    6   36   10 o   31.568   8.5137   7.0073   5.0276  ?    8.0838   6.5914   5.5097   7.7745   32.695   11.772   30.440   12.303 2.255262 17.02736     ? 
1 1 1    6   36   11 o   33.278   8.1907   8.6394   4.6396  ?    10.818   5.9338   5.2125   7.4423   36.723   11.103   29.833   12.044 6.890207 16.38147     ? 
1 1 1    6   36   12 o   98.199   6.2436   72.076   8.0630  ?    77.297   10.722   65.282   12.232  103.400   7.7311   92.998   9.8061 10.40211 12.48717     ? 
1 1 1    6   36   13 o   65.478   7.9525   34.974   6.5445  ?    41.577   8.7642   26.652   9.8393   75.026   8.7092   55.930   13.309 19.09580 15.90504     ? 
1 1 1    6   36   14 o   51.333   8.2964   20.245   5.1189  ?    18.258   5.9952   25.590   9.8336   48.519   9.5523   54.148   13.567 -5.628468 16.59277     ? 
1 1 1    6   36   15 f   39.326   8.9759   12.513   5.1865  ?    9.8665   6.3685   17.723   8.9372   34.541   11.622   44.111   13.682 -9.570164 17.95176     ? 
1 1 1    6   36   16 o   68.236   7.4290   33.662   6.3467  ?    27.690   7.5129   48.548   11.860   59.838   9.3607   76.634   11.539 -16.79558 14.85808     ? 
1 1 1    6   37    0 o   39.229   18.537   18.185   11.037  ?    18.185   11.037   0.0000   0.0000   39.229   18.537   39.229   18.537 0.000000 0.000000     ? 
1 1 1    6   37    1 o   30.003   8.8020   4.6511   5.8587  ?    6.3210   8.1367   2.8533   8.4426   31.455   12.631   28.552   12.262 2.902748 17.60401     ? 
1 1 1    6   37    2 o  157.041   5.9730  181.845   12.537  ?   174.950   18.241  188.019   17.260  153.519   8.8585  160.562   8.0147 -7.043152 11.94600     ? 
1 1 1    6   37    3 o   96.616   6.1462   68.846   7.9004  ?    66.958   10.481   71.332   12.023   95.616   8.1721   97.615   9.1827 -1.999229 12.29249     ? 
1 1 1    6   37    4 f   91.977   6.2551   62.605   7.6580  ?    60.097   10.151   65.917   11.667   90.319   8.3792   93.635   9.2894 -3.315453 12.51011     ? 
1 1 1    6   37    5 o   26.997   7.8252   3.6411   4.4529  ?    2.8488   5.7742   4.8035   6.9946   25.261   10.451   28.732   11.650 -3.471176 15.65033     ? 
1 1 1    6   37    6 o   40.991   8.7398   14.245   5.2245  ?    12.128   7.1303   16.700   7.6772   37.865   12.282   44.117   12.438 -6.251549 17.47964     ? 
1 1 1    6   37    7 f   27.147   7.6498   4.5154   4.1869  ?    4.6339   5.9754   4.4011   5.8682   27.340   10.876   26.955   10.761 0.3844452 15.29957     ? 
1 1 1    6   37    8 o   95.559   6.1909   68.574   7.8248  ?    72.318   12.212   65.967   10.192   96.935   9.3922   94.182   8.0680 2.753410 12.38172     ? 
1 1 1    6   37    9 o   76.431   6.2807   44.289   6.4029  ?    51.010   9.4180   38.513   8.7311   82.130   8.5493   70.731   9.2030 11.39902 12.56130     ? 
1 1 1    6   37   10 f  112.220   5.8489   94.286   8.7506  ?    81.432   11.960  109.092   12.836  103.515   8.6143  120.926   7.9140 -17.41044 11.69779     ? 
1 1 1    7    0    1 o   15.103   6.1431   1.8477   2.0144  270.000   1.2349   2.8400   2.4682   2.8577   13.869   8.3666   16.336   8.9972 0.000000 0.000000  0.08 
1 1 1    7    0    2 o  109.734   7.6753   82.668   10.377  360.000   81.745   12.718   84.508   17.950  109.340   8.8030  110.129   12.576 -0.000000 0.000000  0.99 
1 1 1    7    0    3 o   35.738   9.7838   10.278   4.0549  270.000   10.278   4.0549   0.0000   0.0000   35.738   9.7838   35.738   9.7838 -0.000000 0.000000  0.20 
1 1 1    7    0    4 o  373.266   8.7665  940.158   41.246  360.000  931.449   71.302  944.538   50.565  371.717   14.350  374.815   10.074 0.000000 0.000000  1.00 
1 1 1    7    0    5 o  586.670   17.299  2316.85  135.858   90.000  2316.85  135.858   0.0000   0.0000  586.670   17.299  586.670   17.299 -0.000000 0.000000  0.43 
1 1 1    7    0    6 o  711.921   11.939  3434.11  107.402  180.000  3486.80  132.177  3331.71  184.263  720.381   13.691  703.461   19.563 -0.000000 0.000000  1.00 
1 1 1    7    0    7 o  988.557   17.315  6584.05  229.258  270.000  6655.35  325.667  6514.01  322.793  993.877   24.463  983.239   24.510 -0.000000 0.000000  1.00 
1 1 1    7    0    8 o  199.201   9.1419  270.205   24.003  180.000  231.323   33.516  311.148   34.393  184.103   13.749  214.299   12.052 0.000000 0.000000  0.33 
1 1 1    7    0    9 o  279.492   6.6494  525.966   24.863  270.000  527.551   35.148  524.379   35.176  279.917   9.3853  279.067   9.4220 -0.000000 0.000000  0.06 
1 1 1    7    0   10 o  736.437   14.048  3656.21  138.530  360.000  3700.08  196.665  3613.00  195.166  740.840   19.824  732.034   19.910 0.000000 0.000000  1.00 
1 1 1    7    0   11 o   65.614   10.615   37.304   7.3395   90.000   44.452   9.0816   23.845   12.462   79.991   8.7283   51.236   19.352 0.000000 0.000000  0.03 
1 1 1    7    0   12 o   32.337   8.7404   9.5890   3.6859  360.000   7.6244   5.2413   11.511   5.1845   27.932   12.805   36.742   11.900 -0.000000 0.000000  0.33 
1 1 1    7    0   13 o  598.343   8.7696  2408.42   70.313   90.000  2402.38   99.353  2414.47   99.521  597.590   12.407  599.096   12.397 0.000000 0.000000  1.00 
1 1 1    7    0   14 o   95.407   6.4549   62.773   8.0849  180.000   61.686   11.455   63.851   11.412   94.530   9.2372   96.283   9.0187 0.000000 0.000000  0.68 
1 1 1    7    0   15 o  112.162   6.3884   86.096   9.4652   90.000   87.993   13.387   84.200   13.385  113.449   8.9243  110.876   9.1434 0.000000 0.000000  0.34 
1 1 1    7    0   16 o  824.798   10.732  4581.38  118.633  360.000  4612.70  168.211  4550.38  167.337  827.608   15.165  821.987   15.189 0.000000 0.000000  1.00 
1 1 1    7    0   17 o  386.848   7.2865  1007.00   37.746   90.000  996.600   53.231  1017.52   53.534  384.832   10.329  388.864   10.280 -0.000000 0.000000  0.98 
1 1 1    7    0   18 o  250.233   6.6078  422.147   22.104  180.000  431.050   31.267  413.250   31.254  252.895   9.2456  247.570   9.4431 -0.000000 0.000000  0.98 
1 1 1    7    0   19 o  173.809   6.4046  204.440   14.833   90.000  211.415   21.050  197.561   20.904  176.800   8.9287  170.819   9.1845 0.000000 0.000000  0.41 
1 1 1    7    0   20 o  215.141   7.9140  310.757   21.456   0.0000  305.670   26.272  320.944   37.178  212.810   9.2438  217.471   12.848 -0.000000 0.000000  0.98 
1 1 1    7    0   21 o  762.557   10.188  3909.80  104.108  270.000  3981.37  148.135  3839.95  146.345  769.465   14.364  755.649   14.451 0.000000 0.000000  1.00 
1 1 1    7    0   22 o  227.153   8.2569  354.283   23.322  180.000  364.069   28.529  334.569   40.493  232.375   9.1857  221.932   13.723 -0.000000 0.000000  0.19 
1 1 1    7    0   23 o  651.241   9.2432  2851.45   80.665   90.000  2875.83  114.412  2827.35  113.746  654.015   13.054  648.467   13.090 0.000000 0.000000  1.00 
1 1 1    7    0   24 o   68.286   12.408   40.379   10.238   0.0000   57.724   14.099   21.028   14.892   90.321   12.279   46.251   21.565 0.000000 0.000000  0.07 
1 1 1    7    0   25 o   43.569   10.155   16.418   5.5722  270.000   11.306   7.6960   22.049   8.0786   34.037   15.520   53.101   13.101 -0.000000 0.000000  0.83 
1 1 1    7    0   26 o  274.834   8.2934  509.779   28.804  180.000  510.374   49.476  509.474   35.427  274.660   13.504  275.008   9.6311 -0.000000 0.000000  0.60 
1 1 1    7    0   27 o  403.274   7.4810  1094.10   40.395   90.000  1122.77   57.308  1065.78   56.947  408.549   10.474  397.999   10.685 -0.000000 0.000000  0.99 
1 1 1    7    0   28 o  497.990   8.1005  1667.97   54.042  360.000  1672.16   76.354  1663.77   76.500  498.621   11.430  497.359   11.481 -0.000000 0.000000  1.00 
1 1 1    7    0   29 o  172.818   6.7523  202.312   15.530  270.000  213.032   22.120  191.892   21.808  177.409   9.3551  168.228   9.7393 0.000000 0.000000  0.16 
1 1 1    7    0   30 o   31.231   7.8671   4.1474   5.2577  180.000   19.374   7.2882 -12.3749   7.5920   49.502   12.699   12.959   9.2902 -0.000000 0.000000  0.64 
1 1 1    7    0   31 o  128.304   7.2788  112.665   12.341   90.000  113.360   17.502  111.979   17.404  128.706   10.289  127.902   10.298 0.000000 0.000000  0.06 
1 1 1    7    0   32 o  443.973   7.7888  1327.09   46.308  360.000  1292.19   65.316  1362.36   65.664  438.075   11.132  449.870   10.897 0.000000 0.000000  0.93 
1 1 1    7    0   33 o  648.755   9.3246  2834.51   81.060  270.000  2792.71  114.187  2876.98  115.091  643.918   13.233  653.593   13.140 0.000000 0.000000  1.00 
1 1 1    7    0   34 o  132.800   8.7527  122.257   14.590  360.000  123.702   18.298  119.734   24.178  134.496   10.281  131.103   14.168 0.000000 0.000000  0.73 
1 1 1    7    0   35 o  480.816   11.416  1564.99   73.423  ?   1542.54  102.614  1588.55  105.101  477.292   16.070  484.340   16.220 -0.000000 0.000000     ? 
1 1 1    7    0   36 o  202.841   8.3850  281.304   21.572  ?   275.277   36.206  284.621   26.860  200.676   13.594  205.007   9.8197 -0.000000 0.000000     ? 
1 1 1    7    0   37 o  122.195   11.224  105.980   17.509  ?   103.626   25.161  108.191   24.382  120.586   16.416  123.804   15.312 -0.000000 0.000000     ? 
1 1 1    7    0   38 o  190.207   8.7188  250.067   20.505  ?   255.363   25.025  239.245   35.770  194.029   9.6704  186.385   14.510 -0.000000 0.000000     ? 
1 1 1    7    0   39 o  216.171   8.2304  312.144   22.787  ?   297.274   28.254  339.814   38.543  209.283   10.119  223.059   12.983 0.000000 0.000000     ? 
1 1 1    7    0   40 o  140.736   7.1824  135.506   13.358  ?   122.867   18.531  149.173   19.271  133.714   10.481  147.757   9.8235 -0.000000 0.000000     ? 
1 1 1    7    0   41 o   27.329   9.7958   4.7000   5.8889  ?    13.483   7.8950  -6.3148   8.8415   37.565   15.671   17.092   11.758 -0.000000 0.000000     ? 
1 1 1    7    0   42 o   55.901   11.868   26.503   7.7737  ?    24.274   11.527   28.362   10.528   52.178   18.209   59.624   15.228 0.000000 0.000000     ? 
1 1 1    7    0   43 o   63.415   11.124   33.568   8.1820  ?    22.721   11.878   43.362   11.287   49.330   18.966   77.501   11.630 0.000000 0.000000     ? 
1 1 1    7    0   44 o  130.703   7.4122  118.055   12.798  ?   116.307   17.825  119.915   18.386  129.717   10.399  131.688   10.566 -0.000000 0.000000     ? 
1 1 1    7    0   45 o   57.935   11.868   28.818   8.1471  ?    34.190   11.212   22.807   11.859   66.659   14.280   49.211   18.959 -0.000000 0.000000     ? 
1 1 1    7    0   46 o   45.729   13.546   20.528   8.1886  ?    19.554   14.578   20.976   9.8976   43.203   21.184   48.255   16.887 0.000000 0.000000     ? 
1 1 1    7    0   47 o   79.087   12.712   45.927   12.440  ?    0.0000   0.0000   45.927   12.440   79.087   12.712   79.087   12.712 0.000000 0.000000     ? 
1 1 1    7    0   48 o   34.389   12.700   12.106   7.3928  ?    11.538   13.453   12.351   8.8487   34.135   19.248   34.644   16.572 0.000000 0.000000     ? 
1 1 1    7    0   49 o   98.613   10.723   67.092   12.488  ?    99.314   21.262   50.124   15.429  116.906   14.104   80.321   16.156 -0.000000 0.000000     ? 
1 1 1    7    0   50 o   26.898   10.601   5.3943   7.1029  ?  -11.8488   13.396   12.138   8.3775   19.651   13.739   34.145   16.148 0.000000 0.000000     ? 
1 1 1    7    0   51 o   58.663   14.563   32.304   10.243  ?    34.545   16.234   30.822   13.202   59.278   21.986   58.047   19.103 -0.000000 0.000000     ? 
1 1 1    7    0   52 o   26.113   11.035   5.7937   6.8676  ?    4.9901   10.068   6.4927   9.3914   25.605   15.596   26.621   15.617 0.000000 0.000000     ? 
1 1 1    7    0   53 o   29.605   10.826   8.4698   6.3513  ?    14.438   8.6582   1.5166   9.3451   37.270   16.467   21.940   14.060 -0.000000 0.000000     ? 
1 1 1    7    0   54 o   17.821   8.0992  -6.1789   5.5241  ?    5.8741   7.1523 -24.0000   8.6969   24.376   13.918   11.266   8.2865 -0.000000 0.000000     ? 
1 1 1    7    0   55 o   20.849   9.2410  -5.7626   5.8666  ?    10.351   9.4845 -15.7478   7.4662   30.204   16.479   11.493   8.3686 0.000000 0.000000     ? 
1 1 1    7    0   56 o   10.190   5.3275 -19.3014   4.8605  ?  -14.7462   7.4162 -22.7312   6.4353   11.627   8.4506   8.7528   6.4896 0.000000 0.000000     ? 
1 1 1    7    0   57 o   31.834   12.445   12.541   7.7999  ?    14.258   11.129   10.884   10.935   33.701   18.019   29.968   17.170 0.000000 0.000000     ? 
1 1 1    7    1    0 o  219.549   7.8046  325.838   21.543   90.000  325.860   26.414  325.794   37.231  219.852   8.9917  219.246   12.759 -0.000000 0.000000  1.00 
1 1 1    7    1    1 f  576.346   6.9630  2229.05   53.827  156.300  2219.67   76.037  2238.48   76.208  575.130   9.8568  577.562   9.8374 -2.432556 13.92591  0.96 
1 1 1    7    1    2 o  227.346   5.8000  347.556   17.320   33.500  350.676   22.390  342.907   27.331  228.629   7.3013  226.062   9.0138 2.567062 11.59995  0.93 
1 1 1    7    1    3 o  457.441   6.9663  1401.04   41.902  278.000  1420.39   66.364  1388.22   54.034  460.032   10.755  454.850   8.8568 5.182159 13.93258  0.96 
1 1 1    7    1    4 f  774.857   8.3373  4029.93   86.641   28.500  4112.89  123.289  3948.99  121.784  782.737   11.743  766.976   11.838 15.76141 16.67461  0.96 
1 1 1    7    1    5 o  631.268   7.3457  2674.57   62.195   8.3000  2707.50   88.333  2642.20   87.585  635.122   10.369  627.414   10.408 7.708435 14.69140  0.95 
1 1 1    7    1    6 o   69.186   5.9234   33.181   5.2606  143.900   27.961   8.3851   36.569   6.7554   64.544   9.6856   73.829   6.8218 -9.284592 11.84684  0.48 
1 1 1    7    1    7 o  166.945   4.7699  188.269   10.534  107.400  178.680   16.067  195.500   13.951  163.184   7.3405  170.706   6.0932 -7.522110 9.539871  0.57 
1 1 1    7    1    8 o  606.674   8.8059  2472.31   71.642   44.800  2543.08  101.982  2403.36  100.664  615.252   12.358  598.096   12.548 17.15619 17.61175  0.98 
1 1 1    7    1    9 o  367.451   6.4533  903.311   31.198  128.900  922.850   49.410  890.357   40.233  370.705   9.9371  364.197   8.2360 6.508759 12.90656  0.97 
1 1 1    7    1   10 o  298.351   4.7537  597.401   19.020   29.500  583.597   26.822  611.364   26.976  294.882   6.7814  301.820   6.6636 -6.937408 9.507442  0.90 
1 1 1    7    1   11 o  590.081   7.0864  2339.51   56.087  177.700  2349.32   79.412  2329.76   79.225  591.315   10.012  588.847   10.031 2.468506 14.17275  0.97 
1 1 1    7    1   12 o  395.177   5.5522  1046.06   29.142  182.000  1030.29   38.472  1067.29   44.636  391.726   7.3222  398.629   8.3482 -6.903046 11.10434  0.86 
1 1 1    7    1   13 o   37.254   5.4636   9.6708   2.6407  231.100   10.201   3.7399   9.1437   3.7292   38.310   7.5466   36.197   7.9026 2.113350 10.92719  0.97 
1 1 1    7    1   14 o  546.192   5.9048  2004.01   43.259  201.600  2009.77   61.234  1998.29   61.120  546.974   8.3464  545.409   8.3548 1.565369 11.80954  0.96 
1 1 1    7    1   15 o  414.889   5.2533  1155.92   29.228   50.100  1188.77   41.558  1123.77   41.116  420.726   7.3643  409.052   7.4938 11.67435 10.50667  0.82 
1 1 1    7    1   16 o  223.553   4.5562  335.571   13.658   99.300  345.808   19.363  325.435   19.268  226.949   6.3609  220.156   6.5249 6.793060 9.112368  0.92 
1 1 1    7    1   17 o  279.071   4.7232  522.851   17.680  193.100  520.137   24.980  525.575   25.026  278.345   6.6910  279.797   6.6683 -1.452087 9.446436  0.95 
1 1 1    7    1   18 o  223.544   4.5781  335.457   13.727  117.800  335.104   19.414  335.810   19.411  223.426   6.4784  223.662   6.4704 -0.2357025 9.156189  0.91 
1 1 1    7    1   19 o  397.126   5.1889  1058.92   27.639  167.400  1058.23   39.071  1059.60   39.104  396.997   7.3375  397.254   7.3389 -0.2569885 10.37772  0.93 
1 1 1    7    1   20 o  827.021   7.6031  4596.37   84.339   50.200  4576.48  119.098  4616.37  119.449  825.226   10.760  828.816   10.745 -3.590027 15.20612  0.98 
1 1 1    7    1   21 o  742.040   7.6278  3696.02   75.126  172.800  3675.51   99.193  3723.61  115.049  739.724   9.9974  744.356   11.523 -4.631531 15.25564  0.99 
1 1 1    7    1   22 o  235.731   5.3647  373.009   16.962   19.200  372.207   23.999  373.810   23.977  235.477   7.5983  235.985   7.5752 -0.5072021 10.72931  0.74 
1 1 1    7    1   23 o  213.619   5.3650  306.389   15.292  264.100  349.213   21.980  266.219   21.288  228.099   7.1843  199.139   7.9699 28.95943 10.72997  0.94 
1 1 1    7    1   24 o  273.368   6.1940  504.752   22.221   22.100  516.970   28.795  486.764   34.939  277.517   7.7357  269.219   9.6757 8.298279 12.38796  0.75 
1 1 1    7    1   25 o  357.540   6.1933  861.496   28.030   83.800  848.694   48.263  868.013   34.433  355.458   10.123  359.622   7.1384 -4.164429 12.38665  0.94 
1 1 1    7    1   26 o  137.630   4.9567  126.313   9.0801  192.400  133.585   13.872  120.860   12.011  141.068   7.3311  134.192   6.6731 6.876175 9.913410  0.91 
1 1 1    7    1   27 o  272.860   5.1915  500.698   18.797  308.200  505.905   24.901  493.799   28.659  274.534   6.7623  271.187   7.8791 3.347382 10.38309  0.92 
1 1 1    7    1   28 o  200.975   5.0718  271.895   13.520  217.600  276.344   17.921  266.017   20.599  202.904   6.5847  199.045   7.7158 3.859390 10.14356  0.92 
1 1 1    7    1   29 o  307.555   5.3142  634.014   21.717  310.900  627.013   28.736  643.338   33.163  305.603   7.0105  309.507   7.9883 -3.903412 10.62830  0.91 
1 1 1    7    1   30 o   33.732   7.5444   6.9527   4.0749  199.700   11.283   5.8501   2.8714   5.6793   40.249   10.665   27.216   10.674 13.03323 15.08881  0.76 
1 1 1    7    1   31 o  334.239   5.0417  750.188   22.597  201.400  772.562   32.104  728.217   31.813  339.183   7.0566  329.295   7.2027 9.887482 10.08338  0.89 
1 1 1    7    1   32 o   74.902   5.9573   37.869   5.9330  113.100   44.051   8.4543   31.869   8.3283   80.964   7.7850   68.840   9.0196 12.12313 11.91468  0.87 
1 1 1    7    1   33 o  478.367   5.6627  1538.12   36.333  215.300  1528.38   51.314  1547.92   51.451  476.846   8.0230  479.889   7.9934 -3.042877 11.32532  0.98 
1 1 1    7    1   34 o   93.843   5.3815   59.231   6.7715  303.300   57.955   9.6260   60.480   9.5273   92.839   7.7302   94.848   7.4890 -2.008705 10.76295  0.91 
1 1 1    7    1   35 o  168.475   5.5952  190.930   12.642  ?   186.400   17.805  195.536   17.952  166.455   7.9750  170.494   7.8501 -4.038895 11.19036     ? 
1 1 1    7    1   36 o   83.225   5.7345   46.660   6.3938  ?    43.818   9.0033   49.552   9.0815   80.659   8.3220   85.792   7.8920 -5.133545 11.46906     ? 
1 1 1    7    1   37 o  338.478   6.6552  776.495   29.618  ?   791.029   38.473  755.352   46.405  342.600   8.3724  334.356   10.347 8.244629 13.31040     ? 
1 1 1    7    1   38 o   72.729   6.4559   35.405   6.2545  ?    38.444   9.5455   33.120   8.2794   75.421   9.4360   70.038   8.8134 5.382423 12.91172     ? 
1 1 1    7    1   39 o  318.912   5.4694  687.252   23.147  ?   678.425   35.284  693.920   30.668  316.969   8.2992  320.856   7.1262 -3.887085 10.93890     ? 
1 1 1    7    1   40 o  156.864   6.2448  165.595   12.927  ?   171.873   20.339  161.339   16.745  159.226   9.5235  154.501   8.0802 4.724274 12.48950     ? 
1 1 1    7    1   41 o   71.592   7.0229   34.203   6.4843  ?    37.075   10.956   32.655   8.0446   73.750   11.076   69.434   8.6380 4.316628 14.04577     ? 
1 1 1    7    1   42 o   64.182   8.2365   30.551   6.4945  ?    22.903   10.662   35.062   8.1890   56.469   14.115   71.894   8.4920 -15.42546 16.47295     ? 
1 1 1    7    1   43 o   99.226   5.5037   66.834   7.3202  ?    64.508   10.399   69.120   10.307   97.488   7.9524  100.964   7.6107 -3.475510 11.00745     ? 
1 1 1    7    1   44 o   86.373   5.8784   51.068   6.7429  ?    42.751   9.5012   59.508   9.5710   79.146   8.9500   93.601   7.6235 -14.45502 11.75675     ? 
1 1 1    7    1   45 o   78.448   6.0267   42.036   6.3402  ?    40.919   8.8997   43.187   9.0346   77.381   8.5747   79.514   8.4711 -2.133102 12.05340     ? 
1 1 1    7    1   46 o  113.249   5.3313   87.630   8.0597  ?    97.957   11.453   77.499   11.344  119.974   7.1171  106.524   7.9396 13.45070 10.66257     ? 
1 1 1    7    1   47 o  118.348   6.0584   96.005   9.6147  ?    93.914   13.630   98.076   13.564  117.031   8.6832  119.665   8.4511 -2.634308 12.11687     ? 
1 1 1    7    1   48 o   31.090   7.7187   4.3044   4.6091  ?    11.123   6.4786  -2.6841   6.5586   39.339   11.532   22.841   10.263 16.49724 15.43748     ? 
1 1 1    7    1   49 o   59.808   9.5108   27.690   7.5928  ?    33.688   9.9229   19.218   11.793   69.145   10.699   50.471   15.727 18.67390 19.02151     ? 
1 1 1    7    1   50 o   50.112   8.2815   18.368   5.5995  ?    26.172   8.3111   11.881   7.5774   59.930   10.733   40.294   12.615 19.63627 16.56305     ? 
1 1 1    7    1   51 o   83.212   6.7819   49.798   7.4095  ?    43.479   11.184   54.741   9.8919   77.895   10.704   88.529   8.3305 -10.63408 13.56376     ? 
1 1 1    7    1   52 o   88.195   7.5423   58.254   8.1217  ?    62.843   9.9377   49.023   14.094   95.017   7.7976   81.372   12.913 13.64536 15.08456     ? 
1 1 1    7    1   53 f   31.839   8.4007   6.0795   4.7075  ?    4.8833   5.9770   8.0338   7.6400   29.080   11.068   34.598   12.641 -5.517792 16.80143     ? 
1 1 1    7    1   54 o   16.346   5.6290  -9.3538   3.9875  ?   -6.0367   4.9959 -15.1754   6.6185   16.706   7.9753   15.987   7.9459 0.7195215 11.25802     ? 
1 1 1    7    1   55 o   20.828   6.6106  -2.9382   4.0612  ?   -7.6670   5.8069   1.5891   5.6818   17.405   8.3842   24.251   10.223 -6.845961 13.22125     ? 
1 1 1    7    1   56 o   19.028   6.3884  -6.0086   4.4096  ?   -6.7599   6.1574  -5.2176   6.3179   18.429   8.8131   19.626   9.2508 -1.197981 12.77689     ? 
1 1 1    7    1   57 o   28.939   8.2957   4.5849   5.1412  ?    1.5591   7.2856   7.5862   7.2560   25.889   11.255   31.989   12.190 -6.099731 16.59150     ? 
1 1 1    7    2    0 o  725.654   9.7836  3537.49   95.147  270.000  3514.18  134.333  3560.95  134.783  723.251   13.859  728.057   13.813 -0.000000 0.000000  1.00 
1 1 1    7    2    1 o  547.217   5.8704  2009.14   43.087   65.000  2020.52   61.015  1997.81   60.855  548.764   8.2894  545.671   8.3146 3.092712 11.74085  0.97 
1 1 1    7    2    2 o  436.204   5.4916  1281.07   31.110   43.200  1294.81   39.459  1258.50   50.571  439.329   6.6963  433.080   8.7058 6.248962 10.98324  0.91 
1 1 1    7    2    3 o  360.189   5.3608  870.622   25.632  278.200  869.028   39.143  871.819   33.915  359.889   8.1090  360.488   7.0142 -0.5984497 10.72169  0.64 
1 1 1    7    2    4 o  405.023   5.5876  1102.26   30.033  226.300  1089.57   45.802  1111.83   39.779  402.960   8.4741  407.085   7.2852 -4.125366 11.17514  0.87 
1 1 1    7    2    5 o  604.293   6.6926  2442.22   53.665  155.600  2508.13   82.630  2394.13   70.576  611.291   10.078  597.295   8.8093 13.99597 13.38524  0.97 
1 1 1    7    2    6 o  658.001   10.495  2973.57   74.104   18.200  2802.86  163.120  3017.96   83.183  645.437   18.842  670.565   9.2484 -25.12848 20.98950  0.97 
1 1 1    7    2    7 o  536.016   7.5208  1929.32   52.975  106.000  1928.15   83.760  1930.11   68.391  535.816   11.655  536.216   9.5090 -0.3997192 15.04158  0.92 
1 1 1    7    2    8 o  265.256   4.9953  472.150   17.594  208.900  472.272   26.853  472.058   23.289  265.274   7.5470  265.237   6.5462 0.3701782E-01 9.990530  0.90 
1 1 1    7    2    9 o  524.534   6.6702  1847.54   46.928  279.900  1860.54   66.451  1834.61   66.282  526.376   9.4119  522.691   9.4542 3.684998 13.34041  0.95 
1 1 1    7    2   10 o  814.017   9.7062  4475.18  103.859  334.400  4547.14  134.731  4369.80  163.045  822.382   12.214  805.652   15.088 16.73004 19.41239  0.98 
1 1 1    7    2   11 o  642.914   6.9611  2780.73   59.415  311.400  2801.98   78.771  2752.68   90.495  645.856   9.0930  639.971   10.542 5.885132 13.92210  0.99 
1 1 1    7    2   12 o  567.785   6.5072  2169.10   49.047  168.500  2187.55   65.023  2144.75   74.706  570.669   8.4949  564.902   9.8596 5.767212 13.01442  0.97 
1 1 1    7    2   13 o  143.273   5.2288  133.841   9.5911  110.500  125.251   11.744  151.040   16.618  136.594   6.4102  149.951   8.2626 -13.35631 10.45765  0.93 
1 1 1    7    2   14 o  162.259   4.4239  176.743   9.6267  315.300  180.294   13.629  173.208   13.599  163.887   6.2002  160.631   6.3118 3.255432 8.847700  0.46 
1 1 1    7    2   15 o  627.924   6.3664  2649.87   53.618  132.200  2680.28   76.083  2619.86   75.575  631.506   8.9822  624.342   9.0246 7.164429 12.73281  0.98 
1 1 1    7    2   16 o  215.232   4.5470  311.030   13.126  167.600  306.890   18.550  315.182   18.576  213.796   6.4688  216.668   6.3920 -2.871780 9.094089  0.48 
1 1 1    7    2   17 o  254.247   4.6649  433.952   15.908  150.300  428.747   22.470  439.183   22.524  252.717   6.6289  255.777   6.5654 -3.059723 9.329846  0.95 
1 1 1    7    2   18 o  135.345   4.4765  123.018   8.1178  162.200  115.945   11.440  130.191   11.521  131.422   6.4901  139.268   6.1673 -7.846481 8.953069  0.61 
1 1 1    7    2   19 o  126.820   5.4934  109.447   8.8006  117.500  112.473   10.847  103.616   15.055  129.449   6.2472  124.191   9.0378 5.257576 10.98674  0.63 
1 1 1    7    2   20 o  217.133   5.7272  324.585   15.609  192.400  341.080   19.249  292.915   26.672  225.439   6.3658  208.827   9.5225 16.61253 11.45437  0.45 
1 1 1    7    2   21 o  284.469   5.8572  542.128   21.070   3.3000  539.826   25.780  546.761   36.568  283.611   6.7769  285.326   9.5552 -1.714691 11.71443  0.93 
1 1 1    7    2   22 o  490.291   6.5241  1614.22   42.902  114.300  1635.99   60.865  1592.73   60.482  493.578   9.1937  487.004   9.2592 6.573151 13.04823  0.98 
1 1 1    7    2   23 o  656.374   7.5739  2894.44   66.679  149.000  2904.22   94.511  2884.75   94.088  657.477   10.717  655.271   10.705 2.206055 15.14776  0.97 
1 1 1    7    2   24 o  442.506   5.8800  1318.57   34.520  301.000  1343.09   45.810  1286.35   52.510  447.316   7.6352  437.695   8.9443 9.620850 11.75990  0.98 
1 1 1    7    2   25 f  249.114   5.7114  414.543   18.061  325.600  422.988   31.194  410.284   22.152  250.973   9.2665  247.255   6.6794 3.718338 11.42290  0.93 
1 1 1    7    2   26 o  440.159   5.4287  1300.62   32.049   6.8000  1316.22   45.465  1285.21   45.184  442.784   7.6553  437.533   7.6992 5.250793 10.85736  0.83 
1 1 1    7    2   27 o  876.496   8.5657  5159.34   99.644   8.5000  5115.52  131.462  5218.50  152.761  872.303   11.236  880.690   12.932 -8.386963 17.13131  0.99 
1 1 1    7    2   28 o  137.090   4.8568  126.160   8.9306  345.000  126.769   12.628  125.550   12.632  137.422   6.8509  136.759   6.8862 0.6625061 9.713624  0.68 
1 1 1    7    2   29 o  445.500   5.4780  1332.74   32.730  300.100  1358.38   46.474  1307.51   46.104  449.754   7.7039  441.246   7.7899 8.507904 10.95591  0.97 
1 1 1    7    2   30 o  233.276   4.7622  365.390   14.900   69.800  367.447   21.082  363.337   21.062  233.933   6.7189  232.620   6.7505 1.313431 9.524368  0.90 
1 1 1    7    2   31 o  562.364   6.0711  2125.16   45.793  326.400  2136.89   64.836  2113.48   64.688  563.914   8.5720  560.813   8.5996 3.101013 12.14214  0.98 
1 1 1    7    2   32 o  836.227   7.7106  4708.58   86.484  351.700  4707.89  122.299  4709.27  122.315  836.166   10.905  836.289   10.904 -0.1221924 15.42119  0.99 
1 1 1    7    2   33 o  211.130   4.8215  299.447   13.654   94.700  298.215   19.318  300.677   19.301  210.695   6.8356  211.565   6.8016 -0.8693695 9.643007  0.94 
1 1 1    7    2   34 o   96.071   5.7714   62.663   7.3212  122.000   58.403   11.172   65.869   9.6926   93.154   8.9413   98.988   7.3001 -5.833618 11.54290  0.81 
1 1 1    7    2   35 o  279.959   6.3226  525.239   23.283  ?   540.420   36.955  515.247   29.982  283.194   9.7289  276.724   8.0776 6.470001 12.64510     ? 
1 1 1    7    2   36 o  155.477   5.6224  162.713   11.685  ?   181.230   16.780  145.276   16.283  164.089   7.6239  146.867   8.2657 17.22197 11.24483     ? 
1 1 1    7    2   37 o   54.693   9.4037   20.975   6.8012  ?    19.696   9.1134   22.582   10.218   52.843   12.957   56.543   13.632 -3.699432 18.80739     ? 
1 1 1    7    2   38 o   95.221   6.4320   60.774   7.8024  ?    62.792   13.408   59.740   9.5941   96.302   10.380   94.140   7.5981 2.162056 12.86403     ? 
1 1 1    7    2   39 o   53.313   7.3644   20.157   5.1084  ?    13.222   7.2558   26.974   7.1935   43.435   12.038   63.191   8.4871 -19.75576 14.72874     ? 
1 1 1    7    2   40 o  256.914   5.3070  446.309   18.094  ?   450.147   23.969  441.224   27.587  258.331   6.9175  255.497   8.0501 2.833496 10.61395     ? 
1 1 1    7    2   41 o   24.045   6.6309  -0.2403   3.6526  ?   -6.7097   5.1978   6.0712   5.1340   17.186   8.1849   30.905   10.435 -13.71941 13.26182     ? 
1 1 1    7    2   42 o  205.372   4.8611  285.045   13.384  ?   296.220   18.990  274.013   18.867  209.398   6.7612  201.346   6.9862 8.051834 9.722196     ? 
1 1 1    7    2   43 f  109.018   5.2744   80.566   7.7099  ?    77.854   10.857   83.324   10.950  107.152   7.5544  110.884   7.3626 -3.731239 10.54876     ? 
1 1 1    7    2   44 o  315.511   5.1104  675.300   21.605  ?   716.457   30.817  635.519   30.298  325.043   7.0686  305.979   7.3824 19.06314 10.22077     ? 
1 1 1    7    2   45 o  184.281   4.9426  230.692   12.207  ?   242.049   17.318  219.478   17.209  188.839   6.8374  179.722   7.1391 9.117081 9.885158     ? 
1 1 1    7    2   46 o  151.449   5.0438  156.165   10.242  ?   161.795   14.543  150.624   14.427  154.190   7.0318  148.709   7.2329 5.481186 10.08765     ? 
1 1 1    7    2   47 o  167.763   6.4652  195.124   14.215  ?   184.822   22.276  202.201   18.463  163.518   10.157  172.007   8.0025 -8.488663 12.93038     ? 
1 1 1    7    2   48 o   79.255   6.5112   43.683   6.8479  ?    41.828   10.332   45.136   9.1450   77.547   9.9333   80.964   8.4211 -3.416916 13.02248     ? 
1 1 1    7    2   49 o  113.793   7.8728   91.643   11.970  ?   101.830   17.105   81.868   16.755  120.269   10.604  107.318   11.640 12.95074 15.74563     ? 
1 1 1    7    2   50 o   42.527   8.6557   13.966   5.9084  ?    3.1795   9.6072   20.528   7.4929   32.232   13.420   52.821   10.936 -20.58927 17.31132     ? 
1 1 1    7    2   51 o   26.754   7.5521   1.8999   4.3978  ?   -2.7769   6.2914   6.3686   6.1498   21.970   9.9444   31.537   11.369 -9.567665 15.10419     ? 
1 1 1    7    2   52 o   36.928   8.4165   9.9343   5.1624  ?    14.221   6.6207   3.2869   8.2451   43.517   11.258   30.338   12.515 13.17824 16.83295     ? 
1 1 1    7    2   53 o   86.267   6.0553   52.392   6.9893  ?    49.215   9.4871   56.163   10.336   83.466   8.4742   89.068   8.6518 -5.601982 12.11056     ? 
1 1 1    7    2   54 o   20.673   6.6919  -4.0077   4.2508  ?   -7.1883   5.8342  -0.4091   6.2059   17.875   8.5565   23.472   10.291 -5.596823 13.38386     ? 
1 1 1    7    2   55 o   47.153   8.5041   17.801   5.3952  ?    18.453   7.7303   17.181   7.5335   48.007   12.029   46.300   12.024 1.707684 17.00828     ? 
1 1 1    7    2   56 o   32.015   8.3333   6.4662   5.1317  ?    0.7504   7.2085   12.340   7.3072   25.381   11.111   38.648   12.422 -13.26636 16.66652     ? 
1 1 1    7    2   57 o   30.320   8.5521   6.1260   5.2379  ?    5.9712   7.3472   6.2859   7.4693   30.107   12.033   30.533   12.155 -0.4259205 17.10410     ? 
1 1 1    7    3    0 o   62.384   8.5879   28.189   6.0979  270.000   26.714   7.4922   31.084   10.496   60.784   10.004   63.984   13.961 0.000000 0.000000  0.32 
1 1 1    7    3    1 o   60.290   5.0103   24.407   4.0475   74.500   23.207   5.7382   25.595   5.7100   58.813   7.2740   61.767   6.8922 -2.953682 10.02061  0.48 
1 1 1    7    3    2 o  400.539   5.9280  1076.49   31.848   27.100  1080.74   45.102  1072.27   44.977  401.327   8.3787  399.750   8.3883 1.576965 11.85606  0.95 
1 1 1    7    3    3 o  367.477   6.0930  901.059   28.338  308.000  921.510   49.267  890.948   34.643  370.540   9.9128  364.413   7.0876 6.127869 12.18599  0.97 
1 1 1    7    3    4 o  299.737   5.7894  603.360   21.957   81.100  601.379   37.954  604.357   26.918  299.338   9.4531  300.135   6.6866 -0.7970276 11.57889  0.94 
1 1 1    7    3    5 f   66.586   4.7388   29.880   4.1859  240.800   28.787   6.3462   30.722   5.5691   65.501   7.2234   67.671   6.1356 -2.170181 9.477532  0.61 
1 1 1    7    3    6 o  491.174   6.0380  1618.48   39.374  138.300  1614.42   52.068  1623.91   60.173  490.481   7.9146  491.868   9.1207 -1.387085 12.07592  0.92 
1 1 1    7    3    7 o  196.032   4.7861  257.279   12.461   46.300  261.959   19.080  253.797   16.456  197.576   7.1996  194.488   6.3081 3.088089 9.572155  0.82 
1 1 1    7    3    8 o  237.767   4.9440  381.164   15.570   27.500  367.586   23.755  391.389   20.615  234.024   7.5679  241.510   6.3640 -7.486298 9.888048  0.82 
1 1 1    7    3    9 o  262.654   4.6301  462.980   16.312  147.000  463.357   23.077  462.604   23.059  262.761   6.5479  262.547   6.5480 0.2135010 9.260158  0.93 
1 1 1    7    3   10 o  375.318   5.8476  945.895   29.437  189.100  949.113   41.584  942.662   41.676  375.959   8.2464  374.677   8.2929 1.282379 11.69511  0.94 
1 1 1    7    3   11 o  272.273   5.0594  499.237   18.270  171.800  486.998   27.824  508.515   24.225  269.307   7.7026  275.239   6.5620 -5.931763 10.11881  0.85 
1 1 1    7    3   12 o  556.944   6.4377  2084.85   47.600  249.700  2088.42   63.004  2080.12   72.655  557.576   8.4244  556.313   9.7369 1.262878 12.87550  0.93 
1 1 1    7    3   13 o  286.691   5.1196  553.628   19.469  315.900  564.119   25.826  539.817   29.631  289.875   6.6423  283.507   7.7923 6.368286 10.23912  0.91 
1 1 1    7    3   14 o   98.124   4.8381   65.136   6.2733   74.000   67.813   8.2934   61.556   9.5910  100.509   6.1518   95.739   7.4688 4.770287 9.676139  0.85 
1 1 1    7    3   15 o  567.926   6.0323  2167.45   45.952  178.800  2161.83   64.952  2173.08   65.019  567.188   8.5377  568.664   8.5244 -1.475769 12.06468  0.94 
1 1 1    7    3   16 o  152.442   5.3717  155.322   10.411  322.800  158.444   17.921  153.731   12.791  153.558   8.7009  151.326   6.3020 2.232132 10.74346  0.74 
1 1 1    7    3   17 f  785.485   7.3299  4147.70   77.224  206.300  4119.80  108.990  4175.83  109.435  782.829   10.380  788.140   10.352 -5.310791 14.65979  0.99 
1 1 1    7    3   18 o  398.999   5.1975  1068.97   27.813  251.700  1050.46   39.211  1087.72   39.458  395.519   7.3913  402.479   7.3092 -6.959442 10.39497  0.97 
1 1 1    7    3   19 o  562.787   6.0124  2127.10   45.385  150.700  2107.92   64.033  2146.47   64.335  560.235   8.5213  565.339   8.4843 -5.102966 12.02481  0.99 
1 1 1    7    3   20 o  350.909   6.1262  828.734   27.197   41.500  832.593   33.366  821.095   46.949  352.201   7.0630  349.616   10.012 2.585022 12.25236  0.56 
1 1 1    7    3   21 o  218.697   4.9809  322.344   14.437  132.900  330.248   19.135  311.897   21.997  221.837   6.4307  215.558   7.6081 6.279053 9.961843  0.80 
1 1 1    7    3   22 o  448.323   6.2792  1349.66   37.753  105.500  1319.16   53.263  1380.45   53.520  443.228   8.9593  453.418   8.8002 -10.18997 12.55843  0.94 
1 1 1    7    3   23 o  243.788   5.0303  395.884   16.294  177.700  420.039   25.102  378.296   21.420  250.156   7.4813  237.420   6.7264 12.73581 10.06051  0.87 
1 1 1    7    3   24 o  898.628   9.3246  5429.75  112.392   64.100  5434.83  158.850  5424.65  159.043  899.052   13.173  898.204   13.201 0.8470459 18.64924  0.99 
1 1 1    7    3   25 o  497.456   6.1272  1650.54   40.469  298.900  1588.20   53.132  1736.67   62.456  486.378   8.1444  508.533   9.1564 -22.15515 12.25444  0.94 
1 1 1    7    3   26 o  289.330   5.2843  565.532   20.252  169.000  537.523   30.752  586.984   26.912  282.938   8.1031  295.722   6.7849 -12.78387 10.56860  0.73 
1 1 1    7    3   27 o  217.577   5.0436  315.034   14.602  293.400  338.961   22.388  297.322   19.263  224.695   7.4285  210.460   6.8240 14.23560 10.08714  0.83 
1 1 1    7    3   28 o  692.702   7.8466  3226.03   72.904   63.900  3229.26  103.161  3222.81  103.042  693.048   11.098  692.355   11.096 0.6928101 15.69314  0.98 
1 1 1    7    3   29 o  171.864   5.1236  197.831   11.699  130.900  201.927   17.896  194.775   15.460  173.400   7.6947  170.328   6.7672 3.072006 10.24713  0.87 
1 1 1    7    3   30 o  576.760   6.1548  2235.35   47.613  127.600  2218.70   67.245  2252.10   67.426  574.602   8.7251  578.917   8.6834 -4.314209 12.30969  0.98 
1 1 1    7    3   31 o  152.135   4.8676  155.478   9.9237  293.700  163.917   14.090  147.171   13.979  156.238   6.7234  148.033   7.0405 8.204971 9.735150  0.90 
1 1 1    7    3   32 o  345.448   5.1024  801.722   23.642  198.400  804.630   33.469  798.827   33.401  346.074   7.2101  344.823   7.2216 1.251099 10.20477  0.92 
1 1 1    7    3   33 o  137.988   5.0248  128.388   9.2353  341.900  110.268   12.989  146.915   13.134  128.089   7.5601  147.887   6.6213 -19.79720 10.04969  0.71 
1 1 1    7    3   34 o   75.339   5.8710   38.182   5.9308  335.100   39.478   8.4226   36.907   8.3528   76.609   8.1967   74.068   8.4077 2.541924 11.74206  0.70 
1 1 1    7    3   35 o  292.836   5.7112  577.079   22.431  ?   567.068   31.651  587.181   31.793  290.278   8.1291  295.394   8.0244 -5.115967 11.42246     ? 
1 1 1    7    3   36 o  206.536   5.2178  289.004   14.293  ?   301.873   19.104  272.641   21.541  211.855   6.7229  201.218   7.9814 10.63733 10.43553     ? 
1 1 1    7    3   37 o  575.734   7.1734  2239.31   55.389  ?   2284.40   78.807  2195.30   77.866  581.477   10.104  569.992   10.185 11.48547 14.34673     ? 
1 1 1    7    3   38 o   55.118   7.7956   21.008   5.5253  ?    24.044   8.4553   18.747   7.2994   58.595   11.166   51.640   10.882 6.955276 15.59125     ? 
1 1 1    7    3   39 o   75.588   6.2339   38.167   6.2792  ?    42.834   9.5665   34.635   8.3231   79.589   8.9614   71.587   8.6682 8.002472 12.46771     ? 
1 1 1    7    3   40 o  128.436   5.0094  111.318   8.6176  ?   119.173   12.286  103.710   12.090  132.917   6.8914  123.954   7.2721 8.963341 10.01874     ? 
1 1 1    7    3   41 o  230.521   5.2392  358.870   16.047  ?   357.238   21.264  361.030   24.457  230.031   6.8917  231.010   7.8932 -0.9790039 10.47845     ? 
1 1 1    7    3   42 o  144.033   4.9366  140.245   9.5359  ?   142.783   13.498  137.717   13.474  145.343   6.9240  142.723   7.0382 2.620361 9.873132     ? 
1 1 1    7    3   43 o   62.410   7.0659   27.624   5.5773  ?    36.143   7.9165   19.229   7.8587   72.938   8.0920   51.883   11.586 21.05464 14.13177     ? 
1 1 1    7    3   44 o  104.054   5.4953   74.144   7.6041  ?    64.123   10.873   83.738   10.639   97.011   8.3559  111.096   7.1394 -14.08492 10.99056     ? 
1 1 1    7    3   45 o   72.978   6.3190   36.457   6.1851  ?    36.564   8.7921   36.351   8.7026   73.079   8.9696   72.877   8.9030 0.2023544 12.63790     ? 
1 1 1    7    3   46 o   70.375   6.8350   35.444   6.0112  ?    46.655   8.5020   24.238   8.5001   82.665   7.6679   58.086   11.317 24.57870 13.67005     ? 
1 1 1    7    3   47 o   50.239   8.8193   18.444   5.9745  ?    14.822   8.4959   21.988   8.4034   45.303   13.185   55.176   11.717 -9.873257 17.63860     ? 
1 1 1    7    3   48 o   45.248   8.6864   14.655   5.4774  ?    10.886   7.3603   19.334   8.2000   39.210   12.453   51.287   12.113 -12.07743 17.37283     ? 
1 1 1    7    3   49 o   82.318   7.5028   47.953   8.1970  ?    55.825   11.629   40.180   11.556   89.391   9.6988   75.246   11.450 14.14429 15.00566     ? 
1 1 1    7    3   50 o   30.841   8.4287   5.0539   4.9387  ?    4.1113   7.5861   5.7473   6.5064   30.526   12.218   31.155   11.615 -0.6288433 16.85743     ? 
1 1 1    7    3   51 o   26.413   7.7351   1.4897   4.6648  ?   -2.6913   7.1776   4.5470   6.1378   23.720   10.690   29.105   11.183 -5.384668 15.47013     ? 
1 1 1    7    3   52 o   34.567   8.7965   7.9207   5.0941  ?    7.6727   6.4529   8.3309   8.2989   33.478   11.685   35.656   13.152 -2.177704 17.59301     ? 
1 1 1    7    3   53 o   28.881   8.0790   4.0752   4.6765  ?    5.4587   6.4895   2.5805   6.7450   30.373   11.539   27.389   11.310 2.984558 16.15806     ? 
1 1 1    7    3   54 o   33.981   8.3513   8.0449   4.9587  ?    3.3231   7.4123   11.870   6.6713   28.762   11.865   39.200   11.756 -10.43771 16.70251     ? 
1 1 1    7    3   55 o   19.713   6.5827  -5.5932   4.4830  ?   -6.4518   7.0606  -5.0134   5.8026   20.487   9.6940   18.939   8.9080 1.548307 13.16536     ? 
1 1 1    7    3   56 o   40.498   8.5920   13.653   5.2905  ?    8.8528   7.6993   17.948   7.2819   34.088   12.649   46.907   11.631 -12.81824 17.18398     ? 
1 1 1    7    3   57 o   30.965   8.1317   5.5001   5.0915  ?    13.150   7.3601  -1.5203   7.0509   38.953   12.462   22.977   10.450 15.97626 16.26342     ? 
1 1 1    7    4    0 o  419.974   7.4144  1185.52   41.702   90.000  1159.76   58.680  1211.82   59.276  415.349   10.548  424.599   10.422 0.000000 0.000000  1.00 
1 1 1    7    4    1 o  345.600   4.9001  801.348   22.714  255.200  795.508   32.092  807.210   32.154  344.338   6.9484  346.862   6.9112 -2.524139 9.800256  0.93 
1 1 1    7    4    2 o  404.317   5.5726  1097.27   29.924   58.700  1099.39   39.661  1094.46   45.596  404.787   7.3048  403.847   8.4176 0.9403076 11.14522  0.83 
1 1 1    7    4    3 o  517.001   5.7222  1793.61   39.677  192.100  1761.92   55.945  1825.69   56.280  512.404   8.1401  521.598   8.0445 -9.194153 11.44439  0.94 
1 1 1    7    4    4 o  437.837   6.1487  1286.59   36.109   11.400  1291.12   51.145  1282.08   50.988  438.606   8.6937  437.069   8.6975 1.537323 12.29741  0.97 
1 1 1    7    4    5 o  489.852   6.8285  1610.38   42.329   64.600  1609.33   51.873  1612.47   73.230  489.696   7.8975  490.008   11.142 -0.3121643 13.65707  0.94 
1 1 1    7    4    6 o  516.114   6.1702  1783.36   42.279  158.800  1755.61   55.741  1820.95   64.877  511.431   8.1257  520.796   9.2875 -9.365570 12.34038  0.61 
1 1 1    7    4    7 o  347.460   4.9334  810.214   22.991  322.600  802.431   32.468  818.042   32.561  345.786   7.0004  349.134   6.9532 -3.348877 9.866760  0.90 
1 1 1    7    4    8 o  390.743   5.5248  1023.23   28.659  181.500  1036.85   43.914  1013.12   37.824  392.979   8.3312  388.508   7.2585 4.471466 11.04963  0.80 
1 1 1    7    4    9 o  466.421   5.4779  1460.54   34.269   25.200  1445.17   48.367  1476.04   48.561  463.955   7.7723  468.887   7.7214 -4.932007 10.95572  0.93 
1 1 1    7    4   10 o  250.253   5.6582  423.017   17.880   87.500  427.987   21.935  413.174   30.868  252.512   6.4763  247.993   9.2800 4.519821 11.31641  0.84 
1 1 1    7    4   11 o  508.812   6.1451  1731.31   41.496  303.200  1687.01   54.533  1792.25   63.954  501.171   8.1124  516.453   9.2324 -15.28183 12.29017  0.96 
1 1 1    7    4   12 o  160.674   5.0919  173.506   10.957  142.600  162.454   15.483  184.596   15.510  155.537   7.4214  165.811   6.9737 -10.27361 10.18378  0.85 
1 1 1    7    4   13 o  242.433   4.5917  394.564   14.931  236.700  394.982   21.127  394.148   21.104  242.561   6.4938  242.305   6.4935 0.2561340 9.183430  0.90 
1 1 1    7    4   14 o  114.142   4.7863   87.746   7.2429   24.100   89.307   9.5904   85.674   11.050  115.338   6.1992  112.946   7.2940 2.392586 9.572526  0.83 
1 1 1    7    4   15 o  538.343   6.3384  1947.13   45.304  242.200  1942.64   59.921  1953.12   69.217  537.701   8.3084  538.984   9.5745 -1.283325 12.67671  0.96 
1 1 1    7    4   16 o  267.074   4.6821  478.860   16.771  209.000  472.157   23.694  485.590   23.743  265.200   6.6610  268.949   6.5816 -3.749237 9.364144  0.89 
1 1 1    7    4   17 o  382.387   5.5461  985.086   28.146   26.000  959.779   42.740  1004.47   37.400  377.995   8.4300  386.779   7.2092 -8.783569 11.09224  0.92 
1 1 1    7    4   18 o  102.233   4.5119   70.201   6.1829   71.900   67.838   8.7924   72.511   8.6963  100.528   6.5207  103.937   6.2379 -3.408859 9.023894  0.27 
1 1 1    7    4   19 o  311.091   4.8511  649.579   20.242  167.700  653.254   28.670  645.927   28.583  311.969   6.8517  310.213   6.8694 1.755249 9.702281  0.93 
1 1 1    7    4   20 o  752.343   8.2320  3804.17   83.070  196.100  3791.61  117.341  3816.79  117.617  751.098   11.647  753.589   11.636 -2.490662 16.46399  0.98 
1 1 1    7    4   21 o  841.471   8.8821  4760.04  100.245   48.700  4813.31  142.356  4707.64  141.188  846.143   12.543  836.797   12.579 9.345947 17.76419  0.99 
1 1 1    7    4   22 o   95.066   7.7382   61.235   7.6146   15.400   59.918   17.742   61.533   8.4305   94.377   14.015   95.755   6.5640 -1.377686 15.47643  0.59 
1 1 1    7    4   23 o  205.504   7.6239  295.125   16.473  218.200  265.487   36.796  302.554   18.422  198.676   13.808  212.332   6.4685 -13.65628 15.24789  0.77 
1 1 1    7    4   24 o  427.191   6.1836  1225.20   35.430   1.0000  1210.15   49.888  1240.52   50.326  424.543   8.7609  429.840   8.7289 -5.296356 12.36715  0.89 
1 1 1    7    4   25 o  533.277   5.8934  1909.43   42.154   95.000  1908.41   59.586  1910.46   59.644  533.134   8.3326  533.420   8.3363 -0.2857666 11.78674  0.96 
1 1 1    7    4   26 o  559.325   6.5075  2099.29   48.315   24.000  2116.22   73.972  2086.69   63.805  561.228   9.8267  557.422   8.5338 3.805847 13.01494  0.98 
1 1 1    7    4   27 o  619.419   6.8968  2584.85   56.735  180.500  2629.67   75.500  2526.70   85.992  625.690   8.9963  613.148   10.456 12.54236 13.79352  0.98 
1 1 1    7    4   28 o  260.896   5.2455  460.582   18.120  256.300  482.530   24.125  432.178   27.445  268.110   6.7086  253.683   8.0657 14.42674 10.49097  0.95 
1 1 1    7    4   29 o  125.794   4.9005  106.253   8.2680  300.400  107.787   11.706  104.726   11.680  126.701   6.8879  124.887   6.9726 1.814423 9.801031  0.84 
1 1 1    7    4   30 o  578.007   6.1610  2244.98   47.765   40.500  2243.87   67.552  2246.09   67.549  577.864   8.7154  578.151   8.7106 -0.2868042 12.32205  0.97 
1 1 1    7    4   31 o  306.165   4.9770  629.613   20.438  303.300  634.287   28.926  624.954   28.882  307.302   7.0178  305.030   7.0593 2.271942 9.954058  0.96 
1 1 1    7    4   32 o  293.690   4.9383  579.423   19.451  310.300  567.565   27.458  591.367   27.557  290.669   7.0429  296.710   6.9242 -6.040680 9.876589  0.91 
1 1 1    7    4   33 f  349.967   5.1332  823.131   24.094  240.100  808.813   33.980  837.608   34.168  346.902   7.3029  353.032   7.2157 -6.130249 10.26641  0.95 
1 1 1    7    4   34 o   97.099   5.7743   63.004   7.4736   67.100   59.933   9.9350   67.007   11.343   94.402   7.8463   99.796   8.4739 -5.393501 11.54865  0.86 
1 1 1    7    4   35 o  254.478   6.2584  436.718   20.968  ?   438.830   27.208  433.628   32.904  255.345   7.9440  253.610   9.6728 1.735306 12.51681     ? 
1 1 1    7    4   36 o  162.031   5.3848  179.075   11.481  ?   162.982   17.577  191.051   15.163  155.529   8.4258  168.533   6.7077 -13.00464 10.76968     ? 
1 1 1    7    4   37 o  209.866   5.5728  296.774   15.686  ?   300.559   22.211  293.008   22.156  211.206   7.8403  208.526   7.9216 2.680130 11.14550     ? 
1 1 1    7    4   38 o  321.896   5.0513  698.234   21.809  ?   703.641   30.944  692.897   30.743  323.135   7.1395  320.657   7.1478 2.478271 10.10266     ? 
1 1 1    7    4   39 o   40.530   8.5821   10.949   5.0115  ?    13.930   7.7639   8.8197   6.5615   44.572   12.487   36.489   11.776 8.082829 17.16418     ? 
1 1 1    7    4   40 o  243.354   4.8625  399.497   15.872  ?   400.951   22.464  398.048   22.428  243.797   6.8697  242.910   6.8836 0.8871155 9.725060     ? 
1 1 1    7    4   41 o   54.976   7.4990   21.292   5.3459  ?    23.188   7.1339   18.863   8.0733   58.448   9.0998   51.505   11.922 6.943604 14.99803     ? 
1 1 1    7    4   42 o   91.461   5.5023   56.621   6.7375  ?    61.550   9.6839   51.997   9.3799   95.340   7.5727   87.582   7.9847 7.757675 11.00462     ? 
1 1 1    7    4   43 o   50.887   7.4163   18.593   5.0023  ?    11.067   7.0843   26.077   7.0645   39.875   12.149   61.899   8.5089 -22.02343 14.83258     ? 
1 1 1    7    4   44 o  106.960   6.5339   76.472   9.2618  ?    94.186   14.355   63.839   12.123  117.354   9.1195   96.566   9.3595 20.78799 13.06777     ? 
1 1 1    7    4   45 o   72.723   6.2721   36.318   6.0789  ?    41.146   8.6266   31.555   8.5675   77.634   8.2844   67.811   9.4195 9.822372 12.54428     ? 
1 1 1    7    4   46 o  142.948   5.0959  139.315   9.7649  ?   144.893   13.818  133.751   13.801  145.852   7.0635  140.044   7.3471 5.808258 10.19187     ? 
1 1 1    7    4   47 o  116.951   6.1614   93.941   9.6574  ?    90.349   13.722   97.466   13.594  114.670   8.9219  119.233   8.5000 -4.562347 12.32272     ? 
1 1 1    7    4   48 o   58.667   8.0335   25.001   6.0638  ?    25.015   8.1602   24.984   9.0615   58.909   10.723   58.425   11.966 0.4840088 16.06709     ? 
1 1 1    7    4   49 o   53.081   9.9213   19.761   7.3694  ?    31.438   11.668   12.013   9.5050   64.702   13.863   41.461   14.197 23.24025 19.84256     ? 
1 1 1    7    4   50 o   65.076   7.2279   29.699   6.2628  ?    33.484   9.5915   26.886   8.2689   68.569   10.429   61.584   10.010 6.984837 14.45580     ? 
1 1 1    7    4   51 o   35.533   9.0290   7.6089   5.5094  ?    12.067   8.6296   4.5416   7.1582   40.672   13.527   30.394   11.963 10.27792 18.05794     ? 
1 1 1    7    4   52 o   58.898   7.6624   25.883   5.8424  ?    29.669   8.0176   21.597   8.5311   64.629   9.2490   53.167   12.219 11.46184 15.32481     ? 
1 1 1    7    4   53 o   11.343   4.0378 -10.0527   2.5677  ?   -7.6803   3.0380 -15.9861   4.8045   10.657   5.3108   12.028   6.0836 -1.371308 8.075581     ? 
1 1 1    7    4   54 o   32.506   8.5936   6.5538   5.3466  ?    1.7100   7.8944   10.658   7.2670   27.751   11.886   37.261   12.414 -9.509600 17.18729     ? 
1 1 1    7    4   55 o   39.997   8.8724   12.719   5.3400  ?    15.492   7.8317   10.310   7.3000   43.576   12.652   36.417   12.442 7.159119 17.74481     ? 
1 1 1    7    4   56 o   30.223   8.4842   5.7061   5.1376  ?    5.1749   7.3605   6.2108   7.1744   29.733   11.987   30.713   12.010 -0.9798870 16.96836     ? 
1 1 1    7    4   57 o   36.675   8.9809   11.678   5.4589  ?    9.3853   7.7568   13.928   7.6838   33.751   12.662   39.599   12.740 -5.847847 17.96184     ? 
1 1 1    7    5    0 o  570.303   8.5027  2185.79   64.975  270.000  2174.20   91.714  2197.47   92.064  568.782   12.034  571.823   12.015 0.000000 0.000000  1.00 
1 1 1    7    5    1 o  657.552   7.0298  2899.63   61.352  128.100  2924.28   93.984  2881.32   80.989  659.936   10.618  655.167   9.2161 4.768311 14.05957  0.97 
1 1 1    7    5    2 o  478.597   5.9627  1536.85   37.859   64.300  1540.77   58.019  1533.95   49.960  479.100   9.0286  478.094   7.7909 1.006317 11.92534  0.98 
1 1 1    7    5    3 o  1335.20   11.912 11982.43  211.040  155.200 12086.95  323.651 11905.13  278.356  1339.94   18.008  1330.45   15.598 9.485352 23.82429  0.99 
1 1 1    7    5    4 o  542.335   6.9137  1963.07   45.369   57.900  2002.48   85.501  1947.63   53.526  545.960   11.676  538.709   7.4078 7.251282 13.82747  0.96 
1 1 1    7    5    5 o  385.552   5.0903  997.623   26.323  113.500  986.668   37.165  1008.65   37.289  383.427   7.2265  387.677   7.1710 -4.249908 10.18066  0.87 
1 1 1    7    5    6 o  346.350   4.9204  805.077   22.858  348.200  812.127   32.383  798.077   32.269  347.862   6.9404  344.838   6.9766 3.023529 9.840809  0.81 
1 1 1    7    5    7 o  287.920   5.0895  556.642   19.449  311.100  555.015   29.713  557.862   25.725  287.533   7.7044  288.306   6.6523 -0.7731628 10.17894  0.91 
1 1 1    7    5    8 o  522.993   6.2387  1838.03   43.306   79.400  1830.06   66.129  1844.00   57.303  521.945   9.4459  524.040   8.1524 -2.094971 12.47750  0.98 
1 1 1    7    5    9 o   94.103   5.4330   60.342   6.4287  352.400   56.882   11.085   62.096   7.8915   92.019   8.9809   96.187   6.1167 -4.168106 10.86604  0.63 
1 1 1    7    5   10 o  276.078   4.6808  511.671   17.333   48.200  512.011   24.520  511.333   24.505  276.169   6.6194  275.986   6.6198 0.1828308 9.361522  0.91 
1 1 1    7    5   11 o  310.275   5.1826  644.779   21.353  177.400  634.902   28.171  658.117   32.737  307.515   6.8298  313.034   7.7969 -5.519226 10.36519  0.71 
1 1 1    7    5   12 o  485.004   6.0257  1577.97   38.800  282.600  1596.37   59.414  1564.30   51.234  487.407   9.0881  482.601   7.9149 4.806183 12.05149  0.97 
1 1 1    7    5   13 o  295.314   5.1311  584.174   20.128  310.400  596.239   30.817  575.198   26.581  297.940   7.7115  292.687   6.7708 5.252686 10.26213  0.90 
1 1 1    7    5   14 f  176.264   4.8096  208.473   11.255  343.500  209.728   17.215  207.535   14.873  176.712   7.2628  175.817   6.3071 0.8949738 9.619152  0.55 
1 1 1    7    5   15 o  211.664   5.8356  301.580   16.233  279.400  297.826   25.581  304.111   21.004  210.523   9.0592  212.805   7.3587 -2.282089 11.67127  0.93 
1 1 1    7    5   16 o  300.214   4.7890  605.064   19.284  281.800  606.541   27.308  603.595   27.236  300.580   6.7734  299.849   6.7721 0.7306824 9.578076  0.81 
1 1 1    7    5   17 f  268.161   4.7024  482.813   16.904  268.700  462.043   23.811  503.920   24.003  262.340   6.7667  273.981   6.5316 -11.64063 9.404837  0.54 
1 1 1    7    5   18 o  318.997   4.8655  683.073   20.818   46.000  686.444   29.469  679.716   29.413  319.783   6.8705  318.211   6.8912 1.572052 9.731000  0.98 
1 1 1    7    5   19 o  293.910   5.1850  581.351   20.219  247.000  590.546   26.815  569.234   30.782  296.631   6.7397  291.190   7.8812 5.441711 10.37000  0.70 
1 1 1    7    5   20 o  426.250   6.5314  1219.96   35.245   19.700  1219.67   43.215  1220.55   60.909  426.266   7.5584  426.233   10.654 0.3274536E-01 13.06280  0.94 
1 1 1    7    5   21 o  634.228   6.4427  2701.15   54.808  127.800  2707.25   77.589  2695.08   77.430  634.942   9.1105  633.513   9.1123 1.428467 12.88549  0.98 
1 1 1    7    5   22 o  458.366   8.7546  1425.06   43.006  158.700  1391.24   95.684  1433.62   48.143  454.600   15.692  462.133   7.7669 -7.532959 17.50918  0.96 
1 1 1    7    5   23 o   92.336   6.4936   60.531   7.5757  348.200   44.725   11.896   71.314   9.8256   81.591   10.870  103.080   7.1066 -21.48916 12.98712  0.75 
1 1 1    7    5   24 o  965.698   9.2330  6287.65  118.418  172.300  6396.45  157.597  6146.57  179.461  975.510   12.045  955.887   13.997 19.62238 18.46598  0.99 
1 1 1    7    5   25 f  564.054   6.5487  2138.50   49.029   98.200  2147.87   64.904  2126.05   74.824  565.556   8.5561  562.552   9.9164 3.004761 13.09738  0.95 
1 1 1    7    5   26 o  254.222   4.7705  433.807   16.267  269.800  436.173   23.053  431.461   22.956  254.913   6.7422  253.532   6.7506 1.380859 9.540916  0.71 
1 1 1    7    5   27 o   88.237   5.9870   53.656   6.8812   58.600   45.151   10.552   59.950   9.0766   81.976   9.5968   94.498   7.1610 -12.52222 11.97404  0.84 
1 1 1    7    5   28 o  439.853   5.4514  1299.19   32.162  129.400  1299.95   45.486  1298.44   45.482  439.980   7.7077  439.725   7.7113 0.2552185 10.90290  0.95 
1 1 1    7    5   29 o  331.219   6.1784  744.410   25.870   92.100  759.373   31.845  715.367   44.366  336.277   7.0602  326.161   10.141 10.11560 12.35687  0.92 
1 1 1    7    5   30 o  461.570   5.5688  1431.10   34.476  336.600  1444.76   48.852  1417.54   48.660  463.767   7.8534  459.373   7.8973 4.393555 11.13752  0.97 
1 1 1    7    5   31 o  403.401   5.3167  1093.39   28.767  337.700  1107.45   40.784  1079.45   40.581  405.987   7.4895  400.816   7.5484 5.170959 10.63346  0.95 
1 1 1    7    5   32 f  172.784   4.7895  200.541   11.098   19.900  204.646   15.718  196.460   15.673  174.549   6.7138  171.018   6.8324 3.531403 9.578959  0.66 
1 1 1    7    5   33 o  273.106   4.8849  501.243   17.894  354.500  501.226   25.295  501.260   25.318  273.101   6.9054  273.110   6.9113 -0.8850098E-02 9.769894  0.84 
1 1 1    7    5   34 o  283.283   5.3275  540.764   20.019  ?   547.499   26.510  531.826   30.538  285.399   6.9252  281.167   8.0976 4.231537 10.65503     ? 
1 1 1    7    5   35 o  198.827   5.5228  265.953   14.722  ?   277.636   21.065  254.799   20.582  203.101   7.7328  194.554   7.8873 8.546341 11.04558     ? 
1 1 1    7    5   36 o  229.053   5.2374  352.744   15.892  ?   355.882   24.522  350.471   20.867  229.865   7.9536  228.241   6.8162 1.624100 10.47476     ? 
1 1 1    7    5   37 o  216.441   5.5594  315.678   16.136  ?   305.844   22.646  325.817   22.996  213.010   7.9264  219.873   7.7975 -6.863342 11.11884     ? 
1 1 1    7    5   38 o  126.896   5.0039  108.517   8.5114  ?   103.389   11.968  113.765   12.107  123.852   7.2043  129.941   6.9465 -6.088936 10.00783     ? 
1 1 1    7    5   39 o  133.145   5.3257  118.675   9.4353  ?   127.194   14.461  112.360   12.451  137.234   7.8561  129.056   7.1927 8.177643 10.65144     ? 
1 1 1    7    5   40 o  189.657   5.1875  241.891   13.065  ?   249.787   20.075  236.091   17.207  192.249   7.7852  187.065   6.8579 5.184006 10.37501     ? 
1 1 1    7    5   41 o   87.983   6.0749   53.244   7.0596  ?    58.668   9.5338   46.658   10.504   93.118   7.6332   82.847   9.4527 10.27062 12.14985     ? 
1 1 1    7    5   42 f  296.778   5.0076  595.935   19.933  ?   598.556   28.279  593.347   28.102  297.424   7.0886  296.132   7.0750 1.292023 10.01517     ? 
1 1 1    7    5   43 o  228.877   4.9009  355.120   15.030  ?   336.984   21.260  373.242   21.252  222.971   7.1087  234.783   6.7485 -11.81172 9.801773     ? 
1 1 1    7    5   44 o  105.420   5.4933   75.716   7.6601  ?    92.908   11.108   60.126   10.578  116.974   7.0796   93.866   8.4015 23.10851 10.98666     ? 
1 1 1    7    5   45 o   77.902   5.8912   41.460   6.1553  ?    41.401   8.7490   41.518   8.6615   77.839   8.3798   77.966   8.2826 -0.1268234 11.78233     ? 
1 1 1    7    5   46 o  104.284   5.4971   74.317   7.6617  ?    82.679   10.975   66.368   10.701  110.091   7.4323   98.478   8.1013 11.61237 10.99412     ? 
1 1 1    7    5   47 o   49.348   9.5776   17.799   6.5040  ?    17.025   8.7376   18.761   9.7400   48.220   13.148   50.477   13.931 -2.256233 19.15518     ? 
1 1 1    7    5   48 o   69.798   6.6913   34.100   6.2094  ?    39.081   8.7768   29.108   8.7860   75.126   8.7101   64.471   10.160 10.65484 13.38263     ? 
1 1 1    7    5   49 o   41.834   9.8343   11.377   6.5829  ?    18.228   10.271   6.6006   8.5758   49.128   14.553   34.540   13.231 14.58804 19.66869     ? 
1 1 1    7    5   50 o   34.537   8.6937   7.9205   5.0619  ?    8.3920   7.4100   7.5080   6.9311   35.296   12.505   33.779   12.081 1.517876 17.38735     ? 
1 1 1    7    5   51 o   45.527   8.9591   15.951   5.7125  ?    13.023   8.9067   17.997   7.4456   41.979   13.732   49.074   11.511 -7.095516 17.91828     ? 
1 1 1    7    5   52 o   22.306   7.0528  -2.8464   4.4964  ?    1.1854   6.3111  -7.0027   6.4077   25.341   10.733   19.272   9.1524 6.069004 14.10556     ? 
1 1 1    7    5   53 o  114.228   13.961  114.657   20.459  ?    97.262   29.926  129.922   28.033  101.667   22.537  126.789   16.484 -25.12250 27.92208     ? 
1 1 1    7    5   54 o   37.784   8.8558   10.902   5.2037  ?    13.274   7.9813   9.1475   6.8630   40.669   12.973   34.899   12.058 5.769630 17.71165     ? 
1 1 1    7    5   55 o   42.738   8.9287   14.917   5.5027  ?    17.066   7.9276   12.918   7.6442   45.612   12.560   39.864   12.694 5.747959 17.85749     ? 
1 1 1    7    5   56 o   45.180   8.9365   17.217   5.7772  ?    21.479   8.1396   12.890   8.2012   51.137   12.062   39.222   13.189 11.91497 17.87299     ? 
1 1 1    7    5   57 o   34.278   8.8976   9.9447   5.4871  ?    7.1475   8.0134   12.414   7.5290   31.181   12.530   37.376   12.636 -6.194633 17.79520     ? 
1 1 1    7    6    0 f  1091.11   13.195  8010.12  192.973  270.000  7931.07  271.846  8090.42  273.978  1085.68   18.680  1096.55   18.640 0.000000 0.000000  1.00 
1 1 1    7    6    1 o  761.729   7.1382  3896.87   72.931  123.900  3905.80  103.232  3887.97  103.048  762.600   10.092  760.857   10.097 1.743286 14.27634  0.97 
1 1 1    7    6    2 o  250.288   4.5708  420.526   15.337  169.100  406.388   21.717  434.594   21.664  246.087   6.5794  254.489   6.3466 -8.402237 9.141537  0.81 
1 1 1    7    6    3 o  725.890   6.9203  3538.84   67.378  111.100  3533.28   95.351  3544.39   95.222  725.318   9.8011  726.461   9.7723 -1.142517 13.84051  0.99 
1 1 1    7    6    4 o  385.221   5.2388  992.766   26.201  354.900  1009.22   42.988  983.041   33.048  387.711   8.2664  382.732   6.4377 4.979523 10.47750  0.95 
1 1 1    7    6    5 o  358.695   5.7479  863.843   27.654   81.500  865.170   39.147  862.521   39.071  358.970   8.1304  358.420   8.1272 0.5498657 11.49589  0.91 
1 1 1    7    6    6 o  666.784   7.1102  2991.62   62.934   52.800  2956.34   95.854  3018.35   83.438  663.232   10.775  670.337   9.2799 -7.104614 14.22039  0.95 
1 1 1    7    6    7 o  383.564   5.8748  988.068   30.211  359.500  949.453   42.535  1027.38   42.917  375.993   8.4342  391.135   8.1805 -15.14243 11.74969  0.94 
1 1 1    7    6    8 o  273.524   4.6702  502.220   17.133   57.300  510.535   24.284  493.981   24.174  275.779   6.5650  271.268   6.6441 4.511078 9.340402  0.43 
1 1 1    7    6    9 o  184.338   4.7808  227.513   11.702   95.700  232.435   17.947  223.872   15.434  186.055   7.1916  182.621   6.3010 3.433716 9.561502  0.44 
1 1 1    7    6   10 o  541.008   6.3372  1965.35   45.508  334.200  1975.67   69.637  1957.67   60.122  542.173   9.5758  539.843   8.3032 2.330444 12.67436  0.95 
1 1 1    7    6   11 o  286.867   6.0932  552.706   22.995   78.600  552.006   29.741  553.747   36.259  286.691   7.7342  287.043   9.4176 -0.3523560 12.18645  0.88 
1 1 1    7    6   12 o  327.273   5.2622  718.985   22.865   79.400  721.907   34.945  716.798   30.235  327.821   7.9474  326.725   6.8993 1.095978 10.52439  0.90 
1 1 1    7    6   13 f  313.497   5.8797  653.839   23.328   50.800  679.991   40.717  641.060   28.463  318.022   9.5453  308.972   6.8681 9.050751 11.75945  0.89 
1 1 1    7    6   14 o   72.159   5.0148   34.689   4.8174  173.500   37.124   7.3645   32.868   6.3691   74.351   7.3847   69.966   6.7867 4.384476 10.02967  0.41 
1 1 1    7    6   15 f  258.141   4.6510  447.356   16.101  351.300  437.114   22.733  457.667   22.808  255.174   6.6420  261.108   6.5125 -5.934952 9.302073  0.93 
1 1 1    7    6   16 o   89.313   5.4719   53.243   6.2354  218.200   52.528   7.6843   54.623   10.669   88.458   6.4765   90.167   8.8218 -1.709854 10.94390  0.68 
1 1 1    7    6   17 o  888.301   7.9952  5305.69   95.259  118.000  5344.10  135.110  5267.71  134.326  891.500   11.299  885.102   11.315 6.397888 15.99034  0.99 
1 1 1    7    6   18 o  425.335   5.3370  1214.45   30.447  221.900  1216.33   43.112  1212.56   43.007  425.664   7.5510  425.005   7.5443 0.6598511 10.67399  0.93 
1 1 1    7    6   19 f  576.200   7.4268  2219.50   54.168  331.000  2197.70   66.254  2263.45   94.074  572.115   8.6338  580.285   12.087 -8.169800 14.85358  0.99 
1 1 1    7    6   20 f  326.027   4.9515  713.392   21.652   68.400  722.635   30.682  704.223   30.559  328.131   6.9713  323.922   7.0335 4.209381 9.903037  0.95 
1 1 1    7    6   21 o  307.133   5.9730  632.963   23.205  221.900  634.434   40.189  632.227   28.421  307.343   9.7491  306.922   6.9037 0.4217224 11.94593  0.92 
1 1 1    7    6   22 o  680.704   10.941  3229.79   80.048  199.500  2933.54  174.044  3309.27   90.149  659.441   19.677  701.967   9.5745 -42.52631 21.88282  0.95 
1 1 1    7    6   23 o  287.633   5.2785  557.287   20.128  315.000  541.755   30.676  569.029   26.673  284.081   8.0507  291.184   6.8292 -7.102905 10.55708  0.91 
1 1 1    7    6   24 o  592.386   7.5739  2346.20   56.759  125.300  2322.96   69.381  2393.23   98.694  588.157   8.7948  596.615   12.333 -8.458557 15.14770  0.97 
1 1 1    7    6   25 o  471.981   6.0706  1491.93   38.032  157.800  1468.35   50.107  1523.98   58.412  467.636   7.9886  476.325   9.1427 -8.688965 12.14111  0.96 
1 1 1    7    6   26 o  260.777   4.7833  456.452   16.731  239.600  461.518   23.755  451.466   23.567  262.213   6.7543  259.341   6.7750 2.871857 9.566659  0.96 
1 1 1    7    6   27 o  430.553   5.8502  1246.26   33.420  222.900  1235.98   51.048  1253.97   44.212  428.952   8.8725  432.153   7.6274 -3.201538 11.70039  0.93 
1 1 1    7    6   28 o  404.655   5.3074  1099.65   28.806  170.300  1088.15   40.684  1111.22   40.791  402.531   7.5353  406.780   7.4762 -4.248901 10.61478  0.82 
1 1 1    7    6   29 o  570.284   6.6184  2188.41   50.103   7.5000  2202.52   66.383  2169.73   76.377  572.518   8.6446  568.049   10.024 4.468323 13.23685  0.97 
1 1 1    7    6   30 o  326.769   5.0103  717.145   21.960  208.200  715.986   31.063  718.302   31.048  326.505   7.0931  327.033   7.0781 -0.5285950 10.02050  0.95 
1 1 1    7    6   31 o  242.576   5.1792  396.889   16.684  336.200  407.176   22.254  383.686   25.212  246.213   6.7387  238.939   7.8668 7.273926 10.35839  0.12 
1 1 1    7    6   32 o  240.672   4.8540  389.095   15.668  149.300  397.177   22.285  381.196   22.032  243.145   6.8331  238.200   6.8959 4.945572 9.708013  0.88 
1 1 1    7    6   33 o  141.909   4.8972  135.370   9.3193  100.200  132.424   13.205  138.294   13.154  140.366   7.0136  143.451   6.8366 -3.085144 9.794362  0.81 
1 1 1    7    6   34 o  173.884   5.8097  203.611   12.870  ?   203.893   15.893  203.072   21.934  174.155   6.8039  173.614   9.4190 0.5408173 11.61938     ? 
1 1 1    7    6   35 o  192.371   5.2812  250.834   13.430  ?   237.717   20.522  260.658   17.761  187.877   8.1438  196.865   6.7262 -8.987564 10.56235     ? 
1 1 1    7    6   36 o  391.940   6.5484  1041.77   32.371  ?   1020.95   56.032  1052.20   39.659  388.572   10.751  395.309   7.4797 -6.737091 13.09674     ? 
1 1 1    7    6   37 o  153.613   5.3534  159.412   10.898  ?   161.407   14.397  156.734   16.679  154.804   6.9336  152.422   8.1583 2.382584 10.70670     ? 
1 1 1    7    6   38 o   91.139   5.5500   56.084   6.7780  ?    55.216   9.7579   56.893   9.4219   90.444   8.0437   91.835   7.6491 -1.391327 11.09994     ? 
1 1 1    7    6   39 o  195.863   4.8376  258.844   12.701  ?   248.705   17.978  268.947   17.947  192.010   6.9804  199.717   6.6996 -7.706833 9.675264     ? 
1 1 1    7    6   40 o   75.104   6.4179   38.389   6.3639  ?    37.416   9.8427   39.087   8.3422   74.207   9.8888   76.001   8.1834 -1.794174 12.83577     ? 
1 1 1    7    6   41 o   93.302   5.4022   58.917   6.7583  ?    61.070   9.6168   56.816   9.4995   94.996   7.5475   91.608   7.7312 3.388336 10.80441     ? 
1 1 1    7    6   42 o  129.852   5.4335  114.305   9.3797  ?   113.984   12.458  114.724   14.252  129.738   7.1592  129.967   8.1753 -0.2296143 10.86694     ? 
1 1 1    7    6   43 o   97.301   5.4313   64.391   7.0773  ?    60.505   10.034   68.237   9.9834   94.336   7.9303  100.267   7.4233 -5.931465 10.86255     ? 
1 1 1    7    6   44 o   36.040   8.1649   8.8482   4.4602  ?    9.1180   6.5205   8.6109   6.1144   36.553   11.733   35.527   11.358 1.025330 16.32973     ? 
1 1 1    7    6   45 o   29.787   7.7777   4.6998   4.2205  ?    2.1764   6.0614   7.0746   5.8802   26.640   10.829   32.933   11.167 -6.293455 15.55536     ? 
1 1 1    7    6   46 f   37.916   8.3446   10.017   4.7653  ?    7.7701   6.8740   12.096   6.6119   34.776   12.065   41.056   11.531 -6.279819 16.68917     ? 
1 1 1    7    6   47 o  100.015   7.0821   70.820   9.2693  ?    77.693   12.268   61.677   14.150  106.232   8.6098   93.798   11.247 12.43336 14.16424     ? 
1 1 1    7    6   48 o   70.687   9.5071   36.610   8.7985  ?    43.379   12.787   30.524   12.125   77.897   12.239   63.477   14.552 14.42054 19.01426     ? 
1 1 1    7    6   49 o   33.466   9.0237   5.8671   5.7916  ?    2.2502   8.3046   9.2919   8.0811   29.786   12.445   37.146   13.070 -7.360329 18.04737     ? 
1 1 1    7    6   50 o   75.974   6.4077   40.560   6.5060  ?    45.328   9.3786   36.137   9.0329   80.414   8.6952   71.534   9.4143 8.880585 12.81544     ? 
1 1 1    7    6   51 o   45.600   8.6731   14.746   5.5721  ?    22.745   8.7008   9.1852   7.2551   54.971   12.126   36.228   12.404 18.74250 17.34614     ? 
1 1 1    7    6   52 f   29.595   7.9619   3.8600   4.6819  ?   -0.7783   6.4395   9.0614   6.8192   23.712   10.438   35.478   12.026 -11.76679 15.92373     ? 
1 1 1    7    6   53 o   29.885   8.2135   3.5550   5.2131  ?    9.2339   7.1021  -3.0794   7.6763   35.732   12.271   24.037   10.921 11.69534 16.42705     ? 
1 1 1    7    6   54 o   28.726   8.2447   4.1045   4.9529  ?    3.8592   7.3193   4.3117   6.7270   28.819   11.828   28.633   11.489 0.1865997 16.48939     ? 
1 1 1    7    6   55 o   56.261   8.3374   25.465   6.0903  ?    25.379   8.5861   25.553   8.6400   56.178   11.772   56.344   11.810 -0.1663208 16.67483     ? 
1 1 1    7    6   56 o   24.988   7.5316  -0.1205   4.7947  ?   -5.8842   6.6903   5.9659   6.8751   19.869   9.4114   30.108   11.761 -10.23970 15.06326     ? 
1 1 1    7    7    0 o  428.316   7.4728  1233.79   42.872   90.000  1229.30   60.565  1238.31   60.696  427.532   10.576  429.100   10.560 0.000000 0.000000  0.99 
1 1 1    7    7    1 o  191.475   4.7793  246.891   12.130   88.900  251.645   16.058  240.574   18.511  193.641   6.1825  189.309   7.2900 4.332855 9.558670  0.82 
1 1 1    7    7    2 o  380.475   5.4460  968.879   27.543  239.300  950.207   36.420  993.825   42.095  376.231   7.2171  384.719   8.1577 -8.487396 10.89195  0.91 
1 1 1    7    7    3 o  366.203   6.1693  909.117   28.569   4.2000  926.715   35.169  874.971   48.988  371.554   7.0570  360.852   10.121 10.70132 12.33869  0.95 
1 1 1    7    7    4 o  397.076   5.5548  1059.44   29.264   95.900  1053.59   44.739  1063.82   38.689  396.080   8.4213  398.071   7.2461 -1.990631 11.10967  0.88 
1 1 1    7    7    5 f  431.987   5.3012  1252.98   30.716  136.600  1248.08   43.430  1257.89   43.448  431.141   7.5101  432.834   7.4838 -1.693634 10.60231  0.93 
1 1 1    7    7    6 o  414.930   5.6306  1154.98   31.029  303.700  1165.30   47.415  1147.25   41.035  416.509   8.4873  413.350   7.4013 3.158752 11.26119  0.95 
1 1 1    7    7    7 o  370.605   5.0308  922.189   25.004  213.300  903.037   35.255  941.573   35.469  366.730   7.1673  374.479   7.0615 -7.749634 10.06152  0.96 
1 1 1    7    7    8 o  420.031   5.2547  1184.66   29.600   84.800  1212.33   42.049  1157.48   41.675  424.896   7.3782  415.166   7.4840 9.729553 10.50944  0.82 
1 1 1    7    7    9 o  259.270   5.0001  451.017   17.208  238.700  453.663   26.334  449.045   22.732  259.912   7.5539  258.629   6.5530 1.282898 10.00021  0.92 
1 1 1    7    7   10 f  118.566   4.7073   93.360   7.4271   14.700  102.337   11.405   86.751   9.7865  123.457   6.8876  113.676   6.4185 9.780678 9.414693  0.89 
1 1 1    7    7   11 o  348.499   5.3624  817.003   24.796   5.8000  824.374   32.829  807.213   37.834  350.372   6.9857  346.625   8.1376 3.747192 10.72476  0.87 
1 1 1    7    7   12 o  246.064   4.5967  406.535   15.171   63.300  404.489   21.463  408.578   21.447  245.445   6.5195  246.684   6.4820 -1.238968 9.193466  0.95 
1 1 1    7    7   13 o  169.796   4.4364  193.568   10.101   89.400  188.651   14.285  198.484   14.286  167.637   6.3531  171.955   6.1939 -4.317734 8.872745  0.92 
1 1 1    7    7   14 o  543.078   6.8064  1982.01   49.579  228.300  1996.46   70.337  1967.74   69.896  545.046   9.6211  541.111   9.6303 3.934937 13.61284  0.96 
1 1 1    7    7   15 o  548.020   5.9303  2017.41   43.590  285.700  2003.87   61.563  2031.01   61.730  546.175   8.4035  549.865   8.3698 -3.690002 11.86057  0.97 
1 1 1    7    7   16 o  428.473   5.7610  1234.88   32.763   21.800  1246.78   43.424  1219.16   49.919  430.917   7.5129  426.029   8.7358 4.887970 11.52207  0.98 
1 1 1    7    7   17 o  833.218   8.8044  4668.55   98.396   71.800  4688.94  139.371  4648.28  138.937  835.034   12.444  831.403   12.459 3.631348 17.60873  0.99 
1 1 1    7    7   18 o  338.353   6.0704  771.097   26.015  252.500  776.109   31.967  761.269   44.765  340.052   7.0085  336.655   9.9136 3.397461 12.14084  0.96 
1 1 1    7    7   19 o  545.838   7.6308  1994.52   54.763  206.000  2037.80   86.912  1966.02   70.523  550.638   11.768  541.038   9.7181 9.600037 15.26160  0.97 
1 1 1    7    7   20 o  1047.67   11.065  7347.88  146.408  128.300  7512.45  255.513  7267.43  178.644  1055.69   18.045  1039.65   12.811 16.04944 22.12982  0.98 
1 1 1    7    7   21 f  537.317   9.3035  1939.29   53.657  155.500  1944.81  119.941  1937.90   59.995  537.369   16.641  537.265   8.3253 0.1036987 18.60701  0.95 
1 1 1    7    7   22 o  253.350   5.0821  430.404   17.085  252.600  433.444   26.188  428.151   22.544  254.114   7.6833  252.585   6.6541 1.528534 10.16420  0.30 
1 1 1    7    7   23 o  431.223   5.8098  1250.27   33.248  149.300  1235.64   50.697  1261.31   44.042  428.971   8.8111  433.475   7.5748 -4.503479 11.61956  0.93 
1 1 1    7    7   24 o  546.747   6.4526  2010.92   46.828  239.100  2030.06   62.080  1985.65   71.331  549.831   8.4177  543.663   9.7818 6.168457 12.90515  0.97 
1 1 1    7    7   25 o  571.085   6.5922  2193.59   49.975  328.500  2209.89   66.232  2172.05   76.154  573.621   8.6083  568.549   9.9863 5.072693 13.18437  0.98 
1 1 1    7    7   26 o  381.683   5.5788  976.960   28.298   95.000  969.032   37.486  987.464   43.146  379.916   7.3563  383.450   8.3890 -3.533966 11.15752  0.95 
1 1 1    7    7   27 f  228.390   4.7662  350.082   14.597  317.400  361.184   20.813  339.335   20.478  231.955   6.6897  224.826   6.7908 7.128754 9.532384  0.84 
1 1 1    7    7   28 o  422.796   5.7990  1198.03   32.546  314.900  1220.85   49.953  1181.20   42.901  426.236   8.7375  419.356   7.6271 6.879883 11.59809  0.94 
1 1 1    7    7   29 o  586.602   6.7333  2309.86   52.446  341.500  2290.02   69.284  2336.47   80.261  583.752   8.8487  589.452   10.151 -5.699890 13.46667  0.98 
1 1 1    7    7   30 o  281.677   5.2968  534.021   19.789  144.300  539.523   26.180  526.689   30.225  283.413   6.8869  279.942   8.0495 3.470825 10.59363  0.36 
1 1 1    7    7   31 o  248.938   4.8465  416.282   16.182  304.000  412.443   22.909  420.105   22.860  247.790   6.8930  250.086   6.8148 -2.295624 9.693038  0.90 
1 1 1    7    7   32 o  338.372   5.0824  769.544   23.067   45.000  768.210   32.671  770.871   32.572  338.078   7.2048  338.666   7.1704 -0.5886536 10.16483  0.94 
1 1 1    7    7   33 o  186.629   5.1222  231.196   12.730   59.300  210.069   16.817  259.550   19.482  176.779   7.0923  196.479   7.3924 -19.70026 10.24446  0.73 
1 1 1    7    7   34 o  361.859   6.3232  884.988   29.007  ?   890.726   35.684  873.810   49.805  363.872   7.3114  359.846   10.319 4.025879 12.64649     ? 
1 1 1    7    7   35 o  177.057   5.8809  210.540   13.189  ?   213.255   22.831  209.180   16.158  177.780   9.5745  176.335   6.8317 1.444504 11.76190     ? 
1 1 1    7    7   36 o  180.199   5.8664  215.299   13.358  ?   229.684   23.516  208.446   16.231  184.420   9.5067  175.978   6.8764 8.441757 11.73290     ? 
1 1 1    7    7   37 o   43.551   7.9873   13.765   4.9811  ?    19.038   6.6371   6.9645   7.5370   52.205   9.8394   34.897   12.585 17.30808 15.97466     ? 
1 1 1    7    7   38 o  198.730   4.8037  266.212   12.800  ?   257.459   18.054  275.059   18.151  195.431   6.8875  202.029   6.6981 -6.597717 9.607411     ? 
1 1 1    7    7   39 o  160.875   4.8339  174.593   10.430  ?   173.123   14.817  176.037   14.683  160.195   6.8960  161.555   6.7759 -1.358978 9.667817     ? 
1 1 1    7    7   40 o   50.367   7.6975   19.515   5.2740  ?    8.0639   8.1747   27.679   6.9026   36.792   13.124   63.943   8.0482 -27.15110 15.39505     ? 
1 1 1    7    7   41 o  152.321   4.9230  157.002   10.044  ?   147.311   14.196  166.714   14.212  147.573   7.1721  157.069   6.7458 -9.495346 9.846004     ? 
1 1 1    7    7   42 o  146.086   5.3797  144.486   10.440  ?   142.542   13.797  147.091   15.968  145.050   7.0914  147.122   8.0918 -2.071655 10.75942     ? 
1 1 1    7    7   43 o  116.625   5.1940   92.376   8.1163  ?    97.890   11.546   86.991   11.411  120.100   7.1676  113.150   7.5190 6.950409 10.38795     ? 
1 1 1    7    7   44 o  136.856   5.0572  127.198   9.2719  ?   136.138   13.288  118.716   12.944  141.577   6.9975  132.134   7.3032 9.442978 10.11446     ? 
1 1 1    7    7   45 o  167.714   4.9816  191.684   11.192  ?   180.783   15.830  202.581   15.827  162.868   7.2462  172.559   6.8380 -9.690598 9.963192     ? 
1 1 1    7    7   46 o  128.154   6.1447  112.458   10.111  ?   111.999   12.595  113.291   16.957  128.199   7.3244  128.109   9.8682 0.8976746E-01 12.28936     ? 
1 1 1    7    7   47 o   56.205   8.6642   23.414   6.3471  ?    20.225   9.2798   26.217   8.7006   52.181   13.238   60.229   11.182 -8.047932 17.32842     ? 
1 1 1    7    7   48 o  117.148   6.7111   92.674   9.7936  ?   104.082   17.862   87.770   11.711  121.383   10.971  112.914   7.7324 8.468689 13.42219     ? 
1 1 1    7    7   49 o   73.030   7.7821   40.296   7.0294  ?    48.061   9.2983   29.938   10.739   83.092   8.3430   62.969   13.139 20.12231 15.56423     ? 
1 1 1    7    7   50 o   44.170   8.6606   14.650   5.3129  ?    16.119   7.7364   13.338   7.3090   46.170   12.279   42.170   12.217 4.000755 17.32125     ? 
1 1 1    7    7   51 o   41.339   8.1531   12.661   4.9659  ?    18.223   7.0485   7.1789   6.9974   49.416   10.925   33.262   12.106 16.15422 16.30628     ? 
1 1 1    7    7   52 o   23.475   7.0864  -2.7467   4.4134  ?   -9.5734   6.0503   5.0163   6.4519   17.168   8.3390   29.781   11.460 -12.61273 14.17271     ? 
1 1 1    7    7   53 o   33.304   8.6383   6.6295   5.0728  ?    3.5745   6.5201   11.315   8.0745   27.970   11.280   38.638   13.086 -10.66846 17.27656     ? 
1 1 1    7    7   54 o   86.364   6.2419   54.338   7.1915  ?    60.319   10.167   48.350   10.174   91.532   8.2812   81.195   9.3415 10.33667 12.48371     ? 
1 1 1    7    7   55 o   56.958   8.0043   25.938   5.9736  ?    19.575   8.3893   32.482   8.5079   48.213   12.770   65.704   9.6540 -17.49049 16.00853     ? 
1 1 1    7    7   56 o   25.318   7.7703   0.9730   4.9832  ?   -1.8551   6.9764   3.9190   7.1204   22.775   10.372   27.862   11.573 -5.087471 15.54062     ? 
1 1 1    7    8    0 o  387.118   7.2181  1008.22   37.413   90.000  980.886   52.663  1036.06   53.160  381.799   10.301  392.436   10.114 0.000000 0.000000  0.99 
1 1 1    7    8    1 o  372.302   5.4268  932.589   26.820  336.500  943.712   35.585  917.961   40.807  374.913   7.0764  369.690   8.2295 5.222900 10.85364  0.97 
1 1 1    7    8    2 o  442.190   5.3453  1313.07   31.702  316.400  1303.51   44.896  1322.57   44.772  440.582   7.5973  443.797   7.5214 -3.214630 10.69062  0.66 
1 1 1    7    8    3 o  334.485   4.8698  751.028   21.846   73.900  764.783   31.094  737.621   30.699  337.510   6.8687  331.460   6.9051 6.049530 9.739578  0.92 
1 1 1    7    8    4 o  216.296   4.6240  313.377   12.968  218.400  316.763   21.316  311.388   16.340  217.194   7.3169  215.398   5.6558 1.796204 9.247954  0.93 
1 1 1    7    8    5 o  365.774   5.0051  898.325   24.555   9.1000  889.292   34.682  907.404   34.770  363.928   7.1050  367.619   7.0516 -3.690430 10.01030  0.65 
1 1 1    7    8    6 o  567.135   6.4698  2158.01   48.719   35.300  2184.72   74.583  2138.13   64.343  570.114   9.7533  564.155   8.5032 5.959229 12.93950  0.97 
1 1 1    7    8    7 o  168.352   4.3949  190.251   9.9239  357.800  191.791   14.051  188.718   14.018  169.032   6.1975  167.671   6.2331 1.360779 8.789801  0.82 
1 1 1    7    8    8 f  264.539   4.6366  469.826   16.452  111.100  472.546   23.274  467.109   23.259  265.305   6.5402  263.773   6.5741 1.531982 9.273250  0.86 
1 1 1    7    8    9 o  469.329   5.9335  1478.28   36.960  329.300  1491.78   56.631  1468.26   48.782  471.132   8.9616  467.527   7.7791 3.605621 11.86696  0.88 
1 1 1    7    8   10 o  353.649   5.3785  840.148   25.254  260.300  840.404   33.421  839.807   38.554  353.752   7.0437  353.546   8.1302 0.2060852 10.75702  0.78 
1 1 1    7    8   11 o  572.305   6.5315  2198.48   49.619  131.300  2180.96   65.499  2222.09   76.012  569.721   8.5713  574.890   9.8577 -5.169861 13.06296  0.98 
1 1 1    7    8   12 o  265.251   5.6983  472.871   19.137  189.900  473.510   23.476  471.606   33.039  265.584   6.5901  264.918   9.2980 0.6651306 11.39662  0.93 
1 1 1    7    8   13 o  209.841   4.8790  295.173   13.593  127.000  292.507   17.951  298.758   20.813  208.747   6.4111  210.934   7.3565 -2.187714 9.758093  0.80 
1 1 1    7    8   14 o  286.801   4.7496  552.215   18.270  148.800  559.830   25.878  544.648   25.798  288.774   6.6811  284.828   6.7527 3.945770 9.499298  0.79 
1 1 1    7    8   15 o  363.552   5.4482  885.835   26.290   50.100  898.587   40.321  876.404   34.675  365.794   8.2181  361.310   7.1550 4.483612 10.89643  0.98 
1 1 1    7    8   16 o  267.654   4.7042  480.803   16.888   97.800  484.011   23.933  477.621   23.835  268.544   6.6443  266.765   6.6613 1.779022 9.408477  0.89 
1 1 1    7    8   17 o  802.334   11.677  4283.34  100.405  268.500  4248.99  112.016  4423.74  226.465  795.276   10.501  809.393   20.860 -14.11780 23.35422  0.98 
1 1 1    7    8   18 o  596.997   6.7031  2390.64   53.124  262.600  2373.38   70.157  2413.84   81.334  594.532   8.7978  599.462   10.115 -4.929810 13.40610  0.99 
1 1 1    7    8   19 f  640.056   6.9602  2750.25   59.142   42.400  2761.27   90.420  2742.00   78.185  641.108   10.515  639.004   9.1222 2.104065 13.92043  0.98 
1 1 1    7    8   20 o  230.059   5.6585  354.521   16.479  198.400  357.662   28.544  352.951   20.182  230.784   9.2210  229.333   6.5610 1.451126 11.31700  0.91 
1 1 1    7    8   21 o  409.542   5.2714  1125.78   28.957  106.100  1123.14   40.989  1128.42   40.913  409.061   7.4706  410.023   7.4392 -0.9620361 10.54283  0.94 
1 1 1    7    8   22 o  153.923   4.9650  159.691   10.125  313.500  154.465   15.444  163.630   13.409  151.695   7.5906  156.151   6.4020 -4.456161 9.929931  0.60 
1 1 1    7    8   23 o  209.173   5.0095  294.078   13.891  113.700  291.106   21.277  296.287   18.340  208.236   7.6177  210.110   6.5076 -1.873962 10.01891  0.77 
1 1 1    7    8   24 o  358.752   5.5299  865.125   26.332  102.400  870.993   34.878  857.348   40.154  360.199   7.2192  357.305   8.3785 2.894531 11.05970  0.95 
1 1 1    7    8   25 o  206.799   4.7276  287.067   13.113   54.600  285.807   18.579  288.318   18.510  206.346   6.7129  207.252   6.6586 -0.9057770 9.455122  0.93 
1 1 1    7    8   26 o  564.380   6.8501  2118.47   51.265  165.200  2004.51   66.883  2280.77   79.821  546.231   9.1288  582.528   10.216 -36.29645 13.70030  0.98 
1 1 1    7    8   27 f  277.134   4.8896  515.683   18.175  219.400  520.224   25.769  511.188   25.639  278.348   6.9021  275.919   6.9277 2.429047 9.779149  0.79 
1 1 1    7    8   28 o  352.561   5.5184  835.894   25.802  305.800  828.351   39.475  841.520   34.092  351.128   8.3818  353.994   7.1802 -2.865692 11.03674  0.97 
1 1 1    7    8   29 o  269.099   5.2266  484.980   18.683  243.500  496.710   28.627  476.277   24.658  271.896   7.8495  266.301   6.9033 5.595551 10.45328  0.94 
1 1 1    7    8   30 f  165.186   5.6204  183.665   12.408   42.100  164.639   17.447  203.137   17.650  156.500   8.3114  173.872   7.5681 -17.37169 11.24082  0.37 
1 1 1    7    8   31 o  184.279   5.3867  234.603   12.938  120.800  191.461   19.547  268.240   17.260  168.723   8.6372  199.835   6.4393 -31.11143 10.77337  0.88 
1 1 1    7    8   32 o  225.958   5.1832  341.519   15.557   83.600  355.162   23.912  331.505   20.485  229.820   7.7571  222.097   6.8766 7.722641 10.36630  0.91 
1 1 1    7    8   33 o  140.829   6.0621  137.226   10.792  ?   145.774   13.451  121.776   18.083  147.256   6.8100  134.402   10.031 12.85367 12.12426     ? 
1 1 1    7    8   34 o  215.530   4.8360  312.554   13.974  ?   302.213   19.776  322.867   19.749  211.957   6.9561  219.103   6.7201 -7.145294 9.672006     ? 
1 1 1    7    8   35 o  370.660   8.0857  900.028   32.229  ?   980.774   73.223  880.626   35.893  379.652   14.379  361.668   7.3991 17.98410 16.17137     ? 
1 1 1    7    8   36 o  314.283   5.4058  665.578   22.594  ?   663.961   30.040  667.685   34.284  313.947   7.1338  314.619   8.1242 -0.6716614 10.81169     ? 
1 1 1    7    8   37 o   57.326   7.7262   22.645   5.6839  ?    19.889   7.4957   26.375   8.7189   53.203   10.871   61.449   10.981 -8.246040 15.45237     ? 
1 1 1    7    8   38 o  124.751   5.0096  104.953   8.3807  ?   107.879   11.976  102.145   11.731  126.457   7.0609  123.046   7.1083 3.411530 10.01917     ? 
1 1 1    7    8   39 o  178.186   4.8657  214.359   11.623  ?   208.313   16.525  220.279   16.352  175.677   7.0128  180.695   6.7467 -5.018311 9.731301     ? 
1 1 1    7    8   40 o  263.230   5.3113  466.987   18.548  ?   480.755   28.586  456.974   24.377  266.414   7.9998  260.046   6.9887 6.368134 10.62256     ? 
1 1 1    7    8   41 o   81.935   5.7537   45.723   6.2994  ?    43.012   9.1285   48.188   8.7039   79.556   8.5546   84.313   7.6966 -4.756546 11.50733     ? 
1 1 1    7    8   42 o  203.286   5.2872  281.346   14.269  ?   287.145   18.990  273.827   21.623  205.884   6.8768  200.687   8.0328 5.196503 10.57433     ? 
1 1 1    7    8   43 o   69.738   6.2426   33.618   5.7697  ?    28.731   8.3476   38.088   7.9837   64.707   9.6181   74.769   7.9608 -10.06261 12.48525     ? 
1 1 1    7    8   44 o   46.300   8.1778   15.419   5.0757  ?    17.297   7.3065   13.668   7.0563   49.009   11.340   43.591   11.786 5.417881 16.35562     ? 
1 1 1    7    8   45 o  121.441   5.2668  100.728   8.5681  ?    96.005   12.205  105.317   12.031  118.568   7.6743  124.314   7.2155 -5.746445 10.53366     ? 
1 1 1    7    8   46 o   87.249   6.9689   53.826   7.8008  ?    57.239   9.9058   48.256   12.657   91.411   8.0791   83.086   11.357 8.324707 13.93782     ? 
1 1 1    7    8   47 o  172.792   6.2235  208.683   13.448  ?   201.501   23.484  212.187   16.405  169.517   10.328  176.068   6.9465 -6.551117 12.44690     ? 
1 1 1    7    8   48 o   71.475   8.8395   35.023   8.0361  ?    45.868   13.776   29.429   9.8939   79.694   12.888   63.256   12.102 16.43729 17.67902     ? 
1 1 1    7    8   49 o  101.479   5.7325   71.817   7.7898  ?    68.117   11.110   75.396   10.925   98.772   8.3863  104.186   7.8178 -5.413246 11.46507     ? 
1 1 1    7    8   50 o   27.271   7.9385   2.1507   4.7016  ?    3.9071   6.8825   0.6137   6.4380   29.333   11.671   25.208   10.764 4.125429 15.87705     ? 
1 1 1    7    8   51 o   47.496   8.4036   17.221   5.4655  ?    12.246   7.6408   22.433   7.8211   40.259   12.678   54.733   11.035 -14.47421 16.80723     ? 
1 1 1    7    8   52 o   64.223   8.1087   31.359   6.6824  ?    26.482   10.001   35.291   8.9815   58.267   13.113   70.179   9.5414 -11.91224 16.21732     ? 
1 1 1    7    8   53 o   22.958   7.3251  -2.0250   4.7879  ?   -3.8700   7.3169  -0.6435   6.3317   22.606   10.417   23.311   10.301 -0.7048988 14.65025     ? 
1 1 1    7    8   54 o   28.674   8.3995   3.4733   5.2500  ?    2.3419   6.9807   4.9465   7.9656   26.837   11.323   30.511   12.409 -3.673483 16.79906     ? 
1 1 1    7    8   55 o   26.118   7.8282   1.8928   4.8489  ?    4.5656   6.8488  -0.7935   6.8660   28.601   11.552   23.635   10.568 4.965769 15.65647     ? 
1 1 1    7    8   56 o   27.506   7.9004   2.5992   5.0576  ?   -4.1442   7.1180   9.4753   7.1876   21.248   9.9528   33.765   12.272 -12.51720 15.80079     ? 
1 1 1    7    9    0 o   25.448   8.0501   6.2456   2.9571  270.000   5.3102   4.1179   7.2415   4.2492   23.189   11.278   27.707   11.490 0.000000 0.000000  0.15 
1 1 1    7    9    1 o  257.954   4.7683  449.678   15.961   18.200  458.785   20.275  434.834   25.885  261.448   5.7816  254.460   7.5841 6.988434 9.536502  0.79 
1 1 1    7    9    2 o  536.490   5.8319  1933.41   41.964  123.600  1908.59   59.278  1958.34   59.414  533.034   8.2911  539.946   8.2037 -6.911438 11.66379  0.98 
1 1 1    7    9    3 o  233.310   4.5274  365.311   14.166  189.800  375.014   20.209  355.939   19.862  236.356   6.3747  230.264   6.4308 6.091629 9.054897  0.87 
1 1 1    7    9    4 o  405.609   5.5978  1105.95   30.111   26.100  1098.61   46.101  1111.42   39.765  404.386   8.4994  406.831   7.2871 -2.444977 11.19565  0.82 
1 1 1    7    9    5 o  589.644   6.1280  2336.05   48.465   24.800  2337.48   68.572  2334.63   68.508  589.824   8.6676  589.464   8.6649 0.3600464 12.25591  0.97 
1 1 1    7    9    6 o  467.628   5.9202  1471.64   36.752  132.000  1451.95   55.944  1486.58   48.746  464.809   8.9733  470.447   7.7251 -5.638123 11.84049  0.95 
1 1 1    7    9    7 o  356.143   4.9722  851.790   23.752   23.300  850.037   33.596  853.541   33.585  355.776   7.0401  356.510   7.0233 -0.7337036 9.944368  0.96 
1 1 1    7    9    8 o  454.363   6.2482  1387.47   38.076  295.300  1365.96   53.696  1409.21   54.000  450.817   8.8801  457.909   8.7921 -7.091614 12.49631  0.87 
1 1 1    7    9    9 o  184.011   4.8039  227.375   11.728  267.700  227.205   17.953  227.502   15.490  183.935   7.2770  184.087   6.2734 -0.1528320 9.607821  0.93 
1 1 1    7    9   10 o  160.135   5.0523  172.182   10.851   6.2000  171.353   15.365  173.008   15.328  159.750   7.1708  160.520   7.1191 -0.7706909 10.10452  0.89 
1 1 1    7    9   11 o  263.981   5.0458  469.200   17.666  140.900  477.114   23.413  458.736   26.921  266.597   6.5475  261.365   7.6792 5.232086 10.09152  0.78 
1 1 1    7    9   12 o  662.862   6.5657  2952.50   58.373   88.900  2984.59   82.827  2920.83   82.280  666.443   9.2658  659.280   9.3047 7.162476 13.13135  0.98 
1 1 1    7    9   13 o  128.724   4.4326  111.233   7.6517  300.400  108.604   10.815  113.868   10.827  127.199   6.3391  130.248   6.1974 -3.048820 8.865200  0.89 
1 1 1    7    9   14 o  679.268   6.6663  3099.54   60.736  255.300  3087.88   85.814  3111.25   85.974  677.987   9.4365  680.549   9.4186 -2.562073 13.33254  0.97 
1 1 1    7    9   15 o  204.516   5.2210  280.758   14.321  321.600  281.305   20.382  280.225   20.126  204.712   7.4230  204.320   7.3439 0.3912048 10.44194  0.94 
1 1 1    7    9   16 o  1078.92   11.371  7861.03  155.288   87.400  7907.68  190.701  7769.21  267.534  1084.41   13.111  1073.42   18.582 10.98840 22.74152  0.99 
1 1 1    7    9   17 o   56.532   7.2863   29.347   5.1130  188.200   41.886   6.2758   4.5929   8.8175   79.008   5.9221   34.055   13.315 44.95246 14.57252  0.89 
1 1 1    7    9   18 o  596.539   6.6966  2393.56   53.035  207.300  2363.82   80.725  2416.15   70.348  593.213   10.146  599.866   8.7432 -6.653320 13.39313  0.98 
1 1 1    7    9   19 o  352.281   6.1689  836.929   27.484   44.400  822.170   47.374  844.418   33.744  349.860   10.095  354.702   7.0925 -4.842163 12.33776  0.93 
1 1 1    7    9   20 o  452.667   6.3501  1375.40   38.540  197.800  1430.90   55.011  1321.90   54.011  461.638   8.8843  443.695   9.0755 17.94308 12.70019  0.96 
1 1 1    7    9   21 o  210.289   5.0572  298.258   14.091   69.600  306.866   18.688  286.914   21.453  213.837   6.5154  206.741   7.7364 7.096497 10.11449  0.84 
1 1 1    7    9   22 f  532.063   6.7819  1901.58   48.400   83.800  1901.78   68.485  1901.37   68.410  532.092   9.5958  532.035   9.5864 0.5664063E-01 13.56387  0.97 
1 1 1    7    9   23 o   63.474   6.4865   28.143   5.2356   36.600   32.066   7.0068   23.183   7.8780   69.110   7.5588   57.837   10.544 11.27251 12.97308  0.14 
1 1 1    7    9   24 o  593.681   6.7187  2369.97   52.958  278.700  2382.50   70.178  2353.40   80.709  595.581   8.7849  591.781   10.168 3.800415 13.43740  0.96 
1 1 1    7    9   25 o  232.452   4.7258  362.672   14.733   55.000  370.250   20.942  355.246   20.731  234.856   6.6479  230.046   6.7186 4.809845 9.451621  0.95 
1 1 1    7    9   26 o  221.224   4.7239  328.610   14.014  340.800  321.350   19.821  335.866   19.817  218.777   6.7547  223.670   6.6055 -4.892319 9.447701  0.45 
1 1 1    7    9   27 o  376.999   5.1788  954.520   26.188   20.300  956.393   37.070  952.654   37.000  377.368   7.3238  376.629   7.3242 0.7384338 10.35768  0.93 
1 1 1    7    9   28 o  203.128   5.1425  276.230   13.849  249.700  282.897   21.379  271.409   18.179  205.212   7.7673  201.044   6.7416 4.168381 10.28494  0.90 
1 1 1    7    9   29 o  182.598   5.1046  223.434   12.415  278.500  219.361   16.539  228.692   18.791  180.713   6.8233  184.482   7.5941 -3.768845 10.20922  0.75 
1 1 1    7    9   30 o  473.407   6.0926  1508.32   38.279   52.000  1516.52   50.669  1497.43   58.425  474.998   7.9529  471.817   9.2320 3.180847 12.18520  0.96 
1 1 1    7    9   31 o  213.615   4.7729  306.618   13.675   13.700  309.735   19.413  303.548   19.267  214.693   6.7413  212.537   6.7584 2.156265 9.545730  0.92 
1 1 1    7    9   32 o  360.593   5.5933  878.719   26.777  ?   906.129   35.741  843.655   40.425  367.116   7.2584  354.069   8.5122 13.04770 11.18669     ? 
1 1 1    7    9   33 o   74.027   6.6315   38.012   6.3930  ?    43.870   8.5556   30.605   9.6197   80.729   7.9012   67.326   10.653 13.40336 13.26305     ? 
1 1 1    7    9   34 o  127.648   5.3720  110.162   9.0882  ?   106.541   13.843  112.906   12.049  125.755   8.2067  129.541   6.9343 -3.785599 10.74404     ? 
1 1 1    7    9   35 o  166.857   6.0621  189.706   12.624  ?   182.479   22.187  193.165   15.350  164.302   10.068  169.411   6.7554 -5.109177 12.12424     ? 
1 1 1    7    9   36 o   92.944   5.4250   58.252   6.7626  ?    59.156   9.6267   57.372   9.5022   93.657   7.6632   92.232   7.6810 1.424629 10.84999     ? 
1 1 1    7    9   37 f  216.125   5.2442  315.084   15.049  ?   314.798   19.918  315.465   22.972  216.101   6.8718  216.148   7.9236 -0.4721069E-01 10.48835     ? 
1 1 1    7    9   38 f  215.731   4.8451  313.909   14.012  ?   327.788   19.945  300.383   19.690  220.458   6.7451  211.003   6.9572 9.454788 9.690114     ? 
1 1 1    7    9   39 o  108.210   5.9337   79.537   8.5869  ?    75.758   12.435   82.981   11.872  105.697   8.7714  110.724   7.9938 -5.027267 11.86749     ? 
1 1 1    7    9   40 o   93.822   6.0139   61.576   7.3074  ?    50.792   11.277   69.382   9.5942   86.349   9.7366  101.295   7.0615 -14.94552 12.02772     ? 
1 1 1    7    9   41 o  159.844   5.9208  172.105   11.959  ?   178.728   20.905  168.883   14.581  161.748   9.6359  157.939   6.8828 3.808456 11.84161     ? 
1 1 1    7    9   42 o   47.449   8.6135   16.309   5.6591  ?    11.178   8.1364   21.117   7.8762   40.487   13.118   54.412   11.166 -13.92472 17.22707     ? 
1 1 1    7    9   43 o   73.944   6.5502   38.255   6.3171  ?    33.503   9.7743   41.664   8.2784   69.699   10.455   78.190   7.8935 -8.491013 13.10043     ? 
1 1 1    7    9   44 o   29.428   7.8092   3.6917   4.3556  ?    7.9275   6.5027   0.2451   5.8658   34.683   11.743   24.173   10.297 10.50996 15.61847     ? 
1 1 1    7    9   45 o  143.363   5.3553  139.651   10.266  ?   133.738   13.877  146.801   15.258  140.083   7.3854  146.644   7.7572 -6.561478 10.71062     ? 
1 1 1    7    9   46 o  140.275   5.5119  134.176   10.332  ?   126.380   13.893  143.819   15.452  135.810   7.6270  144.740   7.9595 -8.930557 11.02381     ? 
1 1 1    7    9   47 o   53.306   8.8164   23.140   6.1551  ?    13.102   11.094   27.604   7.3981   43.514   15.314   63.099   8.7413 -19.58507 17.63277     ? 
1 1 1    7    9   48 o  108.945   6.4990   83.179   9.4678  ?    81.515   13.850   84.639   12.972  107.721   9.5857  110.169   8.7785 -2.448250 12.99799     ? 
1 1 1    7    9   49 o  103.647   5.8015   74.328   8.0127  ?    87.268   11.883   63.537   10.851  111.994   7.9103   95.301   8.4887 16.69370 11.60302     ? 
1 1 1    7    9   50 o   33.763   8.2582   6.9138   5.0609  ?    0.3883   7.4604   12.477   6.8883   26.658   11.489   40.868   11.866 -14.20959 16.51632     ? 
1 1 1    7    9   51 o   76.525   7.4946   43.839   7.2002  ?    31.709   10.300   55.434   10.070   64.446   12.365   88.604   8.4728 -24.15820 14.98923     ? 
1 1 1    7    9   52 o   22.223   7.3441  -6.3656   5.5234  ?  -13.5789   9.1911  -2.2880   6.9104   21.174   10.283   23.272   10.488 -2.097906 14.68829     ? 
1 1 1    7    9   53 o   64.600   8.0591   32.521   6.7099  ?    29.771   10.120   34.679   8.9633   60.713   12.829   68.487   9.7574 -7.774715 16.11826     ? 
1 1 1    7    9   54 o   24.243   7.7119  -1.1776   5.2049  ?   -0.6820   6.8132  -1.8723   8.0661   23.738   10.577   24.749   11.226 -1.010685 15.42370     ? 
1 1 1    7    9   55 o   37.679   8.7242   11.496   5.2795  ?    7.5237   7.4482   15.507   7.4847   32.328   12.343   43.030   12.333 -10.70197 17.44849     ? 
1 1 1    7    9   56 o   27.486   8.2303   3.3299   5.3831  ?    6.7513   7.6062  -0.1037   7.6196   30.491   12.223   24.481   11.025 6.010731 16.46063     ? 
1 1 1    7   10    0 f   23.713   8.0487   5.5444   2.9571   90.000   5.7934   4.1874   5.2967   4.1765   24.272   11.424   23.155   11.341 0.000000 0.000000  0.47 
1 1 1    7   10    1 o  465.801   5.6591  1463.77   34.245  197.800  1482.84   43.488  1432.63   55.559  469.915   6.8997  461.686   8.9719 8.229767 11.31817  0.98 
1 1 1    7   10    2 o  268.254   5.6571  480.938   19.268  297.500  475.759   23.637  491.198   33.267  266.186   6.6203  270.322   9.1751 -4.135315 11.31418  0.93 
1 1 1    7   10    3 f  261.601   5.6947  462.759   18.848   95.400  468.918   23.177  450.730   32.388  264.268   6.5386  258.934   9.3256 5.333954 11.38941  0.92 
1 1 1    7   10    4 o  375.739   6.1586  943.624   29.338  125.300  933.122   35.931  964.628   50.816  372.745   7.1867  378.733   10.003 -5.987274 12.31725  0.96 
1 1 1    7   10    5 o  311.072   4.9345  646.320   19.926   7.0000  663.575   32.780  636.208   25.094  314.298   7.7757  307.847   6.0773 6.451202 9.868900  0.98 
1 1 1    7   10    6 o  153.824   5.6011  157.672   11.336   60.800  165.326   18.054  152.691   14.564  156.859   8.5812  150.789   7.2008 6.070602 11.20218  0.83 
1 1 1    7   10    7 o  434.867   5.3212  1269.98   31.038   23.400  1271.71   43.909  1268.25   43.879  435.164   7.5228  434.571   7.5278 0.5929260 10.64239  0.96 
1 1 1    7   10    8 o  265.355   4.9965  471.216   17.622  157.500  483.928   26.949  461.719   23.292  268.453   7.4844  262.257   6.6215 6.196350 9.992971  0.93 
1 1 1    7   10    9 o  227.815   4.9070  348.222   14.832  250.100  349.936   22.732  346.950   19.573  228.285   7.4238  227.345   6.4189 0.9405975 9.814028  0.92 
1 1 1    7   10   10 o  450.780   5.4170  1364.61   32.752  249.600  1372.39   46.399  1356.89   46.240  452.061   7.6522  449.499   7.6694 2.561890 10.83398  0.88 
1 1 1    7   10   11 o  279.115   5.0851  522.999   18.844  137.800  522.590   24.931  523.543   28.780  279.010   6.6619  279.219   7.6846 -0.2089539 10.17028  0.92 
1 1 1    7   10   12 o  270.323   4.6796  490.503   16.967  127.700  485.214   23.982  495.803   24.007  268.863   6.6502  271.783   6.5857 -2.920227 9.359281  0.62 
1 1 1    7   10   13 o  340.726   4.9398  779.237   22.575  147.200  780.909   31.960  777.572   31.893  341.091   6.9857  340.361   6.9861 0.7295227 9.879516  0.96 
1 1 1    7   10   14 o  381.348   5.5153  978.221   27.930  335.900  990.739   37.108  961.862   42.421  384.195   7.2010  378.501   8.3559 5.694733 11.03066  0.91 
1 1 1    7   10   15 o  426.911   6.8805  1229.24   38.646  329.300  1251.65   50.251  1196.79   60.463  431.758   8.6771  422.063   10.680 9.695404 13.76093  0.93 
1 1 1    7   10   16 o  405.698   6.0393  1105.12   32.862  307.100  1089.65   46.434  1120.64   46.513  402.851   8.5933  408.546   8.4881 -5.694580 12.07864  0.97 
1 1 1    7   10   17 o  206.509   5.2723  286.231   14.579  251.700  264.500   20.412  308.862   20.831  198.503   7.6665  214.515   7.2397 -16.01210 10.54458  0.71 
1 1 1    7   10   18 o  316.026   6.2642  665.666   26.088   58.100  696.365   41.320  645.318   33.640  322.009   9.5669  310.044   8.0893 11.96545 12.52840  0.92 
1 1 1    7   10   19 o  553.877   6.4594  2061.03   47.476  112.700  2052.64   72.560  2067.31   62.779  552.840   9.7853  554.914   8.4347 -2.074646 12.91879  0.99 
1 1 1    7   10   20 o  657.151   6.5747  2899.91   57.948   93.400  2849.86   81.603  2950.82   82.302  651.428   9.3393  662.874   9.2567 -11.44580 13.14949  0.96 
1 1 1    7   10   21 o  340.494   5.3900  779.375   24.367  318.000  770.732   37.095  785.934   32.316  338.806   8.1627  342.182   7.0411 -3.375946 10.77994  0.93 
1 1 1    7   10   22 o  208.247   5.0040  290.086   13.832  196.200  298.115   21.270  284.202   18.209  210.722   7.5254  205.772   6.5974 4.950256 10.00791  0.32 
1 1 1    7   10   23 o  329.545   4.9726  729.047   21.976  175.800  710.162   30.992  748.142   31.165  325.250   7.1042  333.840   6.9598 -8.590668 9.945287  0.94 
1 1 1    7   10   24 o  287.265   5.2726  555.902   20.090  126.100  567.131   26.656  541.135   30.568  290.661   6.8373  283.870   8.0283 6.791138 10.54524  0.84 
1 1 1    7   10   25 o  453.884   5.5308  1383.55   33.671  174.300  1391.98   47.765  1375.23   47.472  455.258   7.8221  452.510   7.8214 2.748077 11.06169  0.97 
1 1 1    7   10   26 o  293.401   4.8896  578.039   19.242  230.500  580.763   27.282  575.342   27.144  294.088   6.9162  292.713   6.9137 1.375519 9.779266  0.92 
1 1 1    7   10   27 o  518.325   5.8776  1804.70   40.853   0.2000  1861.28   58.210  1749.78   57.349  526.336   8.2453  510.314   8.3784 16.02264 11.75511  0.97 
1 1 1    7   10   28 o  268.949   5.2516  484.514   18.753  146.200  496.236   28.786  475.870   24.719  271.735   7.8978  266.164   6.9239 5.570496 10.50315  0.84 
1 1 1    7   10   29 o  262.359   5.2694  463.997   18.324  345.100  452.345   27.968  472.760   24.255  259.423   8.0376  265.295   6.8162 -5.871368 10.53872  0.93 
1 1 1    7   10   30 o   37.874   7.7065   9.4102   5.3428  248.000   17.667   6.5151  -7.5440   9.3360   50.343   10.001   25.405   11.728 24.93827 15.41303  0.92 
1 1 1    7   10   31 o  222.417   5.9130  337.661   16.638  178.300  348.065   20.558  317.910   28.327  227.580   6.7348  217.255   9.7209 10.32455 11.82599  0.86 
1 1 1    7   10   32 o  116.163   6.4010   92.469   9.3141  ?    95.472   11.407   86.463   16.134  119.142   7.1380  113.185   10.627 5.957794 12.80204     ? 
1 1 1    7   10   33 o  247.120   6.2209  408.297   20.222  ?   395.336   25.973  428.246   32.224  242.289   7.9922  251.951   9.5354 -9.662277 12.44183     ? 
1 1 1    7   10   34 o  188.388   5.2353  239.423   13.043  ?   236.205   20.135  241.750   17.120  187.230   8.0179  189.546   6.7338 -2.315933 10.47050     ? 
1 1 1    7   10   35 o  209.154   5.9390  295.436   15.606  ?   294.795   27.343  295.746   19.005  208.749   9.7656  209.558   6.7616 -0.8089752 11.87792     ? 
1 1 1    7   10   36 o   79.591   5.6297   42.862   5.9638  ?    49.689   8.5323   36.341   8.3393   85.837   7.4108   73.345   8.4768 12.49165 11.25950     ? 
1 1 1    7   10   37 o  235.378   5.2264  373.884   16.336  ?   373.123   21.625  374.895   24.932  235.207   6.8547  235.549   7.8913 -0.3418579 10.45276     ? 
1 1 1    7   10   38 o  201.741   4.8299  274.665   13.069  ?   272.529   18.529  276.780   18.435  200.952   6.8745  202.529   6.7863 -1.577301 9.659892     ? 
1 1 1    7   10   39 o  272.151   4.9326  500.585   18.004  ?   493.268   25.499  507.859   25.424  270.150   7.0371  274.153   6.9139 -4.003204 9.865268     ? 
1 1 1    7   10   40 o   49.516   7.5883   17.390   4.8861  ?    17.812   7.1547   17.021   6.6889   50.048   10.961   48.984   10.496 1.063469 15.17655     ? 
1 1 1    7   10   41 o   66.720   7.1514   30.275   6.3753  ?    33.672   9.5091   27.501   8.5925   70.094   10.114   63.347   10.113 6.747192 14.30273     ? 
1 1 1    7   10   42 o  136.598   5.3375  126.609   9.7231  ?   124.060   13.014  129.829   14.629  135.137   7.1795  138.058   7.8999 -2.920593 10.67491     ? 
1 1 1    7   10   43 o   41.204   8.4847   12.235   5.0642  ?    14.657   6.7381   9.0897   7.6770   45.127   11.188   37.282   12.759 7.844467 16.96945     ? 
1 1 1    7   10   44 o   65.724   6.7712   29.817   5.9456  ?    30.041   8.0788   29.554   8.7818   66.078   9.1151   65.370   10.016 0.7087479 13.54246     ? 
1 1 1    7   10   45 o   83.222   6.1560   47.444   6.8541  ?    45.743   9.3052   49.461   10.134   81.643   8.4973   84.801   8.9095 -3.157913 12.31195     ? 
1 1 1    7   10   46 o  112.703   6.2275   87.960   9.4115  ?    88.106   13.465   87.820   13.160  112.755   8.9033  112.650   8.7096 0.1046371 12.45493     ? 
1 1 1    7   10   47 o  136.255   5.2534  128.408   9.5386  ?   116.406   13.816  139.340   13.185  129.901   7.9295  142.608   6.8932 -12.70720 10.50683     ? 
1 1 1    7   10   48 o   68.547   8.6587   36.678   7.4283  ?    24.190   11.167   46.591   9.9487   55.663   14.729   81.431   9.1085 -25.76854 17.31745     ? 
1 1 1    7   10   49 f   83.963   6.3663   50.326   7.0308  ?    43.072   10.468   56.287   9.4901   77.910   10.017   90.017   7.8599 -12.10782 12.73268     ? 
1 1 1    7   10   50 o   41.616   9.2038   12.551   5.6779  ?    16.876   8.9587   9.6473   7.3404   46.578   13.534   36.653   12.477 9.924820 18.40763     ? 
1 1 1    7   10   51 o   31.982   8.8922   5.4849   5.7356  ?   -0.9330   10.245   8.4150   6.9222   29.361   13.033   34.604   12.101 -5.242973 17.78446     ? 
1 1 1    7   10   52 o   52.737   11.370   18.324   7.2625  ?    37.089   16.961   14.112   8.0364   63.303   18.688   42.172   12.957 21.13031 22.74046     ? 
1 1 1    7   10   53 o   46.093   9.6351   16.364   6.1912  ?    23.638   10.552   12.545   7.6457   52.640   14.488   39.546   12.706 13.09454 19.27029     ? 
1 1 1    7   10   54 o   23.865   7.6007  -2.6888   5.3586  ?   -8.1822   7.6476   2.6096   7.5106   20.359   9.7590   27.371   11.655 -7.011404 15.20139     ? 
1 1 1    7   10   55 o   26.137   7.7394   1.1418   5.0810  ?   -6.3642   7.5110   7.4747   6.8992   20.784   9.8817   31.491   11.914 -10.70713 15.47871     ? 
1 1 1    7   11    0 o  503.376   8.0173  1704.41   54.065   90.000  1675.19   76.163  1734.08   76.759  499.015   11.392  507.737   11.284 0.000000 0.000000  1.00 
1 1 1    7   11    1 o  430.388   5.7435  1248.73   32.815   36.200  1277.94   43.686  1210.90   49.710  436.237   7.4661  424.539   8.7297 11.69751 11.48700  0.97 
1 1 1    7   11    2 o  694.487   8.2387  3227.56   72.373  270.100  3193.48   88.445  3296.63  125.905  689.324   9.5659  699.651   13.416 -10.32721 16.47749  0.98 
1 1 1    7   11    3 o  417.709   6.4458  1177.84   34.082   46.800  1189.15   41.890  1155.70   58.618  420.822   7.4215  414.596   10.541 6.225586 12.89157  0.96 
1 1 1    7   11    4 o  452.924   7.0271  1388.60   41.800  315.200  1430.06   54.338  1328.51   65.422  461.374   8.7807  444.474   10.974 16.90067 14.05428  0.95 
1 1 1    7   11    5 o  176.711   5.1359  209.667   12.173  323.600  211.546   17.244  207.800   17.187  177.501   7.2427  175.921   7.2837 1.579834 10.27174  0.78 
1 1 1    7   11    6 o  322.511   5.9558  702.145   24.256  313.900  688.353   41.912  709.091   29.742  320.028   9.7639  324.993   6.8230 -4.964752 11.91164  0.85 
1 1 1    7   11    7 o  379.605   5.0873  967.514   25.900  332.800  985.712   36.766  949.586   36.492  383.151   7.1541  376.059   7.2347 7.091705 10.17459  0.93 
1 1 1    7   11    8 o  182.852   4.4422  224.431   10.895   79.400  226.277   15.427  222.594   15.388  183.603   6.2643  182.101   6.3002 1.501450 8.884470  0.87 
1 1 1    7   11    9 o  452.010   5.8444  1371.02   35.064   21.900  1380.31   53.682  1364.11   46.308  453.298   8.8292  450.721   7.6598 2.577301 11.68875  0.87 
1 1 1    7   11   10 o  613.773   6.2763  2529.82   51.664  130.000  2582.04   73.508  2478.85   72.628  620.035   8.8388  607.511   8.9130 12.52356 12.55255  0.98 
1 1 1    7   11   11 o  405.236   6.4327  1117.07   32.959  317.900  1147.05   40.651  1059.54   56.308  413.375   7.3317  397.096   10.572 16.27881 12.86535  0.95 
1 1 1    7   11   12 f  573.325   6.5327  2205.44   49.750  321.700  2193.14   65.841  2221.82   75.951  571.516   8.5890  575.135   9.8455 -3.618408 13.06541  0.97 
1 1 1    7   11   13 o  291.621   5.8658  575.327   21.661  135.900  584.523   26.676  557.530   37.111  295.121   6.7390  288.121   9.6028 6.999451 11.73152  0.94 
1 1 1    7   11   14 o  261.277   5.6621  456.059   18.812  242.300  451.381   23.116  465.233   32.372  259.343   6.6452  263.211   9.1695 -3.867340 11.32420  0.68 
1 1 1    7   11   15 o  482.404   6.4503  1562.44   41.727   19.600  1516.93   58.617  1609.20   59.414  475.277   9.1949  489.530   9.0487 -14.25287 12.90063  0.97 
1 1 1    7   11   16 f  677.574   8.1573  3081.49   69.876  198.100  3096.78  121.219  3073.88   85.513  678.600   13.318  676.548   9.4234 2.052063 16.31457  0.98 
1 1 1    7   11   17 o  309.315   5.5977  642.443   23.216  198.900  625.878   32.917  658.839   32.748  305.342   8.0374  313.288   7.7933 -7.946045 11.19533  0.59 
1 1 1    7   11   18 o  381.123   5.9476  975.168   30.403   11.700  982.214   43.076  968.173   42.919  382.495   8.3962  379.750   8.4260 2.745209 11.89511  0.97 
1 1 1    7   11   19 o  179.611   4.5854  216.476   11.044  267.500  223.021   15.706  210.074   15.533  182.298   6.4232  176.924   6.5456 5.372986 9.170725  0.81 
1 1 1    7   11   20 o  595.934   6.2110  2384.92   49.645  208.600  2404.40   70.424  2365.68   69.995  598.354   8.7748  593.514   8.7925 4.839722 12.42195  0.98 
1 1 1    7   11   21 o  219.754   5.0548  322.699   14.764   82.600  313.666   19.483  334.881   22.627  216.171   6.7195  223.337   7.5533 -7.165176 10.10955  0.59 
1 1 1    7   11   22 o  510.789   6.2314  1753.29   42.238   31.600  1746.38   64.548  1758.47   55.858  509.850   9.4388  511.727   8.1381 -1.876831 12.46272  0.97 
1 1 1    7   11   23 o  501.603   5.7438  1689.70   38.642  273.300  1670.46   54.593  1709.01   54.704  498.738   8.1609  504.468   8.0847 -5.729645 11.48751  0.95 
1 1 1    7   11   24 o  366.803   5.5619  906.302   27.068   21.600  922.665   35.923  884.807   41.172  370.687   7.2250  362.919   8.4580 7.767273 11.12377  0.94 
1 1 1    7   11   25 o  325.042   4.9769  709.471   21.698  124.900  712.769   30.765  706.206   30.607  325.794   7.0402  324.291   7.0367 1.503021 9.953865  0.93 
1 1 1    7   11   26 o  397.123   6.3784  1065.51   33.575  212.700  1099.65   44.620  1020.95   50.976  404.567   8.2227  389.678   9.7530 14.88834 12.75672  0.91 
1 1 1    7   11   27 o  352.120   5.1126  832.977   24.146  351.100  828.944   34.201  836.985   34.095  351.268   7.2589  352.972   7.2015 -1.704529 10.22511  0.95 
1 1 1    7   11   28 o  121.636   5.1043   99.402   8.3273  202.400   98.964   11.816   99.834   11.737  121.368   7.2586  121.903   7.1783 -0.5348892 10.20860  0.08 
1 1 1    7   11   29 o  142.368   5.2820  136.740   9.9582  105.400  132.984   15.240  139.539   13.155  140.628   8.0793  144.108   6.8059 -3.480255 10.56391  0.90 
1 1 1    7   11   30 o  347.372   5.4839  811.048   25.321   72.500  808.545   33.605  814.335   38.514  346.814   7.2240  347.930   8.2528 -1.115601 10.96789  0.96 
1 1 1    7   11   31 o  151.752   5.3375  155.297   10.721  ?   157.367   14.119  152.477   16.477  152.988   6.8807  150.515   8.1615 2.473206 10.67497     ? 
1 1 1    7   11   32 o  145.290   5.5740  142.250   10.852  ?   148.636   15.286  135.762   15.408  148.595   7.6697  141.985   8.0904 6.610306 11.14801     ? 
1 1 1    7   11   33 o  280.005   5.6229  528.225   21.115  ?   518.007   29.888  538.406   29.833  277.288   8.0359  282.721   7.8672 -5.433685 11.24583     ? 
1 1 1    7   11   34 o  374.618   5.6487  942.801   28.064  ?   969.768   43.313  923.288   36.844  379.076   8.5185  370.159   7.4208 8.917053 11.29745     ? 
1 1 1    7   11   35 o  188.054   5.2447  237.555   13.094  ?   244.587   20.128  232.395   17.241  190.392   7.8817  185.715   6.9214 4.676987 10.48931     ? 
1 1 1    7   11   36 o  125.306   5.4109  106.008   9.0102  ?   105.965   11.958  106.065   13.704  125.333   7.1133  125.278   8.1556 0.5530548E-01 10.82188     ? 
1 1 1    7   11   37 o  111.985   5.1247   84.985   7.6522  ?    74.385   10.817   95.603   10.826  104.922   7.6864  119.047   6.7801 -14.12547 10.24947     ? 
1 1 1    7   11   38 o  218.335   4.8205  321.926   14.116  ?   322.773   20.058  321.095   19.870  218.615   6.8406  218.056   6.7937 0.5585632 9.640989     ? 
1 1 1    7   11   39 o  132.678   4.9674  119.102   8.8367  ?   116.394   12.563  121.753   12.432  131.167   7.1409  134.190   6.9070 -3.023193 9.934768     ? 
1 1 1    7   11   40 o   56.898   7.0082   22.431   5.2408  ?    23.429   7.5970   21.525   7.2390   58.544   9.6747   55.251   10.142 3.292900 14.01637     ? 
1 1 1    7   11   41 o  142.930   5.8558  139.980   11.081  ?   113.396   15.526  167.586   15.821  128.818   8.9858  157.042   7.5111 -28.22426 11.71157     ? 
1 1 1    7   11   42 o   40.574   8.5744   11.561   5.0000  ?    10.904   6.6864   12.396   7.5307   39.330   11.763   41.817   12.478 -2.486263 17.14871     ? 
1 1 1    7   11   43 f  174.274   6.2098  207.457   13.545  ?   205.579   16.413  211.466   23.983  173.764   7.0420  174.784   10.230 -1.020035 12.41962     ? 
1 1 1    7   11   44 o  166.392   6.0356  190.280   12.815  ?   191.615   15.894  187.798   21.665  167.788   7.0626  164.997   9.7894 2.790176 12.07111     ? 
1 1 1    7   11   45 o   73.558   8.8376   37.013   7.6451  ?    34.586   8.9313   43.666   14.788   70.638   9.4265   76.477   14.952 -5.838737 17.67517     ? 
1 1 1    7   11   46 o   91.889   7.7889   59.653   9.5824  ?    59.890   13.983   59.444   13.158   91.920   11.341   91.858   10.679 0.6208038E-01 15.57784     ? 
1 1 1    7   11   47 o   29.427   8.0976   3.8948   4.8954  ?   -3.0176   8.4447   7.3936   6.0079   25.800   11.614   33.055   11.287 -7.254379 16.19525     ? 
1 1 1    7   11   48 o   35.962   8.8035   8.6974   5.2934  ?    5.6876   7.4248   11.809   7.5488   31.963   12.295   39.961   12.603 -7.998230 17.60706     ? 
1 1 1    7   11   49 o   42.117   8.6633   13.349   5.1530  ?    12.713   8.0435   13.791   6.7111   41.308   13.007   42.925   11.446 -1.617065 17.32665     ? 
1 1 1    7   11   50 o  104.502   5.8312   77.409   8.1084  ?    68.669   11.687   85.520   11.259   98.394   8.8557  110.609   7.5888 -12.21470 11.66247     ? 
1 1 1    7   11   51 o   33.805   8.1790   6.5648   5.5242  ?   -5.7779   8.8653   14.400   7.0632   24.325   11.299   43.286   11.829 -18.96068 16.35793     ? 
1 1 1    7   11   52 o   24.236   7.6132  -0.8309   4.9875  ?   -6.4080   8.6958   1.9031   6.0884   23.255   10.927   25.216   10.604 -1.961304 15.22636     ? 
1 1 1    7   11   53 o   27.319   8.4531   1.0019   5.3771  ?    3.4092   10.009   0.0251   6.3753   30.949   13.323   23.689   10.408 7.259956 16.90619     ? 
1 1 1    7   11   54 o   36.201   9.6126   10.099   6.4485  ?    13.394   9.1359   6.8281   9.1032   39.691   13.901   32.712   13.281 6.979195 19.22517     ? 
1 1 1    7   11   55 o   36.363   9.1161   11.989   6.3072  ?    2.2750   10.956   16.805   7.7136   29.382   13.227   43.344   12.548 -13.96163 18.23225     ? 
1 1 1    7   12    0 o  228.611   7.9495  357.988   22.807   90.000  340.118   39.022  367.260   28.108  223.839   13.100  233.384   9.0095 -0.000000 0.000000  0.44 
1 1 1    7   12    1 o  117.476   5.5590   96.399   8.1503   16.500  104.124   10.092   81.908   13.821  124.550   6.0407  110.402   9.3337 14.14777 11.11791  0.81 
1 1 1    7   12    2 o  246.494   5.9329  409.054   19.232  245.400  412.862   24.923  403.449   30.237  247.956   7.4937  245.032   9.2002 2.923187 11.86583  0.93 
1 1 1    7   12    3 o  158.895   5.5065  173.083   11.025  101.000  180.508   13.615  158.941   18.791  163.988   6.1900  153.801   9.1089 10.18652 11.01304  0.83 
1 1 1    7   12    4 o  696.564   8.7324  3264.61   79.959  122.100  3263.19  103.283  3266.75  126.323  696.607   11.054  696.521   13.521 0.8599854E-01 17.46483  0.98 
1 1 1    7   12    5 o  270.791   5.4119  492.362   19.655  341.100  501.891   27.896  482.967   27.697  273.395   7.6072  268.187   7.6997 5.207703 10.82384  0.96 
1 1 1    7   12    6 o  620.346   8.1641  2591.63   66.578  345.300  2567.76  104.908  2607.73   86.150  617.784   12.660  622.908   10.311 -5.123291 16.32810  0.98 
1 1 1    7   12    7 o  232.124   4.9258  361.128   15.169  269.500  365.370   23.297  358.006   19.986  233.291   7.4453  230.957   6.4516 2.333588 9.851649  0.84 
1 1 1    7   12    8 o  355.785   4.9883  849.657   23.805  289.600  850.348   33.687  848.969   33.643  355.930   7.0562  355.641   7.0528 0.2885742 9.976562  0.84 
1 1 1    7   12    9 o  475.521   7.1170  1518.01   44.473   51.800  1523.80   70.393  1514.17   57.374  476.197   11.021  474.845   9.0081 1.351166 14.23398  0.98 
1 1 1    7   12   10 o  288.048   5.1154  556.972   19.584  160.800  557.391   26.005  556.423   29.766  288.190   6.7275  287.907   7.7079 0.2823486 10.23088  0.81 
1 1 1    7   12   11 o  355.480   6.0517  840.318   27.312  178.700  823.834   33.430  873.405   47.363  350.350   7.1139  360.610   9.7921 -10.25989 12.10339  0.89 
1 1 1    7   12   12 o  181.885   4.8845  222.816   11.783  294.600  227.607   15.638  216.523   17.923  184.166   6.3307  179.604   7.4400 4.561707 9.768918  0.81 
1 1 1    7   12   13 o  223.999   5.2703  336.823   15.833  283.300  341.002   22.347  332.610   22.436  225.395   7.3917  222.602   7.5144 2.794037 10.54051  0.95 
1 1 1    7   12   14 o  509.309   6.1769  1740.95   41.780  307.300  1746.91   63.772  1736.48   55.301  510.029   9.3220  508.588   8.1066 1.441406 12.35385  0.98 
1 1 1    7   12   15 o  425.958   5.7435  1217.20   32.494  123.300  1224.06   49.604  1212.04   43.005  426.979   8.6613  424.936   7.5453 2.043335 11.48692  0.97 
1 1 1    7   12   16 o  166.540   5.8805  196.376   12.003  148.100  159.535   20.748  214.908   14.716  154.119   10.037  178.960   6.1306 -24.84180 11.76110  0.38 
1 1 1    7   12   17 o  637.583   6.9511  2725.43   58.815   74.700  2763.78   90.260  2697.12   77.537  641.408   10.492  633.758   9.1214 7.649719 13.90223  0.98 
1 1 1    7   12   18 o  585.360   7.4980  2284.97   55.544  108.700  2250.82   67.838  2354.43   96.745  578.952   8.7359  591.768   12.189 -12.81537 14.99592  0.98 
1 1 1    7   12   19 o  303.483   4.8593  618.190   19.780   95.000  624.557   28.076  611.917   27.870  305.035   6.8623  301.932   6.8818 3.103241 9.718535  0.28 
1 1 1    7   12   20 o  213.683   4.6621  306.505   13.361  278.800  304.429   18.995  308.537   18.796  212.965   6.6498  214.401   6.5362 -1.435226 9.324228  0.92 
1 1 1    7   12   21 o  404.498   5.2629  1098.55   28.553  201.500  1088.77   40.411  1108.30   40.348  402.698   7.4816  406.298   7.4038 -3.600159 10.52572  0.97 
1 1 1    7   12   22 o  244.624   6.0181  398.986   19.353  193.700  416.442   30.872  387.685   24.840  248.966   9.2448  240.282   7.7074 8.684311 12.03618  0.77 
1 1 1    7   12   23 o  315.290   4.9542  667.523   20.950   22.900  657.460   29.637  677.573   29.617  312.912   7.0614  317.668   6.9509 -4.756073 9.908501  0.94 
1 1 1    7   12   24 o  276.073   5.2231  510.947   19.156  129.900  505.294   25.328  518.502   29.281  274.318   6.8837  277.827   7.8575 -3.509674 10.44630  0.92 
1 1 1    7   12   25 o   46.858   7.0157   15.544   4.3725  352.500   9.8466   6.3175   20.784   6.0579   38.095   11.443   55.620   8.1202 -17.52440 14.03144  0.45 
1 1 1    7   12   26 o  326.217   5.0166  714.925   21.949  331.500  708.543   31.124  721.238   30.957  324.765   7.1451  327.669   7.0436 -2.904297 10.03321  0.93 
1 1 1    7   12   27 f  676.080   6.7172  3074.77   60.913  172.400  3062.65   86.111  3086.92   86.177  674.743   9.5147  677.417   9.4845 -2.674072 13.43446  0.99 
1 1 1    7   12   28 o  150.224   4.7885  151.618   9.6448  308.900  157.463   13.719  145.906   13.562  153.090   6.6809  147.358   6.8618 5.732269 9.577006  0.37 
1 1 1    7   12   29 o  140.362   5.5626  132.582   10.453  288.100  130.954   15.203  134.041   14.396  139.532   8.1232  141.193   7.6017 -1.660583 11.12529  0.82 
1 1 1    7   12   30 f  194.053   5.1276  254.677   13.216  ?   264.981   17.717  241.751   19.844  198.545   6.6527  189.560   7.8047 8.984665 10.25527     ? 
1 1 1    7   12   31 o  320.306   6.2093  696.075   25.067  ?   705.408   30.715  677.462   43.378  323.813   7.0718  316.798   10.208 7.014374 12.41868     ? 
1 1 1    7   12   32 f  208.556   5.4879  293.030   15.323  ?   316.367   21.833  270.377   21.511  216.770   7.5092  200.342   8.0051 16.42792 10.97586     ? 
1 1 1    7   12   33 o  103.160   5.5601   70.280   7.5990  ?    81.217   11.944   62.843   9.8496  109.749   8.1139   96.571   7.6041 13.17786 11.12013     ? 
1 1 1    7   12   34 o   32.057   8.5524   5.3283   4.7730  ?    2.0245   9.1983   6.5457   5.5836   31.920   13.197   32.193   10.882 -0.2726002 17.10488     ? 
1 1 1    7   12   35 o   37.738   7.5858   9.3993   4.5271  ?    2.3193   6.5385   15.919   6.2742   27.909   11.282   47.566   10.144 -19.65642 15.17151     ? 
1 1 1    7   12   36 o   77.374   6.1948   41.339   6.2897  ?    45.988   8.4017   35.411   9.4868   82.513   7.5913   72.235   9.7915 10.27886 12.38958     ? 
1 1 1    7   12   37 o  164.095   4.8177  181.944   10.594  ?   173.952   15.040  189.813   14.925  160.488   6.9869  167.702   6.6350 -7.214630 9.635338     ? 
1 1 1    7   12   38 o  138.408   5.2318  129.087   9.6790  ?   123.489   13.053  135.926   14.426  135.121   7.2024  141.696   7.5903 -6.574799 10.46356     ? 
1 1 1    7   12   39 o  136.662   4.9638  126.543   9.0934  ?   122.815   12.944  130.176   12.778  134.646   7.1670  138.678   6.8696 -4.032700 9.927636     ? 
1 1 1    7   12   40 o   94.270   9.3948   61.864   11.733  ?    62.436   18.078   61.449   15.422   94.369   14.282   94.172   12.209 0.1970139 18.78952     ? 
1 1 1    7   12   41 o   73.285   6.5358   36.711   6.3424  ?    37.441   9.8205   36.188   8.3071   73.789   9.9225   72.782   8.5094 1.006447 13.07156     ? 
1 1 1    7   12   42 o  104.059   5.4420   74.297   7.5348  ?    64.301   10.736   84.001   10.578   96.989   8.2523  111.129   7.0966 -14.13982 10.88400     ? 
1 1 1    7   12   43 o  159.956   5.9233  169.997   12.161  ?   158.191   14.933  193.246   20.956  152.355   7.3076  167.556   9.3242 -15.20120 11.84661     ? 
1 1 1    7   12   44 o  176.628   4.9530  212.738   11.734  ?   211.426   16.618  214.043   16.570  176.072   7.0368  177.184   6.9723 -1.112915 9.906057     ? 
1 1 1    7   12   45 o   80.630   7.1226   46.353   7.4960  ?    35.069   10.717   57.159   10.488   70.381   11.353   90.879   8.6044 -20.49825 14.24515     ? 
1 1 1    7   12   46 o   26.323   7.6915  -0.4887   4.3824  ?    6.4431   7.6406  -3.8870   5.3498   33.402   12.560   19.244   8.8817 14.15769 15.38299     ? 
1 1 1    7   12   47 o   42.887   8.6874   14.541   5.4950  ?    7.8652   9.2847   18.140   6.8172   36.179   13.789   49.594   10.571 -13.41538 17.37486     ? 
1 1 1    7   12   48 o   61.032   8.8402   27.997   6.9749  ?    28.055   10.281   27.947   9.4938   60.845   12.993   61.218   11.991 -0.3729630 17.68032     ? 
1 1 1    7   12   49 o   26.566   7.8969   0.8056   5.1030  ?   -6.7456   8.5366   5.0043   6.3655   23.368   10.931   29.763   11.400 -6.394196 15.79385     ? 
1 1 1    7   12   50 o   20.379   6.7896  -8.7454   4.7979  ?   -1.3102   7.4500 -14.0149   6.2718   24.996   11.104   15.761   7.8168 9.235153 13.57912     ? 
1 1 1    7   12   51 o   29.037   8.0917  -0.2922   4.9388  ?    11.970   8.6248  -6.2743   6.0242   39.335   13.522   18.739   8.8920 20.59609 16.18334     ? 
1 1 1    7   12   52 o   22.611   7.3194  -2.9831   4.9778  ?   -6.5545   8.1523  -0.8600   6.2855   22.296   10.509   22.926   10.191 -0.6299038 14.63871     ? 
1 1 1    7   12   53 o   35.951   9.1761   9.7906   5.5983  ?    13.436   8.9151   7.4170   7.1935   39.775   13.743   32.127   12.163 7.648254 18.35217     ? 
1 1 1    7   12   54 f   36.635   9.8249   10.025   6.3278  ?    6.8176   7.6931   16.735   11.127   31.223   12.366   42.048   15.271 -10.82523 19.64988     ? 
1 1 1    7   13    0 o  392.127   8.4812  1049.76   38.599   90.000  1006.50   76.090  1064.74   44.790  386.191   14.738  398.063   8.3973 -0.000000 0.000000  0.34 
1 1 1    7   13    1 o  270.128   5.8121  498.838   19.790   60.300  517.361   24.404  463.266   33.819  277.642   6.5532  262.613   9.6010 15.02902 11.62427  0.89 
1 1 1    7   13    2 o  484.635   6.7998  1566.02   41.771  247.300  1542.63   51.099  1613.14   72.519  479.343   7.9477  489.927   11.036 -10.58444 13.59963  0.96 
1 1 1    7   13    3 f  442.625   6.5427  1306.24   36.726  283.200  1286.89   44.951  1345.08   63.691  437.833   7.6544  447.417   10.613 -9.583313 13.08534  0.95 
1 1 1    7   13    4 o  267.936   5.7546  485.923   19.512  120.100  494.155   24.022  469.957   33.453  271.349   6.6002  264.522   9.4287 6.826416 11.50925  0.85 
1 1 1    7   13    5 o  908.258   9.3655  5548.00  114.093   16.100  5583.90  161.792  5512.48  160.916  911.182   13.238  905.334   13.252 5.848022 18.73101  0.99 
1 1 1    7   13    6 o  140.190   5.6887  129.501   10.543  174.000  146.055   16.705  118.542   13.591  147.491   8.4440  132.889   7.6251 14.60211 11.37733  0.41 
1 1 1    7   13    7 o  740.262   8.1212  3682.01   80.629  162.300  3746.88  114.834  3618.94  113.237  746.694   11.466  733.830   11.504 12.86444 16.24246  0.98 
1 1 1    7   13    8 o  213.829   4.8889  307.946   13.878   69.700  314.896   18.472  298.940   21.028  216.621   6.3575  211.037   7.4288 5.583450 9.777821  0.96 
1 1 1    7   13    9 o   88.480   6.2082   52.520   7.3459  132.500   58.260   10.573   47.164   10.214   93.153   8.4620   83.806   9.0862 9.346405 12.41631  0.82 
1 1 1    7   13   10 o  206.151   4.9046  285.423   13.423   49.900  286.606   17.779  283.855   20.471  206.660   6.4138  205.643   7.4218 1.016861 9.809160  0.65 
1 1 1    7   13   11 o  627.087   7.8647  2669.09   62.369   25.000  2725.02   76.817  2560.89  106.839  637.035   8.9902  617.139   12.907 19.89636 15.72932  0.97 
1 1 1    7   13   12 o  432.341   6.1474  1255.00   35.646   53.900  1236.18   50.280  1274.01   50.544  429.081   8.7364  435.601   8.6507 -6.520050 12.29473  0.94 
1 1 1    7   13   13 o  705.226   7.3622  3337.84   68.932   9.5000  3362.31  105.443  3319.58   91.093  707.400   11.113  703.052   9.6599 4.348511 14.72446  0.99 
1 1 1    7   13   14 o  1292.57   11.625 11250.50  199.455  286.500 11245.71  304.720 11254.09  263.824  1291.95   17.584  1293.18   15.210 -1.229004 23.24986  0.99 
1 1 1    7   13   15 o  249.360   5.0479  414.536   16.732  101.300  437.482   25.708  397.672   22.039  255.297   7.5075  243.424   6.7499 11.87248 10.09574  0.87 
1 1 1    7   13   16 o  419.163   6.6271  1198.42   34.952  218.300  1125.85   60.130  1235.45   42.954  409.319   10.952  429.007   7.4647 -19.68820 13.25428  0.87 
1 1 1    7   13   17 o  294.728   4.8203  583.047   19.054  322.700  590.799   26.988  575.342   26.906  296.683   6.7820  292.774   6.8517 3.909302 9.640577  0.86 
1 1 1    7   13   18 o  537.800   6.3854  1939.20   45.573  250.200  1918.89   60.076  1966.74   69.942  534.547   8.3790  541.053   9.6377 -6.506226 12.77076  0.97 
1 1 1    7   13   19 o  1046.23   10.453  7372.31  146.689  259.100  7357.30  207.375  7387.35  207.523  1045.17   14.793  1047.30   14.773 -2.137939 20.90612  0.99 
1 1 1    7   13   20 o  651.914   6.5567  2854.99   57.328  283.300  2807.04   80.774  2903.67   81.377  646.393   9.3164  657.435   9.2284 -11.04175 13.11333  0.96 
1 1 1    7   13   21 o  263.995   4.7912  467.873   16.965   25.900  467.248   24.066  468.491   23.919  263.819   6.8009  264.172   6.7505 -0.3526917 9.582344  0.92 
1 1 1    7   13   22 o  133.928   5.2208  120.698   9.2453  115.700  119.021   14.282  121.908   12.130  133.110   7.9992  134.747   6.7114 -1.636993 10.44170  0.89 
1 1 1    7   13   23 o  228.744   5.0841  351.114   15.474   96.100  349.298   20.597  353.468   23.447  228.084   6.7325  229.404   7.6200 -1.319580 10.16812  0.92 
1 1 1    7   13   24 o   99.234   5.9301   68.366   7.6339  175.800   79.862   10.205   53.760   11.503  109.050   6.9769   89.418   9.5910 19.63245 11.86022  0.81 
1 1 1    7   13   25 o  699.558   6.8498  3292.43   64.272  271.700  3281.99   90.896  3302.87   90.893  698.446   9.7026  700.671   9.6715 -2.224670 13.69955  0.96 
1 1 1    7   13   26 o  285.700   4.9015  548.342   18.782   28.500  541.998   26.587  554.661   26.536  284.047   6.9783  287.353   6.8849 -3.305511 9.802927  0.79 
1 1 1    7   13   27 o  201.707   4.7434  273.410   12.831  135.400  268.885   18.198  277.884   18.094  200.042   6.7824  203.371   6.6332 -3.328445 9.486871  0.78 
1 1 1    7   13   28 o  190.311   5.0596  242.448   12.837   5.9000  234.843   17.118  252.220   19.404  186.934   6.8273  193.687   7.4690 -6.752655 10.11915  0.56 
1 1 1    7   13   29 o  254.224   5.5710  434.742   18.992  ?   439.538   27.209  430.185   26.522  255.585   7.9370  252.863   7.8197 2.721756 11.14195     ? 
1 1 1    7   13   30 o   33.759   7.7665   7.4494   4.0392  ?    6.5004   6.0515   8.2119   5.4245   32.687   11.321   34.831   10.635 -2.144089 15.53299     ? 
1 1 1    7   13   31 o   43.359   8.9118   11.056   5.6250  ?    5.7169   7.0353   20.517   9.3654   32.787   12.106   53.931   13.081 -21.14371 17.82350     ? 
1 1 1    7   13   32 o  282.052   4.8974  535.586   18.528  ?   536.653   26.257  534.528   26.147  282.330   6.9338  281.773   6.9183 0.5568848 9.794883     ? 
1 1 1    7   13   33 f  140.670   5.2761  132.087   9.8575  ?   142.595   15.249  124.544   12.920  145.391   7.8195  135.948   7.0853 9.442841 10.55210     ? 
1 1 1    7   13   34 o  122.053   5.4058  100.808   8.7132  ?    98.944   13.496  102.140   11.410  121.013   8.3148  123.093   6.9106 -2.079903 10.81168     ? 
1 1 1    7   13   35 o  228.301   4.8164  351.537   14.748  ?   353.056   20.975  350.051   20.740  228.784   6.8353  227.818   6.7874 0.9664917 9.632782     ? 
1 1 1    7   13   36 o   58.958   7.3812   24.980   5.5313  ?    30.531   7.4925   18.332   8.2003   67.148   8.3189   50.767   12.195 16.38116 14.76243     ? 
1 1 1    7   13   37 o  163.168   5.1462  179.209   11.210  ?   171.697   15.025  188.643   16.838  159.375   7.0284  166.960   7.5188 -7.585175 10.29231     ? 
1 1 1    7   13   38 o   40.428   7.9605   11.588   4.4742  ?    10.888   6.6325   12.173   6.0611   39.465   11.696   41.392   10.802 -1.927181 15.92104     ? 
1 1 1    7   13   39 o  199.794   4.8551  270.464   13.009  ?   267.499   18.475  273.381   18.322  198.689   6.9323  200.900   6.7994 -2.211853 9.710234     ? 
1 1 1    7   13   40 o   43.894   8.3933   14.025   5.0132  ?    12.190   8.1241   15.154   6.3708   41.771   13.059   46.017   10.547 -4.245880 16.78669     ? 
1 1 1    7   13   41 o  113.771   6.5112   88.942   9.2047  ?    88.345   16.409   89.216   11.119  113.007   10.826  114.534   7.2376 -1.526909 13.02234     ? 
1 1 1    7   13   42 o   68.804   7.6758   34.857   6.5786  ?    26.076   10.024   41.501   8.7190   59.789   12.880   77.819   8.3532 -18.03026 15.35158     ? 
1 1 1    7   13   43 o   61.784   8.3093   27.333   6.4664  ?    27.800   8.1054   26.516   10.725   63.492   9.5177   60.076   13.623 3.415321 16.61868     ? 
1 1 1    7   13   44 o   99.910   6.0002   70.166   7.8593  ?    61.116   11.942   77.081   10.439   93.763   9.4953  106.056   7.3381 -12.29277 12.00037     ? 
1 1 1    7   13   45 o   32.641   8.3283   6.4868   4.7472  ?    4.3150   6.8140   8.5350   6.6173   29.973   11.709   35.309   11.847 -5.336395 16.65670     ? 
1 1 1    7   13   46 o   81.448   6.6330   47.138   7.0595  ?    44.067   11.085   49.232   9.1563   78.720   10.499   84.177   8.1097 -5.457275 13.26609     ? 
1 1 1    7   13   47 o  109.194   6.1235   83.202   8.7798  ?    85.143   13.962   81.933   11.292  109.780   9.4820  108.608   7.7513 1.171700 12.24707     ? 
1 1 1    7   13   48 o   39.357   8.4457   11.136   5.0454  ?    15.894   7.3287   6.8497   6.9564   45.865   11.834   32.850   12.053 13.01423 16.89132     ? 
1 1 1    7   13   49 o   23.628   7.3373  -0.8012   4.4938  ?    0.6313   6.4703  -2.1362   6.2461   25.036   10.743   22.219   9.9962 2.817722 14.67459     ? 
1 1 1    7   13   50 o   17.679   6.0191  -8.0672   4.2057  ?   -9.9093   6.4233  -6.6847   5.5643   17.740   8.6108   17.619   8.4128 0.1200523 12.03828     ? 
1 1 1    7   13   51 f   29.722   8.2975   4.7461   4.8794  ?    7.3732   7.4612   2.7828   6.4499   32.813   12.396   26.631   11.034 6.181126 16.59507     ? 
1 1 1    7   13   52 f   54.020   8.8898   24.228   6.3288  ?    26.425   8.6266   21.667   9.3135   57.548   11.577   50.491   13.494 7.056770 17.77951     ? 
1 1 1    7   13   53 o   47.176   9.7466   19.180   6.9913  ?    11.324   9.6845   27.729   10.103   37.375   14.121   56.978   13.438 -19.60375 19.49329     ? 
1 1 1    7   13   54 o   40.709   11.244   14.346   8.0515  ?    9.8612   9.4106   26.596   15.553   34.286   13.646   47.132   17.874 -12.84636 22.48777     ? 
1 1 1    7   14    0 o  301.884   7.8310  617.682   27.490   90.000  607.225   54.285  621.288   31.879  299.775   13.564  303.994   7.8301 -0.000000 0.000000  0.90 
1 1 1    7   14    1 o  245.958   5.4947  409.740   16.370  255.000  414.706   19.424  397.564   30.411  248.604   5.8250  243.312   9.3186 5.292068 10.98938  0.88 
1 1 1    7   14    2 o  598.571   7.6477  2424.20   57.994  333.200  2460.03   71.438  2354.93   99.319  605.288   8.7991  591.855   12.511 13.43353 15.29539  0.96 
1 1 1    7   14    3 o  940.678   10.747  5953.41  132.893  106.500  5944.15  171.615  5967.27  210.029  940.099   13.610  941.258   16.636 -1.158813 21.49380  0.99 
1 1 1    7   14    4 o  175.528   5.8529  210.074   13.429  136.300  223.333   17.483  190.993   20.973  182.413   7.1455  168.644   9.2717 13.76970 11.70570  0.88 
1 1 1    7   14    5 o  181.726   6.9384  212.186   15.054   31.300  201.592   17.451  243.008   29.766  173.300   7.5074  190.152   11.671 -16.85175 13.87689  0.86 
1 1 1    7   14    6 o  199.989   7.4651  255.687   19.179  233.500  226.983   23.433  313.948   33.384  183.841   9.5028  216.137   11.516 -32.29671 14.93024  0.92 
1 1 1    7   14    7 o  731.457   8.0816  3594.76   79.276  229.200  3506.10  111.302  3686.04  112.942  722.298   11.488  740.616   11.369 -18.31824 16.16318  0.98 
1 1 1    7   14    8 o  986.363   9.9710  6545.01  131.916  159.900  6543.04  186.617  6546.98  186.499  986.213   14.108  986.512   14.094 -0.2991333 19.94194  0.99 
1 1 1    7   14    9 o  533.239   6.7422  1909.36   48.217  229.800  1949.24   68.585  1870.39   67.801  538.747   9.4912  527.730   9.5785 11.01624 13.48442  0.93 
1 1 1    7   14   10 o  317.128   6.2143  671.009   25.951  243.800  653.758   33.442  697.122   41.143  312.069   7.9894  322.187   9.5206 -10.11804 12.42866  0.94 
1 1 1    7   14   11 o  179.258   5.3215  215.699   12.794  338.500  216.980   18.004  214.392   18.183  179.797   7.4657  178.719   7.5854 1.078079 10.64308  0.92 
1 1 1    7   14   12 o  515.651   6.2142  1779.92   42.521  123.100  1821.38   65.408  1749.56   55.960  520.796   9.3635  510.505   8.1724 10.29132 12.42837  0.98 
1 1 1    7   14   13 o  714.379   7.4565  3429.07   70.695  189.600  3424.79  108.063  3432.27   93.473  713.899   11.285  714.859   9.7486 -0.9603271 14.91293  0.98 
1 1 1    7   14   14 o  392.526   5.5901  1030.94   29.133   25.000  1058.08   44.745  1010.98   38.384  396.967   8.4037  388.084   7.3739 8.883667 11.18015  0.98 
1 1 1    7   14   15 o  309.627   5.2114  640.028   21.471   80.500  617.053   28.406  670.652   32.795  303.196   6.9849  316.058   7.7360 -12.86246 10.42284  0.92 
1 1 1    7   14   16 o  603.955   7.2209  2450.95   58.493  330.900  2473.59   83.159  2428.79   82.290  606.713   10.219  601.197   10.205 5.516724 14.44175  0.95 
1 1 1    7   14   17 o  533.291   5.8783  1909.88   42.047   17.900  1891.61   59.372  1928.26   59.554  530.730   8.3404  535.852   8.2860 -5.121582 11.75668  0.97 
1 1 1    7   14   18 o   68.493   6.2067   30.762   5.6321  356.000   25.622   7.3634   38.008   8.7429   61.761   8.8887   75.225   8.6650 -13.46436 12.41335  0.70 
1 1 1    7   14   19 o  271.322   4.8112  494.209   17.508  120.300  490.409   24.818  497.974   24.703  270.282   6.8459  272.362   6.7621 -2.079956 9.622466  0.93 
1 1 1    7   14   20 o  192.513   4.6802  248.847   12.083  191.300  245.775   17.164  251.867   17.014  191.332   6.6880  193.693   6.5488 -2.361053 9.360326  0.91 
1 1 1    7   14   21 o  355.423   5.5088  849.859   25.967  312.000  839.704   39.695  857.455   34.332  353.520   8.3713  357.326   7.1632 -3.805573 11.01769  0.49 
1 1 1    7   14   22 o  228.631   4.7676  350.865   14.616  344.200  363.644   20.856  338.532   20.489  232.723   6.6813  224.539   6.8029 8.184067 9.535195  0.94 
1 1 1    7   14   23 o  292.475   5.6191  574.800   22.043  349.600  576.256   31.096  573.330   31.252  292.849   7.9165  292.100   7.9767 0.7487793 11.23825  0.89 
1 1 1    7   14   24 o  361.722   5.1371  879.081   24.922  127.000  866.496   35.208  891.719   35.282  359.123   7.3093  364.321   7.2202 -5.197296 10.27411  0.91 
1 1 1    7   14   25 o  627.698   6.4283  2650.07   54.120  305.500  2627.89   76.428  2672.39   76.648  625.058   9.1160  630.338   9.0658 -5.279602 12.85655  0.97 
1 1 1    7   14   26 o  519.739   5.8640  1816.84   40.878   89.700  1837.01   58.014  1796.95   57.609  522.607   8.2762  516.872   8.3097 5.735291 11.72801  0.98 
1 1 1    7   14   27 o  218.121   5.1204  319.232   14.873  194.200  314.939   19.819  324.767   22.504  216.475   6.8258  219.768   7.6343 -3.293518 10.24081  0.69 
1 1 1    7   14   28 o  144.087   5.0890  138.413   9.7853  ?   127.967   13.058  151.792   14.778  137.948   7.0573  150.226   7.3340 -12.27795 10.17809     ? 
1 1 1    7   14   29 o  234.979   5.2113  372.041   16.211  ?   368.566   24.962  374.577   21.319  233.962   7.9543  235.995   6.7350 -2.032990 10.42261     ? 
1 1 1    7   14   30 o   85.344   6.2143   49.113   7.1132  ?    49.651   10.044   48.572   10.075   85.816   8.7259   84.872   8.8504 0.9437408 12.42865     ? 
1 1 1    7   14   31 o  143.120   5.2834  137.437   10.027  ?   134.419   13.158  141.617   15.487  141.297   6.9427  144.942   7.9660 -3.644348 10.56684     ? 
1 1 1    7   14   32 o  243.441   5.2217  398.558   16.868  ?   406.046   25.922  393.058   22.214  245.332   7.8775  241.550   6.8564 3.782471 10.44340     ? 
1 1 1    7   14   33 o  126.398   5.3687  108.397   8.9755  ?   104.034   13.739  111.646   11.855  124.097   8.2541  128.700   6.8675 -4.603081 10.73740     ? 
1 1 1    7   14   34 f  115.987   6.3267   92.572   9.0959  ?    87.187   16.086   95.103   11.028  113.241   10.590  118.733   6.9249 -5.492783 12.65344     ? 
1 1 1    7   14   35 o  211.975   5.2188  301.210   14.676  ?   319.257   22.749  288.345   19.208  217.278   7.8060  206.673   6.9290 10.60497 10.43769     ? 
1 1 1    7   14   36 o  101.504   6.1239   69.806   8.3290  ?    74.293   12.033   65.679   11.540  104.642   8.5734   98.366   8.7467 6.276512 12.24775     ? 
1 1 1    7   14   37 o  231.390   4.8496  362.107   15.050  ?   368.775   21.453  355.646   21.118  233.490   6.8502  229.291   6.8666 4.198776 9.699221     ? 
1 1 1    7   14   38 o  173.752   4.8525  204.680   11.294  ?   192.675   15.981  216.656   15.962  168.607   7.0666  178.898   6.6521 -10.29189 9.704993     ? 
1 1 1    7   14   39 o   39.701   7.2463   11.078   4.4174  ?    2.7787   6.4006   18.626   6.1041   27.961   11.211   51.441   9.1837 -23.48055 14.49257     ? 
1 1 1    7   14   40 o  133.775   5.3192  121.247   9.4973  ?   116.531   12.716  127.197   14.282  130.918   7.2417  136.632   7.7931 -5.713760 10.63837     ? 
1 1 1    7   14   41 o   56.162   7.5937   23.157   5.3981  ?    18.759   8.5719   26.047   6.9491   50.678   12.650   61.645   8.4044 -10.96668 15.18742     ? 
1 1 1    7   14   42 o   56.616   8.0015   23.498   5.8629  ?    18.135   8.8779   27.645   7.8076   49.826   13.108   63.406   9.1804 -13.57996 16.00291     ? 
1 1 1    7   14   43 o   62.007   8.2767   27.929   6.4535  ?    28.889   8.1107   26.273   10.654   64.562   9.3660   59.453   13.649 5.109104 16.55340     ? 
1 1 1    7   14   44 o   52.937   8.8448   20.963   6.2046  ?    17.985   8.9869   23.675   8.5767   49.039   13.318   56.835   11.642 -7.795830 17.68955     ? 
1 1 1    7   14   45 f   41.497   8.6379   12.734   5.1832  ?    14.759   7.2071   10.565   7.4596   44.539   11.855   38.454   12.567 6.084824 17.27588     ? 
1 1 1    7   14   46 o   63.747   9.1109   28.935   7.2637  ?    38.292   12.446   24.101   8.9453   70.889   13.584   56.604   12.146 14.28522 18.22176     ? 
1 1 1    7   14   47 o   32.233   8.7368   4.0087   5.3703  ?   -0.0715   6.7677   10.946   8.8246   25.128   10.886   39.338   13.668 -14.20998 17.47351     ? 
1 1 1    7   14   48 o   78.129   6.8135   43.629   7.1206  ?    42.759   9.6832   44.653   10.507   77.440   9.3224   78.817   9.9391 -1.377296 13.62694     ? 
1 1 1    7   14   49 o   68.357   12.044   39.992   11.024  ?    35.156   16.870   43.595   14.562   63.174   18.635   73.540   15.263 -10.36573 24.08776     ? 
1 1 1    7   14   50 o   47.187   8.6614   17.737   5.5161  ?    18.422   8.1489   17.157   7.4941   47.875   12.540   46.499   11.951 1.375957 17.32290     ? 
1 1 1    7   14   51 o   45.999   8.4509   17.552   5.5233  ?    11.018   8.2193   22.933   7.4583   37.472   13.182   54.527   10.579 -17.05577 16.90190     ? 
1 1 1    7   14   52 o   36.295   8.4704   10.295   5.2616  ?    3.9897   7.7337   15.729   7.1792   28.903   12.037   43.686   11.920 -14.78328 16.94077     ? 
1 1 1    7   14   53 o   31.013   8.1786   6.5877   5.2895  ?   -2.7151   8.6915   12.060   6.6662   24.410   11.285   37.616   11.841 -13.20651 16.35727     ? 
1 1 1    7   15    0 o  776.296   12.661  4087.32  124.376   90.000  4149.38  153.276  3967.67  212.817  785.534   14.559  767.057   20.719 0.000000 0.000000  0.99 
1 1 1    7   15    1 o  865.617   12.371  5040.59  114.968  293.200  5034.99  128.560  5062.95  256.898  865.645   11.072  865.590   22.127 0.5499268E-01 24.74278  0.99 
1 1 1    7   15    2 o  602.944   9.8519  2456.34   63.966  243.700  2463.82   71.669  2427.02  141.827  605.754   8.8208  600.134   17.619 5.619385 19.70385  0.97 
1 1 1    7   15    3 o  604.327   9.8554  2457.41   64.230  111.900  2457.96   71.950  2455.26  142.532  605.030   8.8660  603.624   17.604 1.406311 19.71089  0.97 
1 1 1    7   15    4 o   79.397   8.9581   49.326   7.8739  346.600   57.332   9.4268   30.850   14.320   92.418   7.6046   66.376   16.222 26.04283 17.91611  0.92 
1 1 1    7   15    5 f  632.352   10.485  2711.13   77.187  275.700  2732.25   89.423  2649.41  152.868  637.751   10.454  626.953   18.178 10.79761 20.96995  0.97 
1 1 1    7   15    6 o  611.496   7.7106  2521.83   59.640  267.700  2541.39   73.213  2483.26  102.825  615.219   8.8722  607.773   12.613 7.445984 15.42120  0.94 
1 1 1    7   15    7 o  306.360   5.1921  631.350   21.118   28.400  619.894   32.094  640.098   28.044  303.885   7.8738  308.835   6.7701 -4.949768 10.38415  0.98 
1 1 1    7   15    8 o  163.690   5.4369  179.457   11.290   25.900  181.074   19.473  178.639   13.856  164.221   8.8404  163.159   6.3316 1.061905 10.87387  0.78 
1 1 1    7   15    9 o  704.535   7.3523  3318.60   68.719  276.300  3437.98  106.090  3232.30   90.198  715.325   11.057  693.746   9.6933 21.57916 14.70456  0.98 
1 1 1    7   15   10 o  570.552   7.0173  2186.29   53.698  346.100  2220.14   76.366  2153.18   75.523  574.922   9.9030  566.183   9.9448 8.739624 14.03459  0.97 
1 1 1    7   15   11 o  644.377   7.8803  2773.08   64.238  241.400  2842.32  111.829  2738.99   78.478  650.128   12.824  638.625   9.1617 11.50317 15.76062  0.97 
1 1 1    7   15   12 o  324.906   5.3183  705.910   22.949  116.000  727.794   35.239  689.795   30.240  329.241   7.9796  320.571   7.0329 8.670288 10.63652  0.96 
1 1 1    7   15   13 o  565.086   6.0375  2144.40   45.760  279.200  2154.84   64.830  2134.04   64.601  566.457   8.5326  563.716   8.5439 2.741028 12.07491  0.97 
1 1 1    7   15   14 o  515.091   5.7738  1781.59   39.888  265.200  1755.42   56.249  1808.07   56.573  511.283   8.2021  518.900   8.1284 -7.617126 11.54752  0.93 
1 1 1    7   15   15 o  815.200   7.5255  4466.38   82.281  122.600  4407.22  115.898  4526.49  116.834  809.753   10.671  820.647   10.614 -10.89380 15.05092  0.97 
1 1 1    7   15   16 o  551.103   6.4635  2041.60   47.254  225.300  2031.09   72.287  2049.44   62.442  549.795   9.8024  552.410   8.4274 -2.615479 12.92707  0.95 
1 1 1    7   15   17 o  489.193   5.6892  1607.11   37.329  190.000  1603.51   52.836  1610.70   52.748  488.644   8.0614  489.742   8.0300 -1.097351 11.37834  0.94 
1 1 1    7   15   18 o  562.672   7.5177  2156.15   53.522  294.300  2214.43   66.069  2044.89   91.288  574.132   8.5795  551.212   12.347 22.91974 15.03543  0.93 
1 1 1    7   15   19 f  513.927   5.8009  1774.44   39.987   82.800  1772.40   56.572  1776.48   56.530  513.630   8.2116  514.224   8.1960 -0.5933838 11.60190  0.98 
1 1 1    7   15   20 o  796.001   8.0112  4256.77   84.651  100.500  4309.50  129.711  4217.66  111.721  800.106   12.087  791.896   10.518 8.209290 16.02248  0.98 
1 1 1    7   15   21 o  253.835   5.1614  429.708   17.398  106.800  453.591   26.845  412.412   22.845  259.852   7.7022  247.818   6.8728 12.03419 10.32278  0.87 
1 1 1    7   15   22 o  562.366   6.0589  2126.11   45.700  337.200  2097.30   64.483  2155.19   64.777  558.531   8.6075  566.201   8.5296 -7.669312 12.11784  0.97 
1 1 1    7   15   23 o  370.455   5.5838  920.524   27.469   50.300  909.915   36.275  934.786   42.059  368.009   7.3489  372.901   8.4090 -4.891052 11.16770  0.95 
1 1 1    7   15   24 o  238.771   4.8089  383.023   15.400  102.900  389.090   21.819  376.999   21.740  240.658   6.7593  236.884   6.8421 3.773834 9.617826  0.79 
1 1 1    7   15   25 o  231.473   4.7780  359.984   14.831  294.000  370.703   21.123  349.562   20.829  234.874   6.7050  228.072   6.8088 6.802612 9.555936  0.57 
1 1 1    7   15   26 o  131.262   5.5876  115.564   9.8008  ?   130.398   14.246  102.235   13.505  139.249   7.6274  123.274   8.1674 15.97549 11.17516     ? 
1 1 1    7   15   27 o  328.925   5.7879  728.240   25.533  ?   736.285   36.450  720.489   35.776  330.704   8.2174  327.147   8.1532 3.556915 11.57584     ? 
1 1 1    7   15   28 o  172.865   5.2394  203.005   11.941  ?   189.832   18.332  212.712   15.738  167.885   8.1411  177.844   6.5974 -9.959183 10.47872     ? 
1 1 1    7   15   29 o  348.599   8.3601  818.802   33.759  ?   831.525   67.934  814.629   38.902  349.529   14.490  347.668   8.3423 1.861359 16.72023     ? 
1 1 1    7   15   30 o   88.120   5.7752   52.000   6.8006  ?    48.027   9.1516   56.898   10.163   84.393   8.0848   91.847   8.2492 -7.453934 11.55047     ? 
1 1 1    7   15   31 o  201.738   5.2127  273.072   13.971  ?   265.373   18.412  283.523   21.451  198.465   6.9164  205.012   7.8008 -6.546951 10.42546     ? 
1 1 1    7   15   32 f  171.449   5.2662  200.705   11.880  ?   184.511   18.251  212.611   15.649  165.262   8.2336  177.637   6.5680 -12.37445 10.53239     ? 
1 1 1    7   15   33 o  247.993   4.8475  414.868   16.123  ?   412.157   22.899  417.532   22.705  247.179   6.9068  248.807   6.8036 -1.628098 9.694973     ? 
1 1 1    7   15   34 o  157.202   5.2165  167.077   10.872  ?   166.275   16.669  167.670   14.342  156.784   7.9263  157.620   6.7840 -0.8365936 10.43306     ? 
1 1 1    7   15   35 o  119.487   5.4097   95.648   8.6180  ?    87.874   11.447  105.821   13.094  113.963   7.4885  125.012   7.8092 -11.04919 10.81943     ? 
1 1 1    7   15   36 o   46.905   7.8313   15.613   4.8959  ?    19.530   7.0643   11.993   6.7913   52.576   10.386   41.235   11.724 11.34006 15.66251     ? 
1 1 1    7   15   37 o  248.545   4.9059  418.528   16.353  ?   411.343   23.129  425.710   23.125  246.390   6.9985  250.700   6.8769 -4.309952 9.811769     ? 
1 1 1    7   15   38 o  146.263   5.0390  145.468   9.8538  ?   131.652   13.892  159.460   13.979  139.182   7.4412  153.345   6.7967 -14.16322 10.07804     ? 
1 1 1    7   15   39 o  111.623   5.6383   85.951   8.3062  ?    91.961   11.064   78.188   12.574  116.339   7.0901  106.908   8.7689 9.431213 11.27664     ? 
1 1 1    7   15   40 o  200.738   5.2563  273.606   14.031  ?   265.897   18.549  283.916   21.450  197.638   6.9973  203.837   7.8455 -6.199463 10.51260     ? 
1 1 1    7   15   41 o  117.203   6.1245   93.475   9.3076  ?    91.463   11.697   96.949   15.368  115.809   7.5301  118.598   9.6612 -2.788651 12.24909     ? 
1 1 1    7   15   42 o   61.494   7.9590   28.473   6.1895  ?    18.072   9.1563   37.224   8.3992   49.454   13.449   73.535   8.5157 -24.08131 15.91797     ? 
1 1 1    7   15   43 o   53.672   8.8258   21.387   6.2302  ?    21.749   8.6250   20.992   9.0091   54.258   12.153   53.086   12.801 1.172123 17.65151     ? 
1 1 1    7   15   44 o   52.043   8.0339   20.597   5.6459  ?    27.893   7.6784   12.009   8.3303   63.255   9.0500   40.830   13.277 22.42494 16.06772     ? 
1 1 1    7   15   45 o   50.200   8.5879   18.878   5.6020  ?    19.529   9.0827   18.477   7.1169   50.487   13.247   49.913   10.933 0.5743408 17.17574     ? 
1 1 1    7   15   46 f  129.322   6.0890  116.965   10.530  ?   116.770   15.488  117.133   14.358  129.009   8.9508  129.636   8.2575 -0.6269379 12.17794     ? 
1 1 1    7   15   47 o   38.607   8.7126   10.665   5.2300  ?    6.9604   7.1095   15.033   7.7209   32.954   12.170   44.259   12.472 -11.30489 17.42521     ? 
1 1 1    7   15   48 o   40.717   8.6745   12.458   5.1444  ?    15.069   7.6557   10.309   6.9465   44.168   12.409   37.267   12.124 6.900738 17.34895     ? 
1 1 1    7   15   49 o   28.080   7.2061   0.4068   4.3513  ?    11.706   6.6743  -7.9463   5.7386   38.933   11.777   17.227   8.3076 21.70645 14.41218     ? 
1 1 1    7   15   50 o   81.077   6.7668   50.077   6.9907  ?    35.282   10.235   63.013   9.5707   68.084   11.208   94.069   7.5853 -25.98506 13.53365     ? 
1 1 1    7   15   51 o   60.089   7.6668   28.129   6.0480  ?    30.236   8.7518   26.203   8.3675   62.872   10.378   57.305   11.288 5.566547 15.33361     ? 
1 1 1    7   15   52 o   59.425   8.0531   28.979   6.1909  ?    21.332   8.9139   36.106   8.6048   49.611   13.174   69.240   9.2654 -19.62890 16.10612     ? 
1 1 1    7   16    0 o  829.165   12.446  4643.06  119.941   90.000  4596.74  238.442  4658.75  138.777  825.624   21.565  832.705   12.431 -0.000000 0.000000  0.99 
1 1 1    7   16    1 o  489.028   6.0502  1603.06   39.246  207.800  1588.72   51.686  1622.58   60.313  486.488   7.9209  491.568   9.1476 -5.079651 12.10034  0.67 
1 1 1    7   16    2 f  140.695   5.2346  134.593   8.5341  106.700  136.345   9.8758  129.426   16.958  142.556   5.1649  138.833   9.1066 3.722946 10.46926  0.96 
1 1 1    7   16    3 o  747.134   8.3453  3735.02   75.539  265.800  3713.27   89.245  3789.98  141.855  743.649   8.9473  750.619   14.090 -6.969727 16.69054  0.97 
1 1 1    7   16    4 o  631.920   7.5294  2661.88   57.650  336.300  2634.63   68.041  2731.24  108.543  626.461   8.0975  637.378   12.696 -10.91669 15.05877  0.98 
1 1 1    7   16    5 o  246.379   5.4431  406.168   16.256  325.100  404.432   19.218  410.535   30.476  245.505   5.8362  247.253   9.1896 -1.748276 10.88619  0.61 
1 1 1    7   16    6 o  285.921   5.4726  548.929   20.982  193.500  556.560   29.462  541.077   29.887  287.942   7.6285  283.901   7.8486 4.041077 10.94511  0.92 
1 1 1    7   16    7 o   99.924   5.3954   67.084   7.2222  284.600   68.307   10.022   65.761   10.418  100.876   7.4066   98.973   7.8474 1.903519 10.79075  0.50 
1 1 1    7   16    8 o  255.114   5.9923  434.587   20.062  307.800  448.600   32.089  425.594   25.706  258.441   9.2570  251.787   7.6116 6.654083 11.98456  0.89 
1 1 1    7   16    9 o  693.119   7.2961  3220.19   67.109  281.700  3281.27  103.116  3175.31   88.389  698.715   11.003  687.522   9.5849 11.19324 14.59211  0.95 
1 1 1    7   16   10 o   99.854   5.5157   66.983   7.3679   33.000   60.807   10.330   73.379   10.512   95.162   8.0929  104.547   7.4964 -9.384476 11.03136  0.88 
1 1 1    7   16   11 o  124.316   4.9536  104.005   8.1839   35.300  101.731   12.373  105.774   10.912  123.096   7.4937  125.536   6.4806 -2.439751 9.907240  0.44 
1 1 1    7   16   12 o  491.285   5.6500  1620.69   37.231  274.200  1625.14   52.701  1616.26   52.604  491.958   7.9867  490.612   7.9938 1.346161 11.29995  0.95 
1 1 1    7   16   13 o  270.715   4.7915  491.940   17.396  342.200  482.308   24.541  501.669   24.664  268.050   6.8257  273.380   6.7262 -5.330750 9.582925  0.67 
1 1 1    7   16   14 o  456.170   5.9409  1397.46   36.006   11.200  1396.83   47.743  1398.30   54.827  456.095   7.8043  456.246   8.9593 -0.1505127 11.88175  0.94 
1 1 1    7   16   15 o  656.737   6.5705  2897.88   57.878  200.800  2909.80   81.948  2886.02   81.755  658.086   9.2839  655.389   9.3002 2.696716 13.14092  0.98 
1 1 1    7   16   16 o  473.939   6.0997  1517.13   38.324  216.900  1452.20   58.137  1567.04   50.965  464.851   9.3243  483.026   7.8665 -18.17514 12.19934  0.92 
1 1 1    7   16   17 o  617.888   6.3634  2565.54   52.733  155.700  2612.52   75.024  2519.67   74.136  623.483   8.9712  612.294   9.0270 11.18811 12.72670  0.98 
1 1 1    7   16   18 o  371.270   5.6011  929.738   27.575  172.800  952.948   36.608  899.297   41.924  376.697   7.2453  365.843   8.5437 10.85452 11.20217  0.77 
1 1 1    7   16   19 o  380.975   5.6238  978.561   28.407   65.500  950.948   43.268  999.481   37.660  376.181   8.5751  385.769   7.2783 -9.587769 11.24752  0.81 
1 1 1    7   16   20 o  463.690   6.0136  1443.84   36.996  114.200  1455.41   56.746  1435.28   48.792  465.226   9.0938  462.153   7.8712 3.073120 12.02715  0.96 
1 1 1    7   16   21 o  625.007   7.8919  2628.14   62.276  110.600  2638.57  108.266  2622.98   76.131  625.493   12.905  624.521   9.0885 0.9722900 15.78386  0.98 
1 1 1    7   16   22 f  272.514   5.2768  497.284   19.081  297.800  510.745   29.381  487.466   25.093  275.656   7.9464  269.372   6.9449 6.284210 10.55355  0.94 
1 1 1    7   16   23 o  286.899   5.2694  552.074   20.094  359.100  544.335   26.597  562.366   30.671  284.604   6.9675  289.194   7.9071 -4.590088 10.53888  0.91 
1 1 1    7   16   24 o   29.341   7.4647   4.2940   3.8289  118.300   7.3512   5.8024   1.9358   5.0959   33.761   11.086   24.922   9.9998 8.839396 14.92935  0.82 
1 1 1    7   16   25 o  131.030   5.1798  115.633   9.0439  ?   117.058   12.157  113.867   13.534  131.957   6.8685  130.103   7.7554 1.853821 10.35963     ? 
1 1 1    7   16   26 o  340.047   5.4488  777.840   24.636  ?   775.002   32.726  781.551   37.426  339.410   7.1887  340.683   8.1903 -1.272614 10.89763     ? 
1 1 1    7   16   27 o  186.602   4.7530  234.261   11.894  ?   230.764   16.886  237.704   16.757  185.213   6.7970  187.990   6.6458 -2.777283 9.506101     ? 
1 1 1    7   16   28 f  227.326   5.0950  346.597   15.408  ?   357.746   23.495  338.184   20.409  230.473   7.6004  224.179   6.7874 6.293579 10.18998     ? 
1 1 1    7   16   29 o  207.832   5.5744  291.693   15.513  ?   273.851   22.033  309.233   21.846  201.481   8.1530  214.183   7.6044 -12.70216 11.14886     ? 
1 1 1    7   16   30 o  284.695   4.9125  546.113   18.758  ?   550.345   26.623  541.941   26.435  285.790   6.9452  283.599   6.9494 2.191315 9.824983     ? 
1 1 1    7   16   31 o  203.188   5.5900  278.832   15.221  ?   263.232   21.387  294.842   21.666  197.398   8.0775  208.978   7.7296 -11.58023 11.18001     ? 
1 1 1    7   16   32 o  202.970   5.1474  276.543   13.902  ?   266.423   18.390  290.036   21.236  198.729   6.8993  207.211   7.6408 -8.481949 10.29475     ? 
1 1 1    7   16   33 o  230.059   5.6041  358.207   17.286  ?   348.093   24.523  368.195   24.369  226.796   8.0616  233.323   7.7867 -6.527359 11.20813     ? 
1 1 1    7   16   34 o  367.895   5.6407  915.023   27.578  ?   903.273   36.497  930.659   42.101  365.385   7.4471  370.404   8.4741 -5.019470 11.28142     ? 
1 1 1    7   16   35 o  247.956   6.0840  424.360   19.026  ?   437.916   23.459  398.310   32.520  254.433   6.8741  241.480   10.040 12.95209 12.16792     ? 
1 1 1    7   16   36 o   99.925   5.2312   67.796   7.0052  ?    65.667   10.007   69.841   9.8097   98.357   7.5853  101.494   7.2059 -3.137039 10.46242     ? 
1 1 1    7   16   37 o  141.466   4.9456  135.838   9.3798  ?   134.181   13.419  137.422   13.116  140.593   7.1161  142.339   6.8700 -1.745972 9.891161     ? 
1 1 1    7   16   38 o   91.258   5.4646   56.716   6.6872  ?    58.495   9.5055   54.973   9.4094   92.689   7.6457   89.826   7.8097 2.863075 10.92927     ? 
1 1 1    7   16   39 o  180.115   4.8888  220.749   11.810  ?   218.463   16.748  223.009   16.655  179.167   6.9693  181.063   6.8580 -1.896194 9.777651     ? 
1 1 1    7   16   40 o   24.093   7.1668   0.5414   3.9712  ?   -0.9348   5.5938   2.0414   5.6387   22.460   9.8113   25.726   10.449 -3.265242 14.33362     ? 
1 1 1    7   16   41 o  113.365   5.2539   88.094   7.9630  ?    80.501   11.306   95.570   11.217  108.401   7.7758  118.329   7.0677 -9.927574 10.50786     ? 
1 1 1    7   16   42 o   38.984   8.4277   7.6979   5.0051  ?    19.857   8.9607   2.1842   6.0342   51.595   12.964   26.372   10.772 25.22322 16.85531     ? 
1 1 1    7   16   43 o  143.900   5.5950  143.324   10.659  ?   145.566   14.066  140.299   16.335  145.575   7.2039  142.225   8.5627 3.350357 11.18999     ? 
1 1 1    7   16   44 o   46.490   8.5685   16.407   5.4342  ?    18.543   7.4496   13.978   7.9446   49.863   11.388   43.117   12.805 6.746021 17.13692     ? 
1 1 1    7   16   45 o   91.179   7.4973   54.979   8.7977  ?    77.163   15.296   44.011   10.755  103.687   10.998   78.671   10.192 25.01500 14.99461     ? 
1 1 1    7   16   46 o   34.010   8.7066   7.5910   4.9713  ?    7.6676   8.3238   7.5485   6.1982   34.902   13.112   33.117   11.458 1.785656 17.41330     ? 
1 1 1    7   16   47 o   41.956   8.6755   13.614   5.3337  ?    16.781   7.2450   9.8662   7.8811   46.880   11.588   37.032   12.914 9.847961 17.35107     ? 
1 1 1    7   16   48 o   16.965   5.7336  -7.9690   3.6770  ?   -2.5133   5.5490 -12.2396   4.9095   20.441   9.2868   13.490   6.7272 6.951224 11.46730     ? 
1 1 1    7   16   49 o   42.236   7.9728   13.273   5.2177  ?    23.560   7.6800   4.4537   7.1109   55.266   10.747   29.206   11.779 26.06064 15.94550     ? 
1 1 1    7   16   50 o   49.832   8.8070   20.758   5.9947  ?    25.600   8.3704   15.660   8.5896   56.712   11.399   42.952   13.428 13.75976 17.61407     ? 
1 1 1    7   16   51 o   25.200   7.3065   0.4196   4.5778  ?   -7.7927   6.7917   7.2569   6.1971   19.049   9.1483   31.351   11.395 -12.30228 14.61308     ? 
1 1 1    7   16   52 f   21.770   7.1711  -2.9843   4.9005  ?   -3.6432   8.2754  -2.6286   6.0815   23.100   10.792   20.441   9.4466 2.658575 14.34226     ? 
1 1 1    7   17    0 o  413.688   10.567  1152.99   58.402  270.000  1085.02   81.118  1226.16   84.153  400.964   15.132  426.411   14.754 -0.000000 0.000000  0.68 
1 1 1    7   17    1 o  553.667   7.2954  2066.18   51.059  341.700  2079.08   62.615  2040.57   88.210  556.433   8.3896  550.901   11.938 5.532959 14.59085  0.96 
1 1 1    7   17    2 o  465.500   6.6997  1445.68   39.425   50.600  1426.36   48.117  1485.14   68.771  460.925   7.7830  470.076   10.907 -9.151764 13.39930  0.98 
1 1 1    7   17    3 o  546.708   7.2248  2004.58   49.928  303.800  1997.15   61.073  2019.55   86.694  545.357   8.3492  548.059   11.793 -2.702698 14.44965  0.98 
1 1 1    7   17    4 o  297.040   5.6340  580.127   20.370  276.300  563.937   24.016  621.635   38.453  289.877   6.1768  304.202   9.4242 -14.32516 11.26809  0.89 
1 1 1    7   17    5 o  365.940   6.0934  918.006   26.887   22.500  943.399   31.944  856.301   49.796  374.917   6.3522  356.964   10.400 17.95367 12.18671  0.91 
1 1 1    7   17    6 o  707.252   7.4023  3362.44   69.482   19.600  3367.10   91.879  3356.21  106.192  707.933   9.6761  706.572   11.205 1.360901 14.80467  0.93 
1 1 1    7   17    7 o  330.734   5.3280  734.153   23.376  199.300  732.751   30.843  736.046   35.833  330.390   6.9599  331.079   8.0691 -0.6885681 10.65600  0.97 
1 1 1    7   17    8 o  133.959   4.6117  120.599   8.2673   90.700  110.850   11.664  130.444   11.720  128.507   6.7667  139.411   6.2677 -10.90453 9.223496  0.87 
1 1 1    7   17    9 o  385.945   5.5672  998.587   28.529  147.700  989.196   37.677  1011.21   43.677  383.854   7.3179  388.037   8.3918 -4.183044 11.13437  0.94 
1 1 1    7   17   10 o  394.980   5.2107  1047.42   27.605  292.200  1039.39   39.043  1055.45   39.035  393.464   7.3980  396.496   7.3400 -3.032867 10.42139  0.46 
1 1 1    7   17   11 o  424.472   9.1637  1193.29   42.063  230.800  1245.18   93.992  1180.30   47.035  429.727   16.307  419.216   8.3649 10.51099 18.32730  0.95 
1 1 1    7   17   12 o  185.680   5.0266  232.542   12.356  270.900  224.465   18.891  238.582   16.335  182.832   7.7032  188.529   6.4597 -5.697159 10.05322  0.84 
1 1 1    7   17   13 o  281.992   5.1741  533.112   19.363  330.400  539.696   29.704  528.246   25.534  283.480   7.8121  280.505   6.7866 2.974945 10.34828  0.88 
1 1 1    7   17   14 o  124.332   5.2010  104.910   8.5308  220.900   97.024   13.025  110.834   11.289  120.180   8.0803  128.485   6.5505 -8.305023 10.40196  0.71 
1 1 1    7   17   15 o  289.295   4.8386  562.045   18.770  135.200  545.661   26.507  578.521   26.582  285.061   6.9327  293.529   6.7516 -8.467590 9.677103  0.60 
1 1 1    7   17   16 o  359.591   5.5099  869.256   26.272  100.600  863.790   40.249  873.313   34.678  358.561   8.3688  360.620   7.1694 -2.057983 11.01988  0.95 
1 1 1    7   17   17 o  389.351   5.2220  1018.24   27.270   88.300  1006.78   38.553  1029.72   38.578  387.154   7.4242  391.547   7.3456 -4.392822 10.44399  0.77 
1 1 1    7   17   18 o  466.688   6.0185  1461.94   37.276  190.100  1449.37   49.169  1478.93   57.163  464.409   7.8934  468.966   9.0876 -4.556915 12.03700  0.95 
1 1 1    7   17   19 f  434.129   5.4156  1266.46   31.534   99.300  1252.94   44.547  1280.04   44.644  431.803   7.6914  436.454   7.6261 -4.651642 10.83120  0.95 
1 1 1    7   17   20 o  325.937   5.3886  713.907   23.311   32.600  713.956   35.636  713.869   30.821  325.899   8.1522  325.975   7.0491 -0.7568359E-01 10.77724  0.62 
1 1 1    7   17   21 o  161.175   4.7548  174.480   10.277   43.400  178.975   14.683  170.163   14.390  163.210   6.7073  159.140   6.7414 4.070236 9.509672  0.77 
1 1 1    7   17   22 f  432.524   5.8877  1258.31   33.810  147.500  1257.26   44.733  1259.71   51.636  432.408   7.7127  432.640   8.8981 -0.2317810 11.77549  0.95 
1 1 1    7   17   23 o  247.155   5.1275  408.882   16.882  ?   395.955   22.445  425.726   25.620  242.706   6.8945  251.605   7.5916 -8.898254 10.25508     ? 
1 1 1    7   17   24 f  442.109   5.8889  1315.56   34.606  ?   1312.45   45.935  1319.65   52.625  441.621   7.7549  442.597   8.8645 -0.9760437 11.77785     ? 
1 1 1    7   17   25 o  149.262   5.1654  150.107   10.227  ?   151.190   13.524  148.660   15.630  149.931   6.7251  148.594   7.8420 1.336777 10.33072     ? 
1 1 1    7   17   26 o  312.619   5.3679  657.130   22.300  ?   651.389   29.534  664.742   34.012  311.115   7.0775  314.124   8.0724 -3.009186 10.73572     ? 
1 1 1    7   17   27 o  223.891   5.4979  337.641   16.506  ?   327.515   23.108  348.190   23.586  220.460   7.8147  227.323   7.7356 -6.863220 10.99586     ? 
1 1 1    7   17   28 o  104.391   6.1025   74.708   8.1369  ?    77.483   10.178   69.794   13.544  107.237   7.0764  101.546   9.9443 5.690735 12.20508     ? 
1 1 1    7   17   29 o   99.834   5.6837   67.269   7.5042  ?    67.327   11.625   67.228   9.8256   99.816   8.6829   99.851   7.3364 -0.3427124E-01 11.36730     ? 
1 1 1    7   17   30 o  138.496   5.2886  128.961   9.6972  ?   132.665   15.061  126.338   12.674  140.121   8.0137  136.871   6.9035 3.250488 10.57718     ? 
1 1 1    7   17   31 o  295.653   5.7818  591.182   22.926  ?   582.425   32.393  599.970   32.452  293.443   8.2302  297.862   8.1228 -4.419647 11.56350     ? 
1 1 1    7   17   32 o   80.391   5.6685   43.908   6.0874  ?    40.009   8.7013   47.645   8.5194   76.842   8.4423   83.940   7.5668 -7.097771 11.33706     ? 
1 1 1    7   17   33 o  149.443   5.3078  150.712   10.525  ?   154.072   16.189  148.252   13.851  150.789   8.0045  148.097   6.9729 2.691483 10.61565     ? 
1 1 1    7   17   34 o  251.707   4.8775  428.744   16.466  ?   425.661   23.358  431.790   23.216  250.793   6.9438  252.622   6.8515 -1.828995 9.754978     ? 
1 1 1    7   17   35 o  112.706   5.5572   86.003   8.3329  ?    83.975   11.045   88.683   12.695  111.252   7.4019  114.160   8.2911 -2.908066 11.11443     ? 
1 1 1    7   17   36 o  159.636   5.8061  174.973   12.230  ?   166.075   18.796  181.507   16.106  155.833   8.9925  163.439   7.3468 -7.606216 11.61211     ? 
1 1 1    7   17   37 o  178.436   4.8472  216.157   11.601  ?   215.192   16.457  217.109   16.355  178.028   6.8919  178.843   6.8178 -0.8147888 9.694366     ? 
1 1 1    7   17   38 o   33.017   7.7275   6.6960   4.1857  ?    10.782   6.1089   3.0797   5.7467   38.868   11.142   27.166   10.710 11.70202 15.45507     ? 
1 1 1    7   17   39 f  183.791   5.1918  228.246   12.728  ?   212.708   16.948  248.343   19.276  176.753   7.1489  190.829   7.5308 -14.07613 10.38360     ? 
1 1 1    7   17   40 o   98.694   5.4849   66.786   7.2515  ?    63.513   10.314   69.984   10.197   96.238   7.9902  101.149   7.5161 -4.911888 10.96977     ? 
1 1 1    7   17   41 o   25.854   7.6726   1.1680   4.5068  ?   -0.6907   6.9679   2.5048   5.9093   25.171   10.974   26.537   10.726 -1.366236 15.34516     ? 
1 1 1    7   17   42 o   42.340   8.6343   12.948   5.0714  ?    14.421   8.1839   12.029   6.4615   44.143   12.967   40.536   11.404 3.607307 17.26867     ? 
1 1 1    7   17   43 o   25.969   7.8956   0.5280   4.8684  ?    1.5909   6.1062  -1.3263   8.0656   25.638   10.688   26.300   11.624 -0.6621876 15.79113     ? 
1 1 1    7   17   44 o   74.425   6.8367   38.974   6.7821  ?    37.366   9.0282   41.057   10.275   72.840   9.2408   76.010   10.078 -3.170479 13.67350     ? 
1 1 1    7   17   45 f   31.726   8.7845   3.6104   5.1270  ?    10.299   9.4509   0.8209   6.1031   38.721   14.072   24.732   10.518 13.98886 17.56902     ? 
1 1 1    7   17   46 o   26.048   7.5429   1.1504   4.4233  ?   -2.8955   6.0367   5.8409   6.4998   21.215   9.6569   30.881   11.590 -9.665819 15.08580     ? 
1 1 1    7   17   47 o   43.200   8.6752   14.594   5.3677  ?    11.238   7.9214   17.444   7.2988   38.694   12.962   47.706   11.534 -9.012016 17.35044     ? 
1 1 1    7   17   48 o   56.365   8.4856   25.345   6.2222  ?    28.239   8.6751   22.278   8.9295   60.396   11.118   52.333   12.822 8.063408 16.97119     ? 
1 1 1    7   17   49 o   58.261   8.4096   27.114   6.3413  ?    26.982   8.7300   27.261   9.2265   58.365   11.561   58.157   12.216 0.2071304 16.81927     ? 
1 1 1    7   17   50 o   37.912   8.3368   11.165   5.2796  ?    3.7301   7.5463   18.293   7.3892   28.475   11.878   47.350   11.702 -18.87578 16.67363     ? 
1 1 1    7   17   51 o   22.013   7.1705  -3.3220   4.9408  ?    0.8369   7.3334  -6.7791   6.6860   24.974   11.059   19.053   9.1308 5.920561 14.34101     ? 
1 1 1    7   18    0 o  578.470   8.6408  2250.68   66.949   90.000  2169.99   94.382  2332.40   94.982  567.995   12.402  588.945   12.035 0.000000 0.000000  0.97 
1 1 1    7   18    1 o  115.182   4.8869   88.609   7.2567  299.300   87.459   9.0569   90.672   12.128  114.158   5.9149  116.207   7.7808 -2.048874 9.773781  0.95 
1 1 1    7   18    2 f  648.565   7.0341  2822.71   60.568  334.300  2800.27   79.993  2852.86   92.722  645.635   9.2372  651.495   10.611 -5.860107 14.06819  0.98 
1 1 1    7   18    3 o  291.714   5.8239  569.748   21.472  265.500  566.369   26.246  576.588   37.338  290.474   6.7363  292.953   9.5024 -2.478821 11.64790  0.88 
1 1 1    7   18    4 o  109.571   5.5757   83.465   7.2713   4.5000   87.129   8.6096   74.352   13.579  113.945   5.6333  105.196   9.6239 8.748863 11.15140  0.55 
1 1 1    7   18    5 o  438.011   6.6387  1301.69   36.750  356.400  1328.10   45.226  1250.35   63.053  444.751   7.5814  431.271   10.900 13.48029 13.27743  0.94 
1 1 1    7   18    6 o  323.666   6.3694  704.804   27.131  233.700  709.367   35.188  698.115   42.607  325.013   8.0717  322.320   9.8553 2.692719 12.73886  0.89 
1 1 1    7   18    7 o  435.088   5.8234  1259.58   33.615  195.400  1196.64   43.950  1348.30   52.181  422.146   7.7620  448.029   8.6832 -25.88318 11.64678  0.93 
1 1 1    7   18    8 f  182.213   4.5965  222.866   11.233  328.100  218.389   15.840  227.394   15.931  180.371   6.5475  184.055   6.4530 -3.683594 9.192953  0.93 
1 1 1    7   18    9 o  312.052   5.6409  654.005   23.609  274.800  647.081   33.366  660.947   33.411  310.396   8.0143  313.708   7.9403 -3.312225 11.28173  0.95 
1 1 1    7   18   10 o  302.088   4.8563  612.785   19.671   18.200  594.254   27.759  631.478   27.881  297.496   6.9566  306.681   6.7778 -9.185211 9.712547  0.86 
1 1 1    7   18   11 o  278.104   5.1223  517.059   18.951  138.200  537.082   28.933  502.014   25.080  282.777   7.6283  273.430   6.8383 9.346863 10.24465  0.96 
1 1 1    7   18   12 o  346.732   5.3879  804.035   24.846  162.600  782.031   32.863  833.397   37.962  341.248   7.1798  352.216   8.0355 -10.96848 10.77588  0.68 
1 1 1    7   18   13 o  231.050   4.6895  358.425   14.533  164.300  359.445   20.561  357.407   20.545  231.378   6.6250  230.721   6.6388 0.6576538 9.378958  0.50 
1 1 1    7   18   14 o  266.689   5.4704  477.758   19.568  183.000  476.944   27.707  478.568   27.640  266.461   7.7522  266.916   7.7204 -0.4550781 10.94077  0.94 
1 1 1    7   18   15 o  301.586   4.8827  610.932   19.746  189.900  593.778   27.867  628.231   27.984  297.328   6.9877  305.844   6.8216 -8.515259 9.765353  0.89 
1 1 1    7   18   16 o  584.532   6.6717  2299.32   51.743  252.400  2291.62   79.135  2305.08   68.387  583.546   10.110  585.517   8.7078 -1.970886 13.34340  0.96 
1 1 1    7   18   17 o  740.049   7.0868  3685.34   70.345  196.600  3689.03   99.552  3681.66   99.414  740.419   10.024  739.679   10.020 0.7396240 14.17358  0.97 
1 1 1    7   18   18 o   86.433   8.7406   51.537   7.9721  352.600   51.827   8.9852   50.464   17.282   87.817   7.6282   85.048   15.729 2.768524 17.48126  0.36 
1 1 1    7   18   19 o  386.234   6.3425  1003.77   31.098  190.100  1003.66   38.244  1003.97   53.428  386.414   7.3789  386.056   10.318 0.3581238 12.68499  0.93 
1 1 1    7   18   20 o  205.787   5.4356  284.736   15.002  190.800  290.263   21.298  279.292   21.135  207.772   7.6424  203.801   7.7315 3.970444 10.87122  0.76 
1 1 1    7   18   21 o  168.288   5.4092  190.866   12.168  ?   209.387   17.226  172.424   17.189  176.476   7.2775  160.101   8.0046 16.37433 10.81832     ? 
1 1 1    7   18   22 o  387.622   6.0296  1011.52   31.345  ?   990.023   44.009  1033.65   44.654  383.438   8.5571  391.806   8.4970 -8.368073 12.05911     ? 
1 1 1    7   18   23 o   75.119   5.8306   37.788   5.8254  ?    31.410   7.9402   45.223   8.5727   68.276   8.6704   81.962   7.7980 -13.68591 11.66122     ? 
1 1 1    7   18   24 o  163.636   5.0395  179.807   11.002  ?   176.602   14.754  183.821   16.511  162.023   6.7893  165.249   7.4492 -3.226135 10.07893     ? 
1 1 1    7   18   25 f   39.065   7.4251   10.239   4.0534  ?    14.518   6.1415   6.9358   5.3956   45.457   10.310   32.672   10.688 12.78466 14.85016     ? 
1 1 1    7   18   26 o  190.734   5.1068  245.355   12.950  ?   243.125   19.611  247.079   17.245  189.905   7.6991  191.562   6.7114 -1.657501 10.21367     ? 
1 1 1    7   18   27 o  198.595   5.1763  267.709   13.616  ?   279.018   18.118  253.033   20.639  203.538   6.6364  193.651   7.9458 9.887360 10.35264     ? 
1 1 1    7   18   28 o  111.394   5.0443   84.064   7.4843  ?    72.770   10.591   95.329   10.578  103.844   7.6039  118.944   6.6301 -15.09972 10.08850     ? 
1 1 1    7   18   29 f   71.137   7.1274   33.886   6.3112  ?    35.630   11.388   33.112   7.5819   72.284   11.746   69.989   8.0765 2.294991 14.25487     ? 
1 1 1    7   18   30 o   53.349   7.5941   19.906   5.2169  ?    18.983   8.2922   20.511   6.7117   51.693   12.162   55.005   9.0971 -3.311619 15.18828     ? 
1 1 1    7   18   31 o  148.507   5.2651  148.434   10.391  ?   144.136   13.706  154.243   15.934  146.064   6.9961  150.951   7.8700 -4.887207 10.53012     ? 
1 1 1    7   18   32 o   57.406   6.6609   22.794   5.0068  ?    21.586   7.1867   23.934   6.9792   55.454   10.031   59.358   8.7660 -3.903625 13.32172     ? 
1 1 1    7   18   33 o  265.289   5.3140  477.700   18.696  ?   473.962   28.601  480.488   24.704  264.158   8.0722  266.420   6.9132 -2.261414 10.62794     ? 
1 1 1    7   18   34 o   66.245   6.6012   29.481   5.7983  ?    24.048   7.7051   36.576   8.8046   59.278   9.6908   73.212   8.9660 -13.93398 13.20235     ? 
1 1 1    7   18   35 o   37.171   8.3350   8.3422   5.5655  ?   -2.3351   8.5717   16.124   7.3177   27.011   11.959   47.331   11.614 -20.31994 16.66997     ? 
1 1 1    7   18   36 f   58.799   6.7318   24.212   5.1406  ?    20.741   7.2872   27.651   7.2527   53.991   10.440   63.608   8.5009 -9.617214 13.46355     ? 
1 1 1    7   18   37 o  163.236   4.9201  181.466   10.765  ?   174.271   15.246  188.620   15.203  159.955   7.1061  166.516   6.8069 -6.560898 9.840221     ? 
1 1 1    7   18   38 o   24.517   7.1723   0.2401   4.0160  ?    4.1041   5.9019  -3.0917   5.4805   28.727   10.983   20.308   9.2274 8.418892 14.34466     ? 
1 1 1    7   18   39 f   70.026   7.0567   35.383   6.2329  ?    43.771   8.6238   26.209   9.0187   79.865   8.0504   60.187   11.592 19.67756 14.11332     ? 
1 1 1    7   18   40 o  102.016   5.7824   71.430   7.8326  ?    74.566   12.059   69.142   10.301  103.765   8.6646  100.266   7.6597 3.498634 11.56489     ? 
1 1 1    7   18   41 o   97.639   5.9772   66.475   7.7144  ?    63.181   11.777   68.950   10.209   95.210   9.2221  100.068   7.6065 -4.858002 11.95432     ? 
1 1 1    7   18   42 o   35.841   8.4987   9.0184   5.1110  ?    3.5868   8.2150   12.448   6.5283   30.756   12.566   40.925   11.445 -10.16881 16.99732     ? 
1 1 1    7   18   43 o   68.798   7.0562   33.167   6.4606  ?    28.210   8.6401   39.453   9.7301   62.944   10.234   74.652   9.7174 -11.70784 14.11249     ? 
1 1 1    7   18   44 o   84.996   7.9820   52.550   8.8225  ?    51.354   14.179   53.305   11.270   83.377   12.679   86.616   9.7005 -3.239578 15.96395     ? 
1 1 1    7   18   45 o   27.534   8.0040   1.3796   4.7599  ?    6.5803   7.7405  -1.7829   6.0360   32.964   12.584   22.105   9.8948 10.85839 16.00801     ? 
1 1 1    7   18   46 o   92.425   6.2408   60.205   7.6929  ?    55.905   10.236   65.787   11.661   88.802   8.5941   96.049   9.0515 -7.246773 12.48151     ? 
1 1 1    7   18   47 o   20.150   6.6344  -4.3366   4.3665  ?   -5.8413   6.5609  -3.1402   5.8504   19.946   9.4093   20.355   9.3556 -0.4086933 13.26881     ? 
1 1 1    7   18   48 o   27.061   7.2984   0.5032   4.6303  ?   -9.7241   6.6329   10.224   6.4668   17.989   8.7362   36.133   11.694 -18.14386 14.59677     ? 
1 1 1    7   18   49 o   69.924   6.9708   37.017   6.4878  ?    32.040   9.1073   42.145   9.2445   64.602   10.510   75.245   9.1597 -10.64286 13.94153     ? 
1 1 1    7   18   50 o   28.586   8.1557   4.6582   4.9122  ?    7.8599   7.1896   1.8550   6.7273   31.953   12.144   25.220   10.889 6.732798 16.31143     ? 
1 1 1    7   19    0 o  178.356   7.9789  211.656   17.549   90.000  228.329   31.812  204.363   21.041  182.939   13.120  173.773   9.0839 0.000000 0.000000  0.97 
1 1 1    7   19    1 o  424.333   5.5074  1211.19   30.307   27.800  1216.81   38.301  1201.77   49.563  425.730   6.7074  422.936   8.7370 2.793823 11.01473  0.93 
1 1 1    7   19    2 o  206.735   4.7521  286.025   12.743   33.100  283.390   16.054  290.512   20.952  205.480   5.8249  207.990   7.5101 -2.510452 9.504298  0.65 
1 1 1    7   19    3 o  205.212   5.2101  277.160   12.538  352.900  271.405   14.477  294.428   25.077  201.099   5.3673  209.325   8.9317 -8.225937 10.42030  0.59 
1 1 1    7   19    4 o  231.295   5.2505  351.430   14.247   95.000  343.430   16.447  375.480   28.516  226.211   5.4205  236.379   8.9939 -10.16856 10.50109  0.94 
1 1 1    7   19    5 o  358.794   5.9708  866.360   26.001  126.300  868.315   30.817  861.528   48.440  359.638   6.3885  357.951   10.089 1.686920 11.94168  0.96 
1 1 1    7   19    6 o  362.613   6.0804  898.313   26.642   44.100  918.535   31.652  849.169   49.343  369.887   6.3798  355.338   10.353 14.54944 12.16077  0.74 
1 1 1    7   19    7 o  344.890   5.1876  799.886   23.182  163.200  802.841   29.252  794.897   38.009  345.811   6.3065  343.969   8.2384 1.842651 10.37514  0.79 
1 1 1    7   19    8 o  538.055   7.3124  1971.49   49.549  142.400  2020.80   60.850  1874.45   85.362  548.437   8.2720  527.674   12.061 20.76263 14.62490  0.94 
1 1 1    7   19    9 o  383.129   5.6011  992.214   28.456  223.500  940.880   42.997  1032.22   37.958  374.204   8.5665  392.055   7.2183 -17.85083 11.20217  0.96 
1 1 1    7   19   10 o  482.599   6.4927  1565.31   42.015  186.400  1514.36   59.106  1617.35   59.737  474.650   9.2839  490.548   9.0789 -15.89883 12.98533  0.97 
1 1 1    7   19   11 o  248.724   5.4347  415.637   18.127  298.400  425.698   25.654  405.603   25.618  251.736   7.5976  245.713   7.7732 6.023026 10.86950  0.87 
1 1 1    7   19   12 o  509.118   6.2132  1741.39   42.006  304.000  1733.89   55.564  1751.39   64.172  507.927   8.1559  510.310   9.3753 -2.383331 12.42638  0.98 
1 1 1    7   19   13 o  479.844   6.0597  1544.09   38.617   3.9000  1520.80   50.974  1575.46   59.161  475.685   7.9893  484.002   9.1131 -8.316986 12.11931  0.82 
1 1 1    7   19   14 o  335.014   5.7482  754.149   25.818   77.800  723.001   36.198  786.404   36.835  327.966   8.2286  342.063   8.0284 -14.09695 11.49634  0.75 
1 1 1    7   19   15 o  155.397   4.7250  162.229   9.8251   34.900  147.820   13.753  177.250   14.041  148.340   6.9121  162.455   6.4439 -14.11455 9.449907  0.87 
1 1 1    7   19   16 f  566.423   7.0384  2158.04   53.444  337.900  2259.68   76.789  2062.56   74.428  579.362   9.8815  553.485   10.025 25.87616 14.07673  0.95 
1 1 1    7   19   17 o  541.566   5.9454  1972.96   43.186  268.400  1989.03   61.227  1957.05   60.923  543.763   8.3948  539.369   8.4212 4.394165 11.89072  0.96 
1 1 1    7   19   18 o  352.790   5.5265  836.814   25.859  203.600  835.888   34.108  838.065   39.656  352.632   7.2111  352.948   8.3767 -0.3158875 11.05300  0.85 
1 1 1    7   19   19 o  398.240   5.6929  1065.84   30.088  ?   1074.67   46.103  1059.29   39.711  399.587   8.6018  396.893   7.4595 2.694214 11.38575     ? 
1 1 1    7   19   20 o  659.279   7.6390  2933.54   67.543  ?   2991.64   96.289  2877.26   94.770  665.712   10.784  652.847   10.823 12.86542 15.27798     ? 
1 1 1    7   19   21 f  106.625   5.6740   76.743   8.0834  ?    68.976   11.428   84.520   11.435  101.191   8.4198  112.059   7.6081 -10.86817 11.34799     ? 
1 1 1    7   19   22 o  186.721   5.5115  225.967   13.279  ?   204.922   16.356  266.675   22.747  174.517   6.9873  198.924   8.5254 -24.40752 11.02290     ? 
1 1 1    7   19   23 o  160.154   4.7454  172.557   10.193  ?   174.738   14.521  170.438   14.312  161.151   6.7178  159.157   6.7041 1.994156 9.490754     ? 
1 1 1    7   19   24 o  236.703   5.1427  378.627   16.151  ?   368.919   24.548  386.037   21.447  233.937   7.8234  239.470   6.6771 -5.533127 10.28541     ? 
1 1 1    7   19   25 o  172.852   5.3728  201.450   12.456  ?   203.873   17.745  199.096   17.487  173.875   7.6089  171.829   7.5876 2.046204 10.74551     ? 
1 1 1    7   19   26 o  154.861   5.1213  161.523   10.539  ?   160.428   13.961  162.974   16.067  154.306   6.7455  155.416   7.7076 -1.109528 10.24250     ? 
1 1 1    7   19   27 o  341.470   5.0998  786.755   23.357  ?   790.499   33.073  783.029   32.992  342.283   7.2038  340.657   7.2205 1.625885 10.19951     ? 
1 1 1    7   19   28 o   74.288   5.9707   37.788   5.8319  ?    34.812   8.9839   39.956   7.6669   71.655   9.3474   76.920   7.4311 -5.265106 11.94133     ? 
1 1 1    7   19   29 o  217.035   5.9508  318.252   16.159  ?   321.314   28.608  316.817   19.582  217.415   9.8102  216.656   6.7386 0.7587433 11.90165     ? 
1 1 1    7   19   30 o  142.306   4.8605  136.925   9.2702  ?   133.629   13.270  140.067   12.956  140.607   7.0361  144.005   6.7076 -3.398499 9.721001     ? 
1 1 1    7   19   31 o  126.378   5.9722  107.107   9.6711  ?   103.982   11.941  113.066   16.489  123.951   7.1821  128.805   9.5439 -4.853729 11.94445     ? 
1 1 1    7   19   32 o   35.562   8.2348   8.0695   4.4448  ?    10.361   7.1862   6.6497   5.6566   38.896   12.300   32.228   10.953 6.668720 16.46961     ? 
1 1 1    7   19   33 o  142.773   4.8838  138.177   9.3516  ?   138.321   13.324  138.038   13.128  142.835   6.9547  142.710   6.8585 0.1248932 9.767636     ? 
1 1 1    7   19   34 o  107.921   5.5442   79.544   7.9377  ?    80.808   10.530   77.881   12.081  109.048   7.1991  106.795   8.4336 2.253075 11.08838     ? 
1 1 1    7   19   35 o  133.797   4.9841  121.770   8.9368  ?   117.517   12.741  125.889   12.539  131.450   7.2261  136.143   6.8666 -4.693756 9.968298     ? 
1 1 1    7   19   36 o  178.196   4.8696  216.240   11.632  ?   208.231   16.497  224.158   16.403  174.857   7.0339  181.536   6.7363 -6.678726 9.739278     ? 
1 1 1    7   19   37 o   54.147   7.4964   21.082   5.2923  ?    26.426   7.4111   15.520   7.5601   62.038   8.9064   46.257   12.061 15.78055 14.99281     ? 
1 1 1    7   19   38 o  180.790   5.2448  223.319   12.642  ?   220.566   16.931  226.788   19.004  179.719   7.0238  181.861   7.7908 -2.142151 10.48956     ? 
1 1 1    7   19   39 o  154.362   5.0299  163.703   10.389  ?   153.297   14.844  173.694   14.546  149.402   7.4074  159.322   6.8067 -9.920822 10.05980     ? 
1 1 1    7   19   40 o  128.495   5.5571  114.284   9.4590  ?   111.563   14.453  116.323   12.510  126.849   8.4947  130.142   7.1669 -3.293037 11.11413     ? 
1 1 1    7   19   41 o   77.743   6.1776   42.989   6.3121  ?    34.476   9.1080   50.857   8.7556   69.823   9.7252   85.662   7.6203 -15.83878 12.35514     ? 
1 1 1    7   19   42 o   77.219   7.2183   42.796   7.3958  ?    38.756   10.908   46.234   10.062   73.422   11.076   81.016   9.2595 -7.594215 14.43659     ? 
1 1 1    7   19   43 o   42.779   8.3390   13.879   5.0399  ?    10.518   7.2953   16.948   6.9707   37.976   12.428   47.582   11.122 -9.605286 16.67806     ? 
1 1 1    7   19   44 o   44.211   10.053   15.140   6.7038  ?    15.975   10.365   14.539   8.7899   45.112   14.816   43.311   13.591 1.800991 20.10567     ? 
1 1 1    7   19   45 o  102.141   5.7118   73.381   7.8175  ?    78.052   11.263   69.039   10.859  105.336   7.9717   98.945   8.1824 6.391876 11.42367     ? 
1 1 1    7   19   46 o   24.898   7.6053   0.1018   4.8387  ?    3.5691   6.4821  -4.2614   7.2715   27.583   11.204   22.212   10.288 5.371426 15.21058     ? 
1 1 1    7   19   47 o   46.893   8.3583   17.854   5.3771  ?    13.175   7.7421   22.215   7.4736   40.290   12.770   53.495   10.788 -13.20512 16.71657     ? 
1 1 1    7   19   48 o   26.709   7.6938   2.3833   4.6645  ?    7.2087   6.5342  -2.6310   6.6608   31.497   11.660   21.922   10.041 9.574444 15.38762     ? 
1 1 1    7   19   49 o   29.103   7.9813   4.1122   4.9299  ?    10.845   7.1145  -2.1062   6.8375   35.922   12.283   22.284   10.195 13.63807 15.96262     ? 
1 1 1    7   20    0 o  356.848   7.1681  858.067   34.211  270.000  821.576   48.704  893.606   48.064  349.296   10.416  364.399   9.8501 0.000000 0.000000  0.98 
1 1 1    7   20    1 o  374.986   5.3258  950.343   25.850  221.500  967.698   32.699  921.422   42.212  379.655   6.4212  370.316   8.4984 9.338379 10.65150  0.95 
1 1 1    7   20    2 o  411.991   8.1153  1139.44   33.558  224.000  1138.01   36.794  1146.55   81.844  411.691   6.6631  412.291   14.800 -0.5997009 16.23064  0.94 
1 1 1    7   20    3 o  287.611   7.0816  528.211   20.792  169.500  513.922   22.760  600.296   51.121  276.685   6.1328  298.537   12.767 -21.85226 14.16324  0.90 
1 1 1    7   20    4 o  177.692   7.1056  218.677   11.977   59.600  221.417   13.008  203.425   30.693  181.631   5.3396  173.754   13.170 7.877075 14.21114  0.84 
1 1 1    7   20    5 f  156.473   6.9419  161.219   11.951   4.1000  158.728   13.432  170.683   26.181  153.752   6.5131  159.195   12.261 -5.443115 13.88380  0.71 
1 1 1    7   20    6 o  543.925   9.2406  2011.08   50.386  273.600  2019.78   55.308  1968.64  122.168  548.328   7.5202  539.521   16.882 8.806946 18.48121  0.96 
1 1 1    7   20    7 o  213.060   5.5844  303.268   14.284  254.400  301.090   16.772  309.021   27.257  211.768   5.9046  214.351   9.4803 -2.583450 11.16877  0.89 
1 1 1    7   20    8 o  570.240   7.4508  2184.06   53.570  266.600  2174.96   65.364  2202.68   93.492  568.788   8.5677  571.691   12.192 -2.902893 14.90164  0.97 
1 1 1    7   20    9 o  388.427   5.6558  1019.56   29.144   39.100  973.465   44.058  1055.42   38.860  380.509   8.6325  396.344   7.3098 -15.83554 11.31164  0.94 
1 1 1    7   20   10 o  322.936   4.9545  700.554   21.460  351.500  696.403   30.313  704.724   30.386  321.976   7.0191  323.896   6.9943 -1.919617 9.908956  0.76 
1 1 1    7   20   11 o  265.541   5.4866  473.858   19.541  189.600  471.148   27.637  476.568   27.635  264.780   7.7818  266.302   7.7368 -1.521545 10.97329  0.90 
1 1 1    7   20   12 o  206.296   5.0178  286.429   13.766   82.900  289.886   18.370  282.001   20.789  207.743   6.5928  204.848   7.5663 2.895325 10.03560  0.91 
1 1 1    7   20   13 o  227.198   5.6977  347.121   17.360  175.600  339.355   24.535  354.908   24.567  224.647   8.1425  229.750   7.9721 -5.102890 11.39539  0.49 
1 1 1    7   20   14 o  268.744   5.1543  485.644   18.422  301.100  486.730   24.522  484.236   27.909  269.130   6.7932  268.358   7.7537 0.7715759 10.30866  0.79 
1 1 1    7   20   15 o  156.254   6.1325  163.559   12.453   2.5000  167.223   20.405  161.384   15.720  157.580   9.6542  154.928   7.5648 2.651962 12.26500  0.21 
1 1 1    7   20   16 o  141.959   5.2331  134.265   9.8686  ?   144.075   15.243  127.186   12.949  146.364   7.7645  137.553   7.0182 8.810593 10.46627     ? 
1 1 1    7   20   17 o   63.668   6.5518   26.820   5.5073  ?    24.742   7.0809   30.002   8.7618   60.618   8.7088   66.718   9.7910 -6.099499 13.10368     ? 
1 1 1    7   20   18 o  357.044   5.5349  858.690   26.211  ?   862.390   34.625  853.724   40.114  358.043   7.2100  356.044   8.3997 1.999084 11.06972     ? 
1 1 1    7   20   19 o  244.559   5.1788  403.285   16.798  ?   396.957   25.641  408.043   22.235  242.810   7.8729  246.308   6.7302 -3.497818 10.35751     ? 
1 1 1    7   20   20 o  402.370   5.6898  1089.34   30.434  ?   1081.40   40.361  1099.80   46.333  400.787   7.5081  403.953   8.5513 -3.165924 11.37964     ? 
1 1 1    7   20   21 o  184.646   5.5361  221.352   13.152  ?   202.313   16.152  258.821   22.659  173.378   6.9455  195.914   8.6229 -22.53601 11.07222     ? 
1 1 1    7   20   22 o  121.099   4.8780   98.839   7.9156  ?    94.651   11.260  102.931   11.130  118.548   7.0813  123.651   6.7108 -5.103607 9.755963     ? 
1 1 1    7   20   23 o   84.456   5.5021   47.851   6.1936  ?    50.342   9.3890   45.931   8.2411   86.371   8.1045   82.541   7.4437 3.830093 11.00420     ? 
1 1 1    7   20   24 o  247.400   4.8454  412.414   16.078  ?   413.587   22.876  411.269   22.601  247.742   6.8843  247.057   6.8204 0.6843414 9.690845     ? 
1 1 1    7   20   25 o  284.306   5.3131  545.214   20.062  ?   542.955   26.553  548.219   30.624  283.746   6.9770  284.866   8.0148 -1.120087 10.62614     ? 
1 1 1    7   20   26 o  162.074   5.1130  178.041   11.025  ?   183.763   14.824  170.958   16.493  165.075   6.6949  159.074   7.7298 6.001495 10.22602     ? 
1 1 1    7   20   27 o   60.780   6.7016   24.770   5.2864  ?    30.410   8.2482   20.838   6.8869   66.960   9.1837   54.599   9.7624 12.36067 13.40318     ? 
1 1 1    7   20   28 o  246.612   5.2355  411.010   17.124  ?   413.077   26.279  409.485   22.575  247.000   7.9322  246.225   6.8354 0.7749329 10.47100     ? 
1 1 1    7   20   29 o   23.180   7.1218  -0.8637   3.8634  ?    0.4120   6.8193  -1.4668   4.6884   26.336   11.156   20.024   8.8557 6.312702 14.24354     ? 
1 1 1    7   20   30 o  170.511   4.7957  196.859   10.958  ?   188.048   15.541  205.573   15.454  166.676   6.9514  174.347   6.6085 -7.671158 9.591344     ? 
1 1 1    7   20   31 o  154.369   5.2935  160.628   10.844  ?   154.547   14.221  169.078   16.764  151.011   7.0208  157.726   7.9242 -6.714767 10.58694     ? 
1 1 1    7   20   32 o  114.801   5.6181   92.026   8.4083  ?    76.749   12.788  103.660   11.160  105.949   8.9987  123.653   6.7286 -17.70441 11.23616     ? 
1 1 1    7   20   33 f   42.818   7.0687   12.693   4.3787  ?    20.715   6.3145   5.2633   6.0772   55.057   8.5506   30.579   11.259 24.47824 14.13742     ? 
1 1 1    7   20   34 o   25.119   7.1802   1.8365   3.8201  ?    3.6107   5.1719  -0.2936   5.6669   26.987   10.290   23.251   10.017 3.735771 14.36042     ? 
1 1 1    7   20   35 o   38.379   7.7757   10.499   4.2894  ?    7.8762   6.1618   12.965   5.9747   34.324   11.431   42.433   10.544 -8.109135 15.55142     ? 
1 1 1    7   20   36 o  100.229   5.3393   68.609   7.1736  ?    70.775   10.095   66.400   10.196  101.865   7.3886   98.594   7.7098 3.271729 10.67862     ? 
1 1 1    7   20   37 o   30.942   8.2014   5.2229   4.6312  ?    6.6951   6.6050   3.7991   6.4954   32.850   11.788   29.033   11.406 3.817589 16.40275     ? 
1 1 1    7   20   38 o  103.690   5.4166   73.913   7.5280  ?    77.900   10.805   70.152   10.494  106.436   7.5687  100.944   7.7506 5.491890 10.83317     ? 
1 1 1    7   20   39 o   91.670   6.1935   59.684   7.4123  ?    51.516   11.352   65.755   9.7865   85.636   9.8829   97.704   7.4678 -12.06808 12.38708     ? 
1 1 1    7   20   40 o   46.357   7.4381   16.050   4.8934  ?    7.2815   6.9802   24.524   6.8619   33.524   12.108   59.190   8.6431 -25.66597 14.87613     ? 
1 1 1    7   20   41 f   48.218   8.6366   17.777   5.6369  ?    20.377   7.6287   14.650   8.3657   52.394   11.195   44.042   13.154 8.351631 17.27324     ? 
1 1 1    7   20   42 o   51.110   8.8275   19.089   6.3294  ?    30.849   9.6217   10.119   8.4037   64.325   11.578   37.895   13.329 26.43003 17.65499     ? 
1 1 1    7   20   43 o   36.253   8.7459   9.4079   5.0360  ?    10.086   7.9029   8.9442   6.5345   37.337   12.937   35.170   11.773 2.167290 17.49190     ? 
1 1 1    7   20   44 o   34.187   11.190  -5.5522   11.891  ?  -30.7124   24.541   2.1676   13.594   33.395   16.345   34.978   15.287 -1.582241 22.37970     ? 
1 1 1    7   20   45 o   51.324   8.1204   20.416   5.7794  ?    11.501   7.9154   30.596   8.4583   38.252   12.956   64.395   9.7927 -26.14298 16.24083     ? 
1 1 1    7   20   46 o   15.644   5.3911  -7.9558   3.5503  ?   -8.2618   5.6264  -7.7534   4.5765   16.688   8.0908   14.600   7.1271 2.088146 10.78222     ? 
1 1 1    7   20   47 o   32.875   8.3061   7.5707   4.8558  ?    12.234   7.1082   3.4908   6.6491   38.533   12.238   27.217   11.234 11.31564 16.61229     ? 
1 1 1    7   20   48 o   36.800   8.7320   11.450   5.0884  ?    10.977   7.3830   11.878   7.0226   36.141   12.505   37.459   12.191 -1.317600 17.46409     ? 
1 1 1    7   21    0 o  445.871   7.7055  1337.48   46.006  270.000  1301.89   64.139  1375.21   66.027  439.754   10.889  451.987   10.905 -0.000000 0.000000  1.00 
1 1 1    7   21    1 o   54.252   6.0677   19.781   4.4141   48.100   19.112   6.1848   20.476   6.3017   53.317   8.6483   55.188   8.5132 -1.871140 12.13539  0.76 
1 1 1    7   21    2 o  537.170   6.3582  1937.90   45.309  163.000  1923.56   59.710  1957.35   69.567  534.935   8.3218  539.404   9.6154 -4.469116 12.71647  0.97 
1 1 1    7   21    3 o  413.486   6.0933  1149.81   33.778  102.900  1190.58   47.785  1109.08   47.755  420.833   8.4656  406.139   8.7664 14.69318 12.18669  0.85 
1 1 1    7   21    4 o  380.016   6.6631  978.468   33.187  357.400  1006.72   42.964  936.671   52.257  386.996   8.2769  373.035   10.444 13.96091 13.32615  0.95 
1 1 1    7   21    5 o  404.889   6.7523  1101.12   35.899   10.800  1094.43   46.206  1111.30   57.022  403.467   8.5381  406.312   10.463 -2.844910 13.50460  0.88 
1 1 1    7   21    6 o  345.303   7.8005  783.038   28.876  180.800  770.163   32.155  836.690   65.640  338.582   7.0803  352.024   13.902 -13.44211 15.60109  0.91 
1 1 1    7   21    7 o  229.883   7.7318  356.484   20.366  205.200  356.984   23.377  354.912   41.483  230.476   7.5619  229.289   13.489 1.187454 15.46362  0.93 
1 1 1    7   21    8 o  602.029   6.7629  2443.93   54.017  296.500  2471.56   71.546  2407.30   82.376  606.158   8.7998  597.900   10.272 8.257202 13.52580  0.97 
1 1 1    7   21    9 o  401.316   5.4521  1088.29   28.354   24.900  1104.64   35.895  1061.15   46.238  405.479   6.6000  397.154   8.6799 8.325378 10.90414  0.85 
1 1 1    7   21   10 o  160.148   5.0004  172.132   10.670   38.800  170.281   14.252  174.492   16.093  159.189   6.6749  161.108   7.4474 -1.918213 10.00088  0.81 
1 1 1    7   21   11 o  422.489   5.7365  1196.81   32.206  324.200  1227.65   49.285  1173.82   42.546  427.149   8.6022  417.830   7.5917 9.319092 11.47307  0.96 
1 1 1    7   21   12 o  231.186   4.7051  359.166   14.590  312.500  358.379   20.654  359.949   20.612  230.933   6.6681  231.440   6.6399 -0.5071564 9.410216  0.88 
1 1 1    7   21   13 o  172.937   4.6684  200.997   10.829  ?   199.932   15.317  202.061   15.312  172.478   6.6208  173.396   6.5835 -0.9177094 9.336875     ? 
1 1 1    7   21   14 o  256.156   4.7673  441.123   16.379  ?   441.569   23.215  440.681   23.113  256.284   6.7535  256.028   6.7304 0.2555237 9.534582     ? 
1 1 1    7   21   15 o  368.799   5.5661  913.123   27.220  ?   931.128   41.954  900.034   35.771  371.834   8.4120  365.763   7.2914 6.071350 11.13218     ? 
1 1 1    7   21   16 o  157.417   5.1720  168.503   10.777  ?   180.363   14.455  153.658   16.171  163.770   6.5804  151.063   7.9810 12.70676 10.34399     ? 
1 1 1    7   21   17 o  302.686   5.7205  617.378   23.209  ?   643.519   32.831  591.264   32.814  309.121   7.9183  296.250   8.2581 12.87024 11.44097     ? 
1 1 1    7   21   18 o  242.089   6.0612  388.842   19.353  ?   363.106   24.859  428.444   30.837  232.163   7.9829  252.014   9.1227 -19.85155 12.12230     ? 
1 1 1    7   21   19 o   87.760   5.8227   52.156   6.8230  ?    48.115   9.8552   55.875   9.4556   84.455   8.7000   91.066   7.7412 -6.611206 11.64547     ? 
1 1 1    7   21   20 o  163.541   5.0929  180.760   11.076  ?   184.809   14.823  175.641   16.665  165.674   6.6706  161.407   7.6976 4.267273 10.18575     ? 
1 1 1    7   21   21 o  341.948   6.4619  788.235   29.088  ?   779.000   37.587  802.024   45.929  339.710   8.2491  344.187   9.9487 -4.476715 12.92379     ? 
1 1 1    7   21   22 o  426.322   6.2211  1228.58   35.572  ?   1214.56   50.293  1242.60   50.320  423.872   8.8460  428.773   8.7496 -4.901764 12.44214     ? 
1 1 1    7   21   23 o  339.380   6.1400  775.004   26.521  ?   766.137   32.622  792.289   45.545  336.984   7.2174  341.777   9.9352 -4.793701 12.28004     ? 
1 1 1    7   21   24 o  103.709   5.9059   70.667   8.0171  ?    63.897   10.101   82.193   13.180   97.251   7.7433  110.166   8.9196 -12.91550 11.81177     ? 
1 1 1    7   21   25 o  215.196   5.1322  311.663   14.726  ?   303.304   19.670  322.324   22.214  211.993   6.9175  218.400   7.5832 -6.407196 10.26436     ? 
1 1 1    7   21   26 o  184.280   5.8928  234.138   13.666  ?   218.035   23.415  242.458   16.830  179.041   9.7501  189.519   6.6208 -10.47803 11.78553     ? 
1 1 1    7   21   27 o  359.263   5.6031  873.579   26.688  ?   880.290   41.039  868.662   35.130  360.185   8.4947  358.340   7.3090 1.845490 11.20628     ? 
1 1 1    7   21   28 o  236.070   4.8367  376.949   15.314  ?   381.985   21.735  371.985   21.581  237.642   6.8189  234.498   6.8612 3.143723 9.673351     ? 
1 1 1    7   21   29 o   64.772   6.6328   28.369   5.6808  ?    30.292   8.9247   27.058   7.3657   66.520   10.003   63.024   8.7133 3.495743 13.26567     ? 
1 1 1    7   21   30 o  106.996   5.0871   77.685   7.2946  ?    81.875   10.377   73.593   10.256  109.874   7.0412  104.118   7.3442 5.756119 10.17424     ? 
1 1 1    7   21   31 o   45.472   8.4571   14.635   5.2951  ?    11.031   7.2031   18.873   7.8104   39.736   12.276   51.209   11.636 -11.47322 16.91420     ? 
1 1 1    7   21   32 o   30.282   7.6930   5.4467   3.9818  ?    5.1528   5.6701   5.7326   5.5929   29.905   10.895   30.660   10.864 -0.7549648 15.38605     ? 
1 1 1    7   21   33 o   77.748   6.1303   41.523   6.3480  ?    41.851   8.5124   41.112   9.5281   78.204   8.1152   77.292   9.1907 0.9121323 12.26069     ? 
1 1 1    7   21   34 o  151.964   4.9245  157.101   10.037  ?   158.787   14.253  155.442   14.138  152.776   6.9555  151.153   6.9732 1.623367 9.849067     ? 
1 1 1    7   21   35 o   86.056   5.5943   50.731   6.4562  ?    49.836   9.1528   51.617   9.1082   85.279   8.0017   86.832   7.8204 -1.552231 11.18867     ? 
1 1 1    7   21   36 o  134.468   5.3280  123.627   9.5752  ?   118.526   12.908  129.867   14.278  131.484   7.3191  137.451   7.7447 -5.967255 10.65601     ? 
1 1 1    7   21   37 o   69.308   6.3009   33.521   5.8147  ?    29.237   8.2698   37.710   8.1773   64.737   9.5240   73.878   8.2522 -9.141991 12.60182     ? 
1 1 1    7   21   38 f   45.201   8.2473   14.775   5.0789  ?    19.608   7.7117   11.073   6.7494   51.455   11.467   38.947   11.857 12.50830 16.49467     ? 
1 1 1    7   21   39 o   96.140   5.5547   64.204   7.1542  ?    68.725   10.274   59.948   9.9679   99.490   7.6992   92.791   8.0090 6.699463 11.10949     ? 
1 1 1    7   21   40 o   93.408   5.7052   61.002   7.0535  ?    73.016   10.078   49.465   9.8756  102.772   7.3107   84.044   8.7606 18.72809 11.41031     ? 
1 1 1    7   21   41 o   48.482   7.9153   18.436   5.5777  ?    27.760   7.5480   7.2206   8.2785   62.642   8.9834   34.322   13.035 28.32029 15.83061     ? 
1 1 1    7   21   42 o   20.902   6.6523  -2.6788   4.0964  ?  -11.9210   7.6138   1.0864   4.8597   19.173   9.3223   22.631   9.4926 -3.457857 13.30466     ? 
1 1 1    7   21   43 o   18.593   6.4057  -8.8571   4.4612  ?  -11.5701   8.5947  -7.8566   5.2194   20.993   10.135   16.194   7.8369 4.799553 12.81137     ? 
1 1 1    7   21   44 o   50.752   8.6904   20.418   5.8222  ?    18.251   7.7289   23.261   8.8529   47.752   12.063   53.753   12.513 -6.000496 17.38088     ? 
1 1 1    7   21   45 o   63.013   9.2653   31.310   7.1781  ?    29.001   8.7029   36.223   12.695   61.090   11.027   64.936   14.893 -3.845295 18.53068     ? 
1 1 1    7   21   46 o   30.327   8.4077   5.9456   4.9826  ?    6.4381   7.1865   5.4897   6.9143   30.976   12.046   29.677   11.733 1.298681 16.81535     ? 
1 1 1    7   21   47 o   56.407   7.9626   26.193   5.8738  ?    21.324   8.5042   30.635   8.1226   49.594   12.722   63.220   9.5790 -13.62546 15.92524     ? 
1 1 1    7   22    0 o  251.623   6.7386  425.932   22.624  270.000  464.058   32.975  392.022   31.098  262.295   9.4001  240.951   9.6577 0.000000 0.000000  1.00 
1 1 1    7   22    1 o   84.048   5.4089   47.356   6.0709  107.400   46.073   8.1636   48.942   9.0806   82.787   7.3518   85.309   7.9358 -2.522308 10.81787  0.77 
1 1 1    7   22    2 o  202.572   4.8554  278.609   12.678   63.400  286.517   15.992  265.230   20.802  206.543   5.7726  198.602   7.8089 7.941132 9.710890  0.79 
1 1 1    7   22    3 o   80.089   5.4960   42.369   5.8451  316.300   37.855   7.6366   48.753   9.0825   75.035   7.5877   85.143   7.9530 -10.10777 10.99203  0.64 
1 1 1    7   22    4 o  216.389   5.5272  316.303   14.527   24.900  318.272   17.245  311.493   26.959  217.679   5.9065  215.099   9.3441 2.580078 11.05441  0.37 
1 1 1    7   22    5 o  121.883   5.3795   96.110   8.0967  118.100   90.696   9.5922  109.527   15.100  116.193   6.1548  127.574   8.8247 -11.38064 10.75904  0.43 
1 1 1    7   22    6 o  172.606   7.5483  211.878   11.894  151.600  216.223   12.851  185.947   31.397  179.442   5.3395  165.769   14.121 13.67271 15.09655  0.34 
1 1 1    7   22    7 o  240.762   5.4366  391.189   15.267  111.000  392.618   17.685  387.010   30.248  241.791   5.4531  239.734   9.4068 2.057007 10.87315  0.80 
1 1 1    7   22    8 o  139.431   5.1231  130.350   9.4622  ?   128.478   12.399  132.962   14.643  138.261   6.6858  140.601   7.7645 -2.339493 10.24629     ? 
1 1 1    7   22    9 o  191.277   5.0442  245.829   12.804  ?   244.779   16.904  247.241   19.611  190.834   6.6041  191.721   7.6264 -0.8861694 10.08835     ? 
1 1 1    7   22   10 o  114.205   4.8227   87.902   7.3615  ?    79.421   10.412   96.379   10.409  108.670   7.1434  119.741   6.4812 -11.07040 9.645399     ? 
1 1 1    7   22   11 o  187.601   5.0071  237.430   12.479  ?   231.384   18.871  242.130   16.636  185.432   7.5872  189.771   6.5359 -4.339554 10.01419     ? 
1 1 1    7   22   12 o  532.058   6.3408  1906.69   44.808  ?   1917.22   68.393  1898.77   59.310  533.163   9.5637  530.953   8.3281 2.210266 12.68150     ? 
1 1 1    7   22   13 o  246.950   5.0719  409.253   16.665  ?   418.867   25.351  401.937   22.114  249.450   7.5768  244.451   6.7445 4.999207 10.14376     ? 
1 1 1    7   22   14 o  272.013   5.8813  498.943   20.229  ?   497.342   34.996  499.746   24.791  271.472   9.6111  272.553   6.7813 -1.081451 11.76262     ? 
1 1 1    7   22   15 o  259.933   5.8688  456.918   19.284  ?   450.613   33.291  460.102   23.656  258.363   9.6065  261.503   6.7445 -3.140076 11.73768     ? 
1 1 1    7   22   16 o   54.117   6.9626   20.534   4.8608  ?    25.457   6.8069   15.411   6.9437   61.450   8.2585   46.784   11.212 14.66543 13.92510     ? 
1 1 1    7   22   17 o  118.759   5.9468   93.298   9.0649  ?    89.027   11.174  101.520   15.504  114.954   7.2470  122.563   9.4308 -7.608551 11.89362     ? 
1 1 1    7   22   18 o  295.621   5.3228  589.513   20.872  ?   587.286   31.950  591.172   27.567  295.016   8.0741  296.227   6.9382 -1.211670 10.64566     ? 
1 1 1    7   22   19 o  370.122   5.1621  923.523   25.626  ?   931.620   36.355  915.528   36.128  371.736   7.2913  368.507   7.3093 3.229309 10.32423     ? 
1 1 1    7   22   20 o  302.803   5.6683  619.130   23.020  ?   618.027   32.379  620.258   32.736  302.540   7.9791  303.066   8.0531 -0.5264587 11.33654     ? 
1 1 1    7   22   21 o  167.667   4.8423  189.559   10.889  ?   193.679   15.487  185.532   15.312  169.473   6.8132  165.861   6.8827 3.612152 9.684607     ? 
1 1 1    7   22   22 o   77.806   6.1351   40.912   6.3895  ?    37.375   8.8577   44.749   9.2257   74.288   8.8895   81.323   8.4578 -7.035484 12.27021     ? 
1 1 1    7   22   23 o  160.879   5.9952  175.773   12.712  ?   178.154   16.575  172.373   19.808  162.355   7.6115  159.402   9.2647 2.952484 11.99043     ? 
1 1 1    7   22   24 o  156.308   4.8326  165.053   10.129  ?   161.443   14.385  168.603   14.264  154.596   6.9373  158.020   6.7298 -3.424133 9.665181     ? 
1 1 1    7   22   25 o  245.035   5.2966  408.584   17.141  ?   392.739   26.379  420.163   22.550  240.690   8.1710  249.380   6.7417 -8.689743 10.59317     ? 
1 1 1    7   22   26 o  169.431   6.0522  201.367   12.809  ?   176.699   21.861  214.263   15.806  160.826   10.134  178.035   6.6190 -17.20877 12.10444     ? 
1 1 1    7   22   27 o   47.366   7.2568   15.971   4.5641  ?    12.436   6.6831   19.060   6.2480   41.839   11.536   52.892   8.8069 -11.05278 14.51357     ? 
1 1 1    7   22   28 o  183.786   4.8395  229.159   11.902  ?   210.629   16.793  247.862   16.871  176.238   7.1039  191.333   6.5739 -15.09537 9.678958     ? 
1 1 1    7   22   29 o  109.839   5.8347   82.526   8.5540  ?    79.452   12.593   85.160   11.655  107.830   8.7071  111.848   7.7692 -4.017662 11.66936     ? 
1 1 1    7   22   30 o   95.280   5.3870   61.807   6.8816  ?    64.134   9.7713   59.517   9.6934   97.081   7.5040   93.479   7.7310 3.601822 10.77400     ? 
1 1 1    7   22   31 o   86.445   6.9920   51.708   8.0123  ?    52.724   10.622   50.367   12.204   87.631   9.0374   85.260   10.671 2.370438 13.98406     ? 
1 1 1    7   22   32 o   46.571   7.8218   15.685   4.8160  ?    16.489   6.7432   14.848   6.8805   47.845   10.768   45.298   11.348 2.546570 15.64363     ? 
1 1 1    7   22   33 o   92.288   6.1221   57.059   7.3626  ?    52.977   9.2339   64.184   12.200   88.055   7.8182   96.521   9.4231 -8.465729 12.24417     ? 
1 1 1    7   22   34 o   93.948   5.7604   60.722   7.2265  ?    61.262   9.7983   60.077   10.701   94.521   7.7285   93.375   8.5440 1.145950 11.52085     ? 
1 1 1    7   22   35 o   27.229   7.6019   3.1994   4.0974  ?    3.7776   5.9586   2.6807   5.6435   28.153   10.963   26.305   10.534 1.848349 15.20375     ? 
1 1 1    7   22   36 o   61.794   7.1381   27.415   5.7120  ?    30.611   7.8876   23.891   8.2829   66.375   8.8596   57.212   11.195 9.162865 14.27625     ? 
1 1 1    7   22   37 o  151.253   5.4081  159.130   10.858  ?   152.792   16.376  164.103   14.504  148.170   8.2401  154.335   7.0067 -6.165634 10.81628     ? 
1 1 1    7   22   38 o   62.970   6.9394   28.458   5.7006  ?    32.023   8.1506   25.045   7.9759   67.483   9.0046   58.456   10.561 9.027294 13.87876     ? 
1 1 1    7   22   39 o   51.080   7.7546   19.362   5.1543  ?    18.384   7.3688   20.299   7.2122   49.651   11.317   52.510   10.605 -2.859039 15.50928     ? 
1 1 1    7   22   40 o   49.242   9.4931   16.277   6.0219  ?    11.981   7.0853   27.456   11.428   39.825   12.154   58.659   14.586 -18.83423 18.98622     ? 
1 1 1    7   22   41 o   25.253   8.2291  -5.1198   6.4919  ?   -3.0063   8.8466  -7.5860   9.5563   26.020   11.784   24.487   11.490 1.533276 16.45821     ? 
1 1 1    7   22   42 o   33.560   8.9639   7.4294   5.3809  ?    2.8648   10.520   9.0469   6.2621   32.121   13.739   34.999   11.518 -2.877548 17.92783     ? 
1 1 1    7   22   43 o   26.389   7.9926   1.5848   5.0376  ?    1.1042   7.4869   1.9823   6.8095   26.463   11.457   26.316   11.148 0.1473083 15.98524     ? 
1 1 1    7   22   44 o   47.041   9.2681   18.531   6.0082  ?    18.876   7.7232   18.003   9.5621   48.292   11.981   45.790   14.144 2.501328 18.53619     ? 
1 1 1    7   22   45 o   53.701   8.8196   23.458   6.2287  ?    19.145   8.2643   29.130   9.4773   47.737   12.689   59.665   12.253 -11.92844 17.63920     ? 
1 1 1    7   22   46 o   22.925   7.2197  -0.5804   4.5260  ?    1.9397   6.5826  -2.8402   6.2333   25.125   10.810   20.725   9.5728 4.400415 14.43943     ? 
1 1 1    7   23    0 o  247.482   6.7381  414.370   22.247  ?   430.019   30.914  397.560   32.040  252.424   9.1581  242.540   9.8863 -0.000000 0.000000     ? 
1 1 1    7   23    1 o  129.268   5.1755  112.803   8.8392  ?   110.040   13.649  114.799   11.600  127.864   7.9587  130.672   6.6184 -2.808189 10.35105     ? 
1 1 1    7   23    2 o  297.641   5.2555  594.119   20.764  ?   583.237   27.347  608.934   31.908  294.495   6.9232  300.787   7.9089 -6.291809 10.51097     ? 
1 1 1    7   23    3 o  213.232   4.9054  310.509   13.470  ?   323.968   17.043  288.115   21.985  219.573   5.7868  206.891   7.9224 12.68239 9.810738     ? 
1 1 1    7   23    4 o  187.855   4.7747  235.054   11.653  ?   228.545   14.655  246.246   19.216  184.411   5.9250  191.300   7.4890 -6.889359 9.549394     ? 
1 1 1    7   23    5 o  299.417   7.3653  594.310   20.740  ?   589.983   22.378  620.668   55.234  296.316   5.6305  302.518   13.612 -6.202179 14.73069     ? 
1 1 1    7   23    6 o  241.648   5.4111  390.284   15.254  ?   387.486   17.625  398.637   30.451  240.147   5.4718  243.148   9.3371 -3.000778 10.82228     ? 
1 1 1    7   23    7 o  231.735   5.4492  364.145   14.672  ?   366.845   16.981  356.189   29.148  233.663   5.4180  229.808   9.4562 3.855347 10.89841     ? 
1 1 1    7   23    8 o  443.174   5.6182  1315.95   32.316  ?   1296.69   40.702  1348.79   53.153  439.030   6.9118  447.319   8.8590 -8.288269 11.23638     ? 
1 1 1    7   23    9 o  254.869   5.1592  437.213   17.436  ?   437.324   22.995  437.063   26.746  254.976   6.7236  254.763   7.8271 0.2127228 10.31844     ? 
1 1 1    7   23   10 o  321.041   5.1545  698.366   21.418  ?   711.939   27.102  675.788   34.955  325.384   6.2098  316.698   8.2289 8.686493 10.30902     ? 
1 1 1    7   23   11 o  127.390   5.0421  108.757   8.5706  ?   113.707   12.903  104.848   11.465  129.955   7.4025  124.825   6.8479 5.129341 10.08419     ? 
1 1 1    7   23   12 o  237.318   4.7117  378.980   14.998  ?   381.489   21.247  376.489   21.174  238.102   6.6528  236.534   6.6739 1.567795 9.423391     ? 
1 1 1    7   23   13 o  316.162   5.3657  671.609   22.497  ?   686.342   34.677  660.901   29.563  319.043   8.1035  313.282   7.0355 5.760864 10.73147     ? 
1 1 1    7   23   14 o  324.444   5.7490  710.087   25.014  ?   715.098   35.751  705.281   35.011  325.551   8.1873  323.336   8.0729 2.215088 11.49795     ? 
1 1 1    7   23   15 o  465.508   6.0109  1465.99   37.177  ?   1483.70   49.473  1443.03   56.347  468.972   7.8650  462.044   9.0920 6.928284 12.02178     ? 
1 1 1    7   23   16 o  180.796   5.8663  224.164   13.359  ?   231.262   16.444  210.385   22.912  185.295   6.6163  176.298   9.6892 8.997269 11.73269     ? 
1 1 1    7   23   17 o  138.458   5.5403  129.822   10.252  ?   140.520   14.371  118.736   14.629  144.331   7.4236  132.585   8.2261 11.74615 11.08056     ? 
1 1 1    7   23   18 o  282.467   5.8400  533.432   21.026  ?   558.294   36.199  520.773   25.831  287.050   9.4019  277.884   6.9302 9.165405 11.68009     ? 
1 1 1    7   23   19 o  182.423   6.0145  227.238   14.389  ?   235.960   18.708  214.604   22.516  186.935   7.4611  177.912   9.4354 9.022736 12.02895     ? 
1 1 1    7   23   20 o  166.529   5.8321  187.769   12.254  ?   188.078   14.989  187.146   21.281  166.983   6.6922  166.076   9.5536 0.9078064 11.66429     ? 
1 1 1    7   23   21 o  279.232   5.2823  528.277   19.577  ?   535.992   25.991  518.159   29.764  281.761   6.8772  276.703   8.0196 5.058319 10.56455     ? 
1 1 1    7   23   22 o  200.219   5.9949  270.366   15.871  ?   280.460   24.802  263.367   20.653  203.198   9.1001  197.239   7.8067 5.959351 11.98987     ? 
1 1 1    7   23   23 o  310.458   5.3620  652.182   22.117  ?   655.401   33.703  649.748   29.311  310.931   8.0812  309.985   7.0497 0.9462585 10.72402     ? 
1 1 1    7   23   24 o  393.138   6.8267  1052.46   35.213  ?   1064.31   56.042  1044.73   45.264  394.277   10.597  391.999   8.6089 2.278473 13.65332     ? 
1 1 1    7   23   25 f  179.913   6.0660  229.324   13.551  ?   194.780   23.141  247.352   16.718  168.613   10.232  191.213   6.5183 -22.60023 12.13209     ? 
1 1 1    7   23   26 o  178.247   5.1748  216.678   12.232  ?   207.801   18.533  223.529   16.282  174.822   7.9035  181.671   6.6820 -6.848831 10.34962     ? 
1 1 1    7   23   27 o   77.718   6.0236   41.792   6.1598  ?    37.824   9.4001   44.778   8.1547   74.286   9.4342   81.150   7.4920 -6.864143 12.04713     ? 
1 1 1    7   23   28 o   88.570   5.5998   53.862   6.5867  ?    45.667   9.3732   61.857   9.2580   81.747   8.5485   95.392   7.2357 -13.64487 11.19962     ? 
1 1 1    7   23   29 o  115.196   5.4992   89.612   8.3753  ?    95.677   13.165   85.488   10.855  118.305   8.2964  112.086   7.2204 6.218643 10.99845     ? 
1 1 1    7   23   30 o   30.977   8.0789   5.4758   4.4396  ?    4.0006   6.8765   6.5302   5.8136   29.958   11.746   31.997   11.095 -2.038311 16.15790     ? 
1 1 1    7   23   31 o   53.105   7.8594   19.199   5.5221  ?    13.061   7.2026   27.951   8.6010   42.609   12.059   63.601   10.082 -20.99198 15.71875     ? 
1 1 1    7   23   32 o   86.215   5.9232   50.583   6.8044  ?    46.996   9.0147   55.332   10.373   82.760   8.1210   89.671   8.6248 -6.910439 11.84637     ? 
1 1 1    7   23   33 o  122.629   5.3884  103.398   8.8189  ?   104.288   11.927  102.324   13.098  123.365   7.2082  121.893   8.0114 1.472275 10.77687     ? 
1 1 1    7   23   34 o  118.891   6.2546   96.594   9.5235  ?    93.180   11.746  103.144   16.270  116.423   7.5219  121.359   9.9950 -4.936150 12.50914     ? 
1 1 1    7   23   35 o   60.384   7.5053   25.833   5.8524  ?    24.234   7.5555   28.232   9.2533   58.765   9.5857   62.004   11.551 -3.239590 15.01059     ? 
1 1 1    7   23   36 o  161.016   5.3363  179.734   11.438  ?   179.360   17.237  180.029   15.290  160.540   8.0047  161.492   7.0590 -0.9524536 10.67265     ? 
1 1 1    7   23   37 o   20.919   6.1944  -1.6353   3.4013  ?   -8.2375   5.0443   3.8690   4.6058   15.696   7.6217   26.142   9.7670 -10.44603 12.38887     ? 
1 1 1    7   23   38 o   27.490   7.6950   3.2137   4.2989  ?    0.9483   6.1193   5.4213   6.0406   24.910   10.561   30.070   11.195 -5.159979 15.39008     ? 
1 1 1    7   23   39 o   32.175   8.1697   6.4761   4.7930  ?    10.267   6.4255   1.7209   7.1965   37.128   11.615   27.222   11.492 9.905560 16.33932     ? 
1 1 1    7   23   40 o   35.803   9.2163   7.2096   6.8868  ?    15.299   8.5077  -8.1651   11.729   44.289   13.274   27.316   12.789 16.97270 18.43268     ? 
1 1 1    7   23   41 o   62.889   7.7058   29.942   6.2231  ?    28.685   9.6239   30.845   8.1582   60.543   12.271   65.236   9.3236 -4.692326 15.41155     ? 
1 1 1    7   23   42 o   30.918   9.5267   2.8284   5.8372  ?    4.2652   14.275   2.5399   6.3965   35.522   15.591   26.314   10.952 9.208792 19.05332     ? 
1 1 1    7   23   43 o   28.060   8.4800   1.3889   5.8493  ?   -3.2321   8.0175   6.6475   8.5528   23.772   10.936   32.347   12.964 -8.575684 16.96007     ? 
1 1 1    7   23   44 o   55.353   11.503   25.543   8.3784  ?    20.240   9.8259   39.671   16.037   47.839   14.249   62.866   18.063 -15.02715 23.00623     ? 
1 1 1    7   23   45 o   38.428   9.1405   13.138   5.5573  ?    12.921   7.5302   13.396   8.2354   38.265   12.632   38.590   13.215 -0.3248711 18.28104     ? 
1 1 1    7   24    0 o  164.657   7.9245  179.503   16.809  ?   208.104   28.051  163.480   20.996  174.464   12.122  154.850   10.211 -0.000000 0.000000     ? 
1 1 1    7   24    1 o  142.411   5.4341  136.279   10.362  ?   125.627   14.319  147.993   15.016  136.571   7.8166  148.252   7.5512 -11.68069 10.86829     ? 
1 1 1    7   24    2 f  175.167   4.9500  204.917   11.552  ?   193.752   15.316  219.648   17.594  169.698   6.7289  180.636   7.2616 -10.93729 9.899941     ? 
1 1 1    7   24    3 o  158.644   5.6809  165.598   11.281  ?   158.932   13.562  180.571   20.326  153.703   6.5781  163.584   9.2637 -9.880524 11.36172     ? 
1 1 1    7   24    4 o  164.726   5.7874  188.391   11.252  ?   195.013   13.231  171.083   21.391  170.315   5.7919  159.136   10.022 11.17888 11.57486     ? 
1 1 1    7   24    5 o   75.575   6.1183   37.398   5.9538  ?    34.773   7.3365   42.461   10.190   71.851   7.6125   79.298   9.5803 -7.446594 12.23651     ? 
1 1 1    7   24    6 o   53.732   6.7219   18.312   4.2997  ?    16.386   5.0178   23.634   8.3404   49.320   7.5852   58.143   11.100 -8.822525 13.44375     ? 
1 1 1    7   24    7 o  448.337   6.3688  1368.06   33.151  ?   1379.59   38.368  1334.13   65.849  452.829   6.3170  443.846   11.061 8.982666 12.73767     ? 
1 1 1    7   24    8 o   48.198   7.4036   15.875   4.2323  ?    15.737   4.9142   16.271   8.3281   48.323   7.5818   48.073   12.719 0.2492943 14.80715     ? 
1 1 1    7   24    9 o   57.635   6.3393   20.677   4.5527  ?    14.062   5.6019   33.546   7.8132   44.761   9.6173   70.508   8.2616 -25.74758 12.67862     ? 
1 1 1    7   24   10 o   89.840   5.5180   53.562   6.5698  ?    49.128   8.5310   60.025   10.299   85.366   7.4505   94.313   8.1415 -8.946243 11.03606     ? 
1 1 1    7   24   11 o  145.124   5.2014  143.412   9.9380  ?   150.442   13.063  133.752   15.313  149.470   6.5156  140.778   8.1095 8.691910 10.40276     ? 
1 1 1    7   24   12 o  455.333   6.3824  1401.49   38.975  ?   1415.39   55.599  1388.06   54.653  457.538   9.0597  453.127   8.9922 4.411163 12.76472     ? 
1 1 1    7   24   13 o  234.573   5.4764  370.838   17.219  ?   388.832   24.846  354.210   23.884  240.046   7.7169  229.100   7.7726 10.94600 10.95281     ? 
1 1 1    7   24   14 o  340.672   5.0467  782.754   23.058  ?   767.015   32.507  798.692   32.712  337.212   7.1870  344.133   7.0868 -6.920135 10.09337     ? 
1 1 1    7   24   15 f  133.660   5.2000  120.997   9.1851  ?   123.104   12.062  118.089   14.170  135.127   6.6552  132.192   7.9918 2.934875 10.40005     ? 
1 1 1    7   24   16 o   31.743   7.9971   5.7338   4.2207  ?    4.8455   5.4271   7.0934   6.7142   29.378   10.666   34.108   11.918 -4.729607 15.99416     ? 
1 1 1    7   24   17 o   76.865   6.2408   39.966   6.2035  ?    40.233   10.244   39.812   7.7954   76.966   9.9233   76.764   7.5710 0.2022400 12.48165     ? 
1 1 1    7   24   18 o  210.206   5.0913  298.404   14.229  ?   297.877   18.907  299.092   21.608  210.092   6.7094  210.320   7.6596 -0.2285156 10.18258     ? 
1 1 1    7   24   19 o   59.164   8.0071   25.723   5.9334  ?    29.552   7.5546   19.557   9.5856   66.018   8.5315   52.309   13.552 13.70884 16.01424     ? 
1 1 1    7   24   20 o   43.535   7.0051   11.920   4.2150  ?    6.1303   5.3700   21.210   6.8025   31.204   10.671   55.866   9.0781 -24.66265 14.01026     ? 
1 1 1    7   24   21 o   83.856   5.2271   47.627   5.8694  ?    51.203   8.3560   44.144   8.2461   86.989   7.1616   80.723   7.6160 6.265991 10.45427     ? 
1 1 1    7   24   22 o  137.992   5.7487  126.871   10.175  ?   137.774   17.414  121.218   12.539  142.178   9.1314  133.807   6.9863 8.371292 11.49743     ? 
1 1 1    7   24   23 o  255.545   5.2589  440.442   17.824  ?   460.149   27.583  426.314   23.354  260.234   7.9024  250.856   6.9408 9.377655 10.51774     ? 
1 1 1    7   24   24 o  117.978   4.9682   94.366   7.8601  ?    95.442   11.258   93.343   10.979  118.625   7.0754  117.331   6.9765 1.293541 9.936405     ? 
1 1 1    7   24   25 o  275.095   5.6509  516.007   20.836  ?   498.407   29.649  533.180   29.287  270.356   8.1761  279.834   7.8027 -9.478241 11.30182     ? 
1 1 1    7   24   26 o  236.291   4.8881  379.287   15.483  ?   366.411   21.967  392.000   21.827  232.245   7.0518  240.338   6.7710 -8.092331 9.776242     ? 
1 1 1    7   24   27 o   22.125   6.7102  -0.1863   3.5629  ?    0.5470   5.2343  -0.8194   4.8634   23.259   9.8087   20.991   9.1594 2.267517 13.42033     ? 
1 1 1    7   24   28 o   53.892   8.1560   21.149   5.6221  ?    20.013   8.9039   21.902   7.2502   52.309   12.796   55.474   10.117 -3.165115 16.31203     ? 
1 1 1    7   24   29 o  171.764   5.7358  201.742   13.213  ?   205.430   18.703  198.068   18.669  173.359   8.0434  170.169   8.1794 3.189270 11.47163     ? 
1 1 1    7   24   30 o   53.890   8.3739   20.974   6.1133  ?    13.176   8.5468   29.143   8.7478   42.957   13.389   64.823   10.061 -21.86597 16.74781     ? 
1 1 1    7   24   31 o   28.901   7.8149   1.9066   4.5269  ?   -2.8311   5.8255   9.1290   7.1926   21.176   9.5785   36.626   12.351 -15.44970 15.62987     ? 
1 1 1    7   24   32 o   51.559   8.4624   20.062   5.7213  ?    22.514   7.5103   16.670   8.8314   55.830   10.412   47.287   13.343 8.543453 16.92487     ? 
1 1 1    7   24   33 o  176.389   5.2458  213.277   12.359  ?   205.757   16.619  222.582   18.486  173.077   7.1588  179.701   7.6697 -6.624298 10.49155     ? 
1 1 1    7   24   34 o   59.956   7.8186   28.375   5.8759  ?    15.743   8.8411   38.369   7.8639   45.566   13.503   74.346   7.8860 -28.78030 15.63729     ? 
1 1 1    7   24   35 o   96.899   5.8454   65.688   7.5261  ?    64.376   11.372   66.710   10.039   95.756   8.8542   98.041   7.6342 -2.284851 11.69089     ? 
1 1 1    7   24   36 o  104.369   5.7959   75.775   8.0438  ?    76.969   12.233   74.865   10.677  104.844   8.6989  103.894   7.6615 0.9492798 11.59178     ? 
1 1 1    7   24   37 f   75.436   6.6071   40.369   6.6453  ?    41.544   10.008   39.443   8.8873   76.202   9.7916   74.670   8.8736 1.532425 13.21426     ? 
1 1 1    7   24   38 o   16.942   5.8192  -6.3601   3.3637  ?   -7.4473   6.9141  -6.0230   3.8500   20.003   9.5017   13.881   6.7208 6.122087 11.63838     ? 
1 1 1    7   24   39 o   43.105   9.0888   14.423   5.6336  ?    14.881   8.3739   14.044   7.6144   43.629   13.190   42.581   12.508 1.048401 18.17751     ? 
1 1 1    7   24   40 o   27.896   7.3662   3.3254   4.3185  ?   -3.8414   6.4141   9.2678   5.8406   20.957   9.6907   34.836   11.096 -13.87930 14.73232     ? 
1 1 1    7   24   41 o   44.844   9.9061   15.787   6.1011  ?    20.023   11.651   14.186   7.1615   47.672   15.711   42.017   12.070 5.655125 19.81212     ? 
1 1 1    7   24   42 o   45.395   9.2909   13.004   6.1834  ?    32.611   11.474   4.9797   7.3405   61.274   14.233   29.517   11.946 31.75647 18.58183     ? 
1 1 1    7   24   43 o   41.435   9.3247   14.402   5.7438  ?    12.761   7.4050   16.880   9.1004   39.053   12.500   43.816   13.840 -4.763203 18.64943     ? 
1 1 1    7   24   44 o   30.035   8.5073   6.3204   5.2937  ?    8.2213   7.0923   3.9292   7.9545   31.989   12.085   28.081   11.977 3.907784 17.01468     ? 
1 1 1    7   25    0 o   70.768   11.245   38.335   9.2206  ?    40.018   14.208   37.111   12.119   71.557   17.059   69.980   14.656 -0.000000 0.000000     ? 
1 1 1    7   25    1 o  315.034   5.3634  671.003   22.391  ?   657.664   34.247  680.964   29.593  312.152   8.1795  317.917   6.9397 -5.765442 10.72681     ? 
1 1 1    7   25    2 o  173.063   6.5889  213.715   14.402  ?   160.587   22.759  249.194   18.599  153.845   11.029  192.282   7.2114 -38.43733 13.17774     ? 
1 1 1    7   25    3 o  148.015   5.7456  144.988   10.762  ?   139.503   13.079  156.488   18.937  143.908   6.7757  152.122   9.2811 -8.214767 11.49121     ? 
1 1 1    7   25    4 o  150.420   5.1025  154.840   10.059  ?   165.385   13.183  140.146   15.562  156.736   6.2707  144.103   8.0511 12.63255 10.20496     ? 
1 1 1    7   25    5 o  307.171   5.1274  642.233   20.378  ?   660.681   25.843  611.904   33.136  313.283   6.1501  301.060   8.2060 12.22394 10.25485     ? 
1 1 1    7   25    6 o  144.499   5.5246  140.596   9.7816  ?   140.166   11.658  141.619   17.977  144.306   6.0233  144.693   9.2631 -0.3869171 11.04924     ? 
1 1 1    7   25    7 o  149.484   5.3098  148.546   9.3470  ?   146.219   10.833  155.325   18.492  147.429   5.4781  151.539   9.0976 -4.109940 10.61961     ? 
1 1 1    7   25    8 o   27.102   7.3718   3.4557   3.4871  ?    3.8868   4.0613   2.2461   6.8024   25.923   9.2499   28.282   11.481 -2.358637 14.74355     ? 
1 1 1    7   25    9 o  279.519   5.8997  527.465   20.889  ?   526.193   25.622  529.987   36.071  279.374   6.8377  279.664   9.6161 -0.2905884 11.79931     ? 
1 1 1    7   25   10 o  505.093   7.1015  1735.05   45.417  ?   1742.93   55.797  1719.57   78.183  507.789   8.1923  502.398   11.602 5.390839 14.20301     ? 
1 1 1    7   25   11 o  119.753   5.8491   96.258   8.9957  ?    94.526   11.164   99.463   15.190  118.366   7.0317  121.140   9.3488 -2.773903 11.69810     ? 
1 1 1    7   25   12 o  162.008   5.1248  176.495   10.979  ?   181.143   17.116  173.245   14.311  163.731   7.7935  160.284   6.6568 3.446945 10.24952     ? 
1 1 1    7   25   13 o  192.867   4.6935  250.946   12.138  ?   244.452   17.203  257.383   17.128  190.365   6.7373  195.369   6.5363 -5.003418 9.386916     ? 
1 1 1    7   25   14 o  104.945   5.7055   74.752   7.9993  ?    77.896   10.987   71.206   11.669  107.350   7.6305  102.541   8.4844 4.808723 11.41095     ? 
1 1 1    7   25   15 o   62.294   6.7617   26.249   5.6078  ?    25.408   7.4395   27.355   8.5339   61.186   9.0651   63.402   10.035 -2.215855 13.52330     ? 
1 1 1    7   25   16 o  151.741   5.4813  156.226   11.120  ?   142.347   15.763  169.975   15.689  144.951   8.1078  158.532   7.3784 -13.58127 10.96256     ? 
1 1 1    7   25   17 o  136.615   5.1709  126.356   9.3835  ?   126.973   12.454  125.546   14.271  137.085   6.7733  136.146   7.8151 0.9394836 10.34180     ? 
1 1 1    7   25   18 o  226.176   5.9033  350.344   16.858  ?   356.739   20.727  337.848   28.973  229.730   6.7267  222.623   9.7030 7.107086 11.80660     ? 
1 1 1    7   25   19 f   66.185   6.0405   30.007   5.3054  ?    31.591   7.1265   28.038   7.9461   68.236   7.7864   64.134   9.2371 4.101997 12.08109     ? 
1 1 1    7   25   20 f   47.829   7.2265   15.952   4.4815  ?    19.518   6.8065   13.224   5.9542   52.576   10.018   43.083   10.418 9.493439 14.45303     ? 
1 1 1    7   25   21 o  100.098   5.7451   68.154   7.7094  ?    68.570   11.097   67.766   10.718  100.372   8.2427   99.823   8.0052 0.5489044 11.49020     ? 
1 1 1    7   25   22 o  108.586   5.9211   80.464   8.6169  ?    82.826   12.078   78.015   12.298  110.254   8.1671  106.918   8.5753 3.336075 11.84216     ? 
1 1 1    7   25   23 o  176.302   5.1903  210.234   12.145  ?   203.993   15.956  218.831   18.727  173.360   6.8618  179.245   7.7893 -5.885040 10.38063     ? 
1 1 1    7   25   24 o   49.611   7.9385   17.809   5.0860  ?    18.455   6.5705   16.843   8.0332   50.972   9.9675   48.249   12.358 2.723125 15.87701     ? 
1 1 1    7   25   25 o  136.717   4.8670  127.131   8.8994  ?   139.826   12.717  114.946   12.459  143.481   6.6077  129.952   7.1477 13.52914 9.733991     ? 
1 1 1    7   25   26 o   62.343   6.3958   26.701   5.3443  ?    25.931   7.3890   27.546   7.7391   61.414   8.9701   63.272   9.1192 -1.858158 12.79152     ? 
1 1 1    7   25   27 o  101.823   5.5319   71.358   7.4528  ?    66.928   11.301   74.767   9.9142   98.833   8.5250  104.812   7.0521 -5.978981 11.06381     ? 
1 1 1    7   25   28 o   99.767   6.6538   69.796   8.1804  ?    65.958   14.586   71.558   9.8806   97.131   11.196  102.402   7.1936 -5.271141 13.30750     ? 
1 1 1    7   25   29 f   57.195   7.8464   25.692   5.6417  ?    15.006   8.8989   32.873   7.2952   45.228   13.580   69.162   7.8640 -23.93333 15.69280     ? 
1 1 1    7   25   30 o   58.199   8.0459   24.669   5.9842  ?    24.490   7.8378   24.919   9.2664   58.291   10.406   58.107   12.274 0.1844673 16.09179     ? 
1 1 1    7   25   31 o   24.307   7.8748  -3.3151   5.3024  ?   -0.6139   6.0268 -12.5682   11.155   23.444   10.214   25.170   11.988 -1.725943 15.74950     ? 
1 1 1    7   25   32 o  145.509   5.1238  146.412   9.9720  ?   135.822   14.225  156.644   13.983  140.139   7.5679  150.879   6.9095 -10.74001 10.24765     ? 
1 1 1    7   25   33 o  156.845   6.3761  173.561   13.067  ?   170.213   20.821  175.737   16.784  154.728   10.032  158.961   7.8719 -4.232864 12.75214     ? 
1 1 1    7   25   34 o  118.679   6.4459   98.864   9.6753  ?    99.287   16.685   98.650   11.876  117.953   10.546  119.406   7.4152 -1.453262 12.89188     ? 
1 1 1    7   25   35 f  115.180   5.4133   92.323   8.3536  ?    92.996   12.121   91.714   11.529  115.486   7.8249  114.875   7.4825 0.6110687 10.82666     ? 
1 1 1    7   25   36 f   83.867   6.0904   49.580   6.8384  ?    52.476   10.053   47.087   9.3296   86.092   8.7055   81.643   8.5197 4.449348 12.18073     ? 
1 1 1    7   25   37 o   84.301   9.1453   54.893   9.8266  ?    60.019   13.077   48.243   14.894   90.740   10.744   77.862   14.802 12.87801 18.29050     ? 
1 1 1    7   25   38 o   63.918   7.6648   29.900   6.2652  ?    21.220   8.2791   41.532   9.5842   52.096   12.083   75.739   9.4343 -23.64361 15.32966     ? 
1 1 1    7   25   39 o   36.658   8.4678   10.499   4.9012  ?    7.7804   7.2570   12.779   6.6459   33.180   12.287   40.136   11.656 -6.956505 16.93558     ? 
1 1 1    7   25   40 f   20.898   6.8032  -3.6205   4.2617  ?   -0.5853   6.8996  -5.4928   5.4190   24.030   10.680   17.765   8.4311 6.265123 13.60649     ? 
1 1 1    7   25   41 o   31.757   9.1463   6.0650   5.6810  ?    6.1258   10.900   6.0423   6.6566   33.393   14.123   30.122   11.626 3.271816 18.29253     ? 
1 1 1    7   25   42 o   23.660   7.3964   0.0570   4.6728  ?   -2.2010   7.0103   1.8625   6.2685   22.540   10.316   24.780   10.602 -2.240421 14.79288     ? 
1 1 1    7   26    0 f  108.978   9.3072   86.481   12.291  ?    95.430   15.871   73.072   19.428  117.611   10.239  100.346   15.545 0.000000 0.000000     ? 
1 1 1    7   26    1 o  305.303   5.2996  627.482   21.486  ?   616.199   28.338  642.740   32.955  302.220   6.9907  308.387   7.9671 -6.166992 10.59928     ? 
1 1 1    7   26    2 o   87.567   6.1360   51.884   7.2051  ?    53.511   10.274   50.310   10.107   88.923   8.6142   86.211   8.7405 2.712082 12.27197     ? 
1 1 1    7   26    3 o  280.666   5.5894  532.639   21.030  ?   517.591   29.929  547.314   29.556  276.704   8.0641  284.627   7.7419 -7.922516 11.17885     ? 
1 1 1    7   26    4 o  243.075   5.2099  402.298   16.753  ?   422.680   22.285  375.808   25.406  250.368   6.6360  235.782   8.0335 14.58658 10.41984     ? 
1 1 1    7   26    5 o  141.348   5.1691  135.063   9.7182  ?   136.325   12.969  133.448   14.676  142.165   6.8013  140.532   7.7859 1.633026 10.33817     ? 
1 1 1    7   26    6 o  211.053   6.0412  301.444   16.804  ?   301.694   26.328  301.272   21.829  210.948   9.3051  211.159   7.7073 -0.2113495 12.08250     ? 
1 1 1    7   26    7 o  212.659   6.0109  304.697   16.837  ?   298.777   21.747  313.557   26.604  210.266   7.7108  215.052   9.2231 -4.786331 12.02174     ? 
1 1 1    7   26    8 o  261.310   6.1875  460.888   21.338  ?   453.282   27.696  471.997   33.471  258.889   7.9757  263.730   9.4620 -4.841400 12.37502     ? 
1 1 1    7   26    9 o  264.647   6.2937  479.157   21.903  ?   499.134   28.663  451.120   33.957  271.651   7.8667  257.643   9.8263 14.00757 12.58731     ? 
1 1 1    7   26   10 o   80.941   6.3598   44.460   6.8655  ?    50.874   9.8739   38.457   9.5526   86.644   8.4962   75.237   9.4659 11.40641 12.71962     ? 
1 1 1    7   26   11 o  112.067   5.8542   85.309   8.7774  ?    80.633   12.625   89.684   12.212  109.037   8.6321  115.097   7.9105 -6.059486 11.70850     ? 
1 1 1    7   26   12 o  107.121   5.4631   79.465   7.5808  ?    85.862   9.7900   69.886   11.980  112.778   6.4719  101.464   8.8032 11.31443 10.92616     ? 
1 1 1    7   26   13 o  189.465   7.9580  257.170   17.145  ?   268.756   19.873  223.436   33.909  199.287   7.4347  179.643   14.073 19.64380 15.91592     ? 
1 1 1    7   26   14 o  263.317   6.2247  468.150   21.492  ?   457.041   27.485  485.633   34.479  259.664   7.8914  266.971   9.6288 -7.306763 12.44940     ? 
1 1 1    7   26   15 o  135.393   6.2500  124.750   11.055  ?   124.845   14.129  124.601   17.753  135.680   7.7635  135.105   9.7969 0.5753326 12.50002     ? 
1 1 1    7   26   16 o   53.433   8.3995   21.959   5.9185  ?    27.531   7.4746   12.593   9.6906   63.586   8.7639   43.280   14.332 20.30558 16.79899     ? 
1 1 1    7   26   17 o  152.273   5.8324  157.434   11.226  ?   156.848   13.742  158.612   19.466  152.206   6.7313  152.340   9.5266 -0.1337585 11.66473     ? 
1 1 1    7   26   18 o  179.016   5.5356  217.773   13.288  ?   225.641   18.946  210.158   18.641  182.221   7.7517  175.812   7.9047 6.409103 11.07126     ? 
1 1 1    7   26   19 o  299.859   5.3611  611.737   21.310  ?   608.371   32.670  614.231   28.115  298.824   8.1509  300.894   6.9662 -2.070496 10.72219     ? 
1 1 1    7   26   20 o  123.713   5.5556  104.267   9.2125  ?   104.008   13.263  104.509   12.806  123.527   8.0048  123.897   7.7060 -0.3699493 11.11124     ? 
1 1 1    7   26   21 o  121.956   4.8735  101.003   7.9644  ?   106.655   11.319   95.460   11.209  125.370   6.7310  118.541   7.0496 6.829117 9.746911     ? 
1 1 1    7   26   22 o   73.893   5.7995   37.173   5.7286  ?    35.836   7.7358   38.796   8.5244   72.467   7.9587   75.320   8.4378 -2.852859 11.59904     ? 
1 1 1    7   26   23 o  102.469   5.1041   71.565   7.0141  ?    70.637   9.9596   72.478   9.8798  101.792   7.2946  103.145   7.1412 -1.352814 10.20825     ? 
1 1 1    7   26   24 o   53.690   6.6809   20.169   4.6898  ?    22.620   6.7158   17.837   6.5520   57.417   8.7204   49.963   10.124 7.453800 13.36175     ? 
1 1 1    7   26   25 o  177.757   5.1898  215.590   12.237  ?   213.917   18.702  216.842   16.181  176.934   7.8804  178.579   6.7553 -1.644775 10.37953     ? 
1 1 1    7   26   26 o  200.518   4.8473  274.051   13.029  ?   287.454   18.598  261.133   18.259  205.380   6.7512  195.655   6.9575 9.725311 9.694636     ? 
1 1 1    7   26   27 o  195.993   6.0630  270.733   14.902  ?   249.206   25.546  281.837   18.347  188.868   10.084  203.119   6.7343 -14.25067 12.12603     ? 
1 1 1    7   26   28 o   50.008   7.8933   18.986   5.2177  ?    13.360   8.2498   22.737   6.7361   42.755   13.126   57.261   8.7705 -14.50597 15.78660     ? 
1 1 1    7   26   29 o   61.555   7.7077   29.545   5.8579  ?    17.052   8.8803   39.169   7.7942   47.716   13.350   75.394   7.7075 -27.67761 15.41548     ? 
1 1 1    7   26   30 o   70.405   7.3253   34.617   6.6478  ?    33.181   8.2611   37.257   11.198   68.859   8.9444   71.950   11.603 -3.091148 14.65064     ? 
1 1 1    7   26   31 o   27.985   7.0726  -0.4913   4.5050  ?  -11.8060   6.2942   11.393   6.4507   16.765   8.2207   39.205   11.511 -22.43998 14.14525     ? 
1 1 1    7   26   32 o   36.657   8.4769   9.6468   4.7837  ?    8.9771   7.3578   10.137   6.2959   36.054   12.484   37.260   11.471 -1.206207 16.95379     ? 
1 1 1    7   26   33 o   20.307   6.5172  -4.1405   3.8902  ?    0.5650   6.0617  -7.4358   5.0727   24.436   10.440   16.178   7.8042 8.257616 13.03431     ? 
1 1 1    7   26   34 o   65.321   7.3699   32.687   5.9503  ?    21.383   8.7029   42.611   8.1540   52.635   12.511   78.008   7.7930 -25.37273 14.73974     ? 
1 1 1    7   26   35 o   50.879   8.3768   20.289   5.6551  ?    15.651   8.4462   24.057   7.6134   44.797   13.177   56.962   10.346 -12.16488 16.75351     ? 
1 1 1    7   26   36 o   26.488   7.7192   2.2787   4.5181  ?   -0.2100   6.7291   4.3217   6.0968   24.598   10.752   28.379   11.078 -3.781424 15.43847     ? 
1 1 1    7   26   37 o   63.112   7.5795   29.761   6.2396  ?    25.926   8.2630   34.850   9.5178   57.913   11.040   68.312   10.388 -10.39919 15.15898     ? 
1 1 1    7   26   38 o   29.400   7.8173   4.8854   4.5425  ?   -0.1334   6.6937   9.1698   6.1846   24.198   10.647   34.602   11.449 -10.40314 15.63463     ? 
1 1 1    7   26   39 o   62.051   8.0099   30.533   6.3558  ?    29.717   10.015   31.083   8.2239   59.720   12.882   64.383   9.5232 -4.662186 16.01972     ? 
1 1 1    7   26   40 o   40.694   8.0279   13.011   5.4313  ?    2.5215   7.7728   23.019   7.5926   27.556   11.799   53.831   10.890 -26.27472 16.05576     ? 
1 1 1    7   26   41 o   33.648   9.2609   8.7194   5.7205  ?    11.827   9.9750   7.1966   6.9829   36.470   14.189   30.826   11.905 5.643551 18.52171     ? 
1 1 1    7   27    0 o  185.637   13.003  237.420   32.013  ?   237.420   32.013   0.0000   0.0000  185.637   13.003  185.637   13.003 -0.000000 0.000000     ? 
1 1 1    7   27    1 o  133.425   6.1699  121.601   10.750  ?   117.044   17.114  124.571   13.817  131.159   9.7283  135.691   7.5915 -4.531769 12.33975     ? 
1 1 1    7   27    2 o   89.451   7.3825   50.236   8.2382  ?    66.709   15.440   43.680   9.7406   98.703   11.662   80.198   9.0552 18.50539 14.76501     ? 
1 1 1    7   27    3 o  192.379   5.0896  252.100   12.962  ?   237.045   19.647  263.703   17.248  187.114   7.8283  197.644   6.5064 -10.53012 10.17922     ? 
1 1 1    7   27    4 f  122.664   5.1912  100.429   8.4375  ?    93.751   10.967  110.113   13.207  117.788   6.9418  127.539   7.7205 -9.751411 10.38241     ? 
1 1 1    7   27    5 f  248.377   5.8718  418.689   18.362  ?   419.491   22.417  417.053   32.009  249.209   6.7065  247.546   9.6404 1.662598 11.74369     ? 
1 1 1    7   27    6 o  333.505   5.9492  749.461   24.027  ?   742.843   28.374  766.237   45.175  331.724   6.3769  335.287   10.045 -3.562836 11.89836     ? 
1 1 1    7   27    7 o  159.029   7.4436  178.450   11.865  ?   181.573   13.080  163.942   28.192  164.064   5.9440  153.995   13.649 10.06865 14.88712     ? 
1 1 1    7   27    8 f  137.561   7.1263  124.652   10.265  ?   122.055   11.342  136.407   24.132  134.454   6.2894  140.669   12.790 -6.215927 14.25261     ? 
1 1 1    7   27    9 o   89.117   8.6404   60.514   7.2306  ?    63.286   7.9880   47.944   17.013   96.817   6.1512   81.416   16.149 15.40076 17.28083     ? 
1 1 1    7   27   10 o  322.574   6.2218  716.142   25.157  ?   731.976   30.760  684.155   43.720  328.878   6.9731  316.270   10.306 12.60825 12.44354     ? 
1 1 1    7   27   11 o   81.332   7.3779   45.204   8.0234  ?    44.027   10.867   46.615   11.896   80.225   10.099   82.439   10.758 -2.214462 14.75588     ? 
1 1 1    7   27   12 o  149.279   5.8462  150.218   11.012  ?   147.680   13.413  155.467   19.289  147.701   6.7705  150.857   9.5327 -3.155960 11.69244     ? 
1 1 1    7   27   13 o   41.198   7.8190   10.795   4.5952  ?    5.6257   5.8855   18.868   7.3546   30.939   11.125   51.456   10.990 -20.51747 15.63796     ? 
1 1 1    7   27   14 o  140.073   5.9214  137.365   10.446  ?   121.948   17.604  145.744   12.978  133.431   9.8364  146.715   6.5951 -13.28419 11.84276     ? 
1 1 1    7   27   15 o   67.329   6.5579   30.802   5.8499  ?    32.329   9.0957   29.724   7.6394   68.654   9.8775   66.004   8.6291 2.649719 13.11584     ? 
1 1 1    7   27   16 o  349.455   5.5410  830.370   25.684  ?   839.349   39.443  823.761   33.841  350.711   8.3849  348.199   7.2459 2.511200 11.08197     ? 
1 1 1    7   27   17 o  178.275   5.5224  216.574   13.200  ?   210.791   18.721  222.292   18.615  175.862   7.9367  180.687   7.6810 -4.825790 11.04486     ? 
1 1 1    7   27   18 f  143.942   5.4995  141.620   10.581  ?   132.536   15.256  150.041   14.689  139.366   8.1613  148.519   7.3736 -9.152405 10.99893     ? 
1 1 1    7   27   19 o   83.522   5.4244   47.581   6.0594  ?    52.235   8.6447   43.086   8.4959   87.594   7.3579   79.451   7.9724 8.143097 10.84882     ? 
1 1 1    7   27   20 o   78.329   6.2466   43.410   6.2879  ?    36.888   9.9886   47.692   8.0927   73.000   10.201   83.659   7.2120 -10.65877 12.49319     ? 
1 1 1    7   27   21 o  162.234   5.2297  179.196   11.235  ?   181.301   17.362  177.680   14.737  162.844   7.9489  161.624   6.7980 1.219788 10.45936     ? 
1 1 1    7   27   22 f   85.672   5.9446   50.494   6.6735  ?    49.118   10.549   51.412   8.6172   84.494   9.3077   86.849   7.3974 -2.354622 11.88927     ? 
1 1 1    7   27   23 o  172.089   5.1167  202.038   11.731  ?   201.918   15.709  202.188   17.638  172.202   6.8011  171.975   7.6465 0.2273865 10.23347     ? 
1 1 1    7   27   24 o  126.022   4.9765  108.543   8.4104  ?   106.559   11.916  110.511   11.872  124.849   7.1158  127.196   6.9589 -2.346992 9.952930     ? 
1 1 1    7   27   25 o   61.616   6.1616   26.286   5.0906  ?    25.347   7.1362   27.259   7.2638   60.477   8.7974   62.755   8.6295 -2.277908 12.32325     ? 
1 1 1    7   27   26 o   36.088   7.8783   8.7913   4.3339  ?    12.965   6.4569   5.3694   5.8466   42.063   11.233   30.114   11.049 11.94921 15.75651     ? 
1 1 1    7   27   27 o   45.628   8.1048   15.318   5.0498  ?    11.125   7.0278   19.794   7.2609   39.194   12.129   52.061   10.754 -12.86700 16.20965     ? 
1 1 1    7   27   28 o  107.097   6.8364   80.987   9.4789  ?    80.606   15.512   81.214   11.975  106.183   10.891  108.010   8.2657 -1.826965 13.67279     ? 
1 1 1    7   27   29 o   97.966   5.6867   66.324   7.4085  ?    55.274   10.049   79.480   10.965   88.918   8.4260  107.013   7.6391 -18.09525 11.37335     ? 
1 1 1    7   27   30 o  102.091   6.7098   68.231   8.6481  ?    58.889   10.340   89.981   15.777   91.855   8.3926  112.327   10.471 -20.47173 13.41965     ? 
1 1 1    7   27   31 o   40.851   8.2182   12.232   5.1931  ?    4.9905   7.4771   18.981   7.2179   31.188   12.242   50.514   10.968 -19.32588 16.43630     ? 
1 1 1    7   27   32 f  141.535   5.2392  140.654   9.8611  ?   122.991   14.158  157.298   13.743  132.417   7.9711  150.653   6.8012 -18.23564 10.47831     ? 
1 1 1    7   27   33 o   66.465   7.6582   34.484   6.2479  ?    21.512   9.2224   45.488   8.4942   52.410   13.143   80.519   7.8650 -28.10872 15.31642     ? 
1 1 1    7   27   34 o   37.898   8.6447   10.906   5.2561  ?    6.0483   8.2487   14.226   6.8199   32.727   12.854   43.069   11.563 -10.34213 17.28944     ? 
1 1 1    7   27   35 o   34.891   7.9795   8.4613   4.7732  ?    14.706   6.7072   2.0530   6.7944   43.294   11.395   26.489   11.173 16.80511 15.95891     ? 
1 1 1    7   27   36 o   86.014   7.4592   56.883   8.0892  ?    60.679   10.158   50.304   13.373   91.824   8.2479   80.205   12.431 11.61846 14.91833     ? 
1 1 1    7   27   37 o   50.277   8.5096   20.914   5.7566  ?    15.904   8.2898   25.580   8.0000   43.432   13.122   57.121   10.838 -13.68914 17.01925     ? 
1 1 1    7   27   38 o  101.055   6.4277   76.449   8.5198  ?    72.279   13.223   79.409   11.141   97.514   10.110  104.596   7.9409 -7.081741 12.85547     ? 
1 1 1    7   27   39 o   29.297   7.2328   2.7269   4.9852  ?  -14.1999   7.9690   13.611   6.3900   18.205   8.9891   40.389   11.333 -22.18388 14.46556     ? 
1 1 1    7   28    0 o  108.818   7.4162   84.059   10.280  ?    72.567   15.547   92.987   13.702  101.343   11.862  116.294   8.9045 0.000000 0.000000     ? 
1 1 1    7   28    1 o   52.974   6.8771   19.580   4.7478  ?    20.260   6.4089   18.753   7.0684   54.545   8.7601   51.404   10.604 3.140911 13.75424     ? 
1 1 1    7   28    2 o  203.036   5.4523  279.875   14.843  ?   273.050   21.071  286.598   20.913  200.539   7.8337  205.532   7.5859 -4.993271 10.90469     ? 
1 1 1    7   28    3 o  206.164   6.0276  288.285   16.380  ?   294.579   25.777  284.022   21.213  207.779   9.2491  204.550   7.7317 3.228683 12.05515     ? 
1 1 1    7   28    4 o   81.708   6.5214   45.488   7.1202  ?    44.762   9.6270   46.364   10.579   81.045   8.8560   82.371   9.5753 -1.326530 13.04280     ? 
1 1 1    7   28    5 o  178.111   6.0782  215.198   14.162  ?   212.272   18.077  219.848   22.787  176.840   7.6210  179.383   9.4709 -2.543686 12.15637     ? 
1 1 1    7   28    6 o  266.984   6.8643  487.626   24.577  ?   490.202   34.493  484.970   35.028  267.756   9.6042  266.212   9.8099 1.543182 13.72865     ? 
1 1 1    7   28    7 o   95.142   6.4290   61.041   8.0271  ?    58.345   10.240   65.336   12.928   92.598   8.2448   97.685   9.8669 -5.086792 12.85810     ? 
1 1 1    7   28    8 o   53.306   7.4434   19.098   4.9668  ?    16.231   6.1412   24.519   8.4451   47.842   9.8967   58.770   11.121 -10.92792 14.88675     ? 
1 1 1    7   28    9 o  161.986   5.7312  178.206   11.847  ?   177.313   14.643  179.898   20.157  161.765   6.7489  162.206   9.2649 -0.4411011 11.46233     ? 
1 1 1    7   28   10 o   69.523   6.6494   32.206   5.9407  ?    30.156   7.3126   36.186   10.188   66.528   8.1949   72.517   10.474 -5.989594 13.29888     ? 
1 1 1    7   28   11 o   50.628   7.4406   17.766   4.8369  ?    14.949   6.2690   21.911   7.6034   45.724   10.450   55.532   10.595 -9.807999 14.88115     ? 
1 1 1    7   28   12 o   48.492   8.8337   16.667   5.7724  ?    20.272   8.7830   13.926   7.6588   52.912   12.563   44.073   12.422 8.839352 17.66735     ? 
1 1 1    7   28   13 f  110.989   7.2320   90.082   9.9874  ?    67.563   16.209  103.865   12.681   98.466   12.273  123.513   7.6543 -25.04731 14.46394     ? 
1 1 1    7   28   14 o  183.830   6.7090  229.320   16.542  ?    0.0000   0.0000  229.320   16.542  ?   ?   183.830   6.7090      ?      ?     ? 
1 1 1    7   28   15 o   78.834   7.1364   41.313   6.9249  ?    46.793   12.941   39.114   8.1972   81.977   11.769   75.691   8.0741 6.285500 14.27273     ? 
1 1 1    7   28   16 o  237.688   5.1979  384.558   16.427  ?   381.243   21.801  388.911   24.986  236.748   6.8653  238.627   7.8064 -1.879333 10.39577     ? 
1 1 1    7   28   17 o  149.958   4.7866  152.965   9.6272  ?   155.135   13.676  150.834   13.555  151.017   6.7515  148.898   6.7871 2.119476 9.573251     ? 
1 1 1    7   28   18 o  127.365   5.2867  109.566   8.9439  ?   118.000   13.824  103.494   11.729  131.435   7.8417  123.296   7.0926 8.139458 10.57342     ? 
1 1 1    7   28   19 o  190.123   4.7612  245.726   12.141  ?   246.757   17.237  244.710   17.105  190.515   6.7454  189.732   6.7213 0.7828827 9.522427     ? 
1 1 1    7   28   20 o   60.561   6.1156   25.247   4.9590  ?    23.737   7.0482   26.728   6.9785   58.713   8.9501   62.409   8.3365 -3.696758 12.23116     ? 
1 1 1    7   28   21 o   71.886   5.5682   35.488   5.3617  ?    33.298   7.5589   37.706   7.6065   69.605   8.0964   74.166   7.6464 -4.560783 11.13634     ? 
1 1 1    7   28   22 o   77.047   5.5367   40.870   5.7178  ?    42.336   8.0539   39.381   8.1188   78.485   7.6506   75.609   8.0056 2.875435 11.07343     ? 
1 1 1    7   28   23 o   73.846   5.6867   37.626   5.6301  ?    38.937   7.9695   36.321   7.9549   75.164   7.9049   72.527   8.1773 2.637016 11.37344     ? 
1 1 1    7   28   24 o   35.081   7.7675   8.7366   4.1019  ?    10.079   5.5842   7.1638   6.0452   37.296   10.640   32.865   11.319 4.430904 15.53501     ? 
1 1 1    7   28   25 o   52.259   7.1789   19.862   4.8501  ?    19.104   6.8559   20.621   6.8623   51.166   10.345   53.351   9.9558 -2.184586 14.35783     ? 
1 1 1    7   28   26 o   43.400   7.3207   13.848   4.5319  ?    20.221   6.3584   7.2682   6.4608   53.708   8.8264   33.091   11.682 20.61715 14.64134     ? 
1 1 1    7   28   27 o   62.301   7.9137   27.802   6.3768  ?    36.987   9.6988   20.808   8.4632   72.130   10.025   52.473   12.248 19.65691 15.82743     ? 
1 1 1    7   28   28 o  106.729   6.8256   80.473   9.4347  ?    80.542   15.448   80.432   11.915  106.041   10.861  107.416   8.2699 -1.374725 13.65117     ? 
1 1 1    7   28   29 o   43.516   8.6973   13.828   5.2411  ?    11.319   6.7335   17.686   8.3483   38.998   11.836   48.033   12.747 -9.034985 17.39462     ? 
1 1 1    7   28   30 o  109.039   9.2933   91.028   11.198  ?    92.495   12.810   86.275   23.063  114.577   8.3353  103.501   16.613 11.07619 18.58657     ? 
1 1 1    7   28   31 o   14.268   4.9676  -9.7568   3.3836  ?  -14.1925   5.4112  -6.9089   4.3358   13.914   6.9577   14.622   7.0922 -0.7076225 9.935261     ? 
1 1 1    7   28   32 o   94.187   5.7582   62.598   7.2706  ?    62.373   10.438   62.809   10.133   93.942   8.2840   94.432   8.0001 -0.4905090 11.51639     ? 
1 1 1    7   28   33 o   97.173   5.6229   67.519   7.2984  ?    62.347   10.482   72.387   10.168   93.230   8.3820  101.116   7.4974 -7.886742 11.24583     ? 
1 1 1    7   28   34 o   47.699   8.2499   18.226   5.3707  ?    12.819   7.6066   23.602   7.5842   39.960   12.656   55.438   10.586 -15.47716 16.49977     ? 
1 1 1    7   28   35 o   64.405   7.7916   31.729   6.5500  ?    27.606   8.7415   37.007   9.8906   59.052   11.450   69.758   10.571 -10.70584 15.58327     ? 
1 1 1    7   28   36 o   27.785   8.0708   3.6632   4.9088  ?    1.2481   7.2592   5.6980   6.6633   25.864   11.239   29.707   11.586 -3.842411 16.14164     ? 
1 1 1    7   28   37 o   65.670   8.3306   35.856   6.9199  ?    29.485   10.614   40.565   9.1259   57.970   13.842   73.371   9.2732 -15.40097 16.66110     ? 
1 1 1    7   28   38 o   92.484   8.2929   72.064   9.7419  ?    67.462   15.948   74.803   12.304   86.754   13.706   98.214   9.3402 -11.46086 16.58572     ? 
1 1 1    7   29    0 o   19.938   8.9027   1.7794   4.5413  ?    2.8233   5.1031  -2.1943   9.9568   19.239   11.405   20.636   13.673 -0.000000 0.000000     ? 
1 1 1    7   29    1 o   87.737   5.7127   52.480   6.7222  ?    53.417   9.5291   51.552   9.4844   88.526   8.0253   86.948   8.1325 1.577660 11.42550     ? 
1 1 1    7   29    2 o  109.232   5.5102   81.278   8.0684  ?    84.624   11.431   77.956   11.390  111.505   7.6430  106.959   7.9394 4.545219 11.02037     ? 
1 1 1    7   29    3 o  100.610   5.6515   69.042   7.6064  ?    75.456   10.839   62.819   10.677  105.280   7.6755   95.941   8.2972 9.339767 11.30294     ? 
1 1 1    7   29    4 o  230.679   5.4459  362.315   16.847  ?   372.240   23.917  352.542   23.733  233.848   7.6252  227.510   7.7774 6.338989 10.89179     ? 
1 1 1    7   29    5 o   51.525   8.4321   19.059   5.7196  ?    16.677   7.8611   21.738   8.3373   48.044   12.182   55.006   11.662 -6.961441 16.86421     ? 
1 1 1    7   29    6 o  257.653   6.8386  455.965   23.632  ?   462.581   33.614  449.499   33.231  259.510   9.6571  255.796   9.6854 3.713638 13.67728     ? 
1 1 1    7   29    7 o   49.150   9.0729   18.763   6.7861  ?    25.841   8.3332   4.8291   11.692   61.257   10.142   37.042   15.047 24.21424 18.14582     ? 
1 1 1    7   29    8 o  171.369   5.6968  197.149   12.497  ?   189.999   15.390  210.987   21.410  167.279   6.8592  175.460   9.0974 -8.180664 11.39350     ? 
1 1 1    7   29    9 o  271.614   6.3106  505.827   22.568  ?   507.374   29.297  503.568   35.394  272.685   8.0101  270.543   9.7536 2.142151 12.62119     ? 
1 1 1    7   29   10 o  166.783   6.0555  190.218   13.258  ?   189.367   17.074  191.509   21.041  166.662   7.6380  166.903   9.3988 -0.2417297 12.11101     ? 
1 1 1    7   29   11 o  140.937   5.5444  135.644   10.479  ?   131.992   14.674  139.444   14.968  138.992   7.8713  142.882   7.8104 -3.889740 11.08873     ? 
1 1 1    7   29   12 o  174.568   5.5351  208.256   12.957  ?   201.973   18.204  214.707   18.447  171.871   7.8965  177.265   7.7586 -5.394180 11.07022     ? 
1 1 1    7   29   13 o  279.730   5.3373  535.099   19.792  ?   541.362   26.171  526.731   30.250  282.034   6.9182  277.426   8.1294 4.607880 10.67464     ? 
1 1 1    7   29   14 o  294.956   5.3776  595.093   21.020  ?   604.243   27.798  582.875   32.122  298.021   6.9542  291.892   8.2045 6.129608 10.75526     ? 
1 1 1    7   29   15 o  134.576   5.7844  122.965   10.031  ?   120.548   12.502  127.332   16.805  133.089   7.0033  136.062   9.2081 -2.972870 11.56876     ? 
1 1 1    7   29   16 o  141.503   5.5729  136.987   10.577  ?   138.724   14.990  135.265   14.926  142.408   7.8478  140.598   7.9147 1.809814 11.14582     ? 
1 1 1    7   29   17 o  121.712   4.9286  101.075   8.0451  ?   103.079   11.476   99.138   11.282  122.901   6.9616  120.523   6.9787 2.377785 9.857238     ? 
1 1 1    7   29   18 o   88.986   5.3716   54.307   6.4100  ?    55.784   9.1666   52.894   8.9669   90.174   7.5788   87.798   7.6143 2.376198 10.74320     ? 
1 1 1    7   29   19 o   81.993   5.4140   46.444   5.9087  ?    52.884   8.3559   40.003   8.3566   87.849   7.0914   76.137   8.1829 11.71184 10.82807     ? 
1 1 1    7   29   20 o   98.863   5.2585   67.330   6.9360  ?    59.290   9.7763   75.478   9.8421   92.767   7.8570  104.959   6.9911 -12.19124 10.51701     ? 
1 1 1    7   29   21 o   33.316   7.1726   7.2980   3.9080  ?    12.496   5.4559   1.8207   5.6004   41.451   9.9412   25.181   10.342 16.26965 14.34515     ? 
1 1 1    7   29   22 o  187.472   4.8524  241.453   12.191  ?   254.059   17.300  229.020   17.181  192.435   6.7026  182.509   7.0185 9.926453 9.704864     ? 
1 1 1    7   29   23 o  113.981   5.1356   89.749   7.8504  ?    87.936   11.074   91.581   11.131  112.798   7.3195  115.164   7.2057 -2.366753 10.27116     ? 
1 1 1    7   29   24 o   43.241   7.9895   14.048   4.7007  ?    12.545   6.8676   15.373   6.4478   40.982   11.833   45.500   10.738 -4.517834 15.97901     ? 
1 1 1    7   29   25 o  142.146   5.3104  140.288   10.039  ?   142.788   13.438  137.128   15.103  143.901   6.9622  140.392   8.0205 3.509018 10.62077     ? 
1 1 1    7   29   26 o  107.694   5.5575   80.133   8.0023  ?    73.922   10.816   87.645   11.895  103.132   7.8190  112.256   7.8998 -9.124268 11.11501     ? 
1 1 1    7   29   27 o   68.874   7.6317   31.969   6.6625  ?    42.092   12.037   27.498   7.9995   75.651   11.863   62.096   9.6044 13.55525 15.26348     ? 
1 1 1    7   29   28 o  131.444   5.5492  120.342   9.7258  ?   128.195   14.732  114.275   12.949  135.008   8.1351  127.880   7.5493 7.127655 11.09834     ? 
1 1 1    7   29   29 o   32.510   9.3094   5.1819   5.9931  ?    5.6792   7.1826   4.0423   10.873   31.348   12.083   33.671   14.165 -2.322670 18.61876     ? 
1 1 1    7   29   30 o  147.410   5.1227  151.956   10.115  ?   162.003   14.393  142.154   14.217  152.391   7.0415  142.428   7.4421 9.962387 10.24530     ? 
1 1 1    7   29   31 f   89.993   6.4323   58.889   7.7591  ?    58.092   11.120   59.646   10.832   89.251   9.2886   90.736   8.9005 -1.484734 12.86457     ? 
1 1 1    7   29   32 o   78.925   6.5154   45.768   6.7840  ?    36.557   9.4884   55.400   9.7033   70.102   10.091   87.747   8.2445 -17.64456 13.03080     ? 
1 1 1    7   29   33 o   33.687   7.8514   7.3103   4.8737  ?   -0.8488   6.9410   15.245   6.8449   23.859   10.650   43.516   11.539 -19.65639 15.70286     ? 
1 1 1    7   29   34 o   57.817   8.4521   27.032   6.3096  ?    25.485   8.4567   28.975   9.4763   56.207   11.602   59.427   12.294 -3.220230 16.90411     ? 
1 1 1    7   29   35 o   78.482   7.1097   47.889   7.0095  ?    34.575   9.8602   61.492   9.9667   65.336   11.680   91.628   8.1095 -26.29216 14.21936     ? 
1 1 1    7   29   36 o   33.018   8.4888   8.6315   5.0412  ?    12.572   7.2718   4.9852   6.9950   37.726   12.411   28.310   11.584 9.416441 16.97755     ? 
1 1 1    7   30    0 f   15.248   7.3604  -2.4258   3.9804  ?   -1.8681   4.5562  -4.2237   8.1803   13.295   8.9453   17.201   11.691 -0.000000 0.000000     ? 
1 1 1    7   30    1 o  183.454   4.7400  228.992   11.649  ?   242.789   16.527  215.369   16.423  189.017   6.5188  177.890   6.8830 11.12720 9.479983     ? 
1 1 1    7   30    2 f  114.066   6.8464   93.156   9.7826  ?   100.759   12.187   79.378   16.405  121.514   7.4771  106.619   11.471 14.89457 13.69286     ? 
1 1 1    7   30    3 o  151.086   6.4311  167.226   11.683  ?   184.162   14.202  131.776   20.547  164.647   6.4310  137.525   11.139 27.12204 12.86218     ? 
1 1 1    7   30    4 o  177.196   6.0101  216.912   13.254  ?   219.730   16.073  210.926   23.428  179.761   6.6664  174.630   10.002 5.131256 12.02021     ? 
1 1 1    7   30    5 o  235.025   7.6068  380.957   19.183  ?   379.096   21.467  388.331   42.743  236.073   6.7795  233.977   13.620 2.095078 15.21365     ? 
1 1 1    7   30    6 o  154.234   5.2016  163.767   10.540  ?   171.072   13.784  153.480   16.356  158.699   6.4755  149.769   8.1421 8.930634 10.40317     ? 
1 1 1    7   30    7 o   90.228   5.6582   55.893   6.7615  ?    57.341   8.9556   53.973   10.312   91.741   7.2780   88.715   8.6657 3.025078 11.31648     ? 
1 1 1    7   30    8 o   73.004   5.6971   36.036   5.4150  ?    34.832   6.8282   38.075   8.8889   71.531   7.1168   74.477   8.8983 -2.945221 11.39422     ? 
1 1 1    7   30    9 o  119.638   5.7241   98.692   7.9944  ?    99.572   9.2873   96.176   15.707  121.256   5.7103  118.019   9.9225 3.237091 11.44829     ? 
1 1 1    7   30   10 o  126.512   5.3341  103.157   8.0950  ?    96.282   9.3868  123.105   15.990  119.181   5.8720  133.842   8.9068 -14.66112 10.66819     ? 
1 1 1    7   30   11 o  262.987   5.6376  474.458   17.264  ?   475.368   19.995  471.794   34.219  264.847   5.6285  261.127   9.7699 3.720154 11.27524     ? 
1 1 1    7   30   12 o   90.057   5.7898   55.288   6.9178  ?    53.046   9.0611   58.422   10.711   88.012   7.6756   92.102   8.6703 -4.090324 11.57966     ? 
1 1 1    7   30   13 o  141.219   5.1807  140.224   9.3483  ?   150.760   11.849  122.857   15.213  148.929   5.9319  133.509   8.4954 15.41953 10.36145     ? 
1 1 1    7   30   14 o  103.611   6.1613   71.818   7.6105  ?    69.050   8.8476   79.693   14.922  100.581   6.5582  106.641   10.432 -6.060013 12.32264     ? 
1 1 1    7   30   15 o   20.896   6.3926  -1.1264   3.3661  ?   -3.4858   4.5191   1.8142   5.0451   17.594   8.1353   24.199   9.8628 -6.604380 12.78511     ? 
1 1 1    7   30   16 f   60.395   6.1566   25.350   4.9651  ?    22.683   7.0233   28.014   7.0200   57.105   9.1695   63.686   8.2180 -6.581390 12.31325     ? 
1 1 1    7   30   17 o   62.267   6.4739   27.642   5.1561  ?    21.416   7.2927   33.865   7.2911   54.415   10.370   70.119   7.7524 -15.70335 12.94775     ? 
1 1 1    7   30   18 o   88.617   5.5061   54.209   6.5234  ?    59.997   9.3432   48.703   9.1122   93.335   7.4632   83.898   8.0974 9.437019 11.01214     ? 
1 1 1    7   30   19 o   35.756   7.2541   8.7640   4.0453  ?    14.632   5.7860   3.1528   5.6580   44.748   9.9022   26.765   10.603 17.98250 14.50814     ? 
1 1 1    7   30   20 f   67.711   6.0712   32.348   5.4335  ?    26.345   7.7024   38.294   7.6660   61.125   9.3947   74.296   7.6927 -13.17080 12.14245     ? 
1 1 1    7   30   21 o   51.032   7.5251   19.269   4.9845  ?    17.576   7.0825   20.931   7.0163   48.569   11.113   53.496   10.150 -4.926926 15.05015     ? 
1 1 1    7   30   22 o   50.609   7.3096   18.838   4.7915  ?    19.759   6.6799   17.862   6.8767   52.068   9.9271   49.150   10.732 2.917812 14.61924     ? 
1 1 1    7   30   23 o  126.970   5.5536  113.110   9.3333  ?   103.674   13.998  120.664   12.524  121.730   8.5729  132.210   7.0623 -10.47962 11.10725     ? 
1 1 1    7   30   24 o  202.754   6.1569  286.886   16.499  ?   305.339   25.924  274.323   21.391  207.480   9.3153  198.028   8.0534 9.452179 12.31390     ? 
1 1 1    7   30   25 o   63.423   7.2876   29.583   6.0011  ?    27.056   8.7903   31.788   8.2127   60.014   11.336   66.832   9.1618 -6.817959 14.57513     ? 
1 1 1    7   30   26 o  130.223   6.9624  125.047   11.457  ?   110.858   19.008  133.143   14.358  122.610   11.558  137.836   7.7661 -15.22600 13.92488     ? 
1 1 1    7   30   27 o   92.961   9.7211   68.362   9.3130  ?    62.813   19.856   69.926   10.545   86.144   17.774   99.778   7.8792 -13.63457 19.44229     ? 
1 1 1    7   30   28 o   93.203   6.7023   64.223   8.1264  ?    77.781   11.216   49.238   11.791  104.793   7.9794   81.613   10.771 23.18006 13.40468     ? 
1 1 1    7   30   29 o   99.188   7.6482   72.742   9.7462  ?    69.150   12.069   79.478   16.525   97.207   9.2563  101.170   12.178 -3.963058 15.29636     ? 
1 1 1    7   30   30 o   50.703   8.2029   20.424   5.4976  ?    16.501   7.7396   24.418   7.8105   45.131   12.403   56.276   10.739 -11.14468 16.40589     ? 
1 1 1    7   30   31 o   90.780   5.8067   59.912   7.0501  ?    54.458   9.8716   65.590   10.072   86.285   8.5296   95.275   7.8815 -8.989983 11.61343     ? 
1 1 1    7   30   32 o   60.742   7.3204   28.468   5.8359  ?    29.579   8.2436   27.351   8.2628   62.574   9.8220   58.909   10.857 3.664841 14.64085     ? 
1 1 1    7   30   33 o   38.385   8.7424   10.781   5.3555  ?    5.1751   6.8340   19.703   8.6212   29.035   11.605   47.735   13.078 -18.70030 17.48472     ? 
1 1 1    7   30   34 o   12.456   4.4094 -11.5132   3.1469  ?  -15.7334   4.8778  -8.5042   4.1187   12.000   6.0763   12.911   6.3913 -0.9111338 8.818746     ? 
1 1 1    7   31    0 o  283.934   7.0071  552.587   26.587  ?   538.278   38.085  566.189   37.133  280.179   10.165  287.688   9.6477 0.000000 0.000000     ? 
1 1 1    7   31    1 o  163.867   5.2492  185.011   11.360  ?   175.167   17.388  192.342   15.006  159.724   8.1164  168.011   6.6589 -8.287003 10.49841     ? 
1 1 1    7   31    2 o  155.137   5.0764  163.874   10.500  ?   159.509   14.020  169.451   15.845  152.926   6.8349  157.348   7.5076 -4.422302 10.15284     ? 
1 1 1    7   31    3 o  167.191   4.7748  190.652   10.699  ?   200.444   15.200  181.037   15.062  171.506   6.6077  162.877   6.8946 8.628555 9.549682     ? 
1 1 1    7   31    4 f   93.426   5.2044   60.017   6.4683  ?    68.798   9.1585   51.277   9.1367  100.415   6.7999   86.438   7.8806 13.97717 10.40880     ? 
1 1 1    7   31    5 o   34.451   7.5243   8.2413   3.9236  ?    5.7467   5.5874   10.668   5.5111   30.467   10.852   38.435   10.426 -7.968651 15.04863     ? 
1 1 1    7   31    6 o  106.963   5.5274   78.792   7.8331  ?    79.943   10.353   77.251   11.980  108.089   7.1410  105.837   8.4388 2.251907 11.05476     ? 
1 1 1    7   31    7 o  140.266   4.9658  132.866   9.0553  ?   127.733   11.381  141.723   14.949  136.930   6.1966  143.601   7.7613 -6.670151 9.931531     ? 
1 1 1    7   31    8 o  181.422   5.2142  226.832   12.538  ?   232.848   16.644  218.941   19.063  184.562   6.7233  178.282   7.9718 6.279388 10.42847     ? 
1 1 1    7   31    9 o  162.722   5.2538  181.816   11.372  ?   181.545   15.146  182.165   17.218  162.830   6.9348  162.614   7.8942 0.2158356 10.50763     ? 
1 1 1    7   31   10 o  206.031   5.6643  292.777   14.215  ?   292.852   16.907  292.598   26.253  207.280   6.0812  204.783   9.5579 2.496643 11.32852     ? 
1 1 1    7   31   11 o  108.344   5.9285   81.330   7.8615  ?    81.583   9.3913   80.739   14.371  109.306   6.4055  107.382   9.9780 1.924179 11.85709     ? 
1 1 1    7   31   12 o   71.478   6.3346   33.953   5.4616  ?    32.072   6.3739   39.150   10.594   68.414   6.9461   74.543   10.595 -6.129211 12.66917     ? 
1 1 1    7   31   13 o   90.953   6.7798   59.503   7.1707  ?    61.372   8.3799   54.392   13.858   94.693   6.5977   87.213   11.846 7.479889 13.55969     ? 
1 1 1    7   31   14 o   32.034   8.7192   5.1063   4.7273  ?    4.3734   5.4676   7.2766   9.4088   28.143   10.616   35.925   13.835 -7.781626 17.43841     ? 
1 1 1    7   31   15 o  158.944   5.9631  177.103   11.219  ?   178.406   13.143  173.602   21.540  161.473   6.0684  156.415   10.267 5.057434 11.92617     ? 
1 1 1    7   31   16 o   65.158   7.0085   31.418   5.7405  ?    36.298   7.6304   25.054   8.7137   72.274   7.8713   58.043   11.598 14.23042 14.01694     ? 
1 1 1    7   31   17 o   53.819   7.8074   20.486   5.5279  ?    14.781   7.2262   28.535   8.5829   44.314   11.904   63.324   10.105 -19.01024 15.61484     ? 
1 1 1    7   31   18 o   40.991   8.3948   12.125   4.8864  ?    9.4794   6.4204   15.766   7.5332   36.263   11.643   45.719   12.097 -9.455631 16.78963     ? 
1 1 1    7   31   19 o  112.160   5.9958   88.279   8.9528  ?    99.738   12.622   76.678   12.701  119.839   7.8526  104.482   9.0627 15.35669 11.99151     ? 
1 1 1    7   31   20 o   77.431   5.8320   41.889   6.0531  ?    42.626   8.4641   41.117   8.6601   78.194   8.0701   76.668   8.4214 1.525894 11.66390     ? 
1 1 1    7   31   21 o  200.692   4.9278  279.081   13.260  ?   289.004   18.858  269.375   18.650  204.301   6.8817  197.083   7.0550 7.217804 9.855503     ? 
1 1 1    7   31   22 o  133.777   5.4292  126.305   9.6289  ?   135.199   13.002  115.503   14.330  139.542   6.9466  128.013   8.3456 11.52859 10.85837     ? 
1 1 1    7   31   23 o   29.447   7.7435   5.3191   4.0846  ?    5.6471   5.8342   5.0038   5.7204   29.950   11.030   28.943   10.871 1.006886 15.48692     ? 
1 1 1    7   31   24 o   80.852   6.1037   45.890   6.5562  ?    55.480   9.7341   37.928   8.8698   88.735   8.1786   72.968   9.0626 15.76659 12.20737     ? 
1 1 1    7   31   25 o   31.926   7.7401   6.2594   4.6709  ?   -1.7442   7.2035   12.066   6.1357   24.114   10.801   39.737   11.090 -15.62349 15.48017     ? 
1 1 1    7   31   26 o   55.304   9.7502   27.800   6.9180  ?    17.755   14.568   30.725   7.8609   45.561   17.294   65.047   9.0099 -19.48574 19.50034     ? 
1 1 1    7   31   27 f   43.940   8.6611   15.515   5.2806  ?    15.042   7.1537   16.081   7.8277   43.365   11.927   44.515   12.562 -1.150219 17.32215     ? 
1 1 1    7   31   28 o  114.154   7.2096   98.487   9.8804  ?    99.886   11.754   95.115   18.242  118.408   7.4007  109.901   12.375 8.507156 14.41920     ? 
1 1 1    7   31   29 o   90.845   6.5579   60.680   7.8128  ?    57.449   9.9595   65.850   12.598   88.585   8.3821   93.105   10.088 -4.520279 13.11578     ? 
1 1 1    7   31   30 o   46.997   7.7659   17.822   5.2138  ?    26.200   7.3735   9.4449   7.3733   59.253   9.2777   34.741   12.456 24.51169 15.53179     ? 
1 1 1    7   31   31 o   76.859   7.6800   48.367   7.2863  ?    56.273   9.6229   37.743   11.155   87.221   8.2255   66.498   12.972 20.72344 15.36008     ? 
1 1 1    7   31   32 o   42.556   9.8342   16.792   6.2612  ?    15.576   7.7534   19.071   10.616   41.518   12.722   43.593   15.000 -2.075508 19.66838     ? 
1 1 1    7   32    0 o  135.984   7.0367  129.020   12.605  ?   132.009   17.103  125.466   18.650  138.035   9.3354  133.932   10.531 -0.000000 0.000000     ? 
1 1 1    7   32    1 o   60.345   7.2010   26.782   5.4731  ?    21.911   8.4742   30.268   7.1688   54.485   11.927   66.205   8.0730 -11.72002 14.40203     ? 
1 1 1    7   32    2 o  120.956   4.9243  100.289   7.9886  ?   101.959   11.353   98.651   11.243  121.963   6.9400  119.950   6.9881 2.012848 9.848648     ? 
1 1 1    7   32    3 o  152.222   4.8460  158.765   9.8915  ?   163.859   14.059  153.770   13.920  154.676   6.7764  149.768   6.9293 4.908279 9.691983     ? 
1 1 1    7   32    4 o   93.156   5.2517   59.708   6.5617  ?    60.260   9.2772   59.156   9.2822   93.598   7.3897   92.714   7.4642 0.8847275 10.50342     ? 
1 1 1    7   32    5 o   61.322   6.5541   26.350   5.1718  ?    33.569   7.6827   20.367   6.9938   69.627   8.2264   53.017   10.205 16.61020 13.10813     ? 
1 1 1    7   32    6 o  160.302   4.8166  176.339   10.354  ?   172.772   14.686  179.863   14.599  158.642   6.9018  161.962   6.7203 -3.319733 9.633103     ? 
1 1 1    7   32    7 o  137.811   5.1384  131.281   9.1580  ?   132.608   11.560  129.045   15.006  139.250   6.1895  136.372   8.2038 2.878326 10.27678     ? 
1 1 1    7   32    8 o  164.856   5.0767  189.153   10.811  ?   194.695   13.700  180.007   17.601  168.731   6.0534  160.982   8.1515 7.748810 10.15334     ? 
1 1 1    7   32    9 o  161.301   5.2508  180.630   11.188  ?   184.667   14.714  175.098   17.226  163.899   6.6933  158.704   8.0922 5.195801 10.50162     ? 
1 1 1    7   32   10 o   82.538   6.6013   46.609   7.0388  ?    43.103   8.7140   53.189   11.940   78.631   8.2622   86.444   10.298 -7.812454 13.20255     ? 
1 1 1    7   32   11 o   56.661   7.5638   21.706   5.2250  ?    18.267   6.2529   29.664   9.5119   50.094   9.6563   63.229   11.645 -13.13490 15.12762     ? 
1 1 1    7   32   12 o   84.868   9.2271   54.758   6.9025  ?    55.238   7.4655   51.931   18.118   89.728   6.2031   80.008   17.380 9.720001 18.45421     ? 
1 1 1    7   32   13 o   85.311   6.6710   49.296   6.8071  ?    46.865   7.9187   56.177   13.322   82.350   7.1692   88.271   11.252 -5.921707 13.34204     ? 
1 1 1    7   32   14 o  183.928   5.0401  232.638   12.034  ?   229.976   15.188  237.128   19.723  183.169   6.1820  184.686   7.9619 -1.516983 10.08010     ? 
1 1 1    7   32   15 o   46.933   7.8217   15.071   4.6993  ?    11.551   5.7737   21.980   8.0886   39.523   10.651   54.343   11.458 -14.82016 15.64345     ? 
1 1 1    7   32   16 o  146.335   5.1359  148.058   9.7031  ?   147.427   12.177  149.156   16.059  146.538   6.1956  146.132   8.1929 0.4056702 10.27177     ? 
1 1 1    7   32   17 o   50.705   7.5114   19.043   4.9429  ?    16.776   6.7723   21.628   7.2307   47.300   10.899   54.111   10.340 -6.810680 15.02287     ? 
1 1 1    7   32   18 o   96.689   5.4756   65.421   7.0983  ?    67.928   10.097   62.972   9.9810   98.575   7.6367   94.802   7.8493 3.772972 10.95125     ? 
1 1 1    7   32   19 o  193.714   4.9866  261.311   12.921  ?   239.342   18.253  283.373   18.292  185.248   7.3462  202.179   6.7452 -16.93126 9.973170     ? 
1 1 1    7   32   20 o   62.322   7.5578   28.921   6.0929  ?    32.244   8.3655   25.167   8.8918   67.202   9.2808   57.441   11.931 9.760612 15.11553     ? 
1 1 1    7   32   21 o  127.269   5.4040  113.378   9.1872  ?   112.012   12.417  115.031   13.657  126.657   7.3091  127.881   7.9619 -1.224556 10.80810     ? 
1 1 1    7   32   22 o  136.745   5.4263  131.755   9.8838  ?   131.201   13.226  132.457   14.874  136.812   7.2073  136.678   8.1137 0.1340332 10.85252     ? 
1 1 1    7   32   23 o   62.962   6.5976   29.013   5.5529  ?    31.614   7.8665   26.429   7.8396   66.023   8.8830   59.902   9.7573 6.120926 13.19517     ? 
1 1 1    7   32   24 o   70.436   6.5700   36.287   6.1795  ?    37.059   9.2101   35.654   8.3338   70.855   9.6910   70.018   8.8739 0.8373413 13.14006     ? 
1 1 1    7   32   25 o   85.065   9.2750   66.151   8.4647  ?    38.440   15.028   79.028   10.244   64.628   17.079  105.502   7.2393 -40.87330 18.54990     ? 
1 1 1    7   32   26 o   30.540   8.6098   5.3878   5.1716  ?    7.9107   8.4471   3.8752   6.5407   33.501   13.050   27.578   11.234 5.923168 17.21964     ? 
1 1 1    7   32   27 o   84.811   8.6701   59.397   8.2612  ?    61.961   9.7813   53.016   15.430   92.427   7.8900   77.196   15.441 15.23141 17.34014     ? 
1 1 1    7   32   28 o   36.044   9.0922   10.734   5.8313  ?    13.671   7.2227   5.2355   9.8826   40.380   12.259   31.708   13.431 8.671799 18.18435     ? 
1 1 1    7   32   29 o   41.339   7.0699   13.634   4.9298  ?    25.239   6.8714   1.3255   7.0766   57.601   8.8938   25.076   10.992 32.52532 14.13974     ? 
1 1 1    7   33    0 o   19.847   8.8859   1.7032   4.8611  ?   -1.0687   9.1377   2.7973   5.7409   20.056   13.225   19.639   11.871 0.000000 0.000000     ? 
1 1 1    7   33    1 o   82.549   5.7959   47.512   6.3894  ?    47.785   9.4937   47.286   8.6386   82.619   8.5671   82.480   7.8085 0.1387558 11.59177     ? 
1 1 1    7   33    2 o   74.455   5.7867   38.716   5.7456  ?    43.903   8.2080   33.733   8.0455   79.517   7.6958   69.392   8.6440 10.12434 11.57342     ? 
1 1 1    7   33    3 o  109.422   5.4291   83.573   7.9059  ?    87.877   10.727   78.454   11.697  112.796   7.0902  106.047   8.2236 6.749123 10.85811     ? 
1 1 1    7   33    4 o   64.474   6.2222   29.155   5.3788  ?    30.170   7.6335   28.155   7.5804   65.629   8.6717   63.319   8.9255 2.309898 12.44441     ? 
1 1 1    7   33    5 o  118.533   5.3152   97.074   8.4144  ?   100.231   12.570   94.512   11.326  120.127   7.8015  116.939   7.2211 3.188377 10.63050     ? 
1 1 1    7   33    6 o  164.768   4.8640  187.157   10.736  ?   175.805   15.135  198.652   15.231  159.613   7.0696  169.923   6.6825 -10.30956 9.728019     ? 
1 1 1    7   33    7 o  107.255   5.4866   79.659   7.8675  ?    77.846   10.657   81.832   11.664  106.037   7.4928  108.472   8.0169 -2.434662 10.97329     ? 
1 1 1    7   33    8 o   72.311   6.5040   37.036   6.2185  ?    38.552   8.2521   35.043   9.4598   74.358   8.2739   70.264   10.037 4.094048 13.00796     ? 
1 1 1    7   33    9 o   89.048   6.3230   55.815   7.5335  ?    58.748   10.507   52.713   10.807   91.634   8.5489   86.463   9.3186 5.170830 12.64600     ? 
1 1 1    7   33   10 o   91.385   5.6880   57.916   6.8035  ?    56.757   8.6876   59.754   10.941   90.577   7.1509   92.192   8.8476 -1.614906 11.37606     ? 
1 1 1    7   33   11 o  100.403   9.1215   77.543   8.0105  ?    78.564   8.6752   71.632   20.868  106.954   6.0472   93.852   17.212 13.10233 18.24296     ? 
1 1 1    7   33   12 o   59.472   9.6262   24.589   5.7150  ?    23.428   6.1731   31.549   15.117   57.839   7.9571   61.106   17.531 -3.267052 19.25236     ? 
1 1 1    7   33   13 o  244.596   5.8148  415.378   17.245  ?   407.924   20.380  434.178   32.364  243.204   6.2474  245.988   9.8091 -2.784012 11.62965     ? 
1 1 1    7   33   14 o   82.124   6.1714   47.265   6.5491  ?    45.893   8.1874   49.701   10.913   81.045   7.5318   83.203   9.7783 -2.157806 12.34273     ? 
1 1 1    7   33   15 o  172.435   5.1451  206.805   11.467  ?   205.507   14.409  209.046   18.936  172.577   6.2248  172.293   8.1940 0.2834930 10.29024     ? 
1 1 1    7   33   16 o  176.355   6.3985  219.458   14.980  ?   208.209   19.635  235.126   23.173  171.564   8.5325  181.147   9.5373 -9.583374 12.79703     ? 
1 1 1    7   33   17 o  101.998   5.7275   73.792   7.4792  ?    75.049   9.3517   71.562   12.459  103.988   6.7048  100.008   9.2878 3.979790 11.45503     ? 
1 1 1    7   33   18 o  121.070   5.8006  103.800   9.4080  ?   111.207   13.562   96.931   13.061  125.335   8.0675  116.805   8.3370 8.529808 11.60127     ? 
1 1 1    7   33   19 o  116.257   5.9224   97.029   9.2264  ?    94.622   13.215   99.318   12.887  114.649   8.5938  117.865   8.1515 -3.215622 11.84488     ? 
1 1 1    7   33   20 f   27.265   7.5707   3.7019   4.1756  ?    6.4922   5.9278   0.9536   5.8829   30.617   11.142   23.914   10.252 6.703167 15.14139     ? 
1 1 1    7   33   21 o   60.825   6.6005   27.153   5.3814  ?    26.248   7.6369   28.044   7.5841   59.704   9.5365   61.945   9.1279 -2.241119 13.20091     ? 
1 1 1    7   33   22 o   60.280   8.1488   29.080   6.2576  ?    25.143   9.8115   31.780   8.1246   54.871   13.438   65.690   9.2210 -10.81943 16.29755     ? 
1 1 1    7   33   23 o   79.862   6.7055   47.831   7.1621  ?    44.474   10.192   51.106   10.067   76.710   9.9052   83.014   9.0411 -6.304466 13.41103     ? 
1 1 1    7   33   24 o   61.565   7.6355   28.255   6.0392  ?    38.907   9.6749   21.454   7.7301   71.562   10.080   51.568   11.472 19.99406 15.27095     ? 
1 1 1    7   33   25 o   37.294   8.5937   11.837   5.3609  ?    5.1261   8.9858   15.546   6.6799   30.935   12.937   43.653   11.315 -12.71790 17.18739     ? 
1 1 1    7   33   26 o   30.632   8.3309   6.8939   4.7836  ?    6.4419   6.3272   7.4970   7.3085   29.744   11.372   31.520   12.178 -1.775833 16.66181     ? 
1 1 1    7   34    0 f  122.973   7.4627  107.449   12.024  ?   106.561   16.123  108.562   18.048  122.785   9.9395  123.161   11.134 -0.000000 0.000000     ? 
1 1 1    7   34    1 o   96.344   5.4132   64.877   6.9916  ?    67.581   9.9331   62.222   9.8427   98.399   7.5261   94.289   7.7827 4.110283 10.82645     ? 
1 1 1    7   34    2 o  165.978   4.9131  191.207   10.937  ?   190.635   15.530  191.770   15.406  165.700   6.9873  166.256   6.9087 -0.5560760 9.826148     ? 
1 1 1    7   34    3 o  108.146   5.3357   81.859   7.7206  ?    77.009   11.057   86.473   10.785  104.828   7.8636  111.464   7.2141 -6.635109 10.67146     ? 
1 1 1    7   34    4 o  130.635   5.0568  118.801   8.8543  ?   114.791   12.590  122.724   12.455  128.345   7.3136  132.925   6.9855 -4.580063 10.11368     ? 
1 1 1    7   34    5 o   80.991   5.8016   46.192   6.2964  ?    43.990   8.9091   48.389   8.8998   78.965   8.4115   83.018   7.9925 -4.053268 11.60318     ? 
1 1 1    7   34    6 f   91.637   5.4822   58.831   6.7352  ?    56.970   9.5367   60.683   9.5134   90.121   7.8894   93.152   7.6141 -3.030991 10.96436     ? 
1 1 1    7   34    7 o   43.061   8.8126  -3.8532   3.2900  ?  -17.9548   4.4258   13.562   4.9185  ?   ?    43.061   8.8126      ?      ?     ? 
1 1 1    7   34    8 f   28.316   7.7364   3.0180   4.3787  ?   -0.8612   5.7839   8.2265   6.7019   22.408   9.8768   34.223   11.910 -11.81543 15.47288     ? 
1 1 1    7   34    9 o  145.382   5.1961  147.424   9.8201  ?   147.269   12.459  147.679   15.956  145.989   6.3628  144.776   8.2167 1.212631 10.39230     ? 
1 1 1    7   34   10 f   48.549   12.147   19.508   10.153  ?    23.410   12.340   11.333   17.861   53.221   15.994   43.877   18.285 9.344280 24.29334     ? 
1 1 1    7   34   11 o   51.906   9.1080   18.969   5.6847  ?    16.529   6.5655   26.275   11.362   46.830   10.688   56.982   14.751 -10.15118 18.21602     ? 
1 1 1    7   34   12 o   26.669   7.7121   1.4199   4.0021  ?   -0.5200   4.6814   6.6875   7.7143   20.441   8.9510   32.897   12.561 -12.45623 15.42429     ? 
1 1 1    7   34   13 o   23.165   7.0493   0.8404   3.7024  ?    1.8740   4.3126  -2.0565   7.2197   22.469   9.1339   23.860   10.740 -1.390984 14.09856     ? 
1 1 1    7   34   14 o   31.009   8.1169   6.5030   4.4928  ?    8.0846   5.4145   3.0072   8.0498   32.952   10.703   29.065   12.206 3.887161 16.23386     ? 
1 1 1    7   34   15 o   42.670   8.3406   12.899   4.9316  ?    8.2274   6.1013   21.702   8.3759   33.248   11.375   52.093   12.202 -18.84494 16.68118     ? 
1 1 1    7   34   16 o  154.484   6.1964  173.150   12.179  ?   173.114   15.077  173.219   20.661  156.386   7.1876  152.582   10.095 3.803741 12.39270     ? 
1 1 1    7   34   17 o   44.828   8.9402   14.456   5.2654  ?    11.076   6.2517   22.705   9.7672   37.566   11.406   52.090   13.770 -14.52403 17.88039     ? 
1 1 1    7   34   18 o   99.690   6.1496   73.025   8.0672  ?    76.057   10.614   68.876   12.414  103.043   7.6793   96.338   9.6072 6.704918 12.29918     ? 
1 1 1    7   34   19 o  139.602   5.8876  142.576   10.993  ?   135.383   15.829  149.279   15.280  135.673   8.6984  143.530   7.9367 -7.856552 11.77511     ? 
1 1 1    7   34   20 o  110.466   5.8541   89.941   8.5430  ?    83.754   12.922   94.745   11.386  106.137   9.0772  114.794   7.3949 -8.656319 11.70813     ? 
1 1 1    7   34   21 o   98.093   5.9878   70.183   7.8020  ?    73.892   11.995   67.462   10.272   99.821   8.9587   96.366   7.9470 3.455109 11.97554     ? 
1 1 1    7   34   22 o   54.275   7.5850   23.196   5.4028  ?    28.773   7.9449   18.398   7.3691   61.477   9.6351   47.074   11.717 14.40284 15.16993     ? 
1 1 1    7   34   23 o   73.891   6.7770   42.178   6.7004  ?    45.985   9.8708   38.924   9.1247   76.996   9.5578   70.786   9.6104 6.210037 13.55401     ? 
1 1 1    7   35    0 o   13.229   6.8243  -7.5933   4.1445  ?   -6.8819   4.5188 -11.3619   10.400   10.073   7.2124   16.386   11.587 -0.000000 0.000000     ? 
1 1 1    7   35    1 o   82.998   5.6900   48.980   6.2898  ?    42.806   8.9217   55.080   8.8687   77.471   8.5858   88.524   7.4692 -11.05235 11.38009     ? 
1 1 1    7   35    2 o   61.492   7.5405   27.859   6.0146  ?    30.273   9.3564   26.158   7.8519   62.969   11.502   60.015   9.7542 2.953140 15.08093     ? 
1 1 1    7   35    3 o   80.537   5.8569   46.173   6.2534  ?    55.283   9.0282   37.772   8.6699   88.545   7.6018   72.529   8.9121 16.01593 11.71375     ? 
1 1 1    7   35    4 o   43.763   8.3233   15.014   4.9962  ?    14.307   7.2239   15.663   6.9174   42.660   12.078   44.865   11.455 -2.204700 16.64657     ? 
1 1 1    7   35    5 o   28.004   7.4900   4.0891   4.0874  ?    7.8066   5.7935   0.4049   5.7675   32.686   11.084   23.323   10.076 9.363626 14.97997     ? 
1 1 1    7   35    6 o   47.783   8.0930   18.616   5.4422  ?    24.345   7.1850   10.904   8.3353   57.835   9.2621   37.731   13.274 20.10419 16.18604     ? 
1 1 1    7   35    7 o   79.719   6.5847   47.040   6.8865  ?    50.422   9.1051   42.519   10.527   83.917   8.0892   75.520   10.392 8.396965 13.16945     ? 
1 1 1    7   35    8 o  115.222   5.2382   94.217   8.0671  ?   104.453   11.559   84.495   11.264  121.593   7.0872  108.851   7.7152 12.74197 10.47634     ? 
1 1 1    7   35    9 o   77.924   8.2772   48.298   7.1179  ?    49.955   8.3023   43.701   13.828   83.881   7.3792   71.967   14.819 11.91409 16.55432     ? 
1 1 1    7   35   10 o   43.182   9.4583   14.827   5.5508  ?    14.479   6.3948   15.889   11.179   42.957   11.039   43.407   15.362 -0.4506340 18.91661     ? 
1 1 1    7   35   11 o   39.774   8.7263   12.741   5.1412  ?    13.577   6.7221   11.564   7.9802   41.323   11.634   38.225   13.009 3.098541 17.45257     ? 
1 1 1    7   35   12 o   31.547   8.0154   5.3278   4.4826  ?    1.1112   5.6427   12.541   7.3801   23.627   10.083   39.468   12.463 -15.84093 16.03084     ? 
1 1 1    7   35   13 o   52.239   8.1988   22.502   5.1900  ?    23.745   6.0965   19.231   9.8918   57.398   7.9188   47.080   14.359 10.31771 16.39759     ? 
1 1 1    7   35   14 o   53.551   8.2389   21.954   5.3620  ?    20.048   6.3840   26.518   9.8798   51.119   9.6649   55.984   13.346 -4.864952 16.47778     ? 
1 1 1    7   35   15 o  138.528   6.0316  138.607   10.237  ?   135.066   12.193  147.067   18.847  138.027   6.5861  139.029   10.107 -1.002304 12.06328     ? 
1 1 1    7   35   16 o   83.769   6.0355   49.497   6.5992  ?    43.105   8.2550   60.815   10.985   77.025   7.9902   90.513   9.0479 -13.48807 12.07099     ? 
1 1 1    7   35   17 o   61.368   7.2944   28.526   5.6658  ?    26.836   7.0980   31.494   9.4060   60.213   8.7886   62.523   11.645 -2.309750 14.58884     ? 
1 1 1    7   35   18 o   50.409   8.1437   22.601   5.6101  ?    28.432   7.1586   13.321   9.0315   61.786   8.6380   39.032   13.808 22.75459 16.28738     ? 
1 1 1    7   35   19 o   84.082   6.3938   53.764   7.1505  ?    55.908   10.894   52.141   9.4780   84.942   9.5617   83.222   8.4909 1.719650 12.78754     ? 
1 1 1    7   35   20 o   43.113   8.2777   16.120   5.2094  ?    9.9197   7.2651   22.681   7.4739   34.081   12.346   52.145   11.030 -18.06390 16.55537     ? 
1 1 1    7   36    0 o   91.555   8.8809   64.092   10.030  ?    63.258   15.732   64.664   13.019   89.634   14.137   93.477   10.753 0.000000 0.000000     ? 
1 1 1    7   36    1 o  102.346   5.5120   75.405   7.5603  ?    72.343   10.721   78.434   10.663  100.107   7.9843  104.584   7.6014 -4.477119 11.02407     ? 
1 1 1    7   36    2 o   41.968   8.4572   14.682   5.1023  ?    11.209   7.9355   17.129   6.6619   37.375   12.963   46.561   10.865 -9.186474 16.91442     ? 
1 1 1    7   36    3 f   59.753   6.9475   27.095   5.3615  ?    32.525   7.6924   21.966   7.4767   66.681   8.6007   52.825   10.913 13.85544 13.89503     ? 
1 1 1    7   36    4 o  131.438   5.1999  123.710   9.1456  ?   134.381   13.050  113.411   12.821  137.307   7.0857  125.568   7.6123 11.73830 10.39972     ? 
1 1 1    7   36    5 o   53.195   8.8254   21.884   6.1949  ?    14.988   7.8429   33.323   10.102   42.293   12.760   64.097   12.195 -21.80476 17.65075     ? 
1 1 1    7   36    6 o  131.669   5.6859  124.932   9.9488  ?   118.274   13.081  134.070   15.324  128.070   7.6147  135.268   8.4458 -7.198608 11.37173     ? 
1 1 1    7   36    7 o   44.564   8.4862   16.361   5.1351  ?    16.531   8.0283   16.242   6.6804   44.226   12.801   44.902   11.144 -0.6760521 16.97248     ? 
1 1 1    7   36    8 o   44.003   8.8571   16.442   5.5724  ?    19.018   7.5521   13.364   8.2559   48.213   11.779   39.793   13.231 8.420868 17.71426     ? 
1 1 1    7   36    9 o   29.536   7.7498   4.8632   4.8183  ?    10.670   6.1756  -4.1720   7.7031   36.443   11.385   22.628   10.518 13.81466 15.49961     ? 
1 1 1    7   36   10 o   38.973   7.8851   12.993   4.9233  ?    18.251   6.2285   4.2378   8.0378   48.501   9.9090   29.445   12.268 19.05589 15.77022     ? 
1 1 1    7   36   11 o   72.579   7.1853   39.349   6.6583  ?    29.358   8.7492   53.097   10.264   60.726   11.153   84.433   9.0628 -23.70708 14.37064     ? 
1 1 1    7   36   12 o   52.556   8.4528   23.315   5.8125  ?    25.787   7.7022   20.044   8.8590   57.184   10.426   47.928   13.308 9.255920 16.90564     ? 
1 1 1    7   36   13 o  101.578   6.0415   75.745   8.1501  ?    66.737   10.659   88.426   12.646   94.620   8.3984  108.536   8.6870 -13.91600 12.08293     ? 
1 1 1    7   36   14 o   32.915   7.1000   1.9798   3.9573  ?   -4.5731   4.5852   21.113   7.8348   16.218   7.7139   49.612   11.922 -33.39359 14.19998     ? 
1 1 1    7   36   15 f   25.991   7.5965   3.6684   4.3215  ?    5.6473   4.9788  -2.3765   8.7018   27.627   10.188   24.356   11.271 3.271168 15.19301     ? 
1 1 1    7   37    0 o   42.931   13.281   20.470   7.7481  ?    26.468   12.910   17.093   9.6865   47.572   20.057   38.291   17.415 0.000000 0.000000     ? 
1 1 1    7   37    1 o   63.629   7.0184   31.499   5.7921  ?    26.244   7.9314   37.503   8.4784   56.926   10.782   70.332   8.9875 -13.40578 14.03683     ? 
1 1 1    7   37    2 o   57.914   7.2175   26.518   5.4883  ?    26.582   7.9077   26.458   7.6234   57.361   10.671   58.467   9.7211 -1.105888 14.43494     ? 
1 1 1    7   37    3 o   86.533   6.7546   57.687   7.7765  ?    56.793   10.357   58.843   11.774   86.485   8.9285   86.582   10.138 -0.9667969E-01 13.50925     ? 
1 1 1    7   37    4 o  131.047   5.7899  127.173   10.050  ?   121.426   13.112  135.357   15.647  128.395   7.6135  133.699   8.7251 -5.303925 11.57983     ? 
1 1 1    7   37    5 o   53.724   7.7792   23.895   5.5122  ?    29.983   7.8577   17.995   7.7348   62.253   9.4105   45.196   12.390 17.05615 15.55834     ? 
1 1 1    7   37    6 o   55.451   7.7485   25.419   5.5582  ?    26.325   7.9237   24.542   7.7988   56.563   10.839   54.339   11.076 2.224167 15.49693     ? 
1 1 1    7   37    7 o  123.625   5.8567  114.591   9.6242  ?   111.109   12.728  119.240   14.707  122.270   7.7610  124.980   8.7732 -2.710701 11.71333     ? 
1 1 1    8    0    0 o  120.107   12.713   99.998   19.955  180.000   99.998   19.955   0.0000   0.0000  120.107   12.713  120.107   12.713 -0.000000 0.000000  0.29 
1 1 1    8    0    1 o  668.597   11.460  3022.35   96.780  270.000  2962.28  166.609  3052.95  118.897  663.190   18.764  674.005   13.163 -0.000000 0.000000  1.00 
1 1 1    8    0    2 o   46.513   9.5300   16.706   4.9711  180.000   14.231   6.0997   21.600   8.5785   41.306   12.604   51.720   14.298 0.000000 0.000000  0.18 
1 1 1    8    0    3 o  100.996   9.1018   77.214   10.181   90.000   57.995   17.372   87.267   12.564   88.866   16.157  113.126   8.3862 0.000000 0.000000  0.28 
1 1 1    8    0    4 o   41.398   9.9581   14.319   4.7789   0.0000   12.954   5.9040   16.914   8.1385   38.884   12.763   43.912   15.289 -0.000000 0.000000  0.21 
1 1 1    8    0    5 o  513.460   9.7991  1738.62   63.453   90.000  1879.33  112.096  1672.28   76.972  528.195   15.855  498.725   11.520 -0.000000 0.000000  1.00 
1 1 1    8    0    6 o  320.333   8.4350  692.565   33.995  180.000  689.423   58.964  694.128   41.605  319.500   13.818  321.165   9.6781 -0.000000 0.000000  1.00 
1 1 1    8    0    7 o  747.678   12.230  3746.41  115.439   90.000  3818.73  200.963  3710.79  141.029  752.539   19.941  742.816   14.166 -0.000000 0.000000  1.00 
1 1 1    8    0    8 o  361.942   8.6646  880.022   39.605  360.000  874.405   48.517  891.242   68.569  360.495   10.052  363.388   14.116 0.000000 0.000000  1.00 
1 1 1    8    0    9 o  708.287   11.789  3348.28  105.381  270.000  3287.68  128.452  3473.02  184.295  699.078   13.711  717.496   19.181 0.000000 0.000000  1.00 
1 1 1    8    0   10 o  222.400   6.4478  333.697   19.159  180.000  339.064   27.147  328.372   27.044  224.198   9.0611  220.601   9.1758 0.000000 0.000000  0.20 
1 1 1    8    0   11 o  197.903   6.3834  264.560   16.863   90.000  267.582   23.845  261.536   23.852  199.049   8.9726  196.757   9.0821 -0.000000 0.000000  0.64 
1 1 1    8    0   12 o  459.128   7.7338  1418.14   47.566   0.0000  1417.91   67.251  1418.36   67.285  459.092   10.935  459.164   10.939 -0.000000 0.000000  0.96 
1 1 1    8    0   13 f  550.218   10.392  2062.49   72.189   90.000  1972.64  123.467  2109.16   88.983  540.523   17.068  559.912   11.860 -0.000000 0.000000  1.00 
1 1 1    8    0   14 o   24.298   8.5129   5.7477   3.4107  180.000   4.4415   4.7938   7.0866   4.8536   21.664   11.748   26.931   12.323 0.000000 0.000000  0.24 
1 1 1    8    0   15 o  119.439   6.4273   97.524   10.133  270.000   89.846   14.280  105.310   14.381  114.532   9.4435  124.345   8.7214 0.000000 0.000000  0.60 
1 1 1    8    0   16 o  603.274   8.8248  2448.14   71.339   0.0000  2447.26  100.856  2449.03  100.921  603.165   12.478  603.383   12.482 -0.000000 0.000000  1.00 
1 1 1    8    0   17 o   78.139   6.9549   42.893   6.9652   90.000   40.763   9.7716   45.093   9.9310   75.987   10.083   80.291   9.5819 -0.000000 0.000000  0.31 
1 1 1    8    0   18 o  284.722   6.7525  545.990   25.721   0.0000  552.075   36.400  539.923   36.349  286.317   9.5020  283.126   9.5965 -0.000000 0.000000  0.95 
1 1 1    8    0   19 o  689.520   9.5554  3196.96   88.296   90.000  3216.17  125.024  3177.84  124.714  691.593   13.489  687.448   13.537 -0.000000 0.000000  1.00 
1 1 1    8    0   20 o  394.164   9.1180  1053.52   45.174   0.0000  1026.34   78.186  1067.14   55.346  390.000   14.997  398.329   10.375 0.000000 0.000000  1.00 
1 1 1    8    0   21 o  164.005   7.8713  178.069   16.188  270.000  198.027   28.535  168.598   19.657  170.338   12.650  157.671   9.3707 0.000000 0.000000  0.18 
1 1 1    8    0   22 o  115.421   6.6966   91.194   10.192  360.000   97.180   14.539   85.411   14.291  119.283   9.2135  111.560   9.7205 0.000000 0.000000  0.05 
1 1 1    8    0   23 o  466.214   11.155  1464.15   69.523   90.000  1543.81   99.790  1389.02   96.913  478.597   15.583  453.831   15.966 -0.000000 0.000000  0.96 
1 1 1    8    0   24 o  414.932   9.3483  1175.94   48.828  180.000  1110.89   83.577  1209.64   60.164  405.747   15.407  424.118   10.591 0.000000 0.000000  1.00 
1 1 1    8    0   25 o  327.435   8.5346  716.340   35.424   90.000  743.279   61.158  702.739   43.455  331.776   13.797  323.093   10.049 -0.000000 0.000000  0.99 
1 1 1    8    0   26 o   28.867   10.936   7.9811   5.8578  180.000   9.1987   7.4868   6.0590   9.4062   30.509   15.143   27.224   15.780 0.000000 0.000000  0.59 
1 1 1    8    0   27 o   27.604   10.858   6.1415   5.8299  270.000   10.112   9.6239   3.8400   7.3274   32.220   16.890   22.987   13.648 -0.000000 0.000000  0.58 
1 1 1    8    0   28 o  632.976   11.146  2688.00   89.228  180.000  2733.59  154.610  2665.24  109.259  636.522   18.143  629.430   12.954 -0.000000 0.000000  1.00 
1 1 1    8    0   29 o  253.403   8.2012  428.316   26.402   90.000  452.742   45.387  415.823   32.460  258.533   13.166  248.274   9.7819 -0.000000 0.000000  1.00 
1 1 1    8    0   30 o  132.302   12.709  137.050   17.611  180.000   95.913   30.902  156.840   21.433  112.900   23.078  151.704   10.654 0.000000 0.000000  0.62 
1 1 1    8    0   31 o  212.154   6.8056  304.126   19.274  270.000  299.171   27.073  309.219   27.445  210.388   9.6400  213.919   9.6093 -0.000000 0.000000  0.65 
1 1 1    8    0   32 o   16.972   8.0987  -4.0978   5.4170  360.000  -7.1652   7.6553  -1.0217   7.6662   15.118   10.528   18.826   12.309 0.000000 0.000000  0.23 
1 1 1    8    0   33 f  115.650   7.5625   92.451   11.453   90.000   99.948   16.101   84.772   16.295  120.697   10.109  110.602   11.251 -0.000000 0.000000  0.59 
1 1 1    8    0   34 o  667.732   11.790  3051.43   99.145  ?   2907.07  170.204  3125.57  121.976  654.616   19.423  680.848   13.368 0.000000 0.000000     ? 
1 1 1    8    0   35 o   28.042   11.096   6.7373   6.5293  ?    9.9935   8.9038   2.9490   9.6036   31.799   16.357   24.285   14.997 -0.000000 0.000000     ? 
1 1 1    8    0   36 o  103.994   9.9663   75.607   12.348  ?    73.208   15.065   80.519   21.558  102.440   11.317  105.548   16.409 0.000000 0.000000     ? 
1 1 1    8    0   37 o  238.210   8.3873  380.272   25.199  ?   401.631   43.858  369.746   30.789  242.697   13.570  233.725   9.8612 0.000000 0.000000     ? 
1 1 1    8    0   38 o  458.978   7.9674  1423.91   48.980  ?   1414.25   68.857  1433.80   69.688  457.410   11.239  460.547   11.297 -0.000000 0.000000     ? 
1 1 1    8    0   39 o  154.184   8.3516  159.111   16.575  ?   146.064   20.798  181.820   27.439  145.933   10.760  162.434   12.776 0.000000 0.000000     ? 
1 1 1    8    0   40 o   38.158   12.550   14.918   7.5066  ?    17.415   8.9042   8.7845   13.957   43.707   16.308   32.608   19.081 -0.000000 0.000000     ? 
1 1 1    8    0   41 o   33.586   12.619   10.800   7.2129  ?    11.658   13.377   10.449   8.5647   34.936   19.384   32.236   16.162 0.000000 0.000000     ? 
1 1 1    8    0   42 o   64.961   12.932   40.672   9.7163  ?    23.590   17.659   48.088   11.636   47.823   23.338   82.098   11.147 0.000000 0.000000     ? 
1 1 1    8    0   43 o  282.992   7.1492  544.309   27.043  ?   523.157   37.542  567.122   38.987  277.257   10.126  288.728   10.095 -0.000000 0.000000     ? 
1 1 1    8    0   44 o  176.351   7.1769  214.363   16.747  ?   193.901   24.074  233.553   23.313  167.820   10.798  184.883   9.4577 0.000000 0.000000     ? 
1 1 1    8    0   45 o   27.054   11.012   4.9050   6.6074  ?    11.199   10.282   0.4782   8.6236   33.178   17.440   20.931   13.450 0.000000 0.000000     ? 
1 1 1    8    0   46 o   70.956   11.037   40.417   8.9146  ?    33.630   13.617   45.506   11.793   62.832   18.581   79.080   11.917 0.000000 0.000000     ? 
1 1 1    8    0   47 o   28.770   12.300   3.5790   7.6073  ?    0.3574   8.7697   13.373   15.291   20.938   13.496   36.602   20.568 -0.000000 0.000000     ? 
1 1 1    8    0   48 o   21.287   9.8402  -1.1975   7.1586  ?    3.1555   8.6752 -10.4869   12.673   23.067   14.248   19.507   13.576 0.000000 0.000000     ? 
1 1 1    8    0   49 o   14.192   7.3009 -11.9407   5.4714  ?  -11.6594   6.2383 -12.8783   11.390   11.127   8.0419   17.256   12.188 -0.000000 0.000000     ? 
1 1 1    8    0   50 o   28.064   10.483   6.6116   6.5288  ?    13.644   8.3857  -4.2112   10.403   36.492   16.208   19.636   13.300 -0.000000 0.000000     ? 
1 1 1    8    0   51 o   39.299   13.346   15.297   8.4133  ?    9.5863   10.903   23.700   13.226   30.686   17.318   47.911   20.311 0.000000 0.000000     ? 
1 1 1    8    0   52 o   20.133   9.3300  -1.1471   6.2872  ?    2.8865   9.4076  -4.4028   8.4518   23.107   14.518   17.159   11.723 -0.000000 0.000000     ? 
1 1 1    8    0   53 o  145.277   24.091  236.742   37.097  ?   280.143   45.723  153.128   63.464  190.774   18.252   99.781   44.592 0.000000 0.000000     ? 
1 1 1    8    0   54 o   51.896   12.840   26.419   8.2034  ?    29.267   11.396   23.357   11.818   56.756   17.161   47.035   19.105 -0.000000 0.000000     ? 
1 1 1    8    0   55 o   31.565   12.255   11.381   7.4951  ?    14.176   11.134   9.0637   10.135   34.485   18.143   28.646   16.478 0.000000 0.000000     ? 
1 1 1    8    0   56 o   14.243   7.1904 -12.2351   6.2387  ?   -6.3858   8.4306 -19.3152   9.2753   15.781   11.003   12.705   9.2599 -0.000000 0.000000     ? 
1 1 1    8    0   57 o   16.367   8.0868  -6.7467   6.5552  ?   -9.7266   9.3159  -3.8242   9.2256   15.201   10.790   17.533   12.049 0.000000 0.000000     ? 
1 1 1    8    1    0 o   79.663   10.191   46.828   9.6777  180.000   53.800   13.733   39.951   13.640   86.943   12.533   72.384   16.073 -0.000000 0.000000  0.92 
1 1 1    8    1    1 o  770.185   9.3306  4003.23   94.489  168.300  3895.48  148.088  4077.23  122.716  761.250   14.503  779.119   11.743 -17.86859 18.66120  0.98 
1 1 1    8    1    2 o  232.616   6.3876  363.276   19.915  168.200  381.475   28.305  345.433   28.027  238.391   8.8520  226.842   9.2113 11.54929 12.77525  0.89 
1 1 1    8    1    3 o  485.505   9.1237  1591.62   51.394  233.500  1568.88  102.556  1599.25   59.389  482.928   15.833  488.082   9.0717 -5.153473 18.24742  0.99 
1 1 1    8    1    4 o  274.853   6.0318  509.960   21.753  328.700  492.994   34.246  521.436   28.164  270.971   9.4223  278.736   7.5332 -7.764893 12.06353  0.88 
1 1 1    8    1    5 o  470.770   6.7583  1498.34   40.229  182.800  1457.68   69.196  1519.10   49.443  465.809   11.075  475.731   7.7485 -9.922424 13.51665  0.96 
1 1 1    8    1    6 o  510.851   7.3785  1759.86   49.539  339.500  1718.79   77.822  1787.85   64.235  505.730   11.473  515.972   9.2816 -10.24216 14.75698  0.95 
1 1 1    8    1    7 o  477.125   7.8157  1529.79   50.014   45.500  1502.59   70.401  1557.51   71.063  472.839   11.101  481.412   11.005 -8.572876 15.63137  0.90 
1 1 1    8    1    8 o  253.004   5.0084  432.467   16.779  233.700  410.850   25.504  448.965   22.281  247.372   7.6866  258.636   6.4226 -11.26370 10.01672  0.89 
1 1 1    8    1    9 o  341.474   5.3045  780.710   24.062  225.400  767.386   31.769  798.638   36.851  338.092   7.0055  344.856   7.9669 -6.763458 10.60890  0.94 
1 1 1    8    1   10 f  538.206   7.5714  1953.11   53.555  192.600  1920.63   84.292  1975.09   69.351  534.298   11.762  542.114   9.5375 -7.816040 15.14287  0.98 
1 1 1    8    1   11 f  517.440   5.7475  1798.42   39.890   94.200  1809.50   56.483  1787.39   56.343  519.031   8.1133  515.848   8.1432 3.183105 11.49508  0.98 
1 1 1    8    1   12 o  436.051   5.7784  1279.48   33.443   30.200  1293.38   44.344  1261.15   50.929  438.854   7.5334  433.248   8.7640 5.606445 11.55681  0.94 
1 1 1    8    1   13 o  649.020   7.0140  2834.10   60.436  124.200  2819.26   92.163  2845.30   80.050  647.407   10.613  650.633   9.1727 -3.225769 14.02792  0.99 
1 1 1    8    1   14 o   99.381   4.4704   66.315   5.9579  318.200   64.744   8.4149   67.894   8.4366   98.200   6.3888  100.562   6.2547 -2.362732 8.940774  0.72 
1 1 1    8    1   15 o  336.026   4.9240  758.128   22.192  256.700  765.669   31.429  750.629   31.341  337.694   6.9387  334.358   6.9884 3.336029 9.848029  0.98 
1 1 1    8    1   16 o  367.989   5.4402  906.669   26.594  217.700  928.456   40.737  890.488   35.107  371.799   8.1688  364.179   7.1871 7.619995 10.88040  0.93 
1 1 1    8    1   17 f  110.091   4.5165   81.368   6.6684  220.800   82.670   9.4147   80.057   9.4464  110.976   6.3249  109.206   6.4490 1.769463 9.032938  0.12 
1 1 1    8    1   18 o  286.648   4.7635  551.529   18.315  301.800  549.525   25.894  553.536   25.908  286.126   6.7471  287.169   6.7261 -1.043030 9.527047  0.68 
1 1 1    8    1   19 o  320.071   5.2840  688.427   22.453  264.000  693.030   29.757  682.342   34.213  321.336   6.9041  318.806   8.0010 2.530029 10.56804  0.69 
1 1 1    8    1   20 o  262.427   5.7533  461.680   19.114   39.500  460.352   23.420  464.329   33.078  261.907   6.6666  262.948   9.3787 -1.040131 11.50667  0.78 
1 1 1    8    1   21 o  154.977   5.2380  161.508   10.859   94.400  148.098   15.367  174.886   15.348  148.533   7.7134  161.421   7.0887 -12.88708 10.47598  0.61 
1 1 1    8    1   22 o  259.934   5.4585  453.652   19.022  166.900  436.633   26.859  470.779   26.944  255.038   7.8515  264.831   7.5852 -9.793167 10.91704  0.92 
1 1 1    8    1   23 o  625.188   8.2821  2638.43   68.061  231.800  2688.07   88.346  2565.96  106.750  632.589   10.412  617.788   12.883 14.80029 16.56426  0.98 
1 1 1    8    1   24 o  140.195   4.9963  132.427   9.2878   51.700  128.383   14.134  135.500   12.322  138.296   7.6194  142.095   6.4650 -3.799362 9.992587  0.06 
1 1 1    8    1   25 o  271.999   5.1791  498.241   18.687   99.600  485.423   28.431  507.989   24.795  268.889   7.8831  275.109   6.7194 -6.220459 10.35824  0.88 
1 1 1    8    1   26 o  231.136   5.7643  359.630   16.891  177.400  361.472   20.769  356.033   29.030  232.061   6.6726  230.211   9.4014 1.850418 11.52866  0.79 
1 1 1    8    1   27 o  713.106   6.9165  3416.84   66.155  257.000  3436.56   93.719  3397.26   93.397  715.158   9.7702  711.053   9.7927 4.104187 13.83306  0.98 
1 1 1    8    1   28 o  267.279   4.8356  479.595   17.336  143.300  478.116   24.514  481.075   24.519  266.867   6.8484  267.692   6.8288 -0.8252258 9.671200  0.93 
1 1 1    8    1   29 o  207.997   4.7328  290.476   13.204  220.900  293.183   18.720  287.796   18.625  208.962   6.6791  207.032   6.7072 1.929703 9.465603  0.68 
1 1 1    8    1   30 o  175.996   4.7802  207.970   11.284  327.600  205.606   15.893  210.372   16.023  174.988   6.7714  177.005   6.7491 -2.017029 9.560471  0.44 
1 1 1    8    1   31 o  254.675   4.8399  435.694   16.524   68.200  417.050   23.265  454.673   23.473  249.170   6.9610  260.180   6.7263 -11.01028 9.679853  0.90 
1 1 1    8    1   32 o  281.283   4.9309  531.510   18.600  110.900  517.656   26.215  545.554   26.394  277.588   7.0409  284.979   6.9051 -7.391205 9.861814  0.94 
1 1 1    8    1   33 o  129.413   5.8350  108.980   9.7444  196.900  125.894   16.639  100.151   12.022  136.767   9.0703  122.060   7.3428 14.70686 11.66993  0.89 
1 1 1    8    1   34 o   69.334   9.0701   27.760   7.6142  ?    48.332   14.969   20.580   8.8436   84.541   13.201   54.127   12.442 30.41360 18.14026     ? 
1 1 1    8    1   35 o   87.167   8.6915   52.169   8.1539  ?    52.154   17.304   52.173   9.2446   86.295   15.520   88.038   7.8288 -1.742821 17.38295     ? 
1 1 1    8    1   36 o  250.737   6.3942  423.504   21.014  ?   426.257   33.528  421.722   26.968  251.260   9.9485  250.213   8.0357 1.047684 12.78849     ? 
1 1 1    8    1   37 o  283.475   5.3295  538.721   20.107  ?   520.854   26.629  562.417   30.666  278.102   7.1389  288.847   7.9153 -10.74518 10.65908     ? 
1 1 1    8    1   38 o  105.934   6.3589   75.863   8.5849  ?    75.814   14.621   75.889   10.606  105.779   10.305  106.090   7.4532 -0.3110504 12.71774     ? 
1 1 1    8    1   39 o  147.837   5.6626  147.624   11.227  ?   151.167   16.005  144.191   15.752  149.587   7.9770  146.086   8.0390 3.500595 11.32511     ? 
1 1 1    8    1   40 o  124.952   5.4025  104.302   8.9981  ?    94.915   11.941  116.634   13.687  118.537   7.5106  131.368   7.7678 -12.83120 10.80498     ? 
1 1 1    8    1   41 o  110.977   5.2485   83.332   7.7931  ?    91.008   11.118   75.918   10.926  116.037   7.1436  105.916   7.6912 10.12096 10.49694     ? 
1 1 1    8    1   42 o  145.964   4.9840  144.202   9.7525  ?   138.784   13.788  149.627   13.796  143.195   7.1788  148.733   6.9156 -5.537476 9.967969     ? 
1 1 1    8    1   43 o   25.028   7.3441  -0.1996   4.3305  ?    4.3291   6.1110  -4.7678   6.1377   29.469   11.197   20.587   9.5057 8.882294 14.68812     ? 
1 1 1    8    1   44 o   48.561   8.1236   16.988   5.2424  ?    20.109   7.4390   13.908   7.3889   53.089   10.814   44.034   12.125 9.055279 16.24722     ? 
1 1 1    8    1   45 o   80.268   5.9760   44.058   6.4299  ?    42.262   9.0858   45.860   9.1008   78.598   8.6184   81.937   8.2809 -3.338570 11.95199     ? 
1 1 1    8    1   46 o  113.673   6.5355   89.800   9.4355  ?    91.744   11.693   86.171   15.976  115.950   7.5183  111.397   10.692 4.553528 13.07094     ? 
1 1 1    8    1   47 o   28.681   8.0857   1.7325   5.1663  ?    7.1793   6.8564  -5.4219   7.8581   33.880   12.026   23.482   10.811 10.39830 16.17130     ? 
1 1 1    8    1   48 o   34.785   9.4463   6.5849   6.1748  ?    7.8073   7.9808   4.7619   9.7464   35.456   12.925   34.115   13.780 1.341106 18.89254     ? 
1 1 1    8    1   49 o   27.138   7.9042   2.0517   4.6845  ?    3.5791   6.2898   0.1491   7.0198   28.333   11.194   25.943   11.163 2.390417 15.80849     ? 
1 1 1    8    1   50 o   25.898   7.7777   0.5182   4.6602  ?    3.0995   7.3262  -1.2361   6.0396   29.044   11.867   22.751   10.057 6.292625 15.55534     ? 
1 1 1    8    1   51 o   67.847   7.2644   32.614   6.5597  ?    31.649   8.7026   33.884   9.9821   66.902   9.6980   68.792   10.818 -1.889458 14.52887     ? 
1 1 1    8    1   52 o   26.873   7.6629   2.8331   4.3509  ?    4.8869   5.7960   0.1815   6.5856   28.907   10.924   24.839   10.749 4.068348 15.32583     ? 
1 1 1    8    1   53 o  100.487   9.8606   71.919   12.686  ?    59.111   15.385   99.132   22.425   88.425   12.971  112.548   14.855 -24.12353 19.72125     ? 
1 1 1    8    1   54 o   20.990   6.6489  -4.3577   4.2560  ?    2.5700   5.9871 -11.4344   6.0511   25.820   10.659   16.161   7.9514 9.658945 13.29780     ? 
1 1 1    8    1   55 o   41.437   8.8787   14.037   5.3864  ?    15.549   7.6052   12.514   7.6299   43.598   12.410   39.275   12.701 4.322906 17.75744     ? 
1 1 1    8    1   56 o   56.534   8.5982   26.170   6.3306  ?    23.878   8.8559   28.565   9.0530   53.595   12.542   59.473   11.765 -5.877712 17.19643     ? 
1 1 1    8    1   57 o   29.521   8.4524   5.8560   5.2290  ?    7.2289   7.3470   4.4467   7.4438   30.928   12.137   28.113   11.768 2.815258 16.90480     ? 
1 1 1    8    2    0 o   94.307   7.8787   61.779   8.9993   0.0000   63.201   15.576   61.067   11.026   94.457   12.994   94.157   8.9140 -0.000000 0.000000  0.12 
1 1 1    8    2    1 o  481.759   6.3841  1558.03   41.252  340.800  1570.32   58.446  1545.84   58.232  483.652   9.0095  479.866   9.0473 3.787018 12.76813  0.99 
1 1 1    8    2    2 o  219.197   4.8400  323.276   14.075   57.700  328.494   18.664  316.396   21.431  221.263   6.2889  217.131   7.3587 4.132339 9.679920  0.91 
1 1 1    8    2    3 o  301.730   5.7787  606.623   22.073  251.500  624.564   38.418  597.783   26.968  304.994   9.3912  298.467   6.7365 6.527374 11.55747  0.60 
1 1 1    8    2    4 f  303.902   5.8172  619.088   22.357  132.900  622.610   38.771  617.334   27.364  304.501   9.4927  303.302   6.7264 1.198303 11.63431  0.92 
1 1 1    8    2    5 o  648.436   6.9885  2827.33   60.153  249.800  2800.52   91.687  2847.60   79.704  645.664   10.587  651.209   9.1251 -5.545349 13.97693  0.96 
1 1 1    8    2    6 o  162.801   4.3857  177.865   9.5767  317.300  176.665   13.544  179.065   13.543  162.252   6.2235  163.350   6.1811 -1.098969 8.771446  0.91 
1 1 1    8    2    7 o  641.607   7.4251  2766.26   63.899   97.100  2778.11   90.446  2754.45   90.288  642.981   10.487  640.234   10.514 2.747192 14.85023  0.98 
1 1 1    8    2    8 o  437.617   6.1688  1286.23   36.207  207.400  1265.42   51.023  1307.34   51.387  434.048   8.7640  441.185   8.6838 -7.137146 12.33753  0.94 
1 1 1    8    2    9 o  314.764   4.8192  665.086   20.339  126.900  689.306   28.921  641.385   28.609  320.438   6.7288  309.090   6.9008 11.34708 9.638364  0.94 
1 1 1    8    2   10 o  554.591   5.9447  2066.11   44.220  252.700  2080.46   62.654  2051.87   62.420  556.511   8.3937  552.671   8.4204 3.839722 11.88938  0.98 
1 1 1    8    2   11 o  506.376   6.1457  1722.53   41.316   29.600  1721.33   54.662  1724.12   63.104  506.236   8.0502  506.517   9.2883 -0.2816467 12.29139  0.93 
1 1 1    8    2   12 o  314.752   5.1992  662.846   21.741   23.100  648.307   28.684  682.473   33.328  310.737   6.8821  318.767   7.7950 -8.030884 10.39836  0.98 
1 1 1    8    2   13 o  528.260   6.2827  1877.42   44.058  328.600  1889.18   58.373  1861.86   67.161  530.266   8.2072  526.254   9.5147 4.012085 12.56537  0.97 
1 1 1    8    2   14 o  208.075   4.8812  290.975   13.482   34.400  292.451   17.854  289.017   20.565  208.709   6.3778  207.441   7.3912 1.267670 9.762451  0.36 
1 1 1    8    2   15 o  577.683   6.5647  2238.99   50.349   66.900  2218.13   66.477  2267.06   77.108  574.611   8.6252  580.756   9.8988 -6.145020 13.12940  0.97 
1 1 1    8    2   16 o  149.842   4.4568  150.714   8.9573  332.600  151.115   12.677  150.313   12.658  150.041   6.2991  149.642   6.3066 0.3990173 8.913586  0.41 
1 1 1    8    2   17 o  766.028   7.2172  3944.43   74.154  124.700  3923.14  104.706  3965.86  105.035  763.953   10.218  768.104   10.195 -4.151367 14.43444  0.98 
1 1 1    8    2   18 o  407.523   5.2607  1114.91   28.755  289.000  1111.39   40.655  1118.43   40.677  406.880   7.4495  408.167   7.4299 -1.286835 10.52131  0.97 
1 1 1    8    2   19 o   80.278   4.8241   43.564   5.1322   69.900   35.698   7.2351   51.531   7.2812   72.926   7.3968   87.630   6.1947 -14.70457 9.648149  0.73 
1 1 1    8    2   20 o   78.605   5.1869   41.748   5.3878   58.400   43.223   7.1097   39.758   8.2572   80.253   6.6049   76.957   7.9995 3.296242 10.37381  0.87 
1 1 1    8    2   21 o  122.045   5.5274   98.710   8.5631  321.300  103.908   14.898   96.145   10.464  124.396   8.9288  119.694   6.5181 4.701996 11.05482  0.56 
1 1 1    8    2   22 o  521.498   6.7123  1826.43   46.951   92.400  1820.62   66.469  1832.22   66.328  520.668   9.5177  522.328   9.4673 -1.660217 13.42452  0.95 
1 1 1    8    2   23 o  582.044   6.6579  2282.24   51.426  319.900  2327.53   68.325  2223.04   78.107  588.788   8.6516  575.301   10.122 13.48682 13.31572  0.97 
1 1 1    8    2   24 o  181.788   4.9824  222.272   12.034  294.900  218.283   18.230  225.353   16.021  180.329   7.5372  183.247   6.5183 -2.918381 9.964791  0.75 
1 1 1    8    2   25 o  190.174   5.0334  243.956   12.689  100.500  234.515   19.280  251.169   16.854  186.898   7.6910  193.451   6.4954 -6.552124 10.06684  0.87 
1 1 1    8    2   26 o  386.453   5.2091  1002.64   27.001  100.600  1004.44   38.237  1000.85   38.135  386.798   7.3701  386.108   7.3635 0.6903076 10.41821  0.94 
1 1 1    8    2   27 o   55.535   7.4338   21.531   5.3469  166.300   28.400   7.5947   14.781   7.5290   65.025   8.7078   46.044   12.051 18.98083 14.86762  0.91 
1 1 1    8    2   28 o  312.787   5.3507  657.466   22.211  107.100  653.629   33.916  660.348   29.391  311.958   8.1055  313.617   6.9871 -1.659210 10.70133  0.84 
1 1 1    8    2   29 o  356.305   5.5226  853.305   26.120   14.900  849.107   39.860  856.464   34.579  355.495   8.3595  357.115   7.2191 -1.620544 11.04520  0.67 
1 1 1    8    2   30 o  223.620   4.7975  335.712   14.385  336.400  347.786   20.492  323.982   20.198  227.586   6.7129  219.653   6.8556 7.932388 9.594930  0.85 
1 1 1    8    2   31 o  236.773   4.8278  376.568   15.332  344.900  376.155   21.708  376.980   21.658  236.643   6.8392  236.903   6.8158 -0.2608337 9.655552  0.94 
1 1 1    8    2   32 o  305.943   4.9898  628.841   20.476   70.900  626.621   28.944  631.064   28.971  305.402   7.0658  306.484   7.0475 -1.082031 9.979608  0.96 
1 1 1    8    2   33 o  241.337   4.8310  391.437   15.635   30.100  400.287   22.139  382.630   22.085  244.064   6.7629  238.610   6.9005 5.453445 9.661948  0.81 
1 1 1    8    2   34 o  412.900   5.8091  1147.31   31.842  ?   1148.38   42.136  1145.90   48.619  413.221   7.6023  412.579   8.7857 0.6414795 11.61825     ? 
1 1 1    8    2   35 o   52.734   8.0076   19.326   5.4472  ?    20.848   8.3842   18.214   7.1656   54.488   11.813   50.979   10.814 3.508472 16.01522     ? 
1 1 1    8    2   36 o  113.481   6.9187   89.357   10.174  ?    98.881   13.263   75.741   15.859  121.146   8.1622  105.816   11.174 15.33039 13.83744     ? 
1 1 1    8    2   37 o   90.223   6.1661   56.072   7.2896  ?    62.053   9.6845   48.254   11.072   95.962   7.5241   84.483   9.7711 11.47849 12.33230     ? 
1 1 1    8    2   38 o  280.332   5.9532  523.209   21.219  ?   554.097   36.822  507.852   25.963  286.150   9.5938  274.514   7.0514 11.63577 11.90640     ? 
1 1 1    8    2   39 o  163.191   4.8781  179.604   10.677  ?   178.671   15.137  180.528   15.063  162.764   6.9335  163.617   6.8635 -0.8530273 9.756105     ? 
1 1 1    8    2   40 o   81.146   6.6142   44.939   7.1466  ?    39.327   10.211   50.328   10.006   76.083   10.006   86.209   8.6533 -10.12560 13.22845     ? 
1 1 1    8    2   41 o   82.116   6.3654   46.999   6.8120  ?    38.964   10.349   53.143   9.0490   75.612   10.204   88.619   7.6129 -13.00682 12.73084     ? 
1 1 1    8    2   42 o  104.880   5.7705   74.905   8.0247  ?    72.991   12.223   76.355   10.638  103.597   8.7966  106.163   7.4710 -2.565872 11.54105     ? 
1 1 1    8    2   43 o  119.580   5.1990   97.007   8.3270  ?   103.951   11.880   90.301   11.675  123.823   7.1532  115.337   7.5466 8.486206 10.39803     ? 
1 1 1    8    2   44 o  120.749   5.3888  100.236   8.5543  ?   124.050   12.184   77.084   12.013  135.236   6.7168  106.262   8.4287 28.97478 10.77768     ? 
1 1 1    8    2   45 o  181.808   4.9597  224.785   12.074  ?   241.304   17.165  208.607   16.987  188.500   6.7892  175.117   7.2321 13.38249 9.919471     ? 
1 1 1    8    2   46 o  147.668   5.4283  148.004   10.658  ?   142.569   14.062  155.339   16.337  144.643   7.2480  150.692   8.0829 -6.048477 10.85662     ? 
1 1 1    8    2   47 o   88.308   6.2837   53.511   7.3999  ?    55.463   11.156   51.978   9.8883   89.637   9.2790   86.980   8.4758 2.656715 12.56740     ? 
1 1 1    8    2   48 f   31.499   9.1014   2.3076   6.1083  ?   -1.1059   7.8864   7.4262   9.6572   26.425   11.593   36.574   14.033 -10.14907 18.20273     ? 
1 1 1    8    2   49 o   83.039   6.2192   48.211   6.8492  ?    56.602   9.7322   39.976   9.6409   90.489   8.0185   75.590   9.5089 14.89897 12.43847     ? 
1 1 1    8    2   50 o   55.221   8.7451   21.355   6.2420  ?    32.290   10.357   15.116   7.8224   65.741   12.194   44.700   12.538 21.04101 17.49027     ? 
1 1 1    8    2   51 o   28.924   7.9828   3.3820   4.6543  ?   -0.1106   6.3996   7.3039   6.7814   24.449   10.589   33.400   11.949 -8.950434 15.96553     ? 
1 1 1    8    2   52 o   29.957   8.3002   4.6746   4.9502  ?    6.9675   6.1073   0.2829   8.4521   32.087   11.354   27.827   12.110 4.260103 16.60037     ? 
1 1 1    8    2   53 o   53.206   11.995   23.578   9.3572  ?    23.369   11.442   23.998   16.259   53.495   15.220   52.918   18.544 0.5768013 23.98999     ? 
1 1 1    8    2   54 o   52.381   8.6824   21.695   6.0031  ?    17.996   8.0762   26.262   8.9739   47.150   12.549   57.613   12.002 -10.46215 17.36481     ? 
1 1 1    8    2   55 o   49.198   8.6095   19.804   5.7021  ?    16.494   8.1239   23.018   8.0053   44.551   12.872   53.845   11.437 -9.294247 17.21906     ? 
1 1 1    8    2   56 f   24.441   7.5675  -0.7190   4.9010  ?    4.0659   7.1571  -4.9435   6.7250   28.365   11.675   20.517   9.6310 7.847490 15.13493     ? 
1 1 1    8    2   57 o   26.341   7.8518   3.0853   4.7928  ?    5.3836   6.8969   0.9389   6.6651   28.602   11.578   24.081   10.609 4.520439 15.70356     ? 
1 1 1    8    3    0 o  208.575   6.3313  293.518   17.638  360.000  294.012   24.980  293.027   24.909  208.750   8.9590  208.400   8.9486 -0.000000 0.000000  0.59 
1 1 1    8    3    1 o  327.877   4.8358  721.422   21.266  150.600  730.685   30.124  712.219   30.026  329.976   6.8061  325.778   6.8714 4.198212 9.671580  0.90 
1 1 1    8    3    2 o  376.965   5.2082  955.089   25.506  227.800  959.249   32.315  948.217   41.539  378.090   6.3721  375.839   8.2400 2.251770 10.41642  0.91 
1 1 1    8    3    3 o  373.373   5.4206  931.871   26.890  170.800  908.867   35.466  962.977   41.242  367.994   7.1853  378.751   8.1181 -10.75705 10.84127  0.66 
1 1 1    8    3    4 f  317.597   5.8575  673.984   23.581  355.500  667.497   28.884  686.952   40.836  315.370   6.8282  319.824   9.5194 -4.454163 11.71505  0.78 
1 1 1    8    3    5 o  220.385   5.1993  326.081   15.364  268.200  315.630   21.699  336.588   21.757  216.840   7.4605  223.930   7.2438 -7.089539 10.39862  0.86 
1 1 1    8    3    6 o  339.275   6.3578  777.649   28.304  271.400  750.303   44.527  796.190   36.664  334.186   9.9337  344.363   7.9378 -10.17700 12.71560  0.81 
1 1 1    8    3    7 o  238.271   4.5588  381.059   14.569   34.400  382.506   20.601  379.610   20.607  238.724   6.4338  237.818   6.4603 0.9062653 9.117528  0.77 
1 1 1    8    3    8 o  329.086   5.2599  726.708   22.979  154.300  724.042   30.373  730.277   35.141  328.408   6.8952  329.764   7.9449 -1.355927 10.51972  0.65 
1 1 1    8    3    9 o  312.518   6.1575  649.591   25.346  341.500  623.299   32.587  689.856   40.327  304.637   7.9751  320.399   9.3837 -15.76205 12.31490  0.58 
1 1 1    8    3   10 o  584.508   6.6026  2293.81   51.229   58.200  2311.21   78.422  2280.85   67.661  586.356   9.9712  582.661   8.6576 3.695618 13.20528  0.96 
1 1 1    8    3   11 o  178.549   5.1097  214.068   12.237  177.800  214.346   17.317  213.790   17.295  178.665   7.2262  178.433   7.2263 0.2321930 10.21949  0.92 
1 1 1    8    3   12 o  426.508   5.7153  1220.45   32.365  199.100  1211.24   42.757  1232.81   49.528  424.675   7.5062  428.340   8.6206 -3.664795 11.43055  0.99 
1 1 1    8    3   13 o  329.547   5.3093  733.388   23.191  347.000  757.437   30.824  702.018   35.205  335.849   6.8427  323.244   8.1199 12.60529 10.61862  0.93 
1 1 1    8    3   14 o  449.261   5.4149  1355.59   32.629  231.600  1371.37   46.254  1339.96   46.035  451.866   7.6315  446.656   7.6841 5.210175 10.82984  0.96 
1 1 1    8    3   15 o  593.963   6.1916  2369.83   49.322   32.300  2322.80   69.406  2417.81   70.104  588.005   8.8002  599.920   8.7122 -11.91528 12.38326  0.97 
1 1 1    8    3   16 o  436.836   5.3682  1281.48   31.453  356.100  1268.97   44.430  1294.05   44.532  434.697   7.6202  438.975   7.5632 -4.277618 10.73633  0.97 
1 1 1    8    3   17 o  568.338   6.0547  2169.45   46.152  291.400  2132.63   65.011  2206.86   65.530  563.473   8.6018  573.203   8.5233 -9.730652 12.10938  0.97 
1 1 1    8    3   18 o  452.925   5.4536  1377.20   33.131  151.100  1380.14   46.889  1374.26   46.819  453.408   7.7101  452.441   7.7151 0.9674377 10.90721  0.93 
1 1 1    8    3   19 o  234.433   5.0245  369.091   15.628  168.000  370.362   20.656  367.390   23.900  234.919   6.5554  233.947   7.6165 0.9721527 10.04907  0.72 
1 1 1    8    3   20 o  402.427   5.6591  1090.77   30.220  115.700  1061.52   45.902  1113.15   40.148  397.617   8.6069  407.236   7.3501 -9.618744 11.31824  0.93 
1 1 1    8    3   21 o   92.988   8.1635   61.054   8.3597   15.500   52.960   17.372   63.494   9.5365   88.716   14.599   97.260   7.3102 -8.544327 16.32703  0.78 
1 1 1    8    3   22 o  189.222   7.4344  244.507   14.824  312.700  234.113   33.563  247.026   16.523  186.583   13.411  191.861   6.4205 -5.278778 14.86877  0.87 
1 1 1    8    3   23 o  509.873   6.6522  1745.59   45.490  173.500  1715.88   63.975  1775.97   64.697  505.483   9.4358  514.263   9.3793 -8.780029 13.30434  0.96 
1 1 1    8    3   24 o   36.983   7.4839   9.3781   3.8583  347.200   9.4069   5.0077   9.3360   6.0524   36.809   9.9190   37.156   11.209 -0.3476105 14.96777  0.50 
1 1 1    8    3   25 o  825.706   8.2230  4582.64   90.135  204.200  4592.64  137.755  4575.16  119.192  826.346   12.429  825.066   10.770 1.280029 16.44602  0.99 
1 1 1    8    3   26 o  544.630   6.4371  1993.89   46.542  166.700  1982.72   70.981  2002.31   61.644  543.228   9.7418  546.033   8.4168 -2.805359 12.87417  0.97 
1 1 1    8    3   27 o  120.862   5.2690   97.922   8.4653  257.500   96.935   11.218   99.226   12.901  120.165   6.9601  121.560   7.9125 -1.394257 10.53807  0.78 
1 1 1    8    3   28 o  149.567   5.2169  149.892   10.371  156.000  147.842   13.726  152.618   15.831  148.391   6.8964  150.744   7.8296 -2.352997 10.43374  0.85 
1 1 1    8    3   29 o  390.899   5.2468  1026.24   27.510  179.600  1022.22   38.858  1030.27   38.951  390.132   7.4259  391.666   7.4144 -1.534058 10.49369  0.94 
1 1 1    8    3   30 o  539.315   5.9577  1954.52   43.095  168.700  1976.46   61.101  1932.81   60.791  542.329   8.3997  536.300   8.4510 6.028381 11.91533  0.97 
1 1 1    8    3   31 o  400.980   5.3106  1080.36   28.562  220.700  1075.73   40.339  1085.00   40.447  400.120   7.5164  401.841   7.5043 -1.721130 10.62124  0.96 
1 1 1    8    3   32 o  279.588   5.8640  526.793   21.749  264.600  534.187   28.821  517.012   33.148  281.927   7.6215  277.249   8.9139 4.677704 11.72795  0.84 
1 1 1    8    3   33 o  157.359   4.8795  166.448   10.296  344.100  162.091   14.567  170.798   14.555  155.296   6.9932  159.422   6.8070 -4.125900 9.759094  0.85 
1 1 1    8    3   34 o  177.452   5.2469  211.821   12.362  ?   212.084   16.365  211.471   18.865  177.617   6.8692  177.288   7.9332 0.3279419 10.49389     ? 
1 1 1    8    3   35 o  259.081   5.6220  451.995   19.534  ?   448.217   27.779  455.691   27.475  258.000   8.0272  260.162   7.8736 -2.161957 11.24407     ? 
1 1 1    8    3   36 f  168.127   5.6172  190.515   12.659  ?   187.094   18.133  193.767   17.680  166.638   8.1130  169.616   7.7712 -2.978012 11.23444     ? 
1 1 1    8    3   37 o   64.461   7.8822   28.687   6.5828  ?    22.725   9.1038   35.219   9.5296   56.763   12.312   72.160   9.8459 -15.39613 15.76445     ? 
1 1 1    8    3   38 o  120.794   5.4473   97.702   8.7338  ?   103.366   13.507   93.632   11.450  123.739   8.1380  117.849   7.2433 5.889923 10.89459     ? 
1 1 1    8    3   39 o  305.021   5.4093  627.239   21.901  ?   635.859   33.571  620.852   28.897  306.696   8.1608  303.346   7.1022 3.349457 10.81850     ? 
1 1 1    8    3   40 o   28.786   7.8365   3.1215   4.3762  ?    0.4137   5.9132   6.4007   6.5073   24.665   10.415   32.908   11.712 -8.243071 15.67301     ? 
1 1 1    8    3   41 o   93.799   5.4554   59.612   6.8571  ?    57.141   9.7508   62.030   9.6450   91.851   7.9146   95.746   7.5103 -3.895531 10.91080     ? 
1 1 1    8    3   42 o   26.242   6.2964  -2.2519   3.8220  ?    10.473   5.5598 -13.6530   5.2627   38.492   10.485   13.991   6.9751 24.50135 12.59284     ? 
1 1 1    8    3   43 f  160.439   4.9479  174.414   10.644  ?   181.197   15.191  167.873   14.918  163.520   6.9260  157.359   7.0682 6.160675 9.895881     ? 
1 1 1    8    3   44 o   91.734   5.5550   57.480   6.8074  ?    51.677   9.6363   63.260   9.6180   87.025   8.2554   96.443   7.4352 -9.417206 11.11008     ? 
1 1 1    8    3   45 o   76.904   5.9768   40.483   6.1485  ?    44.298   8.7682   36.793   8.6241   80.529   8.1177   73.278   8.7743 7.250717 11.95351     ? 
1 1 1    8    3   46 o   87.965   6.2950   52.955   7.3774  ?    51.662   9.8281   54.625   11.166   86.843   8.4374   89.088   9.3444 -2.244827 12.59003     ? 
1 1 1    8    3   47 o   42.126   9.3728   12.802   5.8621  ?    10.440   9.8030   14.117   7.3138   40.221   14.369   44.031   12.039 -3.810104 18.74553     ? 
1 1 1    8    3   48 o   75.105   9.7894   42.630   9.4170  ?    59.954   13.464   26.041   13.176   92.179   10.890   58.031   16.271 34.14870 19.57875     ? 
1 1 1    8    3   49 o   25.230   7.6399  -0.0779   4.7037  ?   -2.7523   6.7078   2.5093   6.5975   22.924   10.332   27.537   11.257 -4.613171 15.27989     ? 
1 1 1    8    3   50 f   36.530   8.9983   6.9720   5.5028  ?    15.941   9.3625   2.2386   6.8015   45.676   13.977   27.384   11.337 18.29182 17.99656     ? 
1 1 1    8    3   51 o   18.844   6.2891  -6.0264   4.1528  ?   -6.1933   5.8084  -5.8519   5.9397   18.596   8.7969   19.093   8.9902 -0.4971485 12.57817     ? 
1 1 1    8    3   52 o   68.396   7.0711   33.101   6.3981  ?    30.366   8.2703   37.177   10.098   65.184   9.4591   71.608   10.513 -6.423523 14.14213     ? 
1 1 1    8    3   53 o   74.951   6.4655   40.130   6.4948  ?    38.454   9.1925   41.799   9.1776   73.284   9.3520   76.619   8.9304 -3.335266 12.93101     ? 
1 1 1    8    3   54 o   50.670   8.1662   20.490   5.6560  ?    13.835   8.1494   26.676   7.8563   41.258   13.104   60.082   9.7488 -18.82346 16.33243     ? 
1 1 1    8    3   55 o   43.661   8.0391   15.074   5.4644  ?    4.9049   7.6660   25.577   7.7911   29.916   12.171   57.407   10.506 -27.49044 16.07824     ? 
1 1 1    8    3   56 o   48.105   8.5200   19.194   5.9549  ?    9.7344   8.2712   29.374   8.5802   35.244   13.104   60.966   10.892 -25.72131 17.04002     ? 
1 1 1    8    4    0 o   46.380   8.0616   16.837   4.3422  360.000   18.529   6.1803   15.187   6.1020   49.497   10.600   43.262   12.149 -0.000000 0.000000  0.30 
1 1 1    8    4    1 o  257.578   4.5928  445.248   15.867  355.800  451.362   22.477  439.175   22.401  259.342   6.4616  255.815   6.5286 3.526825 9.185579  0.89 
1 1 1    8    4    2 o  524.909   6.2180  1848.68   43.344  117.400  1839.85   57.333  1860.46   66.219  523.493   8.1653  526.326   9.3800 -2.833435 12.43608  0.97 
1 1 1    8    4    3 f  234.325   4.9026  368.816   15.229  185.500  366.700   23.357  370.381   20.086  233.725   7.4504  234.925   6.3744 -1.199539 9.805195  0.90 
1 1 1    8    4    4 o  344.702   5.3321  800.377   24.359   13.900  779.287   37.182  816.236   32.242  340.682   8.1369  348.722   6.8932 -8.039978 10.66423  0.80 
1 1 1    8    4    5 o  338.635   5.2924  770.415   23.781  257.400  766.029   36.341  773.699   31.449  337.765   8.0216  339.505   6.9061 -1.739288 10.58489  0.92 
1 1 1    8    4    6 o  248.078   4.9616  413.384   16.331  279.400  411.465   24.969  414.819   21.590  247.556   7.5198  248.599   6.4748 -1.043137 9.923216  0.84 
1 1 1    8    4    7 o  425.486   5.7064  1216.51   32.222  195.500  1211.20   49.225  1220.48   42.623  424.630   8.6427  426.342   7.4535 -1.712158 11.41274  0.88 
1 1 1    8    4    8 o  138.380   4.3754  128.581   8.1167   97.600  123.732   11.479  133.430   11.478  135.767   6.3036  140.992   6.0695 -5.224762 8.750702  0.69 
1 1 1    8    4    9 o  216.067   5.2155  313.495   15.115  185.100  313.770   21.374  313.220   21.377  216.162   7.3720  215.972   7.3796 0.1898346 10.43093  0.75 
1 1 1    8    4   10 o  295.663   5.1420  587.494   20.173  249.800  583.532   30.819  590.464   26.683  294.763   7.7952  296.564   6.7081 -1.800964 10.28410  0.93 
1 1 1    8    4   11 o  140.595   4.7257  132.079   8.8368   82.700  137.452   13.510  128.062   11.682  143.074   7.0401  138.117   6.3060 4.956665 9.451380  0.83 
1 1 1    8    4   12 o  272.814   5.0606  499.971   18.328  125.700  498.955   27.978  500.735   24.258  272.543   7.6536  273.084   6.6228 -0.5407104 10.12116  0.66 
1 1 1    8    4   13 o  390.110   5.9350  1022.55   31.055  171.300  1030.46   43.972  1014.68   43.864  391.617   8.3712  388.604   8.4155 3.012604 11.87001  0.96 
1 1 1    8    4   14 o  694.992   7.8153  3248.17   72.849  105.700  3301.72  103.523  3195.63  102.532  700.673   11.015  689.310   11.090 11.36243 15.63067  0.98 
1 1 1    8    4   15 o  421.103   5.7117  1190.84   31.929   75.400  1192.07   48.792  1189.92   42.225  421.249   8.6354  420.957   7.4784 0.2919312 11.42349  0.96 
1 1 1    8    4   16 o  336.401   4.9326  759.768   22.256  109.700  765.658   31.533  753.920   31.418  337.701   6.9615  335.101   6.9901 2.600098 9.865284  0.92 
1 1 1    8    4   17 o  292.616   4.7949  574.718   18.819  207.700  581.805   26.691  567.713   26.536  294.411   6.7592  290.822   6.8029 3.588898 9.589863  0.96 
1 1 1    8    4   18 o  419.185   5.7178  1176.39   31.831  139.200  1156.84   41.999  1202.78   48.794  415.133   7.5427  423.237   8.5953 -8.104004 11.43555  0.94 
1 1 1    8    4   19 o  597.101   6.7072  2395.04   53.168  134.100  2398.90   70.373  2389.90   81.156  597.722   8.7778  596.479   10.144 1.242432 13.41437  0.98 
1 1 1    8    4   20 o  126.169   4.8948  106.904   8.2102  242.900  107.335   10.921  106.344   12.450  126.468   6.4382  125.870   7.3746 0.5978851 9.789535  0.85 
1 1 1    8    4   21 o  425.735   5.7617  1213.82   32.553  191.600  1237.02   50.012  1196.76   42.881  429.228   8.6868  422.243   7.5714 6.984222 11.52330  0.90 
1 1 1    8    4   22 o  288.474   5.9264  564.779   21.553  310.200  540.580   37.129  577.079   26.470  283.708   9.7569  293.240   6.7299 -9.531128 11.85278  0.89 
1 1 1    8    4   23 o  670.484   7.1945  3029.13   64.053  349.200  2949.69   97.047  3090.44   85.262  662.590   10.920  678.377   9.3704 -15.78687 14.38907  0.97 
1 1 1    8    4   24 o  255.683   5.1244  438.424   17.388  133.800  436.087   22.951  441.573   26.641  254.901   6.7127  256.466   7.7446 -1.565460 10.24885  0.81 
1 1 1    8    4   25 o  253.947   4.7601  432.887   16.212   76.400  425.440   22.909  440.359   22.946  251.757   6.7842  256.136   6.6791 -4.379562 9.520243  0.73 
1 1 1    8    4   26 o  167.712   5.0566  188.862   11.256  221.900  188.574   17.199  189.079   14.888  167.588   7.6512  167.837   6.6132 -0.2487030 10.11314  0.50 
1 1 1    8    4   27 o  167.587   11.228  186.726   25.056  318.600  167.103   33.118  212.993   38.316  157.444   15.682  177.730   16.073 -20.28600 22.45590  0.44 
1 1 1    8    4   28 f  513.797   6.2741  1766.94   42.793  309.400  1727.06   56.316  1821.45   65.829  507.028   8.2809  520.566   9.4279 -13.53818 12.54824  0.97 
1 1 1    8    4   29 o  394.891   5.2661  1047.30   27.893  292.100  1055.27   39.490  1039.37   39.402  396.392   7.4275  393.391   7.4674 3.001129 10.53229  0.95 
1 1 1    8    4   30 o  565.667   6.0943  2150.86   46.239   50.100  2150.94   65.386  2150.77   65.397  565.679   8.6177  565.656   8.6195 0.2282715E-01 12.18852  0.96 
1 1 1    8    4   31 o  180.399   4.8226  218.599   11.669   4.5000  219.580   16.477  217.612   16.528  180.806   6.7942  179.992   6.8462 0.8141785 9.645291  0.86 
1 1 1    8    4   32 o  101.706   5.3407   69.523   7.2393  157.100   80.391   10.440   59.456   10.047  109.375   7.1163   94.038   7.9656 15.33703 10.68139  0.47 
1 1 1    8    4   33 o  498.005   6.2362  1672.86   41.226  356.900  1696.57   54.734  1641.76   62.673  502.224   8.1252  493.786   9.4627 8.438354 12.47246  0.96 
1 1 1    8    4   34 o  276.254   5.3677  515.421   19.661  ?   527.494   26.084  499.537   29.918  280.086   6.9432  272.423   8.1879 7.662994 10.73542     ? 
1 1 1    8    4   35 o  146.775   6.5758  150.172   12.349  ?   126.830   19.832  164.953   15.782  137.004   10.792  156.546   7.5163 -19.54149 13.15161     ? 
1 1 1    8    4   36 o  185.641   5.3201  233.751   13.049  ?   221.615   19.978  242.780   17.233  181.335   8.2138  189.947   6.7639 -8.612091 10.64030     ? 
1 1 1    8    4   37 o  164.766   5.6303  183.075   12.438  ?   175.901   17.437  190.507   17.747  161.470   8.0513  168.062   7.8727 -6.592087 11.26069     ? 
1 1 1    8    4   38 o   66.303   6.2711   29.782   5.5639  ?    27.673   7.9152   31.843   7.8226   63.956   9.2270   68.651   8.4954 -4.694889 12.54225     ? 
1 1 1    8    4   39 f  209.660   5.2130  297.066   14.506  ?   294.592   22.124  298.931   19.212  208.791   7.9001  210.529   6.8036 -1.738327 10.42598     ? 
1 1 1    8    4   40 o   33.915   7.9736   7.1716   4.3544  ?    10.065   6.2472   4.4379   6.0727   38.143   11.362   29.687   11.191 8.456573 15.94723     ? 
1 1 1    8    4   41 o   34.039   8.3220   7.2322   4.6320  ?    7.9185   6.4060   6.4802   6.7056   34.903   11.657   33.174   11.881 1.729309 16.64401     ? 
1 1 1    8    4   42 o   93.395   5.4644   59.411   6.8106  ?    52.922   9.6752   65.786   9.5888   88.256   8.1732   98.535   7.2552 -10.27899 10.92877     ? 
1 1 1    8    4   43 o   96.066   5.4432   62.713   7.0128  ?    64.127   9.9494   61.317   9.8860   97.152   7.6352   94.980   7.7600 2.172112 10.88641     ? 
1 1 1    8    4   44 o  103.889   5.3910   73.709   7.4714  ?    64.912   10.554   82.544   10.578   97.564   8.0653  110.214   7.1555 -12.64956 10.78196     ? 
1 1 1    8    4   45 o   76.284   5.9052   39.830   6.0415  ?    40.079   8.6152   39.589   8.4746   76.511   8.3950   76.057   8.3072 0.4534225 11.81037     ? 
1 1 1    8    4   46 f   72.298   6.7094   35.608   6.4616  ?    32.849   8.5480   39.285   9.8701   69.119   9.2203   75.477   9.7495 -6.358582 13.41889     ? 
1 1 1    8    4   47 o   64.648   7.9380   29.757   6.7333  ?    28.710   9.6043   30.770   9.4425   62.932   11.812   66.364   10.608 -3.431973 15.87595     ? 
1 1 1    8    4   48 o  148.740   6.1166  153.238   12.201  ?   150.542   17.077  156.048   17.438  147.411   8.6370  150.068   8.6633 -2.656693 12.23321     ? 
1 1 1    8    4   49 o   52.001   8.6752   20.000   5.9396  ?    23.187   8.9243   17.466   7.9582   55.720   12.273   48.282   12.265 7.438156 17.35048     ? 
1 1 1    8    4   50 o   97.929   5.9555   67.123   7.7460  ?    79.280   11.146   55.769   10.772  106.809   7.7803   89.049   9.0189 17.75967 11.91109     ? 
1 1 1    8    4   51 o   73.824   6.8536   38.752   6.7001  ?    37.904   10.240   39.387   8.8598   72.771   10.491   74.876   8.8217 -2.105057 13.70719     ? 
1 1 1    8    4   52 f   21.536   6.9075  -4.1731   4.3542  ?   -7.7078   5.6859   0.8388   6.7707   17.345   8.3404   25.727   11.013 -8.381783 13.81506     ? 
1 1 1    8    4   53 o   31.247   8.4847   5.6831   5.0759  ?    3.3432   7.5411   7.6214   6.8636   29.127   11.986   33.368   12.012 -4.240742 16.96940     ? 
1 1 1    8    4   54 f   36.232   8.7284   10.170   5.2926  ?    6.0895   8.2033   13.081   6.9272   31.968   12.735   40.496   11.940 -8.527809 17.45674     ? 
1 1 1    8    4   55 o   34.647   8.9464   9.1145   5.3908  ?    10.609   8.0816   7.9166   7.2357   36.441   13.044   32.852   12.248 3.588776 17.89282     ? 
1 1 1    8    4   56 o   26.050   7.8938   1.9968   4.9436  ?    0.9753   7.0930   2.9617   6.8938   25.272   11.044   26.828   11.282 -1.555866 15.78769     ? 
1 1 1    8    5    0 o  310.188   6.7794  647.628   28.142  180.000  660.188   39.944  635.248   39.656  313.189   9.5285  307.186   9.6460 -0.000000 0.000000  0.65 
1 1 1    8    5    1 o  421.268   5.2400  1191.37   29.608  310.700  1182.40   41.825  1200.38   41.919  419.678   7.4301  422.858   7.3908 -3.180176 10.47997  0.94 
1 1 1    8    5    2 o  581.607   6.2760  2275.49   47.426  284.500  2286.41   60.109  2257.46   77.194  583.567   7.6793  579.646   9.9288 3.920471 12.55199  0.95 
1 1 1    8    5    3 o  476.315   5.5207  1523.05   35.266  277.600  1560.60   50.216  1486.51   49.536  482.110   7.7656  470.520   7.8492 11.59039 11.04146  0.95 
1 1 1    8    5    4 o  520.878   5.7487  1821.93   40.163   1.1000  1833.45   56.977  1810.56   56.622  522.514   8.1297  519.241   8.1301 3.273376 11.49740  0.96 
1 1 1    8    5    5 o  559.650   6.8869  2104.76   51.696  200.900  2089.99   73.033  2119.60   73.185  557.679   9.7636  561.621   9.7153 -3.942627 13.77373  0.95 
1 1 1    8    5    6 o   70.777   5.2484   33.640   4.9535   1.3000   38.632   7.1321   28.987   6.8850   75.855   7.0099   65.699   7.8130 10.15629 10.49673  0.76 
1 1 1    8    5    7 o  228.569   5.5715  350.667   16.060  149.800  351.513   27.980  350.251   19.613  228.718   9.1206  228.420   6.4016 0.2980499 11.14295  0.71 
1 1 1    8    5    8 f  502.346   6.1109  1695.97   40.755  262.600  1691.25   62.191  1699.53   53.956  501.670   9.2424  503.023   7.9969 -1.353394 12.22179  0.97 
1 1 1    8    5    9 o  284.446   5.7174  537.983   20.637  314.300  526.938   25.241  560.250   35.838  280.156   6.7172  288.737   9.2538 -8.580811 11.43472  0.73 
1 1 1    8    5   10 o  316.143   5.5805  671.328   23.663  157.100  675.812   33.497  666.862   33.432  317.198   7.8733  315.088   7.9106 2.109894 11.16092  0.94 
1 1 1    8    5   11 o  121.675   4.7800   99.182   7.7174  298.600  100.955   11.860   97.880   10.163  122.605   7.2122  120.744   6.2753 1.861153 9.560096  0.50 
1 1 1    8    5   12 o  496.568   7.2689  1651.44   47.415  334.900  1692.54   75.498  1624.67   60.930  501.512   11.224  491.624   9.2400 9.887878 14.53776  0.96 
1 1 1    8    5   13 o  588.789   6.6395  2330.61   51.894  240.200  2324.20   79.223  2335.42   68.681  587.991   10.045  589.586   8.6848 -1.594910 13.27898  0.97 
1 1 1    8    5   14 o  121.155   4.9294   99.885   7.8758  254.000  107.682   10.491   89.819   11.921  126.660   6.1754  115.651   7.6851 11.00871 9.858851  0.87 
1 1 1    8    5   15 o   49.878   5.5642   16.649   3.6814  359.900   16.318   4.8367   17.104   5.6761   49.297   7.3149   50.460   8.3865 -1.162952 11.12841  0.41 
1 1 1    8    5   16 o  270.597   4.7044  491.515   17.074  253.800  487.098   24.129  495.945   24.164  269.379   6.6780  271.816   6.6279 -2.437256 9.408758  0.94 
1 1 1    8    5   17 o  254.246   5.0611  435.846   17.049  148.600  420.692   25.984  447.302   22.593  250.329   7.7388  258.163   6.5246 -7.833954 10.12218  0.65 
1 1 1    8    5   18 f  491.831   6.0987  1625.35   39.822  213.500  1632.44   52.751  1615.94   60.721  493.122   7.9754  490.540   9.2287 2.581573 12.19738  0.95 
1 1 1    8    5   19 o  500.195   6.1356  1678.09   40.758  315.700  1667.19   53.896  1692.65   62.291  498.341   8.0632  502.050   9.2502 -3.709167 12.27121  0.96 
1 1 1    8    5   20 o  226.691   4.9975  344.986   15.029   4.1000  344.380   23.009  345.436   19.849  226.504   7.5734  226.878   6.5225 -0.3734436 9.994953  0.76 
1 1 1    8    5   21 o  459.554   6.7208  1415.77   39.071  212.000  1425.89   67.737  1410.72   47.830  460.678   10.962  458.430   7.7786 2.247894 13.44165  0.95 
1 1 1    8    5   22 o  405.486   6.3866  1095.81   32.807  204.600  1128.86   57.025  1079.45   40.109  409.944   10.371  401.028   7.4566 8.916473 12.77325  0.94 
1 1 1    8    5   23 o  303.440   4.8830  617.976   19.874  188.500  622.300   28.151  613.679   28.061  304.499   6.8926  302.382   6.9186 2.117432 9.766025  0.82 
1 1 1    8    5   24 o  513.171   6.2537  1769.99   42.593  229.000  1778.21   56.376  1759.06   65.016  514.614   8.1675  511.728   9.4723 2.885681 12.50731  0.94 
1 1 1    8    5   25 o  544.677   5.9531  1992.36   43.491  154.700  1976.55   61.410  2008.27   61.602  542.508   8.4394  546.847   8.3985 -4.339111 11.90619  0.96 
1 1 1    8    5   26 o  107.159   5.6451   77.108   8.1111  113.000   77.195   11.629   77.024   11.319  107.217   8.0864  107.102   7.8792 0.1154175 11.29030  0.59 
1 1 1    8    5   27 o  212.943   5.1134  305.088   14.442  346.500  300.131   22.045  308.815   19.115  211.406   7.7743  214.481   6.6444 -3.075211 10.22679  0.64 
1 1 1    8    5   28 o  204.276   5.7948  282.643   15.016  147.800  287.597   18.536  273.184   25.613  206.962   6.6771  201.590   9.4728 5.372192 11.58953  0.89 
1 1 1    8    5   29 o  285.550   5.3235  550.933   20.140  175.300  570.848   26.764  524.937   30.580  291.572   6.8436  279.529   8.1561 12.04312 10.64695  0.93 
1 1 1    8    5   30 o  613.333   6.3568  2529.51   52.294  154.000  2554.52   74.160  2504.77   73.750  616.352   8.9705  610.314   9.0092 6.037720 12.71361  0.96 
1 1 1    8    5   31 o  362.919   5.1632  884.917   25.133  184.100  887.957   35.598  881.894   35.490  363.541   7.3005  362.297   7.3032 1.243561 10.32637  0.97 
1 1 1    8    5   32 o  295.722   4.9471  587.713   19.621   86.100  597.342   27.807  578.165   27.691  298.138   6.9536  293.306   7.0387 4.832275 9.894238  0.93 
1 1 1    8    5   33 f   69.678   7.3480   32.693   6.2089  242.500   16.833   8.1266   54.936   9.6235   48.982   12.367   90.374   7.9390 -41.39205 14.69609  0.81 
1 1 1    8    5   34 o  240.456   5.2163  389.213   16.679  ?   390.632   22.202  387.375   25.269  241.010   6.8681  239.902   7.8530 1.108734 10.43263     ? 
1 1 1    8    5   35 o  235.633   5.9452  371.164   17.640  ?   382.699   31.027  365.655   21.442  238.131   9.7140  233.135   6.8570 4.995926 11.89040     ? 
1 1 1    8    5   36 o  138.566   5.2736  128.740   9.7126  ?   133.552   14.881  125.169   12.820  140.777   7.8812  136.356   7.0093 4.420959 10.54718     ? 
1 1 1    8    5   37 o  172.245   5.2560  199.815   12.010  ?   198.643   15.835  201.402   18.428  171.716   6.8750  172.774   7.9520 -1.057434 10.51193     ? 
1 1 1    8    5   38 o  181.667   4.8244  222.611   11.745  ?   211.868   16.629  233.305   16.590  177.267   6.9936  186.067   6.6476 -8.799973 9.648888     ? 
1 1 1    8    5   39 o  351.891   5.5902  838.883   26.103  ?   822.912   39.726  851.018   34.627  348.727   8.4930  355.055   7.2710 -6.328033 11.18032     ? 
1 1 1    8    5   40 o  170.643   4.8758  196.622   11.159  ?   198.541   15.902  194.760   15.663  171.460   6.9144  169.827   6.8763 1.634033 9.751509     ? 
1 1 1    8    5   41 o  200.494   5.2297  271.925   13.941  ?   270.970   18.519  273.175   21.178  200.207   6.8962  200.780   7.8638 -0.5735474 10.45934     ? 
1 1 1    8    5   42 o   59.652   6.8324   24.810   5.3064  ?    22.364   7.6550   27.072   7.3624   56.254   10.532   63.049   8.7060 -6.794941 13.66476     ? 
1 1 1    8    5   43 o   72.928   8.6743   40.093   7.7939  ?    25.629   11.791   51.317   10.387   59.187   14.871   86.669   8.9349 -27.48177 17.34856     ? 
1 1 1    8    5   44 o   23.412   6.7755  -1.2542   3.9268  ?   -8.2213   5.7033   5.0254   5.4146   17.418   8.3700   29.405   10.657 -11.98689 13.55104     ? 
1 1 1    8    5   45 o   27.989   7.5682   3.0519   4.2301  ?   -1.0605   6.0775   6.9165   5.8915   23.325   10.207   32.653   11.177 -9.327629 15.13638     ? 
1 1 1    8    5   46 o  131.754   5.5546  118.759   9.7195  ?   119.860   12.913  117.319   14.763  132.636   7.2585  130.872   8.4100 1.763794 11.10915     ? 
1 1 1    8    5   47 o   78.340   7.1315   43.579   7.3134  ?    33.738   10.501   52.847   10.191   69.203   11.313   87.478   8.6856 -18.27514 14.26297     ? 
1 1 1    8    5   48 o   26.873   8.0559  -0.6416   5.3390  ?   -6.0511   7.5702   4.7121   7.5310   22.398   10.416   31.349   12.292 -8.950388 16.11170     ? 
1 1 1    8    5   49 o   62.493   7.6320   27.594   6.1627  ?    36.066   9.4519   21.329   8.1280   71.448   9.8629   53.539   11.650 17.90961 15.26408     ? 
1 1 1    8    5   50 o   34.536   8.6273   7.8940   4.9782  ?    9.3718   7.4062   6.6762   6.7236   36.575   12.532   32.497   11.861 4.078690 17.25465     ? 
1 1 1    8    5   51 o   65.736   7.6789   31.810   6.5374  ?    29.295   9.7015   33.901   8.8479   62.400   12.027   69.071   9.5503 -6.671253 15.35779     ? 
1 1 1    8    5   52 o   26.096   7.1595   0.0762   4.3691  ?    8.3930   6.1022  -8.6723   6.2585   34.146   11.376   18.046   8.6959 16.09969 14.31891     ? 
1 1 1    8    5   53 o   32.826   9.2420   5.9156   6.1039  ?    4.8555   8.3745   7.1171   8.9153   31.445   12.748   34.208   13.385 -2.763264 18.48400     ? 
1 1 1    8    5   54 o   41.327   8.9347   13.899   5.4436  ?    12.222   8.2547   15.190   7.2412   39.122   13.231   43.532   12.010 -4.409805 17.86937     ? 
1 1 1    8    5   55 o   25.139   7.6941   1.2040   4.7747  ?    0.5774   6.9774   1.7558   6.5480   24.912   10.918   25.366   10.844 -0.4538288 15.38817     ? 
1 1 1    8    5   56 o   59.474   8.0551   28.831   6.2370  ?    35.863   8.9082   22.070   8.7352   68.426   9.7061   50.522   12.858 17.90363 16.11024     ? 
1 1 1    8    6    0 o   58.351   7.4039   25.109   5.1649  360.000   28.335   7.2710   21.823   7.3381   63.071   9.1571   53.630   11.637 0.000000 0.000000  0.89 
1 1 1    8    6    1 o  252.293   4.5804  427.296   15.496  178.200  415.563   21.869  439.129   21.962  248.811   6.5528  255.774   6.4017 -6.963074 9.160863  0.97 
1 1 1    8    6    2 o  320.009   5.6562  683.108   22.013  253.200  676.850   26.052  698.729   41.160  317.557   6.1164  322.461   9.5164 -4.904510 11.31250  0.93 
1 1 1    8    6    3 f  303.466   5.4871  618.498   22.332  251.500  607.216   31.582  629.782   31.582  300.695   7.8304  306.238   7.6888 -5.543884 10.97416  0.74 
1 1 1    8    6    4 o  575.226   6.5142  2216.78   49.760  329.800  2177.81   65.623  2269.48   76.326  569.369   8.5929  581.082   9.7928 -11.71234 13.02835  0.93 
1 1 1    8    6    5 o  506.634   6.1571  1727.47   41.401  211.000  1703.27   63.066  1745.79   54.883  503.443   9.3394  509.825   8.0259 -6.381531 12.31418  0.96 
1 1 1    8    6    6 o  453.416   5.4114  1380.68   32.910  307.500  1379.89   46.560  1381.46   46.524  453.287   7.6580  453.546   7.6477 -0.2589111 10.82278  0.98 
1 1 1    8    6    7 o  404.057   5.6238  1101.50   30.128  101.300  1061.92   45.780  1131.73   40.016  397.576   8.5848  410.538   7.2669 -12.96274 11.24754  0.96 
1 1 1    8    6    8 o  239.288   5.2664  384.490   16.902  301.800  390.166   24.007  378.912   23.800  241.040   7.4254  237.536   7.4701 3.503662 10.53280  0.93 
1 1 1    8    6    9 o  266.634   5.0341  477.945   17.812  140.400  481.153   23.577  473.679   27.187  267.703   6.5661  265.565   7.6325 2.138763 10.06817  0.38 
1 1 1    8    6   10 o  711.993   8.4327  3426.33   75.963   67.200  3453.49   93.290  3372.89  130.860  716.667   9.7049  707.318   13.793 9.348572 16.86533  0.98 
1 1 1    8    6   11 o  311.582   4.8187  651.900   20.137   96.800  642.180   28.429  661.688   28.528  309.249   6.8537  313.915   6.7755 -4.666595 9.637483  0.73 
1 1 1    8    6   12 o  188.575   4.4751  238.703   11.318  279.600  243.343   16.058  234.124   15.954  190.397   6.2881  186.753   6.3691 3.643768 8.950136  0.93 
1 1 1    8    6   13 o   49.292   5.8221   16.835   3.6591  115.400   15.405   5.7164   17.828   4.7626   47.053   9.3866   51.531   6.8905 -4.478416 11.64419  0.53 
1 1 1    8    6   14 o  389.604   5.1476  1019.23   26.900  181.000  1011.66   37.989  1026.84   38.095  388.152   7.2969  391.055   7.2628 -2.903015 10.29528  0.95 
1 1 1    8    6   15 o  262.627   5.6606  458.951   18.877  181.100  450.318   23.114  476.242   32.711  259.007   6.6534  266.247   9.1599 -7.240387 11.32127  0.89 
1 1 1    8    6   16 o  254.841   5.0451  435.201   17.073  244.900  441.100   26.135  430.809   22.549  256.330   7.6015  253.353   6.6356 2.976944 10.09025  0.83 
1 1 1    8    6   17 o  599.556   7.9986  2409.31   63.021  126.700  2384.30   81.156  2447.29  100.025  595.766   10.156  603.346   12.360 -7.579407 15.99719  0.97 
1 1 1    8    6   18 o  525.456   6.2702  1841.89   43.732  247.400  1774.86   57.380  1934.77   67.549  514.164   8.3203  536.749   9.3826 -22.58453 12.54035  0.96 
1 1 1    8    6   19 o  300.120   5.2115  604.025   20.760  299.400  608.402   31.787  600.769   27.415  301.049   7.8720  299.190   6.8315 1.858643 10.42292  0.95 
1 1 1    8    6   20 o  221.513   7.1355  322.406   17.088  299.100  341.810   38.360  317.602   19.087  225.479   12.684  217.546   6.5413 7.933441 14.27102  0.94 
1 1 1    8    6   21 o  518.167   7.0820  1804.22   46.421  346.500  1800.81   80.300  1805.93   56.891  517.669   11.565  518.664   8.1778 -0.9946899 14.16406  0.97 
1 1 1    8    6   22 o  410.459   5.7226  1135.15   31.152  279.800  1102.11   47.384  1160.31   41.344  405.147   8.7195  415.772   7.4136 -10.62573 11.44512  0.92 
1 1 1    8    6   23 o  274.333   4.7870  505.085   17.612  359.200  516.408   25.017  493.957   24.799  277.383   6.7239  271.283   6.8154 6.099701 9.573947  0.90 
1 1 1    8    6   24 o  207.459   5.0412  288.726   13.879   15.900  287.588   18.323  290.259   21.258  206.994   6.5996  207.924   7.6223 -0.9303131 10.08234  0.84 
1 1 1    8    6   25 o  522.168   5.8445  1830.76   40.927  244.900  1783.54   57.528  1879.16   58.237  515.346   8.3225  528.991   8.2078 -13.64508 11.68895  0.94 
1 1 1    8    6   26 o  275.086   5.5547  513.617   20.197  277.200  547.021   26.933  470.690   30.531  285.451   7.0343  264.720   8.5987 20.73090 11.10941  0.92 
1 1 1    8    6   27 o  127.828   5.3322  110.405   9.0281  167.600  105.170   13.721  114.401   11.989  125.124   8.1755  130.532   6.8476 -5.407822 10.66438  0.25 
1 1 1    8    6   28 o  622.629   6.4066  2605.41   53.503  264.800  2593.89   75.555  2617.00   75.775  621.247   9.0672  624.011   9.0533 -2.763123 12.81318  0.99 
1 1 1    8    6   29 f  314.231   5.4432  664.395   22.696  166.900  670.709   30.059  656.023   34.615  316.011   7.0917  312.451   8.2597 3.560272 10.88646  0.89 
1 1 1    8    6   30 o  175.238   4.8725  206.266   11.452  216.000  208.898   16.256  203.672   16.137  176.349   6.8723  174.128   6.9092 2.221390 9.745052  0.86 
1 1 1    8    6   31 o  369.591   5.1937  917.857   25.741  222.100  891.354   36.233  944.864   36.576  364.197   7.4173  374.984   7.2721 -10.78726 10.38744  0.96 
1 1 1    8    6   32 o  149.033   4.8457  149.272   9.6856  321.300  151.496   13.707  147.053   13.688  150.144   6.8062  147.922   6.8990 2.222015 9.691303  0.77 
1 1 1    8    6   33 o  131.819   5.8683  115.398   9.9424  ?   111.737   12.310  122.265   16.861  128.913   7.1195  134.725   9.3305 -5.812714 11.73655     ? 
1 1 1    8    6   34 o  123.351   5.4692  102.845   8.9707  ?   105.982   12.033   98.920   13.459  125.510   7.1479  121.191   8.2799 4.319778 10.93841     ? 
1 1 1    8    6   35 o  146.892   7.3709  136.686   11.842  ?   161.956   26.812  130.563   13.199  154.499   12.939  139.285   7.0649 15.21313 14.74182     ? 
1 1 1    8    6   36 o  104.034   5.9332   73.128   8.2671  ?    70.120   11.846   75.985   11.543  101.925   8.6646  106.144   8.1079 -4.219101 11.86648     ? 
1 1 1    8    6   37 o   65.573   6.7153   28.628   5.8579  ?    25.323   7.7166   33.123   8.9990   61.183   9.4030   69.962   9.5899 -8.778137 13.43061     ? 
1 1 1    8    6   38 o  138.541   4.9339  129.494   9.1648  ?   125.605   12.978  133.363   12.945  136.453   7.0907  140.629   6.8626 -4.176804 9.867741     ? 
1 1 1    8    6   39 o   78.094   5.7186   41.272   5.9856  ?    40.459   8.5802   42.044   8.3540   77.329   8.2724   78.860   7.8980 -1.530785 11.43723     ? 
1 1 1    8    6   40 o  150.561   5.2588  152.085   10.535  ?   162.786   16.148  144.155   13.900  155.078   7.7632  146.045   7.0960 9.033340 10.51762     ? 
1 1 1    8    6   41 o  101.494   5.6496   69.213   7.6507  ?    63.469   10.203   76.591   11.564   96.747   7.8627  106.241   8.1148 -9.493858 11.29921     ? 
1 1 1    8    6   42 o   91.902   5.4685   57.326   6.7361  ?    60.430   9.6452   54.371   9.4116   94.346   7.6219   89.458   7.8437 4.887428 10.93695     ? 
1 1 1    8    6   43 o  101.156   5.4408   69.800   7.3600  ?    64.078   10.459   75.413   10.359   96.972   8.0408  105.341   7.3318 -8.368698 10.88169     ? 
1 1 1    8    6   44 f   83.023   5.7371   47.015   6.3848  ?    49.382   9.1386   44.757   8.9241   85.082   8.0078   80.964   8.2177 4.118225 11.47410     ? 
1 1 1    8    6   45 f  132.592   5.1048  119.938   9.0686  ?   114.275   12.883  125.500   12.768  129.427   7.4210  135.757   7.0117 -6.330566 10.20961     ? 
1 1 1    8    6   46 o  135.757   6.0769  124.644   10.642  ?   119.865   13.229  133.405   17.914  132.518   7.4427  138.995   9.6085 -6.477646 12.15389     ? 
1 1 1    8    6   47 o   28.658   8.1140   2.2196   4.7581  ?    6.6183   7.5929  -0.6246   6.1056   33.679   12.549   23.638   10.290 10.04111 16.22803     ? 
1 1 1    8    6   48 o   57.532   9.8250   24.974   7.3315  ?    24.849   11.991   25.048   9.2652   56.855   15.360   58.208   12.255 -1.352432 19.64991     ? 
1 1 1    8    6   49 o   60.592   7.7402   27.155   6.0531  ?    22.016   8.8003   31.770   8.3390   54.002   12.410   67.183   9.2541 -13.18111 15.48049     ? 
1 1 1    8    6   50 o   37.658   8.6594   10.037   5.0193  ?    12.242   7.5001   8.2490   6.7549   40.633   12.522   34.683   11.964 5.950356 17.31878     ? 
1 1 1    8    6   51 o   85.886   6.7876   52.948   7.7469  ?    49.927   11.536   55.430   10.455   83.228   10.333   88.543   8.8036 -5.314987 13.57513     ? 
1 1 1    8    6   52 o   35.940   7.2371   3.4081   5.6278  ?  -16.1641   8.1090   21.595   7.8168   18.434   9.0955   53.446   11.259 -35.01299 14.47419     ? 
1 1 1    8    6   53 o   22.485   7.1181  -4.5556   4.7649  ?  -11.3256   6.5551   3.0294   6.9384   17.251   8.4444   27.720   11.461 -10.46915 14.23610     ? 
1 1 1    8    6   54 o   47.479   8.7442   18.222   5.6796  ?    21.749   8.1754   14.932   7.8961   52.200   11.936   42.758   12.782 9.441795 17.48838     ? 
1 1 1    8    6   55 o   40.681   9.1538   13.953   5.6287  ?    14.615   7.9049   13.273   8.0168   41.615   12.861   39.746   13.029 1.868641 18.30753     ? 
1 1 1    8    6   56 o   27.307   8.0140   3.2777   5.0384  ?   -0.8426   7.2143   7.2006   7.0395   23.611   10.672   31.002   11.959 -7.390730 16.02804     ? 
1 1 1    8    7    0 f  257.347   6.5260  446.323   22.460  360.000  441.863   31.772  450.778   31.754  256.050   9.2787  258.644   9.1795 -0.000000 0.000000  0.30 
1 1 1    8    7    1 o  458.583   5.4226  1412.31   33.354  294.300  1419.42   47.239  1405.25   47.101  459.734   7.6607  457.432   7.6768 2.302185 10.84520  0.96 
1 1 1    8    7    2 o  416.085   5.6508  1165.57   31.225  218.600  1183.21   41.521  1142.61   47.372  419.763   7.3746  412.406   8.5640 7.357605 11.30160  0.94 
1 1 1    8    7    3 o  179.510   5.0708  216.426   12.206  129.100  212.254   17.333  220.531   17.192  177.791   7.2686  181.230   7.0726 -3.439407 10.14168  0.85 
1 1 1    8    7    4 o  253.901   4.6024  433.112   15.654  212.900  408.262   22.132  457.991   22.145  246.600   6.6913  261.202   6.3208 -14.60193 9.204702  0.92 
1 1 1    8    7    5 o  403.913   5.3619  1099.15   28.085  194.800  1081.71   45.836  1109.64   35.538  401.266   8.5163  406.559   6.5170 -5.292847 10.72371  0.93 
1 1 1    8    7    6 o  236.015   4.5517  373.948   14.409   89.000  373.264   20.378  374.631   20.377  235.799   6.4431  236.230   6.4311 -0.4317322 9.103403  0.78 
1 1 1    8    7    7 o  622.589   6.3262  2604.54   52.823  349.100  2553.45   74.289  2656.80   75.124  616.407   8.9853  628.769   8.9077 -12.36212 12.65234  0.97 
1 1 1    8    7    8 o  258.614   5.0149  450.031   17.199   97.300  443.163   26.274  455.180   22.751  256.856   7.6262  260.371   6.5145 -3.514801 10.02985  0.98 
1 1 1    8    7    9 o  430.861   5.7601  1252.41   32.932  132.400  1209.95   49.915  1285.14   43.823  424.305   8.7706  437.417   7.4693 -13.11145 11.52020  0.97 
1 1 1    8    7   10 f  337.129   5.3326  767.142   23.827  239.200  790.193   31.638  736.932   36.219  343.051   6.8759  331.207   8.1528 11.84375 10.66517  0.92 
1 1 1    8    7   11 o  272.666   5.0487  497.707   18.284   67.200  488.948   24.125  509.528   28.026  269.876   6.6647  275.456   7.5855 -5.579651 10.09740  0.94 
1 1 1    8    7   12 o  609.326   6.7739  2499.57   54.788  299.200  2527.03   72.666  2463.41   83.404  613.304   8.8334  605.348   10.272 7.956421 13.54787  0.98 
1 1 1    8    7   13 o  379.173   6.5452  959.143   32.663   38.300  931.445   42.020  1001.43   51.921  372.371   8.4131  385.975   10.029 -13.60358 13.09049  0.91 
1 1 1    8    7   14 o  360.432   5.4210  869.413   25.949  223.300  892.438   39.812  852.406   34.216  364.539   8.1422  356.324   7.1590 8.214233 10.84195  0.91 
1 1 1    8    7   15 o  684.615   6.7112  3147.89   61.621  315.100  3208.90   87.679  3088.35   86.621  691.172   9.4577  678.058   9.5243 13.11401 13.42237  0.97 
1 1 1    8    7   16 o  573.986   9.7313  2258.25   60.022  114.800  2287.43   67.375  2146.01  132.127  583.672   8.6060  564.299   17.456 19.37268 19.46258  0.98 
1 1 1    8    7   17 o  544.028   7.2296  1988.31   49.801  311.900  1988.69   61.081  1987.54   86.014  544.253   8.3672  543.804   11.792 0.4487915 14.45926  0.97 
1 1 1    8    7   18 o  228.909   4.6144  351.683   14.166  303.100  344.257   20.025  359.121   20.042  226.488   6.5917  231.329   6.4592 -4.841171 9.228834  0.88 
1 1 1    8    7   19 o  626.326   8.2498  2637.23   67.887   36.500  2632.26  107.360  2640.53   87.630  625.701   12.792  626.950   10.421 -1.249268 16.49952  0.95 
1 1 1    8    7   20 o  153.265   4.8906  156.695   9.9682   40.200  164.696   15.275  150.760   13.156  156.646   7.2698  149.884   6.5439 6.762650 9.781252  0.89 
1 1 1    8    7   21 o  434.651   5.3850  1268.11   31.394   13.500  1267.95   44.424  1268.27   44.372  434.623   7.6204  434.679   7.6106 -0.5612183E-01 10.76999  0.96 
1 1 1    8    7   22 o  447.260   5.8774  1338.39   34.898  328.600  1375.46   53.638  1311.17   45.955  452.579   8.8360  441.942   7.7525 10.63647 11.75487  0.97 
1 1 1    8    7   23 f   44.155   6.8926   13.620   3.9735  297.900   14.195   5.6013   13.037   5.6377   45.118   9.5533   43.191   9.9381 1.927513 13.78520  0.27 
1 1 1    8    7   24 o  263.593   5.2227  469.583   18.243  100.900  489.051   24.296  444.422   27.621  269.922   6.7108  257.264   8.0046 12.65817 10.44547  0.87 
1 1 1    8    7   25 o  438.790   5.4362  1292.76   31.992   50.800  1269.43   45.125  1316.34   45.362  434.806   7.7374  442.773   7.6382 -7.967194 10.87239  0.98 
1 1 1    8    7   26 o  331.351   5.0174  737.179   22.299  228.700  729.627   31.527  744.739   31.542  329.651   7.1303  333.051   7.0609 -3.400055 10.03483  0.97 
1 1 1    8    7   27 o  215.195   5.1433  310.502   14.688  216.400  314.408   22.533  307.616   19.369  216.349   7.7649  214.041   6.7467 2.307755 10.28651  0.93 
1 1 1    8    7   28 o  516.143   5.8379  1789.85   40.416  275.100  1781.06   57.180  1798.64   57.133  514.873   8.2798  517.413   8.2323 -2.540283 11.67589  0.97 
1 1 1    8    7   29 o  404.366   6.8750  1101.89   36.557   55.400  1109.72   47.345  1090.34   57.530  406.274   8.6883  402.458   10.657 3.815399 13.75007  0.97 
1 1 1    8    7   30 o  263.674   5.2584  466.168   18.414  182.900  473.952   28.193  460.378   24.317  265.557   7.9151  261.792   6.9251 3.764923 10.51689  0.88 
1 1 1    8    7   31 o  230.495   5.1809  355.934   15.857  325.500  365.215   24.341  349.093   20.900  233.063   7.7866  227.927   6.8363 5.135712 10.36179  0.92 
1 1 1    8    7   32 o  291.289   5.7144  570.765   22.322  269.500  556.753   31.499  584.899   31.638  287.689   8.1630  294.889   7.9988 -7.200104 11.42871  0.73 
1 1 1    8    7   33 o   60.319   7.8638   24.964   6.0634  ?    24.770   7.7422   25.272   9.7510   60.617   9.5225   60.022   12.517 0.5943565 15.72762     ? 
1 1 1    8    7   34 o  207.719   4.8309  290.263   13.459  ?   288.966   19.106  291.541   18.962  207.254   6.8731  208.183   6.7906 -0.9293213 9.661881     ? 
1 1 1    8    7   35 o  107.180   8.9446   83.974   9.7270  ?    68.789   22.095   87.625   10.833  100.268   16.429  114.091   7.0792 -13.82319 17.88910     ? 
1 1 1    8    7   36 o  169.070   4.8425  192.520   10.981  ?   194.788   15.623  190.305   15.437  170.053   6.8496  168.085   6.8471 1.968155 9.685023     ? 
1 1 1    8    7   37 o  183.452   5.2013  225.493   12.678  ?   216.785   16.680  237.404   19.508  179.343   6.9342  187.561   7.7543 -8.218231 10.40254     ? 
1 1 1    8    7   38 o   94.151   5.4429   59.912   6.8585  ?    65.031   9.7712   54.941   9.6293   98.141   7.4229   90.161   7.9625 7.980492 10.88582     ? 
1 1 1    8    7   39 o   35.215   8.2333   7.9805   4.6046  ?    10.182   6.4386   5.6757   6.5878   38.416   11.555   32.014   11.732 6.402344 16.46664     ? 
1 1 1    8    7   40 o  239.554   5.2803  388.692   16.777  ?   385.819   25.658  390.838   22.175  238.617   8.0166  240.491   6.8746 -1.874207 10.56058     ? 
1 1 1    8    7   41 o  142.701   4.9558  137.850   9.4849  ?   140.092   13.502  135.666   13.328  143.849   6.9976  141.554   7.0194 2.294510 9.911592     ? 
1 1 1    8    7   42 o  104.153   5.6830   73.231   7.8950  ?    68.769   10.514   78.998   11.954  100.588   7.7929  107.718   8.2740 -7.130219 11.36608     ? 
1 1 1    8    7   43 o  247.103   4.9355  414.661   16.357  ?   412.847   23.249  416.439   23.017  246.546   7.0303  247.661   6.9290 -1.114716 9.870972     ? 
1 1 1    8    7   44 o   81.373   6.0495   46.112   6.4564  ?    35.780   9.2395   55.972   9.0258   72.104   9.5535   90.642   7.4239 -18.53806 12.09896     ? 
1 1 1    8    7   45 o  117.729   5.3176   94.486   8.3593  ?   106.772   12.027   83.007   11.626  125.220   7.1610  110.237   7.8631 14.98279 10.63521     ? 
1 1 1    8    7   46 o  101.543   6.4778   69.325   8.5922  ?    63.416   10.800   79.511   14.181   96.046   8.3836  107.040   9.8775 -10.99356 12.95566     ? 
1 1 1    8    7   47 o   53.835   9.5969   21.443   6.3866  ?    21.878   12.325   21.283   7.4675   53.499   15.963   54.170   10.657 -0.6709747 19.19371     ? 
1 1 1    8    7   48 o   89.778   6.8494   56.531   8.2458  ?    58.314   11.793   54.825   11.534   91.181   9.6426   88.376   9.7302 2.805725 13.69881     ? 
1 1 1    8    7   49 o   78.305   6.3123   43.641   6.5221  ?    36.107   9.4209   50.575   9.0382   71.342   9.8452   85.267   7.9027 -13.92548 12.62458     ? 
1 1 1    8    7   50 o   52.704   8.2631   20.777   5.7001  ?    23.646   8.1555   18.037   7.9701   56.539   11.150   48.869   12.198 7.669891 16.52616     ? 
1 1 1    8    7   51 o   38.521   8.5732   10.971   4.9864  ?    8.7627   6.8444   13.469   7.2794   35.080   12.046   41.961   12.202 -6.880112 17.14646     ? 
1 1 1    8    7   52 o   73.309   7.1617   39.375   6.8988  ?    35.380   10.482   42.427   9.1630   69.350   11.269   77.267   8.8414 -7.916496 14.32338     ? 
1 1 1    8    7   53 o   45.294   8.7082   15.662   5.9204  ?    7.2745   7.9526   26.089   8.8671   33.093   12.726   57.496   11.891 -24.40316 17.41640     ? 
1 1 1    8    7   54 o   19.870   6.5871  -4.8712   4.4250  ?   -4.0384   6.3434  -5.6607   6.1759   20.541   9.5467   19.198   9.0785 1.343479 13.17418     ? 
1 1 1    8    7   55 o   66.299   7.2616   33.539   6.4529  ?    34.383   9.3402   32.767   8.9254   66.999   10.394   65.600   10.144 1.399368 14.52319     ? 
1 1 1    8    7   56 o   25.079   7.6690   0.3099   4.9993  ?   -4.9791   6.8530   6.3264   7.3091   20.247   9.5710   29.912   11.985 -9.665215 15.33790     ? 
1 1 1    8    8    0 o  345.042   6.9693  801.329   32.193  180.000  809.689   45.576  793.003   45.480  346.848   9.8144  343.236   9.8975 0.000000 0.000000  1.00 
1 1 1    8    8    1 o  759.960   7.1411  3882.89   72.791  248.500  3894.50  103.055  3871.32  102.829  761.094   10.095  758.825   10.103 2.268799 14.28213  0.98 
1 1 1    8    8    2 o  297.293   4.7344  593.580   18.872   13.500  575.612   26.723  611.453   26.653  292.799   6.8045  301.788   6.5845 -8.988922 9.468790  0.81 
1 1 1    8    8    3 o  488.168   5.5797  1600.48   36.532  218.400  1627.49   52.000  1574.16   51.334  492.236   7.8760  484.101   7.9057 8.134857 11.15936  0.96 
1 1 1    8    8    4 o  105.487   4.3825   75.184   6.1573   19.000   66.177   8.8221   83.740   8.5977   99.279   6.6250  111.695   5.7388 -12.41583 8.765007  0.25 
1 1 1    8    8    5 o  363.014   5.1480  880.291   24.260  323.600  903.723   39.906  866.555   30.554  366.763   8.1121  359.266   6.3405 7.497559 10.29600  0.96 
1 1 1    8    8    6 o  242.918   4.5796  396.203   14.921  224.000  397.584   21.110  394.823   21.094  243.341   6.4677  242.494   6.4853 0.8471527 9.159160  0.98 
1 1 1    8    8    7 o  633.064   6.3834  2693.73   54.203  155.600  2695.03   76.670  2692.42   76.640  633.217   9.0271  632.910   9.0280 0.3070679 12.76687  0.97 
1 1 1    8    8    8 o   62.823   8.7841   38.162   5.9594  108.100   8.7001   13.301   45.561   6.6658   43.260   16.500   82.385   6.0323 -39.12457 17.56825  0.65 
1 1 1    8    8    9 o  229.478   4.9137  353.210   14.969  129.900  355.979   22.912  351.148   19.771  230.244   7.4190  228.712   6.4449 1.532227 9.827468  0.90 
1 1 1    8    8   10 o  766.049   8.7701  3918.78   84.871   76.900  3860.16  103.482  4039.22  148.339  757.795   10.181  774.304   14.283 -16.50824 17.54011  0.98 
1 1 1    8    8   11 o  436.433   6.5944  1290.71   36.379  307.400  1312.84   44.738  1247.51   62.499  442.154   7.5437  430.713   10.818 11.44128 13.18878  0.96 
1 1 1    8    8   12 o  440.463   5.8276  1308.85   34.040  151.000  1262.34   51.692  1344.47   45.233  433.467   8.8908  447.459   7.5366 -13.99124 11.65528  0.98 
1 1 1    8    8   13 o  624.400   6.3613  2618.69   53.274  169.100  2652.10   75.636  2585.79   75.050  628.355   8.9742  620.445   9.0183 7.909729 12.72265  0.98 
1 1 1    8    8   14 o  358.619   5.4146  859.720   25.783  202.800  888.439   39.646  838.671   33.941  363.765   8.1255  353.474   7.1588 10.29059 10.82925  0.64 
1 1 1    8    8   15 o  657.014   8.0425  2920.12   66.897  351.300  2960.21   82.326  2842.21  114.778  663.925   9.2447  650.104   13.163 13.82056 16.08501  0.98 
1 1 1    8    8   16 o  247.872   7.2294  406.963   19.451  145.700  402.999   21.782  422.561   43.211  245.051   6.6270  250.693   12.851 -5.641678 14.45883  0.92 
1 1 1    8    8   17 o  283.487   5.1816  540.725   19.486  210.200  548.581   25.820  530.331   29.700  285.903   6.7331  281.070   7.8779 4.832672 10.36324  0.98 
1 1 1    8    8   18 f  566.307   7.3793  2140.86   52.870  333.800  2195.12   92.036  2114.14   64.591  571.474   12.007  561.140   8.5817 10.33392 14.75854  0.97 
1 1 1    8    8   19 o  431.022   6.5302  1241.44   35.636   67.600  1265.96   61.864  1229.26   43.596  434.103   10.625  427.941   7.5952 6.161407 13.06042  0.95 
1 1 1    8    8   20 o  184.151   5.6150  229.782   13.074   0.3000  234.227   16.093  221.151   22.425  186.826   6.4220  181.476   9.2127 5.349258 11.23010  0.77 
1 1 1    8    8   21 o  526.992   6.3168  1861.04   44.189  128.100  1838.24   58.277  1891.89   67.781  523.249   8.3036  530.736   9.5214 -7.487244 12.63359  0.96 
1 1 1    8    8   22 o  512.018   6.6760  1761.01   45.848  167.000  1749.17   64.701  1772.95   64.977  510.288   9.4530  513.747   9.4295 -3.458405 13.35198  0.95 
1 1 1    8    8   23 o  391.945   5.6400  1031.79   29.347  269.700  1033.34   38.841  1029.72   44.799  392.324   7.3811  391.567   8.5298 0.7575073 11.27998  0.97 
1 1 1    8    8   24 o  343.064   5.4607  789.633   24.878  267.600  785.955   32.906  794.539   38.008  342.160   7.1700  343.967   8.2382 -1.807007 10.92140  0.90 
1 1 1    8    8   25 o  584.798   6.1935  2297.33   48.581   60.800  2302.94   68.782  2291.75   68.627  585.511   8.7582  584.086   8.7598 1.425415 12.38709  0.97 
1 1 1    8    8   26 o  419.547   5.3854  1182.22   30.304  160.000  1167.38   42.782  1197.17   42.933  416.901   7.6507  422.193   7.5814 -5.291931 10.77085  0.97 
1 1 1    8    8   27 o   59.754   6.8585   24.571   5.2496  303.900   31.480   7.5814   18.207   7.2760   68.452   8.2572   51.055   10.953 17.39746 13.71696  0.31 
1 1 1    8    8   28 o  219.282   5.1989  324.556   15.090  127.400  312.965   23.074  333.218   19.947  215.813   7.9713  222.751   6.6762 -6.937897 10.39772  0.91 
1 1 1    8    8   29 o  346.858   5.1019  808.259   23.736   14.400  813.642   33.632  802.918   33.503  348.009   7.2051  345.706   7.2253 2.302765 10.20383  0.95 
1 1 1    8    8   30 o  333.007   5.4683  742.391   24.191  196.800  724.530   31.897  766.575   37.116  328.358   7.2423  337.657   8.1951 -9.298676 10.93666  0.94 
1 1 1    8    8   31 o  187.612   5.1430  236.185   12.853  331.500  233.089   17.145  240.157   19.420  186.235   6.8635  188.989   7.6612 -2.754044 10.28601  0.86 
1 1 1    8    8   32 o  186.865   5.7620  232.931   13.782  ?   228.283   17.025  241.770   23.478  184.274   6.8880  189.457   9.2389 -5.182343 11.52394     ? 
1 1 1    8    8   33 o  311.971   5.0129  654.769   20.976  ?   650.920   29.698  658.601   29.631  311.052   7.1181  312.889   7.0603 -1.837677 10.02573     ? 
1 1 1    8    8   34 o  367.785   6.4006  915.843   29.713  ?   901.842   51.421  922.862   36.406  365.308   10.494  370.263   7.3305 -4.954895 12.80114     ? 
1 1 1    8    8   35 o  152.430   5.3079  158.158   10.670  ?   146.833   16.327  166.600   14.097  147.544   8.2500  157.316   6.6806 -9.772644 10.61573     ? 
1 1 1    8    8   36 o   90.060   5.8600   54.365   6.9908  ?    52.380   9.1200   57.192   10.886   88.121   7.7160   91.998   8.8217 -3.876900 11.72001     ? 
1 1 1    8    8   37 o  160.867   5.2673  175.199   11.237  ?   178.467   14.896  170.884   17.116  162.695   6.8261  159.039   8.0239 3.655487 10.53461     ? 
1 1 1    8    8   38 o   90.659   5.4436   55.543   6.6170  ?    55.277   9.4721   55.797   9.2478   90.437   7.8086   90.881   7.5865 -0.4441071 10.88713     ? 
1 1 1    8    8   39 o   38.679   8.2529   10.447   4.6852  ?    8.1044   7.2394   12.136   6.1459   35.933   12.386   41.426   10.910 -5.492649 16.50574     ? 
1 1 1    8    8   40 o  124.764   6.4021  109.376   9.8740  ?    96.351   17.198  115.781   12.060  118.669   10.805  130.859   6.8709 -12.19060 12.80426     ? 
1 1 1    8    8   41 o   62.006   7.7775   27.594   6.1752  ?    21.007   9.0250   33.391   8.4677   54.039   12.671   69.973   9.0221 -15.93401 15.55497     ? 
1 1 1    8    8   42 o   52.163   11.176   19.358   8.5559  ?    23.456   12.491   15.736   11.743   56.583   15.834   47.744   15.775 8.838299 22.35141     ? 
1 1 1    8    8   43 o   90.619   6.0625   56.595   7.2120  ?    53.682   11.258   58.622   9.3924   88.432   9.4913   92.805   7.5453 -4.373817 12.12501     ? 
1 1 1    8    8   44 o  173.261   4.9832  204.645   11.568  ?   195.317   16.449  213.772   16.271  169.276   7.2448  177.247   6.8440 -7.970596 9.966325     ? 
1 1 1    8    8   45 f   53.463   8.7073   21.770   6.2136  ?    26.401   7.9032   14.274   10.055   61.899   9.5190   45.027   14.583 16.87213 17.41455     ? 
1 1 1    8    8   46 o   60.660   7.6300   25.468   5.9950  ?    33.070   9.3121   20.088   7.8345   68.855   10.083   52.466   11.454 16.38806 15.25990     ? 
1 1 1    8    8   47 o   38.854   9.0637   5.4480   5.3789  ?    21.390   10.878   0.2881   6.1885   53.070   14.750   24.637   10.538 28.43332 18.12741     ? 
1 1 1    8    8   48 o   45.268   8.9475   15.055   5.6550  ?    12.118   7.5116   18.897   8.5915   40.554   12.538   49.983   12.769 -9.429161 17.89500     ? 
1 1 1    8    8   49 o   91.686   5.8934   58.742   7.2351  ?    57.920   10.496   59.487   9.9872   90.955   8.6031   92.417   8.0569 -1.461609 11.78673     ? 
1 1 1    8    8   50 o   17.518   5.9213  -7.3908   3.9476  ?   -4.8466   5.6360  -9.8411   5.5310   19.054   8.9031   15.982   7.8092 3.071838 11.84264     ? 
1 1 1    8    8   51 o   21.824   6.8970  -2.0029   4.1373  ?   -3.7249   5.5812   0.0978   6.1642   19.646   9.0688   24.003   10.394 -4.356993 13.79393     ? 
1 1 1    8    8   52 o   12.718   4.5329 -14.1831   3.3874  ?  -15.1662   4.4466 -12.8236   5.2290   11.456   5.8009   13.980   6.9668 -2.523382 9.065713     ? 
1 1 1    8    8   53 o   40.635   8.7489   13.293   5.3912  ?    9.1493   7.8599   16.975   7.4088   35.183   12.826   46.087   11.902 -10.90397 17.49781     ? 
1 1 1    8    8   54 o   28.476   8.3803   3.7781   5.2533  ?    3.9866   6.8941   3.4894   8.1121   28.066   11.494   28.887   12.198 -0.8217506 16.76061     ? 
1 1 1    8    8   55 o   39.071   9.0035   12.870   5.4699  ?    10.710   7.6836   15.089   7.7888   36.125   12.741   42.017   12.725 -5.892559 18.00701     ? 
1 1 1    8    9    0 o  645.141   9.1301  2800.95   78.930   0.0000  2767.58  111.266  2834.76  111.986  641.262   12.948  649.021   12.876 -0.000000 0.000000  1.00 
1 1 1    8    9    1 o   84.242   4.5140   47.443   4.9762  292.100   46.736   6.3504   48.567   8.0098   83.442   5.6740   85.041   7.0221 -1.598785 9.027979  0.57 
1 1 1    8    9    2 o  340.562   4.9126  778.430   22.423  357.800  822.416   32.097  736.499   31.338  349.961   6.8379  331.163   7.0552 18.79800 9.825156  0.95 
1 1 1    8    9    3 o  382.028   5.0772  980.166   26.015  239.400  978.622   36.933  981.686   36.650  381.727   7.2134  382.329   7.1469 -0.6021118 10.15438  0.95 
1 1 1    8    9    4 o  430.041   5.2955  1242.25   30.538  308.800  1207.68   43.122  1277.02   43.252  424.031   7.5819  436.051   7.3950 -12.01935 10.59108  0.94 
1 1 1    8    9    5 o  447.503   5.8435  1351.41   34.670   87.900  1302.98   52.692  1388.37   46.039  440.339   8.9215  454.667   7.5493 -14.32813 11.68692  0.96 
1 1 1    8    9    6 o  420.781   5.2584  1188.98   29.677  212.000  1179.25   41.925  1198.74   42.016  419.055   7.4589  422.508   7.4140 -3.452240 10.51678  0.95 
1 1 1    8    9    7 o  309.768   4.8013  644.197   19.949  145.900  647.405   28.242  641.002   28.181  310.538   6.7805  308.998   6.7996 1.540466 9.602610  0.99 
1 1 1    8    9    8 o  823.095   8.1725  4563.54   89.307  207.400  4511.48  135.953  4603.06  118.447  818.778   12.379  827.411   10.673 -8.632935 16.34490  0.98 
1 1 1    8    9    9 o  182.887   5.1393  224.822   12.592  113.000  213.511   17.882  235.947   17.735  178.313   7.4768  187.461   7.0532 -9.147964 10.27862  0.98 
1 1 1    8    9   10 o  648.398   6.4866  2824.84   56.412  228.700  2796.69   79.571  2853.29   79.989  645.147   9.1954  651.649   9.1515 -6.501465 12.97324  0.98 
1 1 1    8    9   11 f  658.406   7.0824  2913.22   61.904  299.400  2913.12   81.894  2913.36   94.556  658.489   9.2721  658.323   10.708 0.1657715 14.16480  0.97 
1 1 1    8    9   12 o  766.524   7.2045  3947.80   74.072   51.700  3957.68  104.894  3937.97  104.614  767.481   10.190  765.568   10.188 1.912781 14.40909  0.98 
1 1 1    8    9   13 o  650.862   7.9259  2833.52   65.290  154.000  2806.97   79.855  2887.06  113.393  646.501   9.2089  655.222   12.902 -8.720581 15.85175  0.98 
1 1 1    8    9   14 o  487.558   6.8891  1603.16   42.517  339.400  1616.71   52.241  1576.57   73.173  490.744   7.9366  484.372   11.263 6.371521 13.77820  0.97 
1 1 1    8    9   15 o  678.858   8.6018  3095.04   76.783   51.900  3083.91   99.158  3111.70  121.348  677.488   10.912  680.228   13.300 -2.739563 17.20357  0.98 
1 1 1    8    9   16 o  497.972   6.1235  1666.55   40.487  225.300  1654.00   61.686  1676.05   53.663  496.281   9.2669  499.663   8.0071 -3.381836 12.24702  0.96 
1 1 1    8    9   17 o  552.272   7.6961  2051.86   55.879  199.500  2035.99   88.068  2062.55   72.295  550.381   11.930  554.164   9.7262 -3.782837 15.39214  0.97 
1 1 1    8    9   18 o  272.616   5.1440  499.942   18.595   67.700  491.201   28.403  506.499   24.599  270.509   7.8282  274.724   6.6756 -4.214783 10.28809  0.84 
1 1 1    8    9   19 o  491.280   5.6502  1620.19   37.232   6.6000  1625.57   52.724  1614.84   52.584  492.093   7.9880  490.467   7.9932 1.626434 11.30042  0.97 
1 1 1    8    9   20 o  273.072   4.7651  500.498   17.451  233.800  491.026   24.669  509.987   24.690  270.483   6.7996  275.660   6.6777 -5.176514 9.530280  0.93 
1 1 1    8    9   21 o   93.248   5.3186   58.800   6.5874   48.900   62.087   8.8783   54.775   9.8257   96.176   6.8823   90.320   8.1106 5.856270 10.63715  0.34 
1 1 1    8    9   22 o  661.906   8.0701  2945.22   67.568  196.900  2946.95  116.951  2944.35   82.783  661.774   13.176  662.037   9.3225 -0.2623901 16.14016  0.98 
1 1 1    8    9   23 o  456.828   5.5031  1401.27   33.720  143.600  1398.66   47.733  1403.88   47.641  456.402   7.7973  457.254   7.7678 -0.8526917 11.00625  0.96 
1 1 1    8    9   24 o  206.683   5.0950  286.673   13.989  319.700  285.883   18.533  287.719   21.328  206.368   6.6954  206.998   7.6816 -0.6307220 10.18997  0.62 
1 1 1    8    9   25 o  474.405   5.6109  1511.73   35.702  266.900  1495.86   50.433  1527.68   50.548  471.906   7.9678  476.904   7.9021 -4.998779 11.22185  0.97 
1 1 1    8    9   26 o  162.211   4.7857  176.674   10.411   98.200  172.331   14.678  181.071   14.768  160.203   6.8308  164.219   6.7046 -4.015884 9.571329  0.22 
1 1 1    8    9   27 o  423.564   5.3839  1205.16   30.587   71.800  1210.31   43.332  1200.04   43.182  424.466   7.6110  422.661   7.6171 1.805634 10.76784  0.96 
1 1 1    8    9   28 o  418.858   5.8243  1182.48   32.358  146.200  1157.26   49.306  1201.56   42.886  414.849   8.8611  422.867   7.5611 -8.017914 11.64858  0.97 
1 1 1    8    9   29 o  148.170   14.857  150.498   29.123  248.000  156.046   38.587  143.154   44.392  151.573   18.980  144.766   22.862 6.806915 29.71353  0.83 
1 1 1    8    9   30 o   69.545   8.3985   35.904   6.8552   95.400   40.257   8.3368   26.817   12.046   77.368   8.0336   61.722   14.751 15.64656 16.79704  0.44 
1 1 1    8    9   31 o  144.957   5.9756  143.103   10.990  ?   146.871   13.603  136.019   18.651  147.822   6.8607  142.093   9.7858 5.728821 11.95120     ? 
1 1 1    8    9   32 o  203.575   5.9653  279.085   15.271  ?   279.052   18.606  279.152   26.732  203.705   6.8098  203.444   9.7962 0.2604675 11.93058     ? 
1 1 1    8    9   33 o  200.329   6.0748  266.951   16.090  ?   251.025   20.806  290.642   25.376  193.054   8.0350  207.603   9.1132 -14.54852 12.14960     ? 
1 1 1    8    9   34 o  262.918   5.6806  465.854   20.032  ?   469.130   28.486  462.649   28.176  263.830   8.0496  262.007   8.0175 1.823730 11.36120     ? 
1 1 1    8    9   35 o  187.743   5.2275  237.983   13.005  ?   235.094   19.937  240.122   17.159  186.673   7.9625  188.813   6.7754 -2.140427 10.45503     ? 
1 1 1    8    9   36 o  123.940   5.4898  103.479   9.0283  ?   102.383   11.898  104.968   13.861  123.222   7.1990  124.658   8.2901 -1.435966 10.97958     ? 
1 1 1    8    9   37 o  284.894   4.9574  547.620   18.944  ?   546.212   26.808  549.023   26.773  284.526   7.0245  285.263   6.9972 -0.7378540 9.914836     ? 
1 1 1    8    9   38 o  306.154   5.0174  632.996   20.598  ?   614.044   29.025  652.225   29.237  301.513   7.1770  310.795   7.0135 -9.282288 10.03488     ? 
1 1 1    8    9   39 o  214.623   4.8577  311.321   13.981  ?   303.802   19.784  318.823   19.760  212.013   6.9569  217.233   6.7815 -5.220062 9.715346     ? 
1 1 1    8    9   40 o  104.334   5.3280   74.299   7.3932  ?    63.988   10.538   84.293   10.375   97.071   8.0937  111.598   6.9312 -14.52710 10.65596     ? 
1 1 1    8    9   41 o   30.072   7.9749   4.2582   4.3804  ?    7.1400   6.7195   2.1284   5.7766   33.955   11.920   26.188   10.598 7.766420 15.94980     ? 
1 1 1    8    9   42 o  128.005   5.4945  110.321   9.3541  ?   102.430   12.301  121.141   14.404  122.712   7.4736  133.297   8.0563 -10.58581 10.98903     ? 
1 1 1    8    9   43 o   89.508   5.6229   54.638   6.7481  ?    56.540   9.6888   52.847   9.4041   91.022   7.9359   87.993   7.9679 3.029594 11.24572     ? 
1 1 1    8    9   44 o   71.862   6.5173   35.219   6.2150  ?    28.671   8.4100   43.099   9.2249   64.462   9.7267   79.262   8.6771 -14.79939 13.03460     ? 
1 1 1    8    9   45 o  168.672   5.9223  189.909   12.854  ?   177.100   15.840  214.605   21.996  161.036   7.3336  176.308   9.3011 -15.27185 11.84452     ? 
1 1 1    8    9   46 o   58.502   8.4050   22.966   6.0479  ?    32.407   10.885   18.750   7.2741   66.326   12.698   50.678   11.016 15.64729 16.80995     ? 
1 1 1    8    9   47 o   90.372   7.1840   61.870   7.9014  ?    43.866   13.010   72.391   9.9457   78.098   12.420  102.646   7.2238 -24.54790 14.36799     ? 
1 1 1    8    9   48 o   75.835   7.1310   40.205   7.1105  ?    30.501   9.4882   52.637   10.739   65.226   10.845   86.443   9.2621 -21.21769 14.26206     ? 
1 1 1    8    9   49 o   95.909   6.1660   66.073   7.6435  ?    47.545   10.978   83.502   10.648   81.874   9.9971  109.945   7.2206 -28.07072 12.33199     ? 
1 1 1    8    9   50 o   65.808   7.9187   32.564   6.6659  ?    28.140   10.058   36.028   8.9015   60.481   12.798   71.135   9.3294 -10.65391 15.83741     ? 
1 1 1    8    9   51 o   60.084   8.5426   26.509   6.7304  ?    35.578   10.383   19.936   8.8389   69.676   11.110   50.492   12.980 19.18363 17.08525     ? 
1 1 1    8    9   52 o   52.269   9.7105   22.337   6.5892  ?    22.359   11.840   22.328   7.9306   50.885   15.742   53.653   11.373 -2.768253 19.42093     ? 
1 1 1    8    9   53 o   19.651   6.5159  -5.5537   4.4716  ?  -12.8251   7.5336  -1.5984   5.5562   18.353   8.9983   20.949   9.4263 -2.596069 13.03172     ? 
1 1 1    8    9   54 o   21.563   7.0760  -4.6723   5.0249  ?   -0.8208   6.9551  -8.8780   7.2679   23.742   10.625   19.384   9.3482 4.358212 14.15196     ? 
1 1 1    8    9   55 o   31.805   8.9025   7.3724   5.5852  ?    8.5437   8.5553   6.5024   7.3731   33.173   13.071   30.438   12.090 2.734583 17.80507     ? 
1 1 1    8   10    0 o   92.698   6.4128   59.319   7.7979  360.000   58.889   11.038   59.747   11.017   92.339   9.1163   93.056   9.0216 -0.000000 0.000000  0.23 
1 1 1    8   10    1 o  161.493   4.4822  174.195   9.4472  285.800  171.383   11.998  178.784   15.326  159.802   5.5975  163.183   7.0020 -3.380814 8.964376  0.74 
1 1 1    8   10    2 o  401.200   5.1638  1080.79   27.787  215.700  1079.77   39.431  1081.81   39.164  401.009   7.3309  401.391   7.2744 -0.3819580 10.32755  0.96 
1 1 1    8   10    3 o  185.498   4.4244  231.014   11.005  276.200  228.643   15.697  233.306   15.433  184.559   6.3411  186.436   6.1717 -1.877121 8.848721  0.66 
1 1 1    8   10    4 f  444.758   5.3660  1328.35   32.010  240.900  1324.07   45.402  1332.57   45.137  444.044   7.6230  445.471   7.5542 -1.426819 10.73202  0.99 
1 1 1    8   10    5 o  572.494   6.2446  2205.85   46.386  217.100  2186.37   75.739  2217.54   58.679  570.338   9.9007  574.650   7.6129 -4.311768 12.48919  0.97 
1 1 1    8   10    6 o  121.823   4.4080   99.701   7.1948  214.100   94.508   10.190  104.865   10.160  118.653   6.4027  124.992   6.0604 -6.338913 8.816038  0.27 
1 1 1    8   10    7 o  725.025   8.0109  3535.73   77.903  314.200  3545.01  110.421  3526.53  109.924  725.970   11.340  724.080   11.318 1.890930 16.02180  0.97 
1 1 1    8   10    8 o  261.817   4.6516  460.161   16.335  142.400  457.823   23.129  462.487   23.074  261.153   6.6030  262.482   6.5538 -1.328888 9.303288  0.92 
1 1 1    8   10    9 o  514.425   6.1904  1776.77   42.268  298.800  1782.28   64.655  1772.66   55.858  515.065   9.3587  513.785   8.1054 1.280396 12.38078  0.95 
1 1 1    8   10   10 o  588.242   6.1357  2323.77   48.411  248.700  2318.10   68.451  2329.43   68.476  587.524   8.6861  588.960   8.6682 -1.435669 12.27135  0.99 
1 1 1    8   10   11 o  409.676   6.7346  1128.41   36.266  152.600  1133.08   46.889  1121.46   57.214  410.793   8.5098  408.558   10.441 2.234955 13.46928  0.94 
1 1 1    8   10   12 o  1020.64   10.892  7045.37  140.787  185.200  7114.34  173.152  6910.83  241.841  1028.68   12.549  1012.59   17.806 16.08826 21.78400  0.99 
1 1 1    8   10   13 o  353.640   5.3986  838.631   25.352  249.300  833.544   33.517  845.433   38.758  352.410   7.0908  354.870   8.1426 -2.460144 10.79727  0.93 
1 1 1    8   10   14 o  693.819   6.7577  3232.97   62.887  327.900  3206.63   88.750  3259.52   89.122  690.980   9.5758  696.659   9.5377 -5.678955 13.51532  0.98 
1 1 1    8   10   15 o  526.848   7.1581  1876.29   47.691  123.900  1828.77   82.046  1900.55   58.609  521.634   11.726  532.063   8.2125 -10.42908 14.31624  0.97 
1 1 1    8   10   16 o  494.778   9.0183  1661.95   47.872  191.000  1619.06  106.297  1672.86   53.617  490.362   16.161  499.194   8.0078 -8.831604 18.03654  0.97 
1 1 1    8   10   17 o  581.311   7.0768  2269.63   55.177  306.500  2289.83   78.200  2249.59   77.866  583.890   9.9851  578.732   10.031 5.157837 14.15357  0.97 
1 1 1    8   10   18 o  397.766   5.6931  1072.31   29.998  147.500  1141.71   40.231  985.407   45.019  412.435   7.2724  383.096   8.7611 29.33948 11.38618  0.95 
1 1 1    8   10   19 o  538.931   6.3999  1957.44   45.787  348.600  1899.80   69.376  2001.92   60.946  531.820   9.7257  546.042   8.3213 -14.22186 12.79974  0.96 
1 1 1    8   10   20 o  128.552   5.0112  110.601   8.5746  176.000  113.524   13.028  108.367   11.389  130.039   7.4694  127.064   6.6825 2.975029 10.02237  0.92 
1 1 1    8   10   21 o  387.999   5.2017  1010.71   27.069  170.500  997.977   38.271  1023.45   38.292  385.551   7.4006  390.447   7.3117 -4.895325 10.40333  0.96 
1 1 1    8   10   22 o  381.743   5.9711  978.922   30.565   3.2000  954.274   43.287  1003.43   43.165  376.942   8.5617  386.544   8.3254 -9.601685 11.94213  0.88 
1 1 1    8   10   23 o  537.231   5.9175  1938.46   42.640  357.500  1929.28   60.282  1947.65   60.323  535.956   8.3856  538.505   8.3516 -2.548584 11.83504  0.97 
1 1 1    8   10   24 o   93.977   5.7922   60.716   7.1222  103.700   68.266   9.4972   51.012   10.767  100.831   7.0223   87.123   9.2134 13.70724 11.58441  0.59 
1 1 1    8   10   25 o  423.043   5.3690  1202.06   30.464  233.900  1192.62   43.073  1211.50   43.093  421.379   7.6209  424.707   7.5648 -3.327179 10.73798  0.96 
1 1 1    8   10   26 o  173.733   4.7712  202.652   11.115   95.300  209.597   15.814  195.871   15.625  176.677   6.6733  170.789   6.8210 5.887466 9.542465  0.82 
1 1 1    8   10   27 o  192.168   4.7407  248.055   12.218  141.300  245.596   17.326  250.488   17.234  191.218   6.7552  193.118   6.6532 -1.899399 9.481430  0.88 
1 1 1    8   10   28 o  259.517   5.2277  453.097   17.996   24.700  448.597   27.502  456.466   23.799  258.352   7.9364  260.682   6.8065 -2.330475 10.45535  0.72 
1 1 1    8   10   29 o  142.694   5.2213  135.838   9.8816  151.600  143.540   15.327  130.359   12.927  146.109   7.8210  139.279   6.9196 6.830521 10.44262  0.91 
1 1 1    8   10   30 o  204.724   5.8947  286.662   15.237  254.900  296.599   18.809  267.697   25.986  210.086   6.6750  199.361   9.7178 10.72458 11.78950  0.90 
1 1 1    8   10   31 o  307.728   5.4034  637.946   22.062  ?   642.671   29.199  631.659   33.681  309.133   7.0419  306.323   8.1974 2.810425 10.80676     ? 
1 1 1    8   10   32 o  164.721   5.1608  181.782   11.309  ?   188.719   17.264  176.569   14.967  167.430   7.6873  162.011   6.8876 5.418655 10.32154     ? 
1 1 1    8   10   33 f  125.855   6.0199  105.554   9.6190  ?   110.577   16.704  103.062   11.766  127.968   9.7318  123.741   7.0888 4.227036 12.03989     ? 
1 1 1    8   10   34 o   50.706   7.8259   18.602   5.1756  ?    13.981   8.2421   21.611   6.6502   44.840   12.968   56.572   8.7642 -11.73170 15.65186     ? 
1 1 1    8   10   35 o  118.442   5.7914   95.233   9.1463  ?    85.114   13.114  104.816   12.762  112.231   8.7119  124.654   7.6330 -12.42343 11.58277     ? 
1 1 1    8   10   36 o  198.800   5.2257  266.959   13.786  ?   268.156   18.238  265.363   21.056  199.415   6.8186  198.185   7.9209 1.230301 10.45145     ? 
1 1 1    8   10   37 o  217.686   4.8313  319.802   14.103  ?   311.733   19.974  327.823   19.914  214.929   6.9288  220.444   6.7350 -5.514969 9.662701     ? 
1 1 1    8   10   38 o   96.602   5.4153   63.089   6.9980  ?    69.621   10.069   56.986   9.7328  101.463   7.3987   91.741   7.9095 9.722076 10.83060     ? 
1 1 1    8   10   39 o   63.959   6.4385   27.794   5.5074  ?    30.840   7.9479   24.981   7.6386   67.356   8.7973   60.562   9.4034 6.793758 12.87699     ? 
1 1 1    8   10   40 o   19.152   6.0895  -5.1373   3.5310  ?    1.2184   5.2559 -10.3656   4.7669   24.152   9.9797   14.152   6.9811 10.00025 12.17909     ? 
1 1 1    8   10   41 o   71.031   21.465   21.303   35.798  ?    22.442   46.286   19.607   56.474   69.501   29.231   72.560   31.440 -3.058983 42.92938     ? 
1 1 1    8   10   42 o   32.764   7.5258   5.3378   4.6674  ?    13.184   6.3184  -4.0856   6.9245   42.863   10.950   22.665   10.327 20.19759 15.05166     ? 
1 1 1    8   10   43 o   28.354   8.4379  -0.3941   5.0177  ?   -2.7738   5.9039   5.7960   9.5220   21.486   9.6876   35.222   13.818 -13.73584 16.87578     ? 
1 1 1    8   10   44 o   44.307   7.3583   10.810   5.1571  ?    0.4785   6.5783   27.286   8.3070   25.742   10.933   62.871   9.8508 -37.12921 14.71656     ? 
1 1 1    8   10   45 o   45.936   9.1293   13.985   5.9173  ?    8.7545   7.4550   22.892   9.7281   36.339   12.567   55.533   13.246 -19.19365 18.25853     ? 
1 1 1    8   10   46 o   31.252   8.2381   5.3318   4.9831  ?   -3.3639   9.1856   8.9583   5.9319   26.923   12.117   35.580   11.165 -8.656437 16.47629     ? 
1 1 1    8   10   47 o   47.802   8.3225   18.325   5.8642  ?    6.8018   9.5373   25.330   7.4360   35.494   13.856   60.109   9.2231 -24.61498 16.64491     ? 
1 1 1    8   10   48 o  115.759   6.5166   92.082   9.8406  ?    84.880   12.357  104.565   16.269  110.224   8.3585  121.295   9.9998 -11.07125 13.03310     ? 
1 1 1    8   10   49 f  114.072   5.9739   90.815   9.1246  ?    84.088   12.554   98.348   13.285  109.552   8.5436  118.591   8.3521 -9.038116 11.94781     ? 
1 1 1    8   10   50 o   92.833   6.7788   63.253   8.1400  ?    46.483   11.756   78.696   11.282   79.777   10.987  105.888   7.9433 -26.11153 13.55755     ? 
1 1 1    8   10   51 o   20.945   7.0966  -9.4701   5.6604  ?  -13.3863   9.0697  -6.9715   7.2445   21.046   10.219   20.843   9.8493 0.2022839 14.19311     ? 
1 1 1    8   10   52 o   40.592   8.8671   14.039   5.8859  ?    4.5954   10.320   18.591   7.1654   32.507   13.745   48.676   11.207 -16.16887 17.73419     ? 
1 1 1    8   10   53 o   43.979   8.9210   15.946   5.5273  ?    17.889   8.2145   14.339   7.4717   46.276   12.802   41.682   12.427 4.594139 17.84207     ? 
1 1 1    8   10   54 o   40.848   8.7044   11.851   5.8253  ?    3.2030   7.5861   24.279   9.0937   27.957   11.800   53.738   12.799 -25.78146 17.40883     ? 
1 1 1    8   10   55 o   22.475   7.2155  -1.4291   4.8032  ?   -4.2377   7.0789   0.9672   6.5387   21.020   9.8714   23.931   10.527 -2.911659 14.43097     ? 
1 1 1    8   11    0 o  198.513   6.3479  266.160   16.820  180.000  272.832   23.837  259.544   23.737  201.021   8.8802  196.005   9.0733 -0.000000 0.000000  0.83 
1 1 1    8   11    1 o  238.252   4.6798  380.422   14.518   99.100  378.391   18.415  383.759   23.600  237.441   5.7821  239.063   7.3600 -1.621536 9.359612  0.88 
1 1 1    8   11    2 o  615.220   6.7771  2539.86   55.369   34.600  2516.99   73.166  2570.50   84.702  612.071   8.9121  618.369   10.212 -6.297729 13.55419  0.99 
1 1 1    8   11    3 o  505.101   6.9619  1717.40   44.529  290.800  1722.95   54.663  1706.45   76.775  506.497   8.0461  503.706   11.364 2.791382 13.92383  0.98 
1 1 1    8   11    4 o  260.609   5.6733  456.041   18.755  313.500  455.880   23.043  456.357   32.283  260.600   6.5922  260.618   9.2352 -0.1821899E-01 11.34665  0.95 
1 1 1    8   11    5 o  343.059   5.6824  790.252   26.146  196.800  798.676   37.198  782.027   36.757  344.865   8.0417  341.252   8.0305 3.612762 11.36477  0.95 
1 1 1    8   11    6 o  442.564   5.5654  1320.52   31.931  355.800  1293.80   52.093  1336.60   40.414  438.894   8.8489  446.234   6.7522 -7.339386 11.13084  0.96 
1 1 1    8   11    7 o  483.743   5.5696  1571.05   36.136  240.600  1589.93   51.273  1552.41   50.938  486.633   7.8552  480.853   7.8978 5.780182 11.13911  0.93 
1 1 1    8   11    8 o  365.109   5.0321  894.724   24.637  292.700  867.432   34.681  922.527   35.004  359.485   7.1926  370.732   7.0394 -11.24738 10.06414  0.97 
1 1 1    8   11    9 o  594.590   7.1157  2374.87   56.747  146.900  2344.62   80.130  2405.32   80.375  590.786   10.112  598.394   10.014 -7.608032 14.23148  0.95 
1 1 1    8   11   10 o  688.165   8.2465  3194.89   71.884  304.100  3220.08   88.375  3145.64  123.573  692.434   9.5154  683.897   13.471 8.536560 16.49297  0.98 
1 1 1    8   11   11 o  209.984   5.8531  293.120   16.210  291.000  280.954   20.899  311.490   25.682  204.586   7.6161  215.382   8.8898 -10.79611 11.70610  0.55 
1 1 1    8   11   12 o  701.272   7.3516  3307.48   68.454  177.100  3330.86   90.780  3276.67  104.224  704.234   9.6106  698.310   11.127 5.924072 14.70316  0.95 
1 1 1    8   11   13 o  436.494   5.7843  1279.47   33.524  209.700  1276.55   51.142  1281.67   44.391  436.025   8.7446  436.964   7.5740 -0.9389038 11.56869  0.94 
1 1 1    8   11   14 o  202.713   5.4911  273.872   14.154   67.800  281.993   24.414  269.761   17.371  204.931   8.8818  200.494   6.4593 4.436478 10.98220  0.76 
1 1 1    8   11   15 o  359.742   5.4265  865.157   25.923   44.500  893.031   39.837  844.687   34.139  364.727   8.1432  354.757   7.1746 9.969788 10.85295  0.97 
1 1 1    8   11   16 o  500.939   6.1500  1674.57   40.869  215.500  1751.88   63.226  1619.08   53.564  510.774   9.2288  491.103   8.1316 19.67075 12.30008  0.97 
1 1 1    8   11   17 o  529.575   5.8559  1882.83   41.595   4.1000  1894.85   58.944  1870.91   58.706  531.258   8.2719  527.891   8.2911 3.367920 11.71186  0.98 
1 1 1    8   11   18 f  306.659   5.2652  630.362   21.434  238.900  625.005   28.291  637.579   32.837  305.152   6.9121  308.166   7.9444 -3.013733 10.53044  0.95 
1 1 1    8   11   19 o  645.796   7.0103  2803.90   60.140  200.800  2815.31   79.804  2788.90   91.489  647.401   9.1902  644.191   10.588 3.210266 14.02050  0.98 
1 1 1    8   11   20 o  392.171   5.2139  1032.46   27.425  116.100  1045.72   38.958  1019.44   38.614  394.668   7.3593  389.674   7.3879 4.993256 10.42785  0.88 
1 1 1    8   11   21 o  527.798   5.8564  1870.77   41.459  217.700  1875.00   58.752  1866.57   58.512  528.392   8.2898  527.204   8.2745 1.187927 11.71271  0.95 
1 1 1    8   11   22 o  459.889   8.1407  1422.41   50.214   87.700  1406.27   70.925  1438.64   71.102  457.266   11.564  462.512   11.461 -5.245117 16.28147  0.96 
1 1 1    8   11   23 o  620.398   7.3382  2588.18   61.064   66.000  2595.23   86.494  2581.16   86.221  621.241   10.380  619.555   10.376 1.685608 14.67642  0.97 
1 1 1    8   11   24 o  692.820   7.3525  3232.55   67.636  334.500  3259.49   89.724  3197.10  102.935  696.311   9.6068  689.330   11.133 6.981445 14.70491  0.98 
1 1 1    8   11   25 o  525.939   5.9022  1858.64   41.636  170.100  1857.09   58.969  1860.18   58.795  525.719   8.3628  526.160   8.3310 -0.4411621 11.80431  0.97 
1 1 1    8   11   26 o  132.996   4.8696  118.794   8.6733   87.300  127.862   12.396  110.096   12.140  137.974   6.6981  128.019   7.0701 9.954987 9.739122  0.60 
1 1 1    8   11   27 o  257.864   4.8243  446.591   16.684  100.100  455.341   23.731  438.038   23.462  260.363   6.7953  255.365   6.8499 4.998062 9.648634  0.50 
1 1 1    8   11   28 o  154.942   4.8256  161.279   10.027   49.800  165.947   14.285  156.746   14.077  157.153   6.7768  152.730   6.8716 4.422729 9.651100  0.91 
1 1 1    8   11   29 o  240.151   5.5209  388.019   17.775   48.300  379.721   25.352  396.040   24.928  237.612   7.9547  242.689   7.6579 -5.077332 11.04181  0.94 
1 1 1    8   11   30 o  152.964   5.7808  156.154   11.382  ?   152.878   14.152  162.153   19.152  150.785   6.9974  155.143   9.2037 -4.358124 11.56166     ? 
1 1 1    8   11   31 o  113.643   6.5436   86.273   9.7690  ?    83.258   12.506   90.993   15.647  111.174   8.3864  116.112   10.047 -4.938034 13.08728     ? 
1 1 1    8   11   32 o  146.796   5.1987  145.153   10.139  ?   144.432   15.414  145.703   13.462  146.436   7.8477  147.157   6.8204 -0.7205963 10.39734     ? 
1 1 1    8   11   33 o   31.300   7.9327   4.0307   4.3225  ?    9.9535   7.1615   0.6364   5.4214   38.629   12.285   23.971   10.039 14.65878 15.86543     ? 
1 1 1    8   11   34 o  219.449   5.2639  326.621   15.278  ?   312.422   23.370  337.217   20.189  215.152   8.0982  223.746   6.7271 -8.593979 10.52784     ? 
1 1 1    8   11   35 o  151.569   4.8970  154.989   9.9485  ?   148.835   14.103  161.086   14.036  148.554   7.0779  154.584   6.7694 -6.030136 9.793947     ? 
1 1 1    8   11   36 o  280.871   5.3501  533.234   19.952  ?   535.561   26.443  530.158   30.403  281.728   6.9976  280.014   8.0949 1.713257 10.70020     ? 
1 1 1    8   11   37 o   64.806   6.4125   28.465   5.5702  ?    27.251   7.7182   29.784   8.0469   63.365   9.0812   66.247   9.0561 -2.882095 12.82501     ? 
1 1 1    8   11   38 o   75.528   5.7861   38.658   5.8569  ?    39.274   8.4813   38.096   8.0978   76.090   8.3101   74.966   8.0534 1.124100 11.57216     ? 
1 1 1    8   11   39 o   78.593   5.7260   42.101   6.0161  ?    39.172   8.6430   44.853   8.3794   75.883   8.4917   81.304   7.6838 -5.420479 11.45206     ? 
1 1 1    8   11   40 o   80.875   6.0592   44.342   6.5395  ?    38.505   8.9230   51.114   9.6118   75.113   8.8567   86.638   8.2713 -11.52502 12.11843     ? 
1 1 1    8   11   41 o   83.080   6.3236   48.658   6.8109  ?    39.977   10.450   55.069   8.9804   76.185   10.226   89.975   7.4413 -13.79043 12.64721     ? 
1 1 1    8   11   42 o   97.581   5.4774   65.062   7.1466  ?    59.004   10.078   71.192   10.136   92.930   8.0849  102.232   7.3921 -9.301987 10.95484     ? 
1 1 1    8   11   43 o  165.159   5.9376  183.550   12.589  ?   175.937   15.542  198.074   21.466  160.718   7.2096  169.601   9.4362 -8.883194 11.87520     ? 
1 1 1    8   11   44 o  103.526   5.9085   72.285   8.1196  ?    60.186   10.745   88.393   12.398   93.548   8.5631  113.504   8.1433 -19.95635 11.81695     ? 
1 1 1    8   11   45 o   46.070   9.1736   15.604   5.9543  ?    18.676   8.6489   12.836   8.2097   50.081   12.821   42.059   13.124 8.021465 18.34730     ? 
1 1 1    8   11   46 o   82.708   8.3916   52.143   7.9186  ?    43.039   14.460   56.043   9.4637   75.296   14.845   90.120   7.8292 -14.82323 16.78329     ? 
1 1 1    8   11   47 o   40.371   8.6307   12.227   5.2002  ?    8.7579   7.8433   14.948   6.9465   36.066   12.856   44.677   11.518 -8.610840 17.26134     ? 
1 1 1    8   11   48 o   44.779   9.2026   14.918   5.9538  ?    11.188   8.1625   19.158   8.7034   39.378   13.158   50.179   12.869 -10.80111 18.40516     ? 
1 1 1    8   11   49 o   66.783   7.7139   33.927   6.4628  ?    24.097   9.4458   42.578   8.8617   55.840   12.875   77.726   8.5002 -21.88602 15.42782     ? 
1 1 1    8   11   50 o   25.678   8.1831  -2.3543   5.8779  ?   -3.5481   9.2260  -1.5387   7.6260   26.247   11.944   25.109   11.189 1.138586 16.36615     ? 
1 1 1    8   11   51 o   56.576   9.4568   26.410   6.9550  ?    23.318   11.336   28.277   8.8076   52.415   15.222   60.737   11.225 -8.321609 18.91352     ? 
1 1 1    8   11   52 o   23.174   7.2495  -1.8054   4.7676  ?   -8.9166   7.6143   2.7805   6.1146   20.190   9.6937   26.158   10.782 -5.968077 14.49897     ? 
1 1 1    8   11   53 o   25.407   7.8641   0.1561   5.2861  ?   -4.2476   7.9475   3.6498   7.0790   22.948   10.672   27.866   11.554 -4.918413 15.72829     ? 
1 1 1    8   11   54 o   32.405   9.8644   4.6667   6.3380  ?    2.7394   7.0757   12.491   14.257   26.523   11.304   38.286   16.169 -11.76291 19.72874     ? 
1 1 1    8   12    0 o  164.285   6.2754  182.723   13.734  360.000  186.605   19.441  178.855   19.404  166.058   8.7846  162.512   8.9641 0.000000 0.000000  0.28 
1 1 1    8   12    1 o  657.783   7.0565  2908.15   61.641  202.200  2916.46   81.696  2897.16   93.927  658.956   9.2431  656.610   10.665 2.346558 14.11295  0.97 
1 1 1    8   12    2 o  198.655   5.4709  264.281   13.821  292.100  262.885   17.005  266.997   23.724  197.917   6.4059  199.394   8.8706 -1.477463 10.94182  0.33 
1 1 1    8   12    3 o  416.410   6.4318  1167.03   33.930  345.500  1172.24   41.682  1156.81   58.417  417.886   7.4365  414.934   10.496 2.951721 12.86365  0.93 
1 1 1    8   12    4 o  609.164   7.6580  2496.21   59.068  215.300  2501.82   72.484  2485.12  101.912  610.380   8.8536  607.949   12.498 2.430725 15.31602  0.98 
1 1 1    8   12    5 o  222.211   5.8954  334.058   17.203  140.300  344.823   22.371  318.482   26.910  226.653   7.3587  217.770   9.2127 8.883118 11.79089  0.84 
1 1 1    8   12    6 o   78.438   6.0585   42.113   6.2100   11.400   45.636   8.1368   37.198   9.6104   82.456   7.3572   74.421   9.6278 8.035225 12.11699  0.56 
1 1 1    8   12    7 o  417.766   6.7918  1176.05   37.349   21.300  1193.01   48.564  1151.48   58.436  421.527   8.5894  414.006   10.523 7.521240 13.58363  0.96 
1 1 1    8   12    8 o  788.477   8.9492  4162.39   89.270  310.400  4127.92  109.170  4231.95  155.081  783.891   10.383  793.064   14.579 -9.173035 17.89843  0.98 
1 1 1    8   12    9 o  664.241   8.4442  2944.03   73.671  294.200  3069.73  117.804  2863.30   94.409  675.664   12.999  652.819   10.782 22.84509 16.88846  0.98 
1 1 1    8   12   10 o  136.263   5.7920  131.909   9.7866   43.000  147.706   12.212  103.549   16.363  148.362   6.1366  124.164   9.8250 24.19765 11.58392  0.52 
1 1 1    8   12   11 o  455.386   6.2834  1392.49   38.379   53.800  1398.48   54.264  1386.49   54.288  456.367   8.8649  454.405   8.9070 1.962616 12.56671  0.95 
1 1 1    8   12   12 o  902.778   8.7092  5467.04  104.332  249.200  5556.70  160.258  5401.08  137.449  909.043   13.143  896.514   11.430 12.52942 17.41850  0.98 
1 1 1    8   12   13 o  619.215   7.3066  2574.62   60.672   4.1000  2646.94   86.706  2505.24   84.927  627.735   10.298  610.695   10.368 17.04022 14.61311  0.98 
1 1 1    8   12   14 o  601.336   7.6079  2425.34   57.874  237.900  2441.15  100.314  2417.46   70.855  602.631   12.410  600.041   8.8037 2.590149 15.21582  0.97 
1 1 1    8   12   15 o  217.865   4.6013  318.533   13.446  149.200  317.421   19.031  319.641   19.000  217.485   6.5238  218.245   6.4905 -0.7597961 9.202569  0.94 
1 1 1    8   12   16 o  413.639   6.0987  1148.14   33.820   10.600  1199.88   48.451  1098.98   47.230  422.725   8.5451  404.552   8.7039 18.17328 12.19742  0.97 
1 1 1    8   12   17 o  217.443   4.6349  317.336   13.518   42.800  318.862   19.150  315.821   19.084  217.964   6.5504  216.923   6.5590 1.042053 9.269773  0.66 
1 1 1    8   12   18 o  140.060   5.1030  132.105   9.4518   53.600  134.256   12.426  129.152   14.560  141.430   6.5504  138.691   7.8266 2.738403 10.20610  0.83 
1 1 1    8   12   19 f  454.780   5.4904  1388.59   33.490  354.300  1407.35   47.580  1370.18   47.147  457.824   7.7482  451.736   7.7811 6.088318 10.98089  0.94 
1 1 1    8   12   20 o  513.630   6.2292  1770.48   42.479  154.100  1783.01   64.969  1761.13   56.143  515.159   9.4024  512.100   8.1736 3.058716 12.45845  0.97 
1 1 1    8   12   21 o  151.245   5.1170  154.991   10.237  158.500  144.005   15.508  163.477   13.629  146.435   7.8954  156.055   6.5112 -9.620453 10.23393  0.60 
1 1 1    8   12   22 o   70.973   5.9941   32.758   5.6134  289.200   40.995   8.9305   27.377   7.2175   78.111   8.5239   63.834   8.4297 14.27707 11.98816  0.90 
1 1 1    8   12   23 o  271.905   4.8279  496.439   17.607  248.000  493.897   24.965  498.955   24.835  271.210   6.8628  272.599   6.7923 -1.388794 9.655802  0.77 
1 1 1    8   12   24 o  277.800   5.2739  520.065   19.432  239.200  530.370   25.779  506.502   29.574  281.033   6.8388  274.568   8.0304 6.464935 10.54780  0.81 
1 1 1    8   12   25 o  181.303   4.7607  220.742   11.572  103.700  229.622   16.487  212.119   16.247  184.899   6.6480  177.706   6.8161 7.193542 9.521351  0.86 
1 1 1    8   12   26 o  499.843   5.7436  1679.34   38.505  130.200  1656.58   54.358  1702.26   54.551  496.438   8.1634  503.247   8.0816 -6.808990 11.48713  0.97 
1 1 1    8   12   27 o  225.280   4.7598  341.075   14.378   36.500  331.423   20.340  350.716   20.328  222.087   6.8281  228.472   6.6333 -6.385010 9.519658  0.89 
1 1 1    8   12   28 o   70.946   6.2396   34.066   5.9036  284.800   36.916   8.1755   30.962   8.5340   74.080   8.2280   67.813   9.3825 6.266838 12.47921  0.81 
1 1 1    8   12   29 o   70.959   6.6461   33.748   6.3010  ?    35.872   9.4273   32.033   8.4712   72.958   9.6336   68.960   9.1584 3.997787 13.29221     ? 
1 1 1    8   12   30 o  267.997   5.3077  486.936   18.860  ?   510.758   25.223  456.729   28.403  275.568   6.8241  260.427   8.1312 15.14114 10.61535     ? 
1 1 1    8   12   31 o  318.276   5.7917  682.510   24.724  ?   681.533   34.804  683.506   35.129  318.052   8.1584  318.500   8.2230 -0.4482422 11.58348     ? 
1 1 1    8   12   32 o   71.256   6.3366   33.009   5.9404  ?    41.614   9.5868   27.646   7.5684   78.508   9.1041   64.004   8.8161 14.50454 12.67311     ? 
1 1 1    8   12   33 o   21.758   6.6708  -0.9607   3.5761  ?    0.4598   5.4838  -2.0118   4.7172   23.893   10.056   19.622   8.7678 4.271051 13.34160     ? 
1 1 1    8   12   34 o  106.844   5.6114   78.319   7.8517  ?    70.551   12.151   83.887   10.288  102.133   8.8699  111.556   6.8757 -9.422974 11.22275     ? 
1 1 1    8   12   35 o  137.890   4.9345  128.304   9.1232  ?   127.308   13.046  129.257   12.763  137.354   7.0812  138.426   6.8742 -1.072128 9.868988     ? 
1 1 1    8   12   36 o  108.755   5.5592   79.462   8.0393  ?    76.098   10.599   84.019   12.336  106.111   7.4470  111.399   8.2561 -5.288223 11.11850     ? 
1 1 1    8   12   37 o  216.173   4.8430  315.717   14.033  ?   331.867   19.997  300.049   19.697  221.648   6.7263  210.698   6.9697 10.94925 9.686073     ? 
1 1 1    8   12   38 o  199.888   4.8343  270.451   12.955  ?   262.974   18.403  277.796   18.241  197.115   6.9607  202.660   6.7104 -5.544281 9.668550     ? 
1 1 1    8   12   39 o   42.393   8.1420   12.699   4.8101  ?    9.8794   6.6799   15.736   6.9323   37.885   11.841   46.901   11.178 -9.015728 16.28391     ? 
1 1 1    8   12   40 o   73.318   22.115   25.393   38.605  ?    35.732   51.094   11.639   58.932   75.867   31.207   70.769   31.343 5.098061 44.22946     ? 
1 1 1    8   12   41 o  161.465   5.3539  178.881   11.415  ?   169.153   17.483  186.110   15.070  157.368   8.2827  165.562   6.7864 -8.193909 10.70783     ? 
1 1 1    8   12   42 o   73.519   6.3147   37.023   6.2111  ?    33.568   8.5323   40.918   9.0591   69.847   9.1073   77.191   8.7497 -7.343895 12.62934     ? 
1 1 1    8   12   43 o  150.999   6.1709  158.688   11.829  ?   163.632   14.690  149.567   19.952  154.996   7.0661  147.002   10.119 7.993988 12.34180     ? 
1 1 1    8   12   44 o   71.835   7.7633   37.262   7.1219  ?    28.707   10.113   45.681   10.032   62.527   12.495   81.143   9.2171 -18.61608 15.52657     ? 
1 1 1    8   12   45 o  156.284   5.0961  167.916   10.660  ?   157.940   15.222  177.518   14.933  151.580   7.4870  160.989   6.9157 -9.408661 10.19228     ? 
1 1 1    8   12   46 o  110.331   7.4521   92.108   9.6700  ?    73.500   17.546  100.225   11.589  100.102   13.068  120.560   7.1665 -20.45854 14.90429     ? 
1 1 1    8   12   47 o   87.820   5.9767   54.004   7.0209  ?    52.485   10.217   55.362   9.6640   86.495   8.8067   89.144   8.0824 -2.649406 11.95337     ? 
1 1 1    8   12   48 o   80.484   6.6398   45.731   7.1337  ?    44.669   9.5893   47.046   10.675   79.622   8.9790   81.346   9.7839 -1.724770 13.27960     ? 
1 1 1    8   12   49 o   37.617   8.8188   9.8555   5.3014  ?    14.477   8.0150   6.2607   7.0685   43.278   12.864   31.956   12.067 11.32209 17.63766     ? 
1 1 1    8   12   50 o   44.734   9.5752   15.573   6.1510  ?    17.206   9.6898   14.470   7.9605   46.386   14.223   43.083   12.823 3.302914 19.15043     ? 
1 1 1    8   12   51 o   24.647   7.7932  -1.6501   4.9628  ?    2.1798   8.6475  -3.5311   6.0602   28.840   12.399   20.454   9.4447 8.386381 15.58646     ? 
1 1 1    8   12   52 o   34.142   7.9009   7.9703   5.0674  ?   -1.7265   7.6280   15.630   6.7795   24.212   10.956   44.072   11.387 -19.85921 15.80172     ? 
1 1 1    8   12   53 o   33.912   9.1096   8.7205   5.7497  ?    3.9029   10.762   10.645   6.8017   31.574   13.703   36.249   12.007 -4.675201 18.21917     ? 
1 1 1    8   12   54 o   22.302   7.4040  -6.6515   5.8817  ?  -14.4930   8.3525   1.0618   8.2839   18.500   9.1477   26.103   11.645 -7.602642 14.80807     ? 
1 1 1    8   13    0 o  1304.55   18.843 11468.70  310.250   0.0000 11425.70  379.420 11555.45  538.958  1302.33   21.734  1306.77   30.788 0.000000 0.000000  1.00 
1 1 1    8   13    1 o  462.520   8.8680  1432.85   47.898  331.400  1427.37   55.413  1449.04   95.256  461.053   8.9605  463.986   15.306 -2.933838 17.73602  0.75 
1 1 1    8   13    2 o  302.628   8.2530  618.183   31.670  316.400  623.840   38.992  607.216   54.293  304.778   9.5382  300.479   13.471 4.298767 16.50594  0.63 
1 1 1    8   13    3 o  519.144   9.4608  1832.16   57.251   88.000  1852.80   66.427  1772.56  112.889  525.252   9.4287  513.036   16.405 12.21527 18.92165  0.98 
1 1 1    8   13    4 o  168.121   7.1664  190.387   14.225  324.100  190.977   16.581  188.745   27.684  168.679   7.3288  167.563   12.317 1.115891 14.33281  0.91 
1 1 1    8   13    5 o  301.830   7.8986  622.601   27.760  132.400  633.620   32.245  591.052   54.564  307.227   7.8249  296.433   13.723 10.79361 15.79726  0.74 
1 1 1    8   13    6 o  192.108   5.8112  248.097   14.683  259.800  249.460   19.012  246.081   23.113  192.783   7.3524  191.433   9.0014 1.350723 11.62248  0.52 
1 1 1    8   13    7 o  253.036   6.0841  434.569   20.156  283.100  453.412   26.153  407.002   31.633  259.901   7.5022  246.172   9.5803 13.72893 12.16820  0.93 
1 1 1    8   13    8 o  259.710   4.6701  452.567   16.259  140.300  473.509   23.176  432.269   22.816  265.628   6.5049  253.792   6.7026 11.83574 9.340178  0.80 
1 1 1    8   13    9 o  310.984   5.8635  643.472   23.126   63.000  667.006   40.164  631.799   28.286  315.148   9.5015  306.820   6.8733 8.328308 11.72695  0.96 
1 1 1    8   13   10 o  980.743   10.510  6455.80  130.293   72.500  6522.08  226.361  6422.97  159.334  983.952   17.152  977.534   12.152 6.417053 21.02022  0.99 
1 1 1    8   13   11 o  507.824   6.6130  1731.54   45.038   68.900  1772.72   64.064  1691.31   63.328  513.796   9.2961  501.852   9.4079 11.94403 13.22598  0.88 
1 1 1    8   13   12 o  354.591   5.4371  847.358   25.561   75.400  820.583   38.900  867.704   33.910  349.615   8.2953  359.566   7.0310 -9.950195 10.87418  0.95 
1 1 1    8   13   13 o  510.952   5.7465  1752.67   39.383  154.100  1748.12   55.704  1757.22   55.687  510.288   8.1386  511.616   8.1150 -1.327484 11.49298  0.95 
1 1 1    8   13   14 o  683.062   6.7001  3133.74   61.386   71.900  3133.55   86.857  3133.92   86.769  683.042   9.4805  683.083   9.4703 -0.4125977E-01 13.40028  0.98 
1 1 1    8   13   15 o  293.347   4.8185  577.614   18.955   87.500  561.348   26.734  594.057   26.878  289.191   6.8921  297.502   6.7358 -8.311646 9.636983  0.82 
1 1 1    8   13   16 o  329.101   5.3687  725.707   23.445  338.000  736.921   36.010  717.456   30.888  331.278   8.1041  326.923   7.0439 4.354645 10.73745  0.88 
1 1 1    8   13   17 o  555.053   6.4863  2072.25   47.763   51.200  2050.92   72.950  2088.25   63.192  552.481   9.8442  557.625   8.4488 -5.144165 12.97268  0.95 
1 1 1    8   13   18 o  635.871   7.8400  2691.83   63.053  180.200  2640.47   76.893  2797.25  110.164  626.950   9.1439  644.791   12.738 -17.84125 15.68007  0.96 
1 1 1    8   13   19 o  491.989   6.1439  1626.98   40.123   88.900  1633.64   53.115  1618.15   61.232  493.217   8.0288  490.761   9.3021 2.456512 12.28784  0.95 
1 1 1    8   13   20 o  783.582   7.3553  4128.23   77.305  259.200  4144.10  109.550  4112.49  109.103  785.081   10.403  782.082   10.401 2.999329 14.71062  0.99 
1 1 1    8   13   21 o  259.356   5.1712  450.012   17.794  285.200  463.294   27.426  440.355   23.384  262.624   7.7859  256.088   6.8078 6.536041 10.34246  0.71 
1 1 1    8   13   22 o  334.148   5.4147  748.057   24.017   87.500  762.853   36.870  737.153   31.653  336.976   8.1574  331.319   7.1227 5.657318 10.82938  0.96 
1 1 1    8   13   23 o  203.092   5.1111  274.421   13.809  220.600  257.844   18.194  296.948   21.210  195.939   6.9229  210.245   7.5211 -14.30632 10.22217  0.83 
1 1 1    8   13   24 o  440.632   6.3032  1305.51   37.251  185.600  1287.92   52.437  1323.43   52.929  437.634   8.9332  443.630   8.8950 -5.996552 12.60647  0.96 
1 1 1    8   13   25 o  346.846   5.0817  808.294   23.639  346.500  795.579   33.409  821.042   33.453  344.110   7.2383  349.583   7.1346 -5.472595 10.16339  0.96 
1 1 1    8   13   26 o  562.043   6.0781  2125.03   45.820   8.5000  2145.65   65.046  2104.72   64.555  564.750   8.5869  559.335   8.6046 5.415588 12.15628  0.97 
1 1 1    8   13   27 o  183.360   5.1401  227.855   12.505  239.200  241.299   16.817  211.225   18.703  189.497   6.6163  177.223   7.8681 12.27420 10.28013  0.89 
1 1 1    8   13   28 o  390.073   5.6636  1025.03   29.368  ?   1032.39   39.089  1015.49   44.499  391.774   7.4387  388.372   8.5424 3.402039 11.32726     ? 
1 1 1    8   13   29 o  225.827   5.5416  343.580   16.772  ?   330.371   23.833  356.541   23.608  221.503   8.0218  230.151   7.6476 -8.648254 11.08313     ? 
1 1 1    8   13   30 o  154.768   5.5361  161.393   11.480  ?   152.276   16.184  170.627   16.287  150.350   8.0254  159.186   7.6279 -8.835800 11.07215     ? 
1 1 1    8   13   31 o  200.949   5.5818  272.222   15.041  ?   266.274   21.320  278.116   21.224  198.750   7.9974  203.148   7.7890 -4.398041 11.16366     ? 
1 1 1    8   13   32 o   91.940   5.6931   56.726   6.9149  ?    58.818   10.840   55.292   8.9789   93.317   8.6608   90.564   7.3917 2.752960 11.38624     ? 
1 1 1    8   13   33 o  164.585   4.8163  182.636   10.628  ?   177.866   15.105  187.312   14.956  162.442   6.9324  166.729   6.6879 -4.286850 9.632572     ? 
1 1 1    8   13   34 o  115.187   5.4676   89.725   8.3098  ?    89.119   12.948   90.149   10.836  114.780   8.4107  115.595   6.9886 -0.8150253 10.93524     ? 
1 1 1    8   13   35 o  153.244   4.8563  158.479   9.9726  ?   167.907   14.224  149.365   13.986  157.747   6.7225  148.742   7.0103 9.004578 9.712685     ? 
1 1 1    8   13   36 o   85.199   5.9504   48.949   6.7654  ?    46.656   9.0427   51.865   10.196   82.976   8.1249   87.421   8.6957 -4.444504 11.90083     ? 
1 1 1    8   13   37 o   65.901   6.1641   29.541   5.4371  ?    29.327   7.9345   29.731   7.4653   65.645   9.0114   66.158   8.4129 -0.5127106 12.32814     ? 
1 1 1    8   13   38 o   70.489   5.9901   34.037   5.6248  ?    31.362   8.2303   36.382   7.7048   67.800   9.0503   73.179   7.8497 -5.378563 11.98026     ? 
1 1 1    8   13   39 f  111.952   5.1852   85.221   7.7797  ?    82.710   11.115   87.632   10.893  110.298   7.5127  113.606   7.1487 -3.307442 10.37041     ? 
1 1 1    8   13   40 o  130.545   5.0371  115.937   8.8068  ?   109.027   12.479  122.793   12.430  126.610   7.3484  134.479   6.8913 -7.868736 10.07419     ? 
1 1 1    8   13   41 o  112.006   5.2666   85.818   7.8873  ?    79.049   11.247   92.367   11.064  107.558   7.7959  116.454   7.0833 -8.896271 10.53320     ? 
1 1 1    8   13   42 f   43.001   8.6669   12.797   5.2581  ?    17.078   8.1302   9.7187   6.8940   48.448   12.445   37.554   12.066 10.89487 17.33385     ? 
1 1 1    8   13   43 o  169.797   5.4683  198.200   12.300  ?   201.041   16.251  194.390   18.822  171.535   7.0631  168.059   8.3498 3.476303 10.93652     ? 
1 1 1    8   13   44 o  103.258   6.3331   74.524   8.6932  ?    64.143   12.390   84.590   12.200   95.848   9.6374  110.668   8.2192 -14.81937 12.66623     ? 
1 1 1    8   13   45 o   33.981   7.5422   7.4317   4.5528  ?   -1.1778   7.0068   13.723   5.9895   24.718   10.884   43.245   10.444 -18.52699 15.08435     ? 
1 1 1    8   13   46 o   93.071   8.5442   67.421   9.3468  ?    52.299   15.860   75.468   11.570   82.175   14.939  103.967   8.2966 -21.79192 17.08841     ? 
1 1 1    8   13   47 o   41.780   9.6608   12.650   6.1519  ?    14.662   9.6583   11.276   7.9801   44.155   14.291   39.404   13.003 4.750690 19.32164     ? 
1 1 1    8   13   48 o   61.690   8.3057   31.750   6.4854  ?    15.318   9.9631   43.832   8.5432   44.374   14.524   79.007   8.0618 -34.63264 16.61145     ? 
1 1 1    8   13   49 o   82.044   12.539   52.467   12.879  ?    75.456   22.531   41.309   15.696   93.884   18.550   70.205   16.877 23.67921 25.07825     ? 
1 1 1    8   13   50 o   36.387   8.0598   10.019   5.3600  ?   -2.2755   9.0144   16.743   6.6665   26.264   11.894   46.511   10.880 -20.24729 16.11966     ? 
1 1 1    8   13   51 o   28.522   7.6670   3.2603   4.9127  ?   -7.8162   8.0487   9.8373   6.2021   21.444   10.205   35.600   11.445 -14.15626 15.33396     ? 
1 1 1    8   13   52 o   43.387   8.8265   15.385   5.6088  ?    21.508   8.3060   10.252   7.6044   50.968   12.292   35.805   12.670 15.16240 17.65296     ? 
1 1 1    8   13   53 o   40.505   9.2692   14.923   5.8728  ?    11.712   9.5165   16.897   7.4635   36.747   13.971   44.263   12.186 -7.515591 18.53848     ? 
1 1 1    8   14    0 o  1476.52   19.675 14521.45  335.198  180.000 14328.69  384.884 15126.78  682.059  1459.09   19.674  1493.95   34.078 0.000000 0.000000  1.00 
1 1 1    8   14    1 o  499.970   6.9532  1683.68   44.033  219.800  1693.46   54.102  1664.48   75.786  502.253   8.0309  497.687   11.353 4.566193 13.90632  0.94 
1 1 1    8   14    2 o  698.988   8.3300  3296.30   73.737   47.500  3322.29   90.633  3245.41  126.816  703.331   9.6073  694.644   13.611 8.687195 16.66004  0.96 
1 1 1    8   14    3 o  342.106   6.1202  795.322   26.479  141.800  815.379   32.651  756.787   45.258  348.552   6.9840  335.660   10.052 12.89267 12.24033  0.96 
1 1 1    8   14    4 o  345.852   6.3912  799.689   29.110  204.800  785.207   37.585  821.399   46.020  341.995   8.1936  349.709   9.8109 -7.714294 12.78239  0.91 
1 1 1    8   14    5 o  629.980   8.2194  2662.66   68.085  109.800  2644.63   87.848  2689.77  107.741  627.441   10.438  632.519   12.699 -5.078308 16.43883  0.96 
1 1 1    8   14    6 o  125.801   5.8163  106.783   9.6084   94.200  103.528   15.102  108.997   12.454  124.168   9.0680  127.434   7.2862 -3.265594 11.63255  0.02 
1 1 1    8   14    7 o  605.700   10.260  2489.49   72.234   41.100  2425.47  143.288  2511.30   83.640  599.949   17.806  611.451   10.198 -11.50220 20.51983  0.94 
1 1 1    8   14    8 o  553.349   9.6784  2056.36   71.833  203.000   0.0000   0.0000  2056.36   71.833  ?   ?   553.349   9.6784      ?      ?  0.96 
1 1 1    8   14    9 o  532.901   9.1099  1881.12   52.300  208.500  1956.79  117.395  1862.39   58.418  539.100   16.235  526.703   8.2691 12.39783 18.21971  0.98 
1 1 1    8   14   10 o  876.801   9.1347  5169.00  107.429  100.400  5174.26  152.008  5163.76  151.846  877.246   12.919  876.355   12.918 0.8905029 18.26942  0.98 
1 1 1    8   14   11 o  298.871   5.8919  603.245   22.307  106.500  610.630   27.457  588.906   38.260  301.634   6.7866  296.108   9.6332 5.526154 11.78379  0.83 
1 1 1    8   14   12 o  598.383   6.2093  2404.28   49.833  134.200  2443.88   70.826  2365.45   70.129  603.265   8.7531  593.500   8.8095 9.764038 12.41868  0.98 
1 1 1    8   14   13 o  260.697   4.7309  456.176   16.542  202.000  451.981   23.401  460.366   23.387  259.498   6.7233  261.896   6.6576 -2.398010 9.461823  0.84 
1 1 1    8   14   14 o  280.380   5.1085  524.944   19.061   5.0000  506.677   25.229  549.236   29.094  274.741   6.8464  286.018   7.5839 -11.27673 10.21704  0.18 
1 1 1    8   14   15 o  251.215   4.7049  423.608   15.853   36.500  422.544   22.436  424.669   22.404  250.900   6.6667  251.531   6.6408 -0.6311493 9.409844  0.87 
1 1 1    8   14   16 o  636.241   6.4430  2719.25   54.983  295.900  2700.27   77.650  2738.33   77.865  634.012   9.1310  638.470   9.0924 -4.457703 12.88592  0.97 
1 1 1    8   14   17 o  367.519   5.5406  897.269   27.002  132.900  969.292   42.058  846.765   35.219  379.906   8.2537  355.132   7.3937 24.77344 11.08113  0.89 
1 1 1    8   14   18 o  418.843   5.3277  1177.99   29.930   0.1000  1186.02   42.448  1170.04   42.209  420.263   7.5303  417.422   7.5388 2.840698 10.65545  0.94 
1 1 1    8   14   19 o  577.607   6.6307  2243.34   50.829  110.900  2248.12   67.221  2236.96   77.672  578.421   8.6643  576.793   10.040 1.627686 13.26148  0.98 
1 1 1    8   14   20 o  141.379   4.7608  134.194   9.0239  247.200  139.767   12.843  128.760   12.682  144.280   6.6365  138.478   6.8278 5.802139 9.521656  0.87 
1 1 1    8   14   21 o  102.477   6.2473   72.079   8.0416  300.900   66.164   13.788   75.128   9.8996   99.183   10.364  105.771   6.9779 -6.588654 12.49451  0.76 
1 1 1    8   14   22 o  463.660   5.5555  1444.66   34.549  239.700  1430.84   48.807  1458.54   48.913  461.434   7.8858  465.886   7.8275 -4.451874 11.11102  0.96 
1 1 1    8   14   23 o  216.480   5.1851  314.942   14.890   50.700  315.426   19.664  314.291   22.798  216.704   6.7651  216.256   7.8597 0.4482422 10.37021  0.88 
1 1 1    8   14   24 o  433.956   5.4424  1265.52   31.665  353.000  1215.68   44.488  1316.69   45.079  425.285   7.7990  442.627   7.5930 -17.34189 10.88478  0.87 
1 1 1    8   14   25 o  370.374   5.1700  922.146   25.683  352.400  914.512   36.355  929.750   36.287  368.839   7.3486  371.908   7.2742 -3.069031 10.34008  0.97 
1 1 1    8   14   26 o  242.044   5.1416  393.902   16.571   59.900  394.231   22.147  393.483   24.978  242.194   6.8174  241.894   7.6984 0.3007050 10.28312  0.90 
1 1 1    8   14   27 o  232.792   5.2008  367.088   16.072  ?   385.670   21.586  343.972   24.076  239.507   6.7195  226.078   7.9398 13.42946 10.40157     ? 
1 1 1    8   14   28 o  255.027   5.5796  437.822   19.053  ?   403.940   26.653  473.233   27.247  244.910   8.1135  265.145   7.6615 -20.23520 11.15923     ? 
1 1 1    8   14   29 o  270.305   6.3218  496.874   22.380  ?   472.561   35.242  513.305   28.971  264.542   9.9321  276.068   7.8240 -11.52628 12.64366     ? 
1 1 1    8   14   30 o  227.799   5.1978  347.620   15.702  ?   362.004   24.300  337.308   20.574  231.758   7.8171  223.841   6.8527 7.916931 10.39552     ? 
1 1 1    8   14   31 o  248.295   5.6325  415.919   18.749  ?   433.464   26.687  398.819   26.347  253.487   7.8492  243.104   8.0801 10.38316 11.26494     ? 
1 1 1    8   14   32 o  158.995   4.8715  170.376   10.388  ?   172.489   14.754  168.298   14.630  159.975   6.8759  158.016   6.9026 1.958206 9.742909     ? 
1 1 1    8   14   33 o  166.847   4.8174  187.857   10.774  ?   180.824   15.281  194.809   15.193  163.719   6.9585  169.974   6.6640 -6.254776 9.634802     ? 
1 1 1    8   14   34 o  198.106   5.2024  266.212   13.651  ?   257.754   20.841  272.569   18.066  195.216   7.9594  200.995   6.7014 -5.778748 10.40483     ? 
1 1 1    8   14   35 o   32.439   7.6534   6.6169   4.0938  ?    3.1219   6.1041   9.4741   5.5190   28.037   11.043   36.840   10.599 -8.802841 15.30677     ? 
1 1 1    8   14   36 o  182.275   5.2308  225.710   12.664  ?   230.539   16.882  219.497   19.150  184.644   6.8164  179.905   7.9360 4.738663 10.46153     ? 
1 1 1    8   14   37 o  101.612   5.2433   70.114   7.1381  ?    67.592   10.209   72.526   9.9838   99.788   7.6278  103.435   7.1962 -3.646599 10.48659     ? 
1 1 1    8   14   38 o   54.456   7.1988   20.993   5.0536  ?    20.906   7.4071   21.069   6.9123   54.253   10.559   54.659   9.7877 -0.4064064 14.39755     ? 
1 1 1    8   14   39 o   84.401   5.5806   48.632   6.3052  ?    45.687   8.9849   51.490   8.8504   81.828   8.1863   86.974   7.5866 -5.146454 11.16122     ? 
1 1 1    8   14   40 o  147.293   5.4826  150.244   10.582  ?   136.820   16.391  159.837   13.856  141.250   8.6515  153.336   6.7371 -12.08601 10.96527     ? 
1 1 1    8   14   41 o   94.751   6.2715   61.990   7.9119  ?    57.600   11.642   65.759   10.786   91.457   9.4901   98.045   8.2016 -6.587845 12.54304     ? 
1 1 1    8   14   42 o   28.772   8.1349  -1.9488   4.5794  ?    10.522   9.2082  -6.0466   5.2784   39.889   13.956   17.655   8.3619 22.23434 16.26976     ? 
1 1 1    8   14   43 o   39.517   8.6574   10.640   5.9816  ?    18.398   7.7484  -0.8024   9.4101   49.966   11.758   29.068   12.711 20.89794 17.31480     ? 
1 1 1    8   14   44 o   53.773   8.0301   21.239   5.6098  ?    20.959   7.9670   21.513   7.9005   53.374   11.470   54.172   11.241 -0.7982483 16.06020     ? 
1 1 1    8   14   45 o  136.044   6.8523  131.661   11.989  ?   128.051   19.786  133.755   15.070  133.500   11.050  138.588   8.1071 -5.087494 13.70465     ? 
1 1 1    8   14   46 o   25.304   7.2105   0.7315   4.2702  ?   -6.3159   6.5319   5.9914   5.6430   20.055   9.4386   30.553   10.903 -10.49803 14.42108     ? 
1 1 1    8   14   47 o   28.914   8.2731   3.4212   4.9993  ?    2.0967   6.9852   4.8120   7.1581   27.359   11.421   30.470   11.972 -3.110327 16.54617     ? 
1 1 1    8   14   48 o   17.512   5.9108  -6.6156   3.8601  ?   -6.0071   5.6758  -7.1392   5.2653   18.305   8.6700   16.720   8.0363 1.585062 11.82165     ? 
1 1 1    8   14   49 o   25.102   7.4985  -0.3942   4.7443  ?   -6.6759   6.8971   5.2475   6.5363   20.279   9.5912   29.925   11.529 -9.645523 14.99702     ? 
1 1 1    8   14   50 o   27.993   8.1055   3.0582   4.8578  ?    6.1495   7.4433   0.7645   6.4115   31.400   12.245   24.585   10.623 6.814320 16.21105     ? 
1 1 1    8   14   51 o   19.724   6.5561  -4.8658   4.3864  ?   -4.4527   6.6490  -5.1841   5.8367   20.716   9.6764   18.733   8.8486 1.982277 13.11221     ? 
1 1 1    8   14   52 o   36.032   9.1706   10.578   5.6685  ?    11.279   7.6764   9.7377   8.4063   36.920   12.753   35.144   13.182 1.776756 18.34129     ? 
1 1 1    8   15    0 o  628.701   12.787  2660.86  107.554  180.000  2527.78  149.535  2803.48  154.810  612.366   18.242  645.035   17.925 -0.000000 0.000000  1.00 
1 1 1    8   15    1 o  873.743   11.167  5136.72  130.837  190.700  4970.50  183.090  5310.19  187.037  859.285   15.886  888.201   15.700 -28.91632 22.33455  0.97 
1 1 1    8   15    2 o  461.186   7.7287  1428.93   47.802   13.800  1395.92   67.372  1462.39   67.834  455.816   11.020  466.556   10.840 -10.73969 15.45738  0.96 
1 1 1    8   15    3 o  243.596   6.5215  398.420   21.283  293.000  425.102   30.374  372.685   29.830  251.615   8.9999  235.578   9.4404 16.03734 13.04297  0.97 
1 1 1    8   15    4 o  712.125   9.7126  3410.65   92.772  247.100  3393.35  131.092  3428.00  131.305  710.313   13.760  713.937   13.712 -3.623840 19.42527  0.94 
1 1 1    8   15    5 o  173.969   6.4138  203.754   14.898   44.000  180.694   21.009  227.079   21.129  164.030   9.5488  183.908   8.5656 -19.87735 12.82767  0.89 
1 1 1    8   15    6 o  265.909   6.0611  472.630   21.181  341.500  485.128   33.696  464.466   27.234  268.773   9.3468  263.044   7.7190 5.729340 12.12212  0.91 
1 1 1    8   15    7 f  502.418   7.3477  1691.22   48.490  359.500  1718.32   77.078  1673.46   62.380  505.655   11.365  499.180   9.3167 6.475098 14.69544  0.95 
1 1 1    8   15    8 o  190.314   5.7987  246.443   13.739  163.400  234.296   24.197  252.222   16.691  186.766   9.6592  193.863   6.4188 -7.097397 11.59744  0.66 
1 1 1    8   15    9 o  710.399   7.3977  3389.08   69.770  145.000  3404.37  106.663  3377.65   92.241  711.703   11.174  709.094   9.6983 2.609314 14.79544  0.98 
1 1 1    8   15   10 o  587.406   6.6338  2310.83   51.726  160.700  2270.95   68.141  2365.06   79.462  581.505   8.7363  593.306   9.9852 -11.80072 13.26751  0.95 
1 1 1    8   15   11 o  687.669   6.7294  3176.85   62.070  179.300  3181.07   87.884  3172.66   87.676  688.124   9.5218  687.214   9.5118 0.9093628 13.45879  0.94 
1 1 1    8   15   12 o  553.058   5.9727  2054.15   44.306   74.000  2064.63   62.789  2043.74   62.527  554.464   8.4428  551.652   8.4504 2.812500 11.94533  0.95 
1 1 1    8   15   13 o  210.213   4.6315  296.662   13.055   98.700  288.175   18.458  305.157   18.467  207.202   6.6414  213.225   6.4571 -6.022934 9.262957  0.45 
1 1 1    8   15   14 o  653.860   6.5408  2872.15   57.364   31.700  2858.87   81.071  2885.46   81.179  652.345   9.2653  655.376   9.2349 -3.030823 13.08164  0.96 
1 1 1    8   15   15 o  333.759   5.6266  750.941   24.900  342.900  768.398   33.034  727.971   37.892  338.304   7.2800  329.214   8.5812 9.090240 11.25320  0.92 
1 1 1    8   15   16 o  321.096   4.9552  692.229   21.335  214.500  671.332   30.064  713.433   30.284  316.209   7.0883  325.982   6.9261 -9.772919 9.910323  0.46 
1 1 1    8   15   17 o  360.039   5.4802  862.099   26.179  193.000  927.018   40.656  816.116   34.217  371.474   8.1597  348.604   7.3178 22.86996 10.96045  0.95 
1 1 1    8   15   18 o  594.184   6.2131  2372.47   49.516  278.800  2394.04   70.250  2351.17   69.803  596.869   8.7749  591.498   8.7983 5.371155 12.42614  0.98 
1 1 1    8   15   19 o  635.911   6.9769  2716.40   58.885  327.500  2701.71   77.749  2736.17   90.180  634.011   9.1426  637.812   10.541 -3.800720 13.95371  0.97 
1 1 1    8   15   20 o  377.526   5.1708  957.393   26.183  186.600  965.716   37.135  949.166   36.922  379.159   7.3020  375.894   7.3231 3.264771 10.34155  0.96 
1 1 1    8   15   21 o  430.219   5.8376  1241.08   33.334  116.900  1265.13   51.186  1223.38   43.924  433.761   8.7978  426.678   7.6750 7.082672 11.67510  0.97 
1 1 1    8   15   22 o  496.294   5.7268  1655.59   38.119  272.000  1630.58   53.818  1680.76   54.000  492.527   8.1465  500.062   8.0509 -7.534973 11.45352  0.95 
1 1 1    8   15   23 o  821.518   8.2148  4539.21   89.562   9.3000  4471.79  117.972  4630.93  137.600  814.642   10.797  828.394   12.384 -13.75220 16.42950  0.99 
1 1 1    8   15   24 o  246.215   4.7991  407.374   15.849  115.300  409.962   22.497  404.825   22.330  246.991   6.7909  245.439   6.7830 1.551788 9.598229  0.92 
1 1 1    8   15   25 o  109.943   5.6658   81.245   8.3459  ?    86.772   11.983   76.039   11.630  113.578   7.8662  106.309   8.1564 7.268250 11.33150     ? 
1 1 1    8   15   26 o  170.155   4.7750  194.686   10.898  ?   195.200   15.456  194.177   15.368  170.378   6.7632  169.932   6.7425 0.4457550 9.549982     ? 
1 1 1    8   15   27 o  202.752   5.0923  273.285   13.738  ?   302.810   21.119  251.625   18.088  212.110   7.4231  193.394   6.9731 18.71547 10.18461     ? 
1 1 1    8   15   28 o  148.699   5.9892  148.955   11.769  ?   148.498   15.369  149.603   18.298  148.488   7.7169  148.910   9.1614 -0.4222260 11.97840     ? 
1 1 1    8   15   29 o  123.114   4.9507  102.075   8.1740  ?   101.974   11.661  102.172   11.461  123.050   7.0652  123.179   6.9370 -0.1289978 9.901452     ? 
1 1 1    8   15   30 o  165.354   5.8577  180.023   12.222  ?   197.925   21.714  171.722   14.786  171.057   9.4642  159.651   6.9049 11.40540 11.71533     ? 
1 1 1    8   15   31 o  107.878   5.9952   78.725   8.6554  ?    72.310   12.186   85.258   12.296  103.407   8.7856  112.349   8.1599 -8.941185 11.99046     ? 
1 1 1    8   15   32 o  101.025   5.6694   68.084   7.6294  ?    61.154   10.100   77.293   11.643   95.126   7.9158  106.924   8.1183 -11.79743 11.33875     ? 
1 1 1    8   15   33 o   66.419   8.4994   33.207   6.5647  ?    25.099   11.945   36.717   7.8579   59.160   15.024   73.678   7.9514 -14.51825 16.99881     ? 
1 1 1    8   15   34 f  125.019   6.1572  104.981   9.5990  ?   109.017   17.214  103.160   11.564  126.483   10.147  123.555   6.9777 2.927437 12.31449     ? 
1 1 1    8   15   35 o   48.424   8.4364   16.987   5.5051  ?    13.125   8.1003   20.302   7.5045   43.299   12.946   53.550   10.820 -10.25137 16.87279     ? 
1 1 1    8   15   36 o  159.570   5.3490  174.139   11.251  ?   164.888   17.344  180.861   14.783  155.690   8.3054  163.450   6.7431 -7.760422 10.69805     ? 
1 1 1    8   15   37 o  166.038   4.8960  187.391   10.875  ?   173.671   15.494  200.712   15.267  159.953   7.2216  172.123   6.6130 -12.16960 9.791983     ? 
1 1 1    8   15   38 o  235.025   4.8888  375.210   15.399  ?   357.503   21.756  392.984   21.798  229.401   7.0708  240.650   6.7531 -11.24969 9.777555     ? 
1 1 1    8   15   39 o   38.244   8.0928   9.7930   4.5998  ?    14.366   6.9296   6.1907   6.1501   44.599   11.507   31.890   11.382 12.70890 16.18568     ? 
1 1 1    8   15   40 o   67.014   7.0486   31.958   6.0247  ?    38.993   8.4327   24.623   8.6106   75.467   8.3307   58.560   11.372 16.90693 14.09721     ? 
1 1 1    8   15   41 o  118.470   5.1512   95.877   8.1810  ?    93.168   11.638   98.524   11.503  116.772   7.4304  120.168   7.1365 -3.395897 10.30243     ? 
1 1 1    8   15   42 o  191.209   6.0742  255.504   14.622  ?   244.985   25.169  260.863   17.965  187.148   10.027  195.270   6.8592 -8.121948 12.14831     ? 
1 1 1    8   15   43 o   41.168   8.5503   12.427   5.2271  ?    16.230   7.1411   8.0371   7.6718   46.933   11.446   35.404   12.705 11.52893 17.10061     ? 
1 1 1    8   15   44 o   25.152   7.0058  -1.8521   4.4729  ?    7.7429   6.0163 -13.7104   6.6883   33.488   11.296   16.816   8.2903 16.67270 14.01164     ? 
1 1 1    8   15   45 o   32.157   9.0414   4.2458   5.1917  ?    8.2145   10.346   2.9102   6.0020   37.396   14.478   26.918   10.834 10.47844 18.08281     ? 
1 1 1    8   15   46 o   38.405   8.4848   10.183   5.3167  ?    16.786   7.5487   3.6822   7.4897   47.057   11.940   29.754   12.058 17.30262 16.96957     ? 
1 1 1    8   15   47 o   69.064   9.7497   37.525   7.6901  ?    38.145   8.8962   35.694   15.295   73.227   9.0576   64.902   17.268 8.324852 19.49931     ? 
1 1 1    8   15   48 o   21.018   6.8147  -5.0361   4.5773  ?    0.0609   6.3541 -10.5341   6.5994   24.231   10.523   17.806   8.6625 6.425501 13.62944     ? 
1 1 1    8   15   49 o   24.823   7.5651   0.9058   4.5578  ?    1.3836   6.7633   0.5082   6.1690   25.691   11.003   23.956   10.385 1.734848 15.13013     ? 
1 1 1    8   15   50 o   30.982   8.4846   5.7588   5.0656  ?    9.1579   7.6943   3.1585   6.7298   34.784   12.689   27.180   11.267 7.603365 16.96911     ? 
1 1 1    8   15   51 o   84.519   6.2655   52.947   7.0833  ?    49.935   10.155   55.800   9.8850   81.816   9.2539   87.223   8.4493 -5.407372 12.53098     ? 
1 1 1    8   15   52 o   39.972   9.4029   14.826   5.9644  ?    12.649   9.5038   16.241   7.6608   37.252   14.008   42.692   12.547 -5.439922 18.80573     ? 
1 1 1    8   16    0 o  1004.72   14.401  6846.88  168.190  180.000  6892.87  194.785  6712.12  333.436  1012.61   14.348  996.839   24.973 0.000000 0.000000  1.00 
1 1 1    8   16    1 o  548.582   6.4074  2021.23   46.663  358.600  2022.00   61.737  2020.20   71.267  548.759   8.3876  548.404   9.6886 0.3547363 12.81489  0.96 
1 1 1    8   16    2 o  756.164   8.7441  3845.13   83.709  137.500  3845.81  102.660  3843.78  144.603  756.594   10.116  755.734   14.265 0.8594360 17.48819  0.98 
1 1 1    8   16    3 o  247.319   5.7047  411.862   17.931  270.500  414.410   22.111  406.967   30.647  248.485   6.6340  246.152   9.2824 2.332581 11.40934  0.31 
1 1 1    8   16    4 o  355.974   6.1798  857.274   27.871   85.300  870.568   34.339  831.613   47.710  360.129   7.1089  351.818   10.110 8.311310 12.35954  0.94 
1 1 1    8   16    5 o  670.732   8.5587  3023.74   75.521  135.900  3017.78   97.666  3032.59  119.102  670.084   10.866  671.380   13.226 -1.295776 17.11739  0.98 
1 1 1    8   16    6 o   67.595   6.3165   30.437   5.5209   47.700   29.769   6.9045   31.621   9.1937   66.588   7.7306   68.602   9.9915 -2.014000 12.63295  0.82 
1 1 1    8   16    7 o  850.369   8.9503  4864.41  102.087  236.200  4859.68  144.368  4869.15  144.377  849.954   12.663  850.784   12.652 -0.8306274 17.90060  0.98 
1 1 1    8   16    8 o  244.351   5.7022  392.833   17.596  162.200  424.706   31.115  377.849   21.335  251.443   9.2259  237.259   6.7040 14.18384 11.40448  0.89 
1 1 1    8   16    9 o  321.533   5.2528  690.859   22.458  321.700  717.837   34.358  670.732   29.676  326.969   7.8343  316.097   6.9994 10.87177 10.50557  0.88 
1 1 1    8   16   10 o  442.224   5.8363  1312.37   34.261  333.900  1306.93   45.269  1319.66   52.418  441.194   7.6497  443.254   8.8166 -2.060364 11.67264  0.96 
1 1 1    8   16   11 o  319.656   4.9081  685.915   21.042  312.200  697.521   29.837  674.430   29.680  322.348   6.9008  316.964   6.9813 5.384064 9.816273  0.90 
1 1 1    8   16   12 o  278.433   5.5537  541.664   19.869   49.200  678.920   27.141  383.171   29.165  318.040   6.3624  238.825   9.1045 79.21489 11.10731  0.88 
1 1 1    8   16   13 o  598.184   6.2240  2403.70   49.937   15.700  2424.21   70.831  2383.44   70.414  600.722   8.7907  595.646   8.8134 5.076172 12.44798  0.98 
1 1 1    8   16   14 o  278.677   4.8096  521.437   17.975  358.300  510.893   25.389  532.034   25.452  275.849   6.8620  281.505   6.7409 -5.655304 9.619106  0.89 
1 1 1    8   16   15 o  674.219   6.6726  3055.64   60.341  336.800  3036.08   85.229  3075.31   85.442  672.052   9.4550  676.386   9.4178 -4.333984 13.34510  0.97 
1 1 1    8   16   16 o  448.038   5.4693  1348.35   32.868  359.100  1340.65   46.467  1356.07   46.497  446.755   7.7544  449.322   7.7151 -2.566345 10.93865  0.91 
1 1 1    8   16   17 o  203.672   15.314  283.495   39.231  258.700  276.150   68.106  287.142   47.992  201.241   25.232  206.103   17.360 -4.862610 30.62718  0.90 
1 1 1    8   16   18 o  357.655   5.4617  856.718   25.990  250.000  838.879   34.464  880.239   39.574  353.389   7.2708  361.921   8.1522 -8.532013 10.92349  0.94 
1 1 1    8   16   19 o  350.166   6.1362  813.900   27.264  352.000  792.863   33.308  856.617   47.462  343.532   7.2287  356.799   9.9175 -13.26657 12.27233  0.90 
1 1 1    8   16   20 o  103.233   5.0624   71.600   7.0089   38.100   71.305   9.9759   71.887   9.8495  103.022   7.2193  103.445   7.0988 -0.4223862 10.12478  0.89 
1 1 1    8   16   21 o  487.503   6.1497  1597.51   39.787  219.000  1604.90   60.915  1592.00   52.544  488.386   9.2989  486.619   8.0503 1.767487 12.29948  0.85 
1 1 1    8   16   22 o  315.582   4.9705  669.263   21.038  200.100  683.139   29.931  655.716   29.575  318.818   6.9994  312.347   7.0593 6.470428 9.941075  0.93 
1 1 1    8   16   23 o  368.026   5.5832  911.243   27.281   66.600  913.100   36.122  908.777   41.621  368.538   7.3074  367.515   8.4433 1.023407 11.16634  0.92 
1 1 1    8   16   24 o  422.894   5.8146  1205.50   32.683  ?   1217.47   43.514  1190.01   49.505  425.413   7.6259  420.376   8.7798 5.036133 11.62928     ? 
1 1 1    8   16   25 o  257.294   4.8451  445.154   16.717  ?   458.220   23.824  432.479   23.464  261.018   6.8049  253.571   6.8988 7.447464 9.690187     ? 
1 1 1    8   16   26 o  330.475   6.1196  733.219   25.646  ?   745.070   44.322  727.255   31.445  332.208   9.9469  328.741   7.1314 3.467163 12.23919     ? 
1 1 1    8   16   27 o  156.918   6.0362  165.088   12.506  ?   171.296   19.645  160.857   16.217  159.316   9.1933  154.519   7.8245 4.796829 12.07232     ? 
1 1 1    8   16   28 o  149.612   5.1907  149.855   10.313  ?   157.637   15.900  144.202   13.551  152.902   7.7527  146.322   6.9044 6.579468 10.38149     ? 
1 1 1    8   16   29 o  223.171   5.2273  338.613   15.397  ?   318.600   23.597  353.451   20.318  217.262   8.0976  229.081   6.6127 -11.81842 10.45456     ? 
1 1 1    8   16   30 o  162.832   5.9328  176.493   12.123  ?   186.914   21.592  171.696   14.650  166.076   9.6930  159.588   6.8439 6.487976 11.86561     ? 
1 1 1    8   16   31 o  244.329   4.8440  402.704   15.873  ?   400.025   22.537  405.341   22.361  243.512   6.8999  245.145   6.8006 -1.633331 9.687947     ? 
1 1 1    8   16   32 o  139.617   5.3309  131.673   9.8854  ?   131.169   13.086  132.343   15.086  139.381   6.9999  139.853   8.0422 -0.4717255 10.66188     ? 
1 1 1    8   16   33 o  220.038   5.2346  329.474   15.237  ?   314.761   23.274  340.511   20.157  215.541   8.0503  224.536   6.6930 -8.994995 10.46918     ? 
1 1 1    8   16   34 o  153.164   4.8781  158.829   10.011  ?   152.624   14.274  164.836   14.045  150.181   7.0860  156.146   6.7062 -5.965469 9.756269     ? 
1 1 1    8   16   35 o  149.079   5.3083  150.540   10.507  ?   148.987   13.876  152.626   16.087  148.298   6.9759  149.860   8.0031 -1.562317 10.61657     ? 
1 1 1    8   16   36 o  233.392   6.9843  372.374   21.667  ?   383.010   33.117  364.412   28.651  235.979   10.463  230.805   9.2548 5.173538 13.96866     ? 
1 1 1    8   16   37 o   83.222   5.6963   47.258   6.3121  ?    54.911   9.0840   40.114   8.7771   89.827   7.5395   76.618   8.5408 13.20859 11.39252     ? 
1 1 1    8   16   38 o   95.479   5.3886   62.111   6.8978  ?    64.181   9.9362   60.185   9.5833   97.010   7.6362   93.948   7.6050 3.062004 10.77720     ? 
1 1 1    8   16   39 o   98.804   6.2938   67.394   8.0533  ?    68.470   10.200   65.614   13.122  100.171   7.5919   97.436   10.040 2.735687 12.58750     ? 
1 1 1    8   16   40 o   51.001   7.9395   18.752   5.3021  ?    15.240   7.3135   22.643   7.6978   45.768   11.828   56.234   10.594 -10.46588 15.87895     ? 
1 1 1    8   16   41 o  114.727   6.1068   91.496   9.3002  ?   106.805   13.209   76.446   13.097  124.576   7.9051  104.878   9.3101 19.69827 12.21350     ? 
1 1 1    8   16   42 o   69.759   7.3431   34.050   6.8544  ?    36.936   10.108   31.593   9.3259   72.478   10.398   67.040   10.371 5.438705 14.68619     ? 
1 1 1    8   16   43 o   30.571   7.9915   5.2854   4.5048  ?    2.0650   6.5797   8.1268   6.1805   26.942   11.152   34.200   11.449 -7.257591 15.98302     ? 
1 1 1    8   16   44 o   48.826   9.4348   18.003   6.4565  ?    23.202   9.4948   13.531   8.8058   55.117   13.046   42.535   13.633 12.58221 18.86956     ? 
1 1 1    8   16   45 o   22.933   7.0431  -2.7817   4.5989  ?  -13.2326   7.5143   3.4775   5.8153   18.568   9.0789   27.297   10.770 -8.729294 14.08630     ? 
1 1 1    8   16   46 o   34.991   8.5438   8.6251   4.9802  ?    5.9512   7.3711   10.871   6.7552   31.893   12.255   38.090   11.908 -6.197689 17.08759     ? 
1 1 1    8   16   47 o   53.418   15.988   21.713   20.239  ?    9.8738   28.793   33.274   28.453   48.118   21.570   58.718   23.605 -10.59923 31.97568     ? 
1 1 1    8   16   48 f   90.863   5.9780   59.460   7.2811  ?    59.173   10.462   59.730   10.140   90.530   8.6158   91.196   8.2894 -0.6661911 11.95599     ? 
1 1 1    8   16   49 o   57.608   7.8303   25.900   5.8563  ?    23.339   8.7708   27.961   7.8669   53.705   12.423   61.511   9.5352 -7.806210 15.66050     ? 
1 1 1    8   16   50 o   23.561   7.3977  -0.7880   4.7643  ?   -3.6589   6.8999   1.8282   6.5867   21.635   10.021   25.486   10.885 -3.850695 14.79547     ? 
1 1 1    8   16   51 o   35.638   8.8153   10.099   5.7092  ?    3.4368   8.1948   16.383   7.9585   28.221   12.100   43.056   12.823 -14.83516 17.63063     ? 
1 1 1    8   17    0 o  381.371   8.4984  999.405   37.656   0.0000  1020.48   43.806  939.750   73.702  389.677   8.3899  373.064   14.782 0.000000 0.000000  0.22 
1 1 1    8   17    1 o  435.875   5.8120  1281.59   33.563  254.700  1315.44   44.471  1236.80   51.161  442.640   7.4903  429.109   8.8889 13.53119 11.62398  0.91 
1 1 1    8   17    2 o  351.666   5.9074  827.912   25.262  115.500  824.372   29.931  836.681   47.105  350.463   6.3672  352.869   9.9523 -2.405701 11.81482  0.96 
1 1 1    8   17    3 o  437.131   6.5127  1263.94   36.152  200.200  1224.55   44.148  1344.11   62.985  427.060   7.7072  447.202   10.501 -20.14191 13.02546  0.81 
1 1 1    8   17    4 o  580.988   7.4514  2250.11   54.831   87.000  2213.28   67.001  2324.79   95.406  574.049   8.7018  587.927   12.098 -13.87762 14.90274  0.98 
1 1 1    8   17    5 o  150.715   5.4980  148.232   10.675  192.700  138.128   13.165  167.625   18.240  143.448   6.8424  157.981   8.6077 -14.53351 10.99591  0.80 
1 1 1    8   17    6 o  221.564   5.6515  328.241   15.940  322.900  325.244   19.615  334.070   27.353  220.124   6.6435  223.003   9.1446 -2.879486 11.30305  0.70 
1 1 1    8   17    7 o  283.244   5.5589  538.704   21.119   43.600  540.988   29.921  536.436   29.812  283.842   7.8590  282.645   7.8638 1.196930 11.11771  0.38 
1 1 1    8   17    8 o  188.406   4.9730  237.651   12.404   67.900  234.364   16.229  242.267   19.235  186.858   6.4754  189.953   7.5494 -3.095016 9.946067  0.85 
1 1 1    8   17    9 o  311.313   57.248  766.382  241.564  119.900  811.530  341.621  721.233  341.626  321.167   79.684  301.460   82.217 19.70743 114.4952  0.94 
1 1 1    8   17   10 o  347.992   5.4217  813.526   25.045   84.100  815.401   33.147  811.031   38.235  348.493   7.0912  347.492   8.2033 1.001312 10.84342  0.97 
1 1 1    8   17   11 o  422.214   5.3280  1197.20   30.171  167.600  1178.36   42.596  1216.16   42.740  418.877   7.5816  425.551   7.4879 -6.674072 10.65596  0.92 
1 1 1    8   17   12 o  242.143   4.6951  393.680   15.247   81.000  385.811   21.515  401.619   21.611  239.710   6.6917  244.577   6.5876 -4.866043 9.390211  0.79 
1 1 1    8   17   13 o  230.790   4.6910  357.635   14.521  153.400  353.845   20.525  361.433   20.546  229.565   6.6657  232.016   6.6023 -2.451080 9.381969  0.66 
1 1 1    8   17   14 o  285.948   4.8480  548.989   18.592  330.500  562.045   26.415  536.172   26.171  289.320   6.8070  282.577   6.9050 6.742645 9.696071  0.90 
1 1 1    8   17   15 o  337.362   5.0017  764.364   22.632   76.700  757.190   32.028  771.519   31.985  335.778   7.1114  338.945   7.0355 -3.167114 10.00350  0.94 
1 1 1    8   17   16 o   80.528   5.5784   43.330   6.0014   9.6000   40.952   8.0624   46.284   8.9873   78.069   7.6995   82.988   8.0740 -4.919167 11.15672  0.55 
1 1 1    8   17   17 o  206.655   5.1398  287.924   14.058   15.600  280.525   21.569  293.387   18.535  204.307   7.8711  209.003   6.6118 -4.695709 10.27957  0.82 
1 1 1    8   17   18 o  327.322   5.3887  720.008   23.407  104.100  719.507   35.798  720.382   30.936  327.176   8.1575  327.468   7.0433 -0.2925720 10.77740  0.94 
1 1 1    8   17   19 o  101.595   9.8027   68.309   13.171  207.800   78.171   20.855   61.765   16.988  107.538   14.458   95.651   13.241 11.88774 19.60538  0.54 
1 1 1    8   17   20 o  106.343   6.3996   74.565   8.8941  223.300   82.815   14.599   69.696   11.216  110.893   9.8152  101.794   8.2146 9.098831 12.79913  0.41 
1 1 1    8   17   21 f  197.566   5.8498  262.393   14.579  256.100  263.117   25.385  262.037   17.809  197.666   9.5746  197.466   6.7238 0.2001343 11.69965  0.80 
1 1 1    8   17   22 o  130.137   6.6692  114.138   11.627  ?   107.113   16.374  121.284   16.513  126.080   9.6824  134.194   9.1741 -8.113846 13.33844     ? 
1 1 1    8   17   23 o  152.330   5.9654  153.133   12.023  ?   138.309   15.524  175.350   19.005  143.330   8.0752  161.329   8.7827 -17.99863 11.93082     ? 
1 1 1    8   17   24 o  254.017   4.8074  434.029   16.379  ?   435.640   23.224  432.435   23.104  254.486   6.8037  253.549   6.7937 0.9365234 9.614836     ? 
1 1 1    8   17   25 o  175.050   5.0617  205.326   11.795  ?   213.463   17.958  199.152   15.641  178.054   7.5195  172.046   6.7778 6.008041 10.12333     ? 
1 1 1    8   17   26 o  145.490   5.5187  142.672   10.759  ?   134.683   15.125  150.856   15.308  141.350   7.9777  149.630   7.6275 -8.279312 11.03730     ? 
1 1 1    8   17   27 o   22.786   6.7743   0.3104   3.5074  ?    1.3960   5.2459  -0.5671   4.7166   24.486   10.027   21.087   9.1114 3.398632 13.54858     ? 
1 1 1    8   17   28 o  169.847   5.1358  193.808   11.578  ?   199.241   17.809  189.831   15.237  171.842   7.7266  167.853   6.7678 3.989212 10.27152     ? 
1 1 1    8   17   29 o   41.119   8.2483   11.767   4.6926  ?    11.882   7.4536   11.691   6.0398   41.479   12.423   40.759   10.854 0.7194824 16.49657     ? 
1 1 1    8   17   30 o  293.038   5.3703  578.938   20.865  ?   587.590   32.136  572.633   27.433  294.772   8.1279  291.302   7.0212 3.470062 10.74055     ? 
1 1 1    8   17   31 o  155.736   4.8162  163.709   10.059  ?   167.549   14.337  159.986   14.117  157.539   6.7849  153.934   6.8372 3.604263 9.632343     ? 
1 1 1    8   17   32 o  158.215   6.1810  175.908   12.115  ?   187.161   14.844  153.463   20.964  166.464   6.6483  149.965   10.422 16.49925 12.36193     ? 
1 1 1    8   17   33 o  144.869   5.6494  142.429   10.977  ?   140.908   15.559  143.936   15.488  144.086   8.0505  145.652   7.9278 -1.566071 11.29870     ? 
1 1 1    8   17   34 o  197.717   5.2160  265.507   13.703  ?   267.649   18.225  262.721   20.786  198.794   6.8350  196.640   7.8809 2.154648 10.43191     ? 
1 1 1    8   17   35 o  127.312   5.6046  111.877   9.3654  ?   119.287   12.310  101.694   14.430  132.611   6.9209  122.013   8.8175 10.59798 11.20920     ? 
1 1 1    8   17   36 o  165.275   4.9014  185.680   10.844  ?   171.956   15.309  199.501   15.362  159.066   7.1753  171.484   6.6789 -12.41812 9.802701     ? 
1 1 1    8   17   37 o   33.270   7.5429   7.2701   4.0633  ?    3.1532   5.9594   10.847   5.5546   27.616   10.901   38.925   10.429 -11.30818 15.08583     ? 
1 1 1    8   17   38 o   83.820   6.1419   48.713   6.8255  ?    53.764   9.3327   42.903   10.008   88.716   7.8430   78.925   9.4541 9.791023 12.28381     ? 
1 1 1    8   17   39 o   36.758   7.6729   8.4394   4.6489  ?    16.214   6.6671   1.0819   6.4856   47.387   10.738   26.128   10.963 21.25924 15.34575     ? 
1 1 1    8   17   40 o   61.594   7.5099   28.321   5.7738  ?    21.428   8.9675   33.202   7.5461   53.772   12.646   69.417   8.1046 -15.64463 15.01989     ? 
1 1 1    8   17   41 o  124.877   5.4893  106.425   9.1048  ?   114.199   14.067  100.819   11.944  128.597   8.1552  121.157   7.3501 7.439537 10.97868     ? 
1 1 1    8   17   42 o   71.878   7.1226   36.555   6.8424  ?    36.553   10.099   36.556   9.3031   71.714   10.499   72.042   9.6277 -0.3276062 14.24513     ? 
1 1 1    8   17   43 o   34.073   7.9375   7.7469   4.5838  ?    2.3964   6.7558   12.311   6.2399   27.474   11.330   40.671   11.120 -13.19617 15.87498     ? 
1 1 1    8   17   44 o   29.370   8.3691   3.0217   5.2842  ?   -1.1690   7.7944   6.5860   7.1884   25.933   11.446   32.807   12.213 -6.874296 16.73816     ? 
1 1 1    8   17   45 o   41.339   8.7006   12.627   5.0957  ?    15.492   8.1735   10.805   6.5173   44.703   12.910   37.974   11.668 6.728367 17.40129     ? 
1 1 1    8   17   46 o   31.205   8.6151   5.3765   5.2101  ?    5.1075   7.2017   5.6719   7.5469   30.702   12.025   31.707   12.340 -1.004387 17.23022     ? 
1 1 1    8   17   47 o   32.258   8.3113   6.4470   4.8460  ?    11.000   7.2148   2.7048   6.5412   37.683   12.361   26.832   11.114 10.85086 16.62262     ? 
1 1 1    8   17   48 o   25.655   7.5350   1.4187   4.6070  ?   -4.2952   7.0805   5.6137   6.0669   21.797   10.115   29.513   11.171 -7.715279 15.06997     ? 
1 1 1    8   17   49 o   40.112   7.1921   12.096   5.1287  ?   -1.2543   7.5934   23.295   6.9547   24.370   10.987   55.853   9.2834 -31.48344 14.38419     ? 
1 1 1    8   17   50 o   20.432   6.7271  -3.6711   4.4264  ?   -3.4640   6.8154  -3.8222   5.8213   21.432   9.9382   19.432   9.0691 2.000038 13.45425     ? 
1 1 1    8   18    0 o  636.294   9.1071  2723.20   77.612  180.000  2604.44  109.072  2845.00  110.461  622.196   13.083  650.393   12.673 0.000000 0.000000  1.00 
1 1 1    8   18    1 o  295.262   6.7685  584.503   25.184   48.800  581.993   30.709  589.659   44.010  294.395   7.7770  296.130   11.080 -1.735107 13.53705  0.82 
1 1 1    8   18    2 o  615.833   7.5150  2572.18   56.122  162.900  2603.20   66.650  2496.58  104.044  622.597   7.9813  609.068   12.736 13.52893 15.02995  0.98 
1 1 1    8   18    3 o  801.308   8.8173  4335.23   85.769  218.900  4354.90  101.738  4286.88  159.469  805.045   9.4219  797.571   14.907 7.474365 17.63466  0.97 
1 1 1    8   18    4 o  401.426   6.3362  1068.27   32.325  340.900  1039.03   39.542  1127.18   56.126  393.363   7.4944  409.489   10.219 -16.12634 12.67234  0.96 
1 1 1    8   18    5 o  572.577   7.8660  2210.78   59.235  229.400  2235.34   76.817  2174.77   93.033  576.674   9.9312  568.479   12.201 8.195129 15.73203  0.94 
1 1 1    8   18    6 o  260.811   6.1467  458.410   21.093   16.700  464.336   27.391  449.773   33.064  262.937   7.7666  258.685   9.5292 4.251709 12.29332  0.96 
1 1 1    8   18    7 o  283.554   5.5693  540.078   21.172   65.100  562.098   30.084  518.472   29.801  289.287   7.7533  277.821   7.9972 11.46646 11.13863  0.52 
1 1 1    8   18    8 o  434.408   5.5627  1269.58   31.349  285.200  1275.38   39.639  1259.90   51.225  435.824   6.7808  432.992   8.8202 2.832001 11.12541  0.95 
1 1 1    8   18    9 o  294.153   5.5578  581.350   21.924  340.300  592.078   30.907  570.485   31.103  296.891   7.7613  291.415   7.9574 5.475952 11.11567  0.62 
1 1 1    8   18   10 o  483.481   6.0610  1569.52   38.892  330.700  1578.46   59.551  1562.86   51.356  484.617   9.1615  482.346   7.9380 2.270966 12.12208  0.97 
1 1 1    8   18   11 o  510.482   6.1964  1743.59   41.975  265.900  1801.65   64.697  1701.39   55.161  517.723   9.3167  503.241   8.1721 14.48135 12.39288  0.94 
1 1 1    8   18   12 f  153.854   5.7220  163.596   11.131  343.700  144.617   18.627  174.138   13.883  146.663   9.4688  161.046   6.4269 -14.38307 11.44393  0.09 
1 1 1    8   18   13 o  273.905   5.5064  504.299   20.222  118.100  490.471   28.693  517.947   28.504  270.164   7.9182  277.647   7.6541 -7.482330 11.01283  0.74 
1 1 1    8   18   14 o  162.004   5.0748  177.770   10.874   18.100  166.632   16.524  186.278   14.443  157.465   7.8238  166.543   6.4654 -9.078522 10.14955  0.44 
1 1 1    8   18   15 o  419.276   5.7299  1178.37   31.921  255.600  1204.30   48.829  1159.02   42.184  423.235   8.6015  415.317   7.5725 7.917786 11.45990  0.96 
1 1 1    8   18   16 o  271.095   4.8146  493.679   17.507  198.800  492.215   24.753  495.144   24.763  270.693   6.8175  271.498   6.8001 -0.8053589 9.629122  0.95 
1 1 1    8   18   17 o   82.516   5.8510   45.554   6.3510  301.000   46.973   10.084   44.621   8.1763   83.555   8.9979   81.477   7.4816 2.077797 11.70200  0.86 
1 1 1    8   18   18 o  203.130   4.7091  277.254   12.830  295.600  280.667   18.185  273.872   18.103  204.376   6.6336  201.884   6.6855 2.492172 9.418128  0.89 
1 1 1    8   18   19 o  131.454   5.2765  115.021   9.1670  299.900  109.793   11.869  122.751   14.432  127.811   6.9232  135.096   7.9647 -7.284554 10.55306  0.81 
1 1 1    8   18   20 o  200.962   5.1049  270.497   13.637  ?   279.268   20.868  263.961   18.015  203.763   7.6354  198.162   6.7778 5.601089 10.20975     ? 
1 1 1    8   18   21 o  406.303   5.7390  1115.06   30.972  ?   1139.41   41.292  1083.73   46.833  411.510   7.4810  401.097   8.7051 10.41257 11.47801     ? 
1 1 1    8   18   22 o  246.144   6.0468  402.997   19.640  ?   380.933   25.295  436.488   31.165  237.851   7.9289  254.438   9.1318 -16.58743 12.09366     ? 
1 1 1    8   18   23 o  258.335   4.8280  449.155   16.720  ?   431.572   23.627  466.793   23.665  253.254   6.9555  263.417   6.6978 -10.16347 9.656014     ? 
1 1 1    8   18   24 o  167.401   5.1255  189.520   11.398  ?   182.255   17.174  195.239   15.237  164.469   7.7850  170.332   6.6692 -5.862549 10.25108     ? 
1 1 1    8   18   25 o  259.463   5.2399  454.399   18.053  ?   458.585   23.963  448.904   27.455  260.941   6.8466  257.985   7.9341 2.955872 10.47976     ? 
1 1 1    8   18   26 o   24.841   6.7878   1.1065   3.6349  ?    5.8919   5.0158  -4.1865   5.2751   30.546   10.314   19.135   8.8273 11.41099 13.57568     ? 
1 1 1    8   18   27 f  197.670   5.5262  263.815   14.648  ?   256.639   20.683  271.037   20.749  194.956   7.9094  200.383   7.7200 -5.426392 11.05245     ? 
1 1 1    8   18   28 o  103.011   5.7742   71.757   7.9755  ?    71.202   11.401   72.288   11.160  102.609   8.2841  103.412   8.0461 -0.8033066 11.54845     ? 
1 1 1    8   18   29 o  108.136   5.0628   78.906   7.3410  ?    80.779   10.541   77.142   10.229  109.379   7.1852  106.893   7.1345 2.485596 10.12568     ? 
1 1 1    8   18   30 o   45.527   8.0568   14.795   4.8417  ?    13.995   7.7179   15.313   6.2172   44.518   12.443   46.536   10.239 -2.018353 16.11357     ? 
1 1 1    8   18   31 o  206.919   4.7927  289.345   13.301  ?   289.176   18.897  289.510   18.725  206.852   6.8111  206.987   6.7445 -0.1350403 9.585428     ? 
1 1 1    8   18   32 o  141.845   5.8371  132.911   10.608  ?   124.559   13.009  149.489   18.327  135.611   7.1518  148.080   9.2272 -12.46892 11.67427     ? 
1 1 1    8   18   33 o   26.833   7.5112   2.5024   3.9697  ?    4.3907   6.2543   1.2286   5.1371   29.747   11.322   23.920   9.8736 5.827087 15.02242     ? 
1 1 1    8   18   34 o   96.350   5.9211   64.888   7.4514  ?    73.601   9.9561   53.792   11.235  104.110   7.1297   88.589   9.4554 15.52084 11.84220     ? 
1 1 1    8   18   35 o  180.023   4.8847  220.057   11.795  ?   218.773   16.684  221.338   16.676  179.491   6.9299  180.555   6.8859 -1.063293 9.769303     ? 
1 1 1    8   18   36 o   23.502   6.9355   0.6639   3.7314  ?   -1.8868   5.6255   2.6678   4.9862   21.645   9.6302   25.360   9.9833 -3.714624 13.87109     ? 
1 1 1    8   18   37 o   73.845   6.8161   39.437   6.2683  ?    49.786   8.6048   27.737   9.1496   85.443   7.5083   62.246   11.378 23.19725 13.63217     ? 
1 1 1    8   18   38 o  125.648   5.3931  107.504   9.0525  ?   103.046   12.173  113.021   13.541  122.821   7.3890  128.476   7.8578 -5.654648 10.78619     ? 
1 1 1    8   18   39 o   27.378   7.0169   2.5623   3.9680  ?   -4.6786   5.8724   8.6461   5.3827   19.872   9.2183   34.884   10.582 -15.01220 14.03379     ? 
1 1 1    8   18   40 f   39.777   6.9184   11.078   4.9049  ?   -4.0244   7.6900   21.437   6.3686   23.917   10.892   55.638   8.5340 -31.72082 13.83671     ? 
1 1 1    8   18   41 o  118.817   5.7288   98.791   9.0374  ?   104.911   12.213   91.385   13.436  123.260   7.3873  114.374   8.7580 8.885757 11.45753     ? 
1 1 1    8   18   42 o   40.645   9.0033   11.503   5.3926  ?    16.214   8.7627   8.6320   6.8415   46.071   13.385   35.219   12.045 10.85168 18.00658     ? 
1 1 1    8   18   43 o   29.941   8.3955   3.7040   4.8878  ?    6.6927   8.0912   1.9867   6.1334   33.806   12.875   26.076   10.778 7.730330 16.79097     ? 
1 1 1    8   18   44 f   29.293   8.2738   1.1121   5.4195  ?    9.6165   8.1121  -5.7437   7.2834   36.889   13.082   21.698   10.133 15.19051 16.54757     ? 
1 1 1    8   18   45 o   26.592   8.3974  -2.0462   6.2115  ?   -6.2184   9.4809   1.0915   8.2218   25.080   11.661   28.103   12.086 -3.022715 16.79472     ? 
1 1 1    8   18   46 o   31.190   8.5906   5.8046   5.1686  ?    5.5642   7.1038   6.0750   7.5342   30.699   11.965   31.681   12.330 -0.9825668 17.18110     ? 
1 1 1    8   18   47 f   58.967   7.9530   26.769   6.0913  ?    36.957   8.9752   18.069   8.2937   70.910   9.4366   47.024   12.804 23.88545 15.90592     ? 
1 1 1    8   18   48 o   20.032   6.6484  -5.0493   4.5265  ?   -3.0653   6.6239  -6.7875   6.1999   21.569   9.9288   18.495   8.8445 3.073870 13.29686     ? 
1 1 1    8   18   49 f   28.617   7.6433   3.1042   4.7733  ?   -5.2744   6.8202   11.148   6.6827   20.403   9.6152   36.832   11.884 -16.42895 15.28664     ? 
1 1 1    8   19    0 o   80.686   7.9060   45.723   7.8157  180.000   47.954   12.801   44.397   9.8686   81.744   12.556   79.629   9.6113 0.000000 0.000000  0.48 
1 1 1    8   19    1 o  260.215   5.1261  456.540   17.665   83.700  466.767   23.351  442.856   27.010  263.666   6.6029  256.764   7.8428 6.902557 10.25220  0.38 
1 1 1    8   19    2 o  235.000   4.8319  371.415   14.689   90.900  373.096   18.497  368.545   24.169  235.759   5.8495  234.241   7.6925 1.518433 9.663895  0.63 
1 1 1    8   19    3 o  410.308   6.4180  1130.19   33.257  318.700  1127.69   40.660  1135.25   57.805  409.770   7.3978  410.846   10.490 -1.075653 12.83590  0.92 
1 1 1    8   19    4 f  498.183   6.8109  1678.74   41.156   55.900  1692.83   48.838  1644.21   76.449  502.071   7.2521  494.295   11.531 7.775696 13.62176  0.94 
1 1 1    8   19    5 o  282.002   6.0909  552.387   21.506  320.000  590.024   26.604  481.412   36.534  296.439   6.6909  267.565   10.180 28.87442 12.18180  0.95 
1 1 1    8   19    6 o  779.927   8.8511  3995.91   86.885  247.600  3818.41  104.883  4384.14  155.111  753.497   10.378  806.357   14.341 -52.85974 17.70225  0.98 
1 1 1    8   19    7 o  787.394   8.7803  4217.80   83.975   99.400  4277.34   99.901  4074.43  155.021  797.674   9.3373  777.114   14.872 20.56091 17.56060  0.99 
1 1 1    8   19    8 f  476.173   6.4519  1524.15   41.205   49.100  1504.61   57.932  1544.15   58.620  473.084   9.1298  479.263   9.1190 -6.178284 12.90379  0.96 
1 1 1    8   19    9 o  480.143   6.6892  1558.56   38.770   75.400  1569.18   45.842  1531.88   72.654  483.331   7.0713  476.955   11.357 6.375732 13.37842  0.94 
1 1 1    8   19   10 o  212.571   4.9767  302.180   14.098  134.000  292.253   18.763  315.052   21.364  208.596   6.7060  216.546   7.3554 -7.950638 9.953465  0.87 
1 1 1    8   19   11 o  248.350   4.7241  414.269   15.736  227.300  413.826   22.300  414.708   22.209  248.217   6.6980  248.483   6.6636 -0.2661591 9.448104  0.82 
1 1 1    8   19   12 o  167.459   5.0208  189.514   11.152   12.200  180.085   16.844  196.872   14.880  163.705   7.6712  171.214   6.4797 -7.508621 10.04159  0.84 
1 1 1    8   19   13 o  495.548   5.6852  1650.60   37.788  344.100  1663.29   53.590  1638.05   53.292  497.444   8.0318  493.653   8.0485 3.790863 11.37046  0.96 
1 1 1    8   19   14 o  509.230   5.7602  1743.59   39.343  352.300  1754.01   55.755  1733.25   55.525  510.747   8.1387  507.713   8.1536 3.033478 11.52041  0.97 
1 1 1    8   19   15 o  545.685   6.4393  2009.66   46.658  111.800  1963.41   70.751  2045.25   62.067  539.968   9.7688  551.403   8.3921 -11.43463 12.87854  0.85 
1 1 1    8   19   16 o  333.791   5.0080  748.882   22.420  147.700  738.943   31.664  758.874   31.750  331.566   7.1199  336.015   7.0447 -4.449707 10.01606  0.88 
1 1 1    8   19   17 o  646.236   7.0643  2814.85   60.578  ?   2807.02   92.615  2820.71   80.085  645.228   10.702  647.244   9.2248 -2.015991 14.12868     ? 
1 1 1    8   19   18 o  158.438   5.1331  170.135   10.768  ?   178.215   14.336  159.676   16.310  162.828   6.5640  154.048   7.8936 8.779938 10.26619     ? 
1 1 1    8   19   19 o  681.080   10.708  3139.77   78.137  ?   3130.49   87.322  3177.06  175.019  681.351   9.5550  680.809   19.166 0.5421753 21.41586     ? 
1 1 1    8   19   20 o  163.032   6.0375  179.723   13.015  ?   183.025   17.120  175.201   20.035  164.880   7.7412  161.183   9.2673 3.697449 12.07510     ? 
1 1 1    8   19   21 o  419.273   5.8088  1185.94   32.331  ?   1195.24   42.859  1173.65   49.250  421.327   7.5839  417.219   8.8007 4.108124 11.61757     ? 
1 1 1    8   19   22 o  145.270   5.4678  142.029   10.646  ?   134.687   14.818  149.862   15.306  141.387   7.8135  149.154   7.6509 -7.766388 10.93559     ? 
1 1 1    8   19   23 f   33.154   7.0169   6.1441   3.9610  ?    13.253   5.6816  -0.5783   5.5252   43.408   9.9685   22.899   9.8781 20.50877 14.03382     ? 
1 1 1    8   19   24 o   26.592   7.3683   2.8251   3.8242  ?    2.6628   5.3135   2.9996   5.5083   26.201   10.309   26.982   10.531 -0.7809219 14.73661     ? 
1 1 1    8   19   25 o  183.573   4.7721  227.124   11.747  ?   220.753   16.614  233.492   16.610  180.986   6.8441  186.160   6.6521 -5.174088 9.544234     ? 
1 1 1    8   19   26 o   76.693   6.0145   39.030   6.1190  ?    45.051   9.5585   34.850   7.9649   81.592   8.7341   71.795   8.2711 9.796707 12.02895     ? 
1 1 1    8   19   27 o  260.882   5.6192  461.276   19.571  ?   408.990   27.603  514.135   27.753  245.864   8.3701  275.901   7.4996 -30.03683 11.23847     ? 
1 1 1    8   19   28 o  197.975   4.7668  264.543   12.658  ?   266.648   17.986  262.477   17.816  198.755   6.7466  197.196   6.7359 1.558609 9.533616     ? 
1 1 1    8   19   29 o  102.895   5.1271   71.652   7.0681  ?    67.863   10.005   75.428   9.9864  100.153   7.4480  105.636   7.0481 -5.483284 10.25413     ? 
1 1 1    8   19   30 o  133.679   5.4257  122.101   9.5545  ?   115.315   14.748  127.008   12.542  130.307   8.4381  137.051   6.8230 -6.743378 10.85150     ? 
1 1 1    8   19   31 o   78.099   5.6271   41.499   5.8851  ?    39.756   8.4406   43.148   8.2096   76.466   8.2296   79.733   7.6765 -3.266205 11.25413     ? 
1 1 1    8   19   32 o   56.566   7.9938   23.074   5.9204  ?    31.163   8.3381   14.850   8.4078   67.528   9.2057   45.604   13.071 21.92449 15.98762     ? 
1 1 1    8   19   33 o   57.033   6.8870   22.732   5.0882  ?    27.632   7.3464   18.214   7.0542   63.592   8.6129   50.475   10.749 13.11633 13.77393     ? 
1 1 1    8   19   34 o  116.138   5.4811   90.840   8.4639  ?    84.300   11.119   99.851   13.051  111.296   7.4484  120.981   8.0430 -9.685326 10.96211     ? 
1 1 1    8   19   35 o  146.110   4.9747  145.427   9.7441  ?   140.066   13.779  150.789   13.781  143.374   7.1652  148.846   6.9028 -5.471298 9.949343     ? 
1 1 1    8   19   36 o  116.606   5.4365   92.503   8.4664  ?    89.825   11.388   95.811   12.659  114.801   7.3958  118.412   7.9704 -3.610245 10.87308     ? 
1 1 1    8   19   37 o   67.639   6.6118   31.958   5.9310  ?    35.755   8.1781   27.744   8.6144   72.107   8.4557   63.171   10.167 8.936356 13.22358     ? 
1 1 1    8   19   38 o  127.455   5.1775  111.421   8.8479  ?   112.860   12.719  110.072   12.316  128.223   7.3955  126.687   7.2480 1.535980 10.35507     ? 
1 1 1    8   19   39 o   57.674   7.8598   26.608   5.8186  ?    11.979   8.7912   38.012   7.7619   41.076   13.653   74.272   7.7915 -33.19539 15.71964     ? 
1 1 1    8   19   40 o   89.429   5.6453   55.520   6.7710  ?    56.487   9.6177   54.569   9.5342   90.215   7.9482   88.643   8.0189 1.571487 11.29055     ? 
1 1 1    8   19   41 o   80.910   6.4365   46.516   6.9079  ?    51.133   9.4588   41.238   10.113   85.600   8.2382   76.220   9.8916 9.380295 12.87296     ? 
1 1 1    8   19   42 o   81.037   6.7810   47.000   7.1196  ?    44.028   11.423   48.888   9.1041   78.316   10.875   83.758   8.1038 -5.442505 13.56209     ? 
1 1 1    8   19   43 o   45.457   8.8859   16.126   5.5562  ?    14.634   8.9257   17.070   7.0994   43.473   13.704   47.440   11.316 -3.967136 17.77176     ? 
1 1 1    8   19   44 o   53.467   16.952   18.457   25.176  ?    20.181   35.665   16.745   35.544   54.065   24.137   52.868   23.810 1.196480 33.90446     ? 
1 1 1    8   19   45 o   68.753   6.9068   34.504   6.3474  ?    38.301   9.1321   30.956   8.8287   72.632   9.3739   64.874   10.146 7.757446 13.81353     ? 
1 1 1    8   19   46 o   30.562   8.5174   5.4449   5.1688  ?    3.9680   7.2690   6.9554   7.3512   28.875   11.812   32.249   12.275 -3.373499 17.03471     ? 
1 1 1    8   19   47 o   38.179   8.2625   11.271   5.2712  ?    3.3652   7.5340   18.853   7.3775   28.136   11.811   48.222   11.557 -20.08599 16.52497     ? 
1 1 1    8   19   48 o   40.190   9.0491   13.666   5.5020  ?    12.688   7.7233   14.673   7.8400   38.847   12.791   41.533   12.803 -2.685833 18.09815     ? 
1 1 1    8   19   49 o   25.909   7.7333  -0.4733   5.4478  ?    8.8219   7.3511 -11.7980   8.1141   32.731   12.317   19.087   9.3540 13.64455 15.46660     ? 
1 1 1    8   20    0 o   33.579   10.216   11.618   4.9894   0.0000   13.316   5.4237   2.2706   12.724   40.374   11.554   26.785   16.852 -0.000000 0.000000  0.45 
1 1 1    8   20    1 o  299.638   5.0783  609.012   19.663  123.400  626.062   24.882  580.656   32.089  305.350   6.0752  293.927   8.1393 11.42291 10.15660  0.94 
1 1 1    8   20    2 o  283.428   4.9318  534.271   18.152  336.400  519.039   22.807  560.589   29.980  278.025   6.1160  288.831   7.7385 -10.80627 9.863556  0.97 
1 1 1    8   20    3 o  793.518   8.7579  4245.38   84.250  319.800  4246.43   99.747  4242.76  157.376  794.561   9.3594  792.474   14.806 2.086243 17.51589  0.99 
1 1 1    8   20    4 o  302.846   5.6445  618.015   19.851  234.000  619.624   22.937  613.214   39.625  303.797   5.6290  301.895   9.7856 1.902344 11.28909  0.34 
1 1 1    8   20    5 o  588.782   7.3107  2335.46   52.211  161.700  2338.34   61.847  2328.30   97.402  589.871   7.8169  587.693   12.356 2.177673 14.62135  0.97 
1 1 1    8   20    6 o  315.416   5.7692  664.705   22.131  180.500  659.286   26.200  678.200   41.349  313.333   6.2341  317.500   9.7094 -4.167053 11.53849  0.60 
1 1 1    8   20    7 o  226.157   5.3829  338.204   14.236  280.800  332.658   16.432  354.901   28.509  222.603   5.5034  229.711   9.2528 -7.108505 10.76581  0.93 
1 1 1    8   20    8 o  232.438   5.6890  365.960   15.774   41.100  369.386   18.527  356.933   30.076  234.550   5.8891  230.326   9.7354 4.223679 11.37804  0.96 
1 1 1    8   20    9 o  109.495   5.5986   85.905   7.5060   47.800   96.259   9.2779   66.289   12.770  119.733   5.7771   99.257   9.5917 20.47630 11.19715  0.88 
1 1 1    8   20   10 f  178.424   6.4380  217.364   14.413  119.000  223.548   17.656  205.013   24.952  182.390   7.2171  174.458   10.663 7.931793 12.87598  0.52 
1 1 1    8   20   11 o  366.253   5.5016  898.502   26.775  100.200  877.950   35.343  926.184   41.019  361.413   7.2909  371.093   8.2409 -9.680359 11.00317  0.94 
1 1 1    8   20   12 o  276.417   5.5116  513.728   20.432  173.200  502.835   28.742  524.856   29.051  273.451   7.8363  279.383   7.7525 -5.931549 11.02315  0.84 
1 1 1    8   20   13 o  331.588   5.3658  737.943   23.643  221.800  729.654   31.291  748.971   36.094  329.477   7.0807  333.699   8.0641 -4.222015 10.73155  0.93 
1 1 1    8   20   14 o  262.733   5.1539  465.339   17.991  ?   473.653   23.975  454.623   27.218  265.474   6.7331  259.991   7.8050 5.482422 10.30785     ? 
1 1 1    8   20   15 o  180.127   5.0333  218.779   12.058  ?   213.189   18.148  223.196   16.134  178.028   7.6002  182.225   6.6011 -4.196854 10.06668     ? 
1 1 1    8   20   16 o  256.558   4.7711  442.604   16.418  ?   442.554   23.239  442.655   23.199  256.543   6.7536  256.573   6.7412 -0.3036499E-01 9.542222     ? 
1 1 1    8   20   17 o   49.511   8.0191   17.130   5.1945  ?    18.439   7.7394   16.058   7.0074   51.221   11.542   47.800   11.136 3.421261 16.03825     ? 
1 1 1    8   20   18 o  388.661   5.6167  1016.16   29.020  ?   1008.78   38.492  1025.87   44.173  387.132   7.4129  390.190   8.4402 -3.057068 11.23338     ? 
1 1 1    8   20   19 f   89.331   6.6278   52.919   7.8226  ?    48.827   10.077   59.124   12.409   85.092   8.8293   93.571   9.8871 -8.478416 13.25566     ? 
1 1 1    8   20   20 o   71.044   5.7692   34.033   5.4925  ?    32.205   7.7333   35.894   7.8022   69.109   8.3426   72.978   7.9708 -3.868233 11.53833     ? 
1 1 1    8   20   21 o  124.207   5.5355  103.917   9.2165  ?   100.534   12.770  107.595   13.315  122.102   7.7971  126.312   7.8594 -4.209770 11.07092     ? 
1 1 1    8   20   22 o  222.160   6.1330  335.240   17.804  ?   341.918   22.872  324.972   28.363  225.173   7.5729  219.147   9.6492 6.026352 12.26600     ? 
1 1 1    8   20   23 o  302.138   5.3348  613.825   21.426  ?   601.319   28.332  630.533   32.748  298.662   7.0724  305.613   7.9888 -6.951233 10.66961     ? 
1 1 1    8   20   24 o  222.621   4.7898  334.319   14.294  ?   321.418   20.238  347.161   20.190  218.309   6.9116  226.933   6.6332 -8.624115 9.579634     ? 
1 1 1    8   20   25 o  278.226   5.3097  523.211   19.580  ?   520.055   30.039  525.543   25.819  277.344   8.0751  279.108   6.8967 -1.764160 10.61940     ? 
1 1 1    8   20   26 o  172.445   5.1653  200.408   11.796  ?   203.894   18.257  197.911   15.454  173.634   7.8394  171.256   6.7280 2.378250 10.33061     ? 
1 1 1    8   20   27 o  176.235   5.1344  211.052   12.000  ?   202.277   18.177  217.832   15.978  172.854   7.8400  179.617   6.6319 -6.763046 10.26878     ? 
1 1 1    8   20   28 f  102.797   5.3856   71.485   7.4053  ?    70.572   10.078   72.557   10.918  102.117   7.3575  103.477   7.8666 -1.359177 10.77111     ? 
1 1 1    8   20   29 o  213.155   4.8007  307.547   13.719  ?   297.260   19.434  317.764   19.368  209.566   6.9140  216.744   6.6621 -7.178192 9.601394     ? 
1 1 1    8   20   30 o   69.028   11.997   35.690   10.636  ?    32.338   18.480   37.350   13.006   66.014   19.512   72.042   13.963 -6.028229 23.99384     ? 
1 1 1    8   20   31 o  140.003   4.9199  132.980   9.2366  ?   132.902   13.208  133.054   12.922  139.945   7.0363  140.062   6.8785 -0.1166229 9.839847     ? 
1 1 1    8   20   32 o  135.195   5.7687  124.716   10.458  ?   127.409   14.769  122.008   14.812  136.688   8.0554  133.702   8.2596 2.985504 11.53736     ? 
1 1 1    8   20   33 o  140.779   4.9245  134.764   9.2936  ?   129.515   13.129  140.035   13.157  137.996   7.0933  143.563   6.8328 -5.566895 9.848945     ? 
1 1 1    8   20   34 o  209.073   5.2827  298.585   14.659  ?   300.613   19.427  295.904   22.340  210.165   6.8916  207.981   8.0084 2.184219 10.56538     ? 
1 1 1    8   20   35 o   41.229   8.3636   12.187   4.8667  ?    12.444   6.9238   11.937   6.8420   41.622   11.839   40.835   11.817 0.7868309 16.72719     ? 
1 1 1    8   20   36 o   89.062   5.7273   54.312   6.8265  ?    49.658   9.3696   59.577   9.9662   84.978   8.2204   93.146   7.9771 -8.167938 11.45459     ? 
1 1 1    8   20   37 o   28.012   7.6136   3.9267   4.0593  ?    2.3445   6.1464   5.1506   5.4059   26.731   10.890   29.293   10.644 -2.561308 15.22727     ? 
1 1 1    8   20   38 o   85.675   6.3470   52.775   7.0258  ?    41.676   10.661   61.295   9.3411   76.940   10.331   94.411   7.3765 -17.47179 12.69391     ? 
1 1 1    8   20   39 o   72.208   6.2649   36.605   6.0514  ?    35.087   8.7563   37.992   8.3725   70.636   9.2421   73.779   8.4605 -3.142776 12.52982     ? 
1 1 1    8   20   40 o   44.512   8.3920   14.626   5.2811  ?    9.5233   7.2511   20.391   7.7068   36.696   12.401   52.329   11.310 -15.63316 16.78392     ? 
1 1 1    8   20   41 o   63.732   7.0847   29.792   5.7505  ?    22.869   8.2551   36.318   8.0151   55.364   11.493   72.100   8.2880 -16.73614 14.16946     ? 
1 1 1    8   20   42 o   59.409   8.8891   23.497   6.4195  ?    38.874   12.156   17.549   7.5597   70.932   13.264   47.886   11.837 23.04575 17.77815     ? 
1 1 1    8   20   43 o   30.578   8.3722   4.1051   5.1558  ?    9.2874   7.5564  -0.4092   7.0525   36.097   12.642   25.059   10.980 11.03822 16.74441     ? 
1 1 1    8   20   44 o   24.917   7.5494  -4.0403   5.2341  ?  -14.1803   7.3066   6.6481   7.5016   17.547   8.6536   32.286   12.373 -14.73941 15.09885     ? 
1 1 1    8   20   45 o   28.127   8.3727   1.9968   5.7740  ?    6.5689   6.9032  -8.6523   10.535   31.445   11.912   24.809   11.769 6.635406 16.74536     ? 
1 1 1    8   20   46 o   96.039   6.6019   68.851   8.3625  ?    68.997   10.931   68.645   12.985   97.097   8.3932   94.981   10.193 2.115524 13.20377     ? 
1 1 1    8   20   47 o   72.704   6.9195   40.323   6.6500  ?    33.427   9.4246   47.160   9.3845   65.643   10.704   79.765   8.7715 -14.12170 13.83891     ? 
1 1 1    8   20   48 o   20.758   6.7995  -2.9938   4.4482  ?   -1.1457   6.7581  -4.4065   5.9084   22.566   10.251   18.949   8.9361 3.616470 13.59899     ? 
1 1 1    8   21    0 o  652.175   9.2781  2860.27   81.006  360.000  3037.14  117.209  2698.53  112.083  671.487   13.025  632.863   13.217 0.000000 0.000000  1.00 
1 1 1    8   21    1 o  785.851   7.3559  4158.85   77.535  123.700  4138.76  109.424  4179.11  109.881  783.944   10.406  787.758   10.399 -3.814331 14.71186  0.97 
1 1 1    8   21    2 o  728.413   10.157  3181.94   72.302  207.700  3015.90   77.918  4210.69  193.952  669.615   8.6754  787.211   18.369 -117.5969 20.31433  0.98 
1 1 1    8   21    3 o  319.210   7.8887  718.293   25.075   10.900  734.976   27.618  640.026   59.820  330.790   6.2247  307.631   14.498 23.15897 15.77736  0.89 
1 1 1    8   21    4 o  536.548   9.1215  1978.15   46.019  343.100  1992.38   49.832  1895.70  119.950  544.532   6.8228  528.563   16.919 15.96979 18.24298  0.96 
1 1 1    8   21    5 o  296.067   7.2103  568.230   21.769  122.400  556.759   23.860  625.196   53.171  287.897   6.1789  304.237   13.030 -16.34030 14.42054  0.95 
1 1 1    8   21    6 o  661.081   7.8428  2958.42   62.828  139.400  2974.54   74.464  2918.56  117.053  664.980   8.3486  657.182   13.279 7.798645 15.68551  0.98 
1 1 1    8   21    7 o  179.041   5.4227  217.216   11.237  115.400  218.890   12.980  212.210   22.451  180.547   5.3599  177.536   9.4283 3.011551 10.84534  0.64 
1 1 1    8   21    8 o  584.378   7.3653  2308.18   52.021  261.500  2317.30   61.523  2285.28   97.436  587.024   7.8137  581.732   12.487 5.292480 14.73058  0.93 
1 1 1    8   21    9 o  343.361   5.2194  797.146   23.195  161.900  810.347   29.324  775.081   37.912  347.296   6.2950  339.426   8.3273 7.869232 10.43889  0.93 
1 1 1    8   21   10 o  321.641   5.1175  689.947   21.340  ?   674.396   26.784  716.977   35.312  316.814   6.3030  326.468   8.0641 -9.654205 10.23508     ? 
1 1 1    8   21   11 o  375.769   5.5303  948.727   27.627  ?   941.175   36.643  958.675   42.055  374.113   7.3024  377.425   8.3074 -3.312744 11.06064     ? 
1 1 1    8   21   12 o  454.689   5.9306  1393.91   35.833  ?   1406.94   47.667  1376.98   54.337  457.261   7.7719  452.116   8.9603 5.144226 11.86127     ? 
1 1 1    8   21   13 o  247.211   5.1126  411.650   16.809  ?   415.176   22.416  407.121   25.408  248.474   6.7258  245.948   7.7020 2.525589 10.22530     ? 
1 1 1    8   21   14 o  374.086   5.5622  943.956   27.657  ?   955.977   36.857  928.463   41.842  376.919   7.2903  371.252   8.4027 5.667664 11.12448     ? 
1 1 1    8   21   15 o  437.399   5.8418  1287.89   33.972  ?   1281.54   45.101  1296.23   51.648  436.280   7.7073  438.518   8.7810 -2.238007 11.68369     ? 
1 1 1    8   21   16 o  594.191   7.2069  2384.67   57.434  ?   2410.19   81.824  2359.88   80.636  597.316   10.213  591.066   10.171 6.249573 14.41372     ? 
1 1 1    8   21   17 o  114.202   5.6992   88.144   8.6927  ?    84.760   12.750   91.083   11.882  112.118   8.4786  116.285   7.6182 -4.167221 11.39836     ? 
1 1 1    8   21   18 o  125.425   4.9237  105.991   8.2727  ?    99.441   11.659  112.633   11.740  121.506   7.1539  129.344   6.7670 -7.838158 9.847364     ? 
1 1 1    8   21   19 o   44.690   8.8111   14.066   5.6759  ?    18.411   7.7440   9.0217   8.3433   51.083   11.571   38.298   13.291 12.78446 17.62218     ? 
1 1 1    8   21   20 o  299.989   5.6620  607.212   22.779  ?   591.473   31.984  623.412   32.448  296.034   8.0550  303.944   7.9593 -7.910370 11.32406     ? 
1 1 1    8   21   21 o  265.791   5.9244  475.346   19.925  ?   471.397   24.378  483.293   34.583  264.458   6.8724  267.125   9.6521 -2.667023 11.84878     ? 
1 1 1    8   21   22 o  165.841   5.1182  186.724   11.238  ?   193.368   14.908  177.977   17.104  169.370   6.5621  162.311   7.8564 7.058990 10.23647     ? 
1 1 1    8   21   23 o   83.766   5.6113   47.226   6.2730  ?    49.372   9.4345   45.524   8.3982   85.440   8.2325   82.092   7.6271 3.348289 11.22263     ? 
1 1 1    8   21   24 o   88.620   6.2831   53.166   7.1310  ?    53.471   12.034   53.000   8.8527   88.676   10.118   88.564   7.4523 0.1125488 12.56613     ? 
1 1 1    8   21   25 o  160.008   5.2125  174.033   11.027  ?   167.378   16.911  178.956   14.545  157.212   8.0198  162.804   6.6606 -5.591782 10.42497     ? 
1 1 1    8   21   26 o  277.079   4.9064  518.930   18.234  ?   522.752   25.943  515.200   25.632  278.082   6.9555  276.076   6.9219 2.005280 9.812855     ? 
1 1 1    8   21   27 o  232.650   4.8328  366.158   15.080  ?   371.773   21.408  360.628   21.246  234.428   6.8085  230.872   6.8608 3.555695 9.665670     ? 
1 1 1    8   21   28 f  142.156   4.8506  136.984   9.2400  ?   131.725   13.167  142.088   12.970  139.428   7.0406  144.884   6.6741 -5.455994 9.701208     ? 
1 1 1    8   21   29 o  241.649   6.9479  400.676   22.290  ?   396.995   33.930  403.470   29.564  240.287   10.528  243.011   9.0700 -2.724197 13.89585     ? 
1 1 1    8   21   30 o  106.097   5.7123   78.069   7.9199  ?    69.952   12.296   83.824   10.353  101.076   9.0699  111.118   6.9466 -10.04144 11.42451     ? 
1 1 1    8   21   31 o   48.228   7.3534   16.201   4.7393  ?    21.674   6.9885   11.540   6.4488   56.213   9.2688   40.243   11.418 15.96979 14.70672     ? 
1 1 1    8   21   32 o   99.591   6.1773   68.074   8.2403  ?    63.471   11.554   72.839   11.756   96.105   8.9628  103.077   8.5031 -6.972290 12.35460     ? 
1 1 1    8   21   33 o   19.957   5.9944  -1.6294   3.1077  ?   -6.2102   4.4360   2.7853   4.3549   15.495   7.4288   24.419   9.4098 -8.923351 11.98881     ? 
1 1 1    8   21   34 o   32.358   7.6430   5.7919   4.3878  ?    11.695   6.1944  -0.1525   6.2161   40.300   11.104   24.417   10.505 15.88307 15.28597     ? 
1 1 1    8   21   35 o  139.365   5.2816  132.272   9.8350  ?   122.580   13.223  144.273   14.714  133.731   7.3716  145.000   7.5656 -11.26839 10.56311     ? 
1 1 1    8   21   36 o   81.366   5.9094   46.221   6.3620  ?    38.160   9.0717   54.022   8.9245   74.079   9.1299   88.653   7.5053 -14.57394 11.81878     ? 
1 1 1    8   21   37 o   89.033   6.2451   55.139   7.4523  ?    57.942   10.767   52.561   10.325   91.214   8.8006   86.853   8.8632 4.361275 12.49022     ? 
1 1 1    8   21   38 o   45.380   8.1412   15.407   4.9444  ?    15.544   7.3963   15.295   6.6481   45.440   11.969   45.320   11.039 0.1201820 16.28234     ? 
1 1 1    8   21   39 o   34.668   8.2991   7.8964   4.7760  ?    4.2648   6.6241   11.828   6.8925   29.395   11.527   39.941   11.942 -10.54664 16.59817     ? 
1 1 1    8   21   40 o   60.526   9.0409   31.870   7.0247  ?    40.342   8.6420   15.370   12.060   75.825   8.4972   45.227   15.961 30.59822 18.08184     ? 
1 1 1    8   21   41 o   68.059   7.6511   33.738   6.9837  ?    33.036   9.8116   34.459   9.9426   67.319   10.866   68.800   10.774 -1.480377 15.30229     ? 
1 1 1    8   21   42 o   59.828   9.3598   31.290   7.0846  ?    18.233   12.931   36.890   8.4688   47.564   16.545   72.093   8.7580 -24.52905 18.71966     ? 
1 1 1    8   21   43 o   60.320   7.9090   27.486   6.0637  ?    28.898   9.9209   26.644   7.6612   60.234   12.681   60.407   9.4556 -0.1727867 15.81800     ? 
1 1 1    8   21   44 o   54.900   8.7787   24.238   6.2764  ?    24.243   8.3652   24.232   9.4938   55.472   11.615   54.328   13.166 1.143982 17.55737     ? 
1 1 1    8   21   45 o   46.984   8.9438   17.845   5.8488  ?    12.702   7.6683   24.999   9.0437   39.082   12.740   54.887   12.557 -15.80579 17.88759     ? 
1 1 1    8   21   46 o   85.614   6.1926   54.354   7.1059  ?    51.681   9.9531   57.133   10.148   83.328   8.9052   87.899   8.6076 -4.571251 12.38517     ? 
1 1 1    8   21   47 o   19.455   6.3326  -5.5607   4.1019  ?    2.1986   5.9721 -12.4906   5.6438   24.342   10.380   14.569   7.2567 9.773667 12.66510     ? 
1 1 1    8   22    0 o  188.926   6.6613  242.262   16.705  ?   234.652   24.610  248.765   22.749  186.049   9.9263  191.803   8.8859 0.000000 0.000000     ? 
1 1 1    8   22    1 o  248.277   4.7286  414.279   15.747  ?   413.378   22.252  415.182   22.287  248.007   6.6892  248.548   6.6852 -0.5410156 9.457138     ? 
1 1 1    8   22    2 o  219.956   4.8462  326.244   13.797  ?   329.248   17.410  321.173   22.622  221.388   5.8630  218.524   7.7180 2.864212 9.692384     ? 
1 1 1    8   22    3 o  185.046   5.3026  229.734   13.144  ?   215.130   18.124  245.938   19.091  178.853   7.5551  191.239   7.4425 -12.38611 10.60518     ? 
1 1 1    8   22    4 o  256.829   6.0167  440.815   20.305  ?   428.827   26.044  459.394   32.422  252.493   7.6902  261.164   9.2556 -8.670776 12.03350     ? 
1 1 1    8   22    5 o  206.193   5.9637  287.186   16.089  ?   290.873   20.673  281.522   25.625  207.964   7.4111  204.423   9.3455 3.541321 11.92739     ? 
1 1 1    8   22    6 o  257.664   6.0370  443.602   20.428  ?   430.890   26.166  463.443   32.690  253.067   7.7086  262.262   9.2930 -9.194199 12.07406     ? 
1 1 1    8   22    7 o  187.119   7.7451  240.056   16.354  ?   243.264   18.707  229.655   33.687  190.163   7.3342  184.075   13.644 6.087646 15.49014     ? 
1 1 1    8   22    8 o  339.531   5.7400  770.373   22.732  ?   764.495   26.261  787.945   45.403  337.291   5.8047  341.771   9.9043 -4.480133 11.48000     ? 
1 1 1    8   22    9 o  132.649   4.9008  118.271   8.3755  ?   118.049   10.474  118.665   13.949  132.531   5.8920  132.768   7.8329 -0.2362213 9.801547     ? 
1 1 1    8   22   10 f  336.885   5.1553  758.542   22.540  ?   743.719   28.355  783.988   37.151  332.581   6.3564  341.189   8.1181 -8.608063 10.31052     ? 
1 1 1    8   22   11 o  173.206   4.6619  201.778   10.830  ?   204.460   15.334  199.108   15.297  174.357   6.5570  172.055   6.6287 2.302490 9.323824     ? 
1 1 1    8   22   12 o  196.453   4.6647  259.626   12.290  ?   255.250   17.392  263.991   17.369  194.794   6.6567  198.112   6.5366 -3.317841 9.329405     ? 
1 1 1    8   22   13 o  371.577   5.5443  932.921   27.371  ?   952.238   36.506  908.123   41.363  376.104   7.2366  367.049   8.4016 9.055176 11.08853     ? 
1 1 1    8   22   14 o   81.872   5.3949   44.841   5.8954  ?    39.150   8.0044   51.589   8.7157   76.224   7.8291   87.520   7.4245 -11.29575 10.78975     ? 
1 1 1    8   22   15 o   74.756   5.7006   37.456   5.6907  ?    32.898   7.7460   42.802   8.3880   69.834   8.2696   79.678   7.8486 -9.844063 11.40121     ? 
1 1 1    8   22   16 o  276.138   5.2525  514.190   19.210  ?   512.904   29.582  515.128   25.260  275.727   7.9988  276.549   6.8098 -0.8228455 10.50495     ? 
1 1 1    8   22   17 o  347.955   6.2873  830.792   27.597  ?   780.039   47.192  857.169   34.021  339.277   10.370  356.633   7.1121 -17.35583 12.57467     ? 
1 1 1    8   22   18 o  176.233   6.6093  210.142   15.618  ?   209.301   21.804  211.028   22.383  175.888   9.2421  176.577   9.4507 -0.6892395 13.21858     ? 
1 1 1    8   22   19 o  186.539   6.1964  234.225   15.194  ?   229.637   19.539  241.242   24.165  184.391   7.9001  188.687   9.5482 -4.296204 12.39271     ? 
1 1 1    8   22   20 o   64.024   7.6073   28.081   6.0358  ?    27.542   7.4156   29.138   10.390   63.792   8.6667   64.256   12.505 -0.4636955 15.21464     ? 
1 1 1    8   22   21 o  194.247   5.6668  252.766   14.079  ?   247.460   17.375  262.912   24.026  191.533   6.7633  196.961   9.0946 -5.428482 11.33369     ? 
1 1 1    8   22   22 o   85.756   6.1436   50.528   6.9627  ?    42.129   10.083   58.183   9.6264   78.757   9.5450   92.755   7.7375 -13.99751 12.28724     ? 
1 1 1    8   22   23 o  337.273   6.4799  766.483   28.723  ?   803.789   45.875  742.429   36.837  343.579   9.9547  330.967   8.2981 12.61282 12.95971     ? 
1 1 1    8   22   24 o  213.604   5.1039  306.883   14.547  ?   292.512   19.430  325.213   21.943  208.009   6.9640  219.198   7.4634 -11.18903 10.20783     ? 
1 1 1    8   22   25 o  103.064   5.3256   71.533   7.3384  ?    65.395   9.9330   78.910   10.889   98.226   7.5393  107.902   7.5237 -9.675995 10.65112     ? 
1 1 1    8   22   26 o  245.816   4.8611  409.214   16.027  ?   414.564   22.698  403.894   22.633  247.431   6.8394  244.202   6.9099 3.229095 9.722292     ? 
1 1 1    8   22   27 o  282.746   4.9430  541.972   18.746  ?   546.792   26.634  537.241   26.389  283.991   6.9920  281.501   6.9890 2.489746 9.886063     ? 
1 1 1    8   22   28 o  171.037   4.8439  198.488   11.112  ?   199.392   15.800  197.602   15.630  171.416   6.8721  170.658   6.8284 0.7584839 9.687800     ? 
1 1 1    8   22   29 o   72.330   5.7692   35.975   5.5432  ?    30.764   7.9208   40.977   7.7601   67.054   8.8068   77.606   7.4550 -10.55253 11.53848     ? 
1 1 1    8   22   30 o   58.626   6.9645   23.129   5.2669  ?    29.796   8.4414   18.879   6.7397   65.786   9.5666   51.466   10.124 14.31990 13.92897     ? 
1 1 1    8   22   31 o   98.892   5.9561   66.964   7.8811  ?    67.954   11.591   66.114   10.748   99.504   8.6849   98.281   8.1530 1.222885 11.91214     ? 
1 1 1    8   22   32 o  100.329   5.8479   68.688   7.7743  ?    67.488   10.194   70.355   12.019   99.435   7.6433  101.223   8.8527 -1.788078 11.69573     ? 
1 1 1    8   22   33 o   83.980   6.3022   46.825   6.9503  ?    39.705   8.8043   58.602   11.322   75.902   8.6480   92.059   9.1696 -16.15654 12.60437     ? 
1 1 1    8   22   34 o   41.212   7.9448   8.6845   5.0188  ?    1.1429   6.1432   23.820   8.7029   25.430   10.670   56.993   11.774 -31.56345 15.88956     ? 
1 1 1    8   22   35 o   48.628   8.0120   15.538   5.5091  ?    7.4691   7.0729   27.985   8.7844   34.175   12.206   63.080   10.382 -28.90590 16.02400     ? 
1 1 1    8   22   36 o  107.045   6.1938   79.972   8.8826  ?    78.823   12.235   81.252   12.917  106.319   8.5794  107.771   8.9358 -1.451637 12.38767     ? 
1 1 1    8   22   37 o   91.028   5.6401   57.618   6.8786  ?    61.524   9.8949   53.966   9.5689   94.065   7.8426   87.991   8.1077 6.074532 11.28012     ? 
1 1 1    8   22   38 o   31.919   8.0532   6.6104   4.3547  ?    6.2619   6.2893   6.9313   6.0355   31.561   11.478   32.276   11.299 -0.7148075 16.10644     ? 
1 1 1    8   22   39 o   90.607   6.7670   59.615   7.8228  ?    62.695   9.8539   54.364   12.865   94.754   7.7533   86.460   11.093 8.294182 13.53408     ? 
1 1 1    8   22   40 o   27.662   7.0308   2.4841   4.0924  ?   -5.6073   5.9501   9.7482   5.6377   19.142   9.0088   36.181   10.797 -17.03901 14.06156     ? 
1 1 1    8   22   41 o   30.940   8.4264   5.5114   4.8761  ?    6.1685   7.5968   5.0510   6.3588   32.238   12.427   29.642   11.384 2.596344 16.85283     ? 
1 1 1    8   22   42 o   30.070   8.3459   5.2975   4.9833  ?    1.8960   8.2944   7.2189   6.2339   28.249   12.144   31.892   11.451 -3.642647 16.69172     ? 
1 1 1    8   22   43 o   32.195   8.5389   7.0349   5.4218  ?   -3.6189   10.733   10.684   6.2822   27.488   12.648   36.902   11.475 -9.414656 17.07786     ? 
1 1 1    8   22   44 o   44.143   9.2052   16.295   6.3828  ?    8.0139   8.9744   24.772   9.0799   33.786   13.364   54.499   12.663 -20.71297 18.41031     ? 
1 1 1    8   22   45 o   72.551   7.3230   40.688   7.0268  ?    40.514   9.2382   40.928   10.824   73.213   9.4075   71.889   11.225 1.323212 14.64599     ? 
1 1 1    8   23    0 o   26.752   10.237   4.5371   4.6982  ?    12.053   9.3627   2.0075   5.4316   34.805   16.992   18.699   11.420 0.000000 0.000000     ? 
1 1 1    8   23    1 o  242.793   4.7027  396.475   15.315  ?   398.173   21.657  394.776   21.660  243.315   6.6359  242.272   6.6654 1.043030 9.405486     ? 
1 1 1    8   23    2 o  371.277   5.5113  924.505   27.128  ?   905.036   35.580  951.537   41.926  366.729   7.2333  375.826   8.3171 -9.097260 11.02250     ? 
1 1 1    8   23    3 o  210.098   4.8411  298.777   13.138  ?   303.958   16.569  290.004   21.562  212.656   5.8091  207.539   7.7459 5.117401 9.682160     ? 
1 1 1    8   23    4 o  229.789   5.0793  355.278   15.486  ?   354.948   20.448  355.722   23.713  229.721   6.6362  229.856   7.6914 -0.1350555 10.15858     ? 
1 1 1    8   23    5 o  392.581   6.1817  1045.71   29.379  ?   1054.90   34.827  1023.05   54.709  396.030   6.5563  389.131   10.482 6.899139 12.36349     ? 
1 1 1    8   23    6 o  156.278   7.6141  171.396   11.596  ?   174.452   12.690  155.936   28.543  161.093   5.8732  151.462   14.050 9.631088 15.22818     ? 
1 1 1    8   23    7 o   52.079   7.3597   17.489   4.6849  ?    14.817   5.6123   23.631   8.5087   46.034   9.4072   58.124   11.321 -12.09006 14.71949     ? 
1 1 1    8   23    8 o  269.212   5.6894  492.748   18.558  ?   498.805   22.031  477.949   34.435  272.362   6.0307  266.062   9.6492 6.299652 11.37875     ? 
1 1 1    8   23    9 o  241.919   4.9446  398.442   15.424  ?   411.175   19.484  377.073   25.241  247.286   5.8744  236.552   7.9554 10.73354 9.889219     ? 
1 1 1    8   23   10 o  282.084   5.0075  536.175   18.287  ?   537.295   23.043  534.268   30.056  282.631   6.0786  281.537   7.9593 1.093231 10.01496     ? 
1 1 1    8   23   11 o   91.642   5.6444   54.236   6.3561  ?    50.954   7.4966   62.627   11.988   87.010   6.4235   96.275   9.2831 -9.265579 11.28881     ? 
1 1 1    8   23   12 o  175.500   5.3604  207.508   12.613  ?   213.235   18.150  202.160   17.541  177.837   7.6090  173.164   7.5523 4.673264 10.72073     ? 
1 1 1    8   23   13 o  124.175   5.3510  103.996   8.9102  ?   101.429   12.607  106.558   12.595  122.635   7.6642  125.715   7.4694 -3.080208 10.70193     ? 
1 1 1    8   23   14 o  336.578   5.3862  762.867   24.095  ?   773.328   36.742  754.974   31.916  338.475   8.0930  334.681   7.1096 3.793823 10.77232     ? 
1 1 1    8   23   15 o   69.048   5.9623   32.978   5.3898  ?    26.689   7.9850   38.242   7.3049   62.789   9.4813   75.307   7.2320 -12.51799 11.92465     ? 
1 1 1    8   23   16 o  178.232   6.5086  215.124   15.550  ?   214.624   22.377  215.591   21.623  178.001   9.3726  178.464   9.0333 -0.4636383 13.01710     ? 
1 1 1    8   23   17 o  234.066   5.4373  370.172   17.064  ?   381.990   24.120  358.331   24.143  237.834   7.5610  230.297   7.8159 7.537323 10.87461     ? 
1 1 1    8   23   18 o  123.082   6.4025  101.468   10.384  ?    96.692   13.348  108.787   16.525  119.554   8.3239  126.611   9.7305 -7.057037 12.80505     ? 
1 1 1    8   23   19 o  335.691   5.0719  760.953   22.836  ?   763.213   32.449  758.736   32.143  336.177   7.1962  335.205   7.1491 0.9721985 10.14377     ? 
1 1 1    8   23   20 o  190.445   5.1094  242.844   12.951  ?   227.997   17.092  262.863   19.847  183.730   6.9355  197.160   7.5049 -13.42989 10.21878     ? 
1 1 1    8   23   21 o   75.243   5.9979   38.848   5.9293  ?    35.944   9.1666   40.936   7.7747   72.700   9.4004   77.785   7.4519 -5.084717 11.99578     ? 
1 1 1    8   23   22 o   52.248   7.6307   20.103   5.1714  ?    13.699   7.9642   24.772   6.8000   44.083   12.747   60.413   8.3918 -16.32965 15.26131     ? 
1 1 1    8   23   23 o   60.946   6.4344   26.046   5.0272  ?    20.716   7.2052   31.102   7.0176   54.180   10.291   67.713   7.7266 -13.53391 12.86885     ? 
1 1 1    8   23   24 o   65.624   6.3819   29.477   5.5960  ?    27.045   8.0103   31.796   7.8209   62.912   9.4927   68.336   8.5326 -5.424530 12.76389     ? 
1 1 1    8   23   25 o   38.054   7.7795   10.217   4.1952  ?    9.7334   6.1352   10.641   5.7493   37.372   11.288   38.736   10.708 -1.363739 15.55896     ? 
1 1 1    8   23   26 o  135.643   5.2059  125.273   9.4248  ?   127.294   12.774  122.859   13.963  136.944   6.9542  134.343   7.7489 2.600937 10.41185     ? 
1 1 1    8   23   27 o   22.726   6.7320   0.0757   3.5268  ?    2.7442   5.2354  -2.1415   4.7721   25.949   10.225   19.504   8.7594 6.444714 13.46399     ? 
1 1 1    8   23   28 f  127.945   5.3363  112.215   9.0523  ?   106.691   13.685  116.512   12.070  124.956   8.1650  130.934   6.8729 -5.978622 10.67263     ? 
1 1 1    8   23   29 o   89.352   6.3010   56.950   7.2305  ?    65.173   9.4572   45.382   11.217   97.786   7.2105   80.918   10.335 16.86763 12.60198     ? 
1 1 1    8   23   30 o  113.066   6.0986   87.626   9.2475  ?    87.036   12.952   88.241   13.208  112.693   8.5684  113.438   8.6808 -0.7453384 12.19728     ? 
1 1 1    8   23   31 o   60.484   7.3253   26.034   5.7363  ?    24.092   8.5820   27.602   7.7123   57.718   11.489   63.251   9.0906 -5.532623 14.65069     ? 
1 1 1    8   23   32 o   42.260   8.3782   14.036   5.2714  ?    18.214   6.4267   5.4454   9.2155   50.320   9.8745   34.201   13.538 16.11860 16.75636     ? 
1 1 1    8   23   33 o   45.392   8.5105   15.247   5.2188  ?    15.562   6.7957   14.794   8.1481   46.058   11.125   44.726   12.882 1.331577 17.02103     ? 
1 1 1    8   23   34 o  138.244   5.6697  132.109   10.491  ?   144.184   15.072  120.763   14.610  144.492   7.7770  131.997   8.2523 12.49490 11.33941     ? 
1 1 1    8   23   35 f   87.507   6.4195   54.020   7.4998  ?    49.256   10.745   58.545   10.473   83.497   9.5944   91.518   8.5316 -8.021057 12.83908     ? 
1 1 1    8   23   36 o   75.887   6.3977   40.355   6.4634  ?    34.110   8.8848   47.374   9.4200   69.477   9.5341   82.297   8.5338 -12.81996 12.79550     ? 
1 1 1    8   23   37 o   26.366   7.5292   2.6721   4.1071  ?    3.2094   6.0157   2.2029   5.6210   27.268   10.892   25.465   10.398 1.803715 15.05843     ? 
1 1 1    8   23   38 o   78.536   7.2545   44.471   7.6329  ?    45.483   11.109   43.566   10.505   79.278   10.447   77.793   10.068 1.485390 14.50890     ? 
1 1 1    8   23   39 o   36.605   8.8906   9.7406   5.5269  ?    4.5923   8.9728   12.888   7.0159   32.134   13.131   41.077   11.989 -8.942543 17.78129     ? 
1 1 1    8   23   40 o   21.413   6.8695  -2.2894   4.1290  ?   -2.4536   6.8175  -2.1943   5.1890   22.899   10.360   19.926   9.0243 2.972700 13.73892     ? 
1 1 1    8   23   41 o   51.242   7.9133   20.741   5.2837  ?    18.226   7.7611   22.914   7.2135   47.638   12.118   54.846   10.180 -7.208263 15.82655     ? 
1 1 1    8   23   42 o   57.131   9.4569   27.792   6.8221  ?    24.388   12.566   29.215   8.1235   51.570   16.260   62.691   9.6607 -11.12095 18.91375     ? 
1 1 1    8   23   43 o   49.503   8.3485   19.883   5.5670  ?    26.266   8.1721   14.356   7.6043   57.605   10.977   41.401   12.581 16.20409 16.69705     ? 
1 1 1    8   23   44 o   41.570   10.151   15.034   6.4463  ?    13.617   7.6509   18.503   11.968   39.634   12.708   43.505   15.832 -3.871460 20.30176     ? 
1 1 1    8   24    0 o   40.824   11.063   13.260   5.6085  ?    9.2209   6.7198   22.533   10.182   30.509   14.459   51.139   16.747 -0.000000 0.000000     ? 
1 1 1    8   24    1 o  325.116   4.9517  711.802   21.593  ?   707.429   30.492  716.201   30.582  324.112   7.0141  326.120   6.9915 -2.007538 9.903419     ? 
1 1 1    8   24    2 o   54.014   6.1768   20.120   4.3407  ?    22.174   6.0332   17.917   6.2498   57.350   7.8430   50.678   9.5447 6.672691 12.35370     ? 
1 1 1    8   24    3 o   45.154   6.8223   14.035   3.9277  ?    13.054   5.0055   15.608   6.3362   43.184   8.9363   47.124   10.311 -3.940495 13.64459     ? 
1 1 1    8   24    4 o  249.261   4.9245  421.067   15.888  ?   428.686   20.100  408.375   25.941  252.432   5.9363  246.090   7.8590 6.341400 9.849037     ? 
1 1 1    8   24    5 o  349.461   7.8934  843.198   25.698  ?   849.241   27.782  807.404   67.618  355.301   5.8297  343.621   14.671 11.68048 15.78682     ? 
1 1 1    8   24    6 o  210.301   7.2260  300.679   14.169  ?   301.156   15.297  297.804   37.588  211.622   5.3893  208.981   13.410 2.641220 14.45208     ? 
1 1 1    8   24    7 o  223.394   5.4684  341.844   14.182  ?   347.299   16.445  326.015   28.014  227.250   5.3951  219.538   9.5135 7.711807 10.93679     ? 
1 1 1    8   24    8 o  223.723   6.0021  336.858   17.656  ?   332.299   22.748  343.767   28.001  221.972   7.6404  225.474   9.2588 -3.502167 12.00419     ? 
1 1 1    8   24    9 o  252.310   5.8298  432.606   18.582  ?   438.340   22.823  421.330   32.006  255.097   6.6703  249.523   9.5630 5.574310 11.65954     ? 
1 1 1    8   24   10 o  184.120   5.5655  232.180   12.368  ?   236.781   14.676  220.906   22.972  187.574   5.8333  180.666   9.4800 6.908600 11.13095     ? 
1 1 1    8   24   11 o  165.745   4.8166  183.794   10.345  ?   180.001   12.983  190.390   17.122  163.521   5.9193  167.970   7.5999 -4.448502 9.633126     ? 
1 1 1    8   24   12 o  120.796   4.8088   98.377   7.7911  ?    99.304   11.031   97.454   11.005  121.366   6.7766  120.226   6.8245 1.140137 9.617500     ? 
1 1 1    8   24   13 o  197.433   5.0482  263.599   13.255  ?   258.384   19.985  267.695   17.712  195.602   7.6173  199.263   6.6268 -3.661194 10.09642     ? 
1 1 1    8   24   14 o  209.700   5.3798  296.952   15.128  ?   288.369   21.231  305.806   21.562  206.612   7.6611  212.788   7.5547 -6.176254 10.75951     ? 
1 1 1    8   24   15 f  218.835   5.4981  323.431   16.132  ?   334.087   23.161  313.390   22.483  222.335   7.7666  215.335   7.7843 7.000809 10.99615     ? 
1 1 1    8   24   16 o  102.632   5.8643   71.662   8.0295  ?    66.571   11.695   76.202   11.044   99.106   8.7981  106.158   7.7559 -7.051605 11.72860     ? 
1 1 1    8   24   17 o  258.014   5.5862  450.680   19.327  ?   461.293   27.292  440.003   27.375  261.093   7.7931  254.934   8.0057 6.159119 11.17242     ? 
1 1 1    8   24   18 f  133.273   5.6414  120.560   10.062  ?   128.226   14.120  112.652   14.342  137.639   7.6484  128.906   8.2948 8.733170 11.28282     ? 
1 1 1    8   24   19 o   99.166   5.8136   66.699   7.7319  ?    65.464   10.916   67.942   10.953   98.236   8.2849  100.095   8.1580 -1.859192 11.62719     ? 
1 1 1    8   24   20 o  197.749   5.5158  265.213   14.628  ?   263.605   20.832  266.776   20.545  197.136   7.8784  198.362   7.7218 -1.226212 11.03154     ? 
1 1 1    8   24   21 o  220.119   4.8014  328.367   14.151  ?   306.412   20.028  350.254   19.997  212.693   7.0204  227.545   6.5520 -14.85263 9.602881     ? 
1 1 1    8   24   22 o   96.222   5.7953   65.250   7.1808  ?    52.636   11.142   74.210   9.3910   87.752   9.4666  104.691   6.6877 -16.93882 11.59060     ? 
1 1 1    8   24   23 o  137.510   5.6243  128.675   10.367  ?   128.594   14.399  128.761   14.937  137.501   7.8072  137.518   8.0981 -0.1649475E-01 11.24864     ? 
1 1 1    8   24   24 o  167.511   5.5502  190.936   12.464  ?   184.505   17.299  197.877   17.972  164.585   7.8364  170.436   7.8618 -5.851410 11.10031     ? 
1 1 1    8   24   25 o  130.947   5.4118  118.996   9.3093  ?   101.460   13.952  133.067   12.498  121.843   8.5373  140.051   6.6532 -18.20853 10.82358     ? 
1 1 1    8   24   26 o   66.529   6.3097   29.980   5.5909  ?    35.303   8.4233   25.788   7.4749   71.770   8.7501   61.287   9.0931 10.48313 12.61938     ? 
1 1 1    8   24   27 o  229.346   5.5154  359.433   16.965  ?   364.786   24.151  354.218   23.837  231.035   7.7936  227.658   7.8064 3.377884 11.03088     ? 
1 1 1    8   24   28 o   18.183   5.7922  -2.4261   3.0708  ?   -6.1601   4.9586  -0.1030   3.9111   16.847   8.0156   19.518   8.3635 -2.671093 11.58438     ? 
1 1 1    8   24   29 o   18.909   6.0472  -2.4769   3.3062  ?   -4.5264   5.1002  -0.9914   4.3420   18.283   8.5180   19.536   8.5860 -1.253592 12.09448     ? 
1 1 1    8   24   30 o  132.383   6.4016  123.111   10.451  ?   116.812   18.623  126.006   12.627  129.001   10.763  135.764   6.9339 -6.762527 12.80324     ? 
1 1 1    8   24   31 o   31.676   8.0074   6.2871   4.3091  ?    6.7224   6.0835   5.8488   6.1044   32.282   11.341   31.071   11.307 1.211214 16.01489     ? 
1 1 1    8   24   32 o   34.172   9.0141   5.5994   5.1503  ?    3.3538   6.0900   11.239   9.6511   27.775   11.002   40.568   14.282 -12.79293 18.02825     ? 
1 1 1    8   24   33 o   31.363   8.5733   5.3667   4.9659  ?    3.1860   8.8935   6.3547   5.9861   31.282   12.958   31.444   11.229 -0.1612186 17.14660     ? 
1 1 1    8   24   34 o   32.535   8.6158   4.7585   5.0228  ?    11.230   8.5903   1.3966   6.1915   39.534   13.497   25.535   10.713 13.99981 17.23168     ? 
1 1 1    8   24   35 o  112.091   5.4164   87.322   8.1067  ?    77.884   11.442   96.834   11.487  105.797   8.0634  118.386   7.2341 -12.58939 10.83278     ? 
1 1 1    8   24   36 o   40.121   8.3806   12.037   4.9726  ?    8.3331   7.0793   15.644   6.9863   34.765   12.233   45.477   11.458 -10.71256 16.76111     ? 
1 1 1    8   24   37 o   50.859   8.0148   18.951   5.3113  ?    14.586   6.9184   25.217   8.2886   43.712   11.606   58.005   11.057 -14.29352 16.02960     ? 
1 1 1    8   24   38 o   43.788   8.7915   15.553   6.2422  ?    3.4249   10.136   22.963   7.9226   32.366   13.650   55.209   11.084 -22.84333 17.58305     ? 
1 1 1    8   24   39 o   43.564   8.5233   15.385   5.2326  ?    11.961   8.1530   17.783   6.8232   39.097   13.150   48.031   10.848 -8.934277 17.04660     ? 
1 1 1    8   24   40 o   26.492   7.3833   2.3229   4.1240  ?    7.5500   6.1846  -1.8622   5.5339   32.273   11.425   20.711   9.3549 11.56157 14.76663     ? 
1 1 1    8   24   41 o   27.472   7.7701   2.8654   4.6141  ?    8.0531   6.7563  -1.6688   6.3165   32.833   11.904   22.110   9.9900 10.72331 15.54018     ? 
1 1 1    8   24   42 o   39.773   10.015   12.199   6.3379  ?    18.326   11.402   9.4603   7.6241   44.730   15.537   34.816   12.642 9.913609 20.03046     ? 
1 1 1    8   24   43 o   53.991   8.3810   24.693   5.9133  ?    21.759   8.2466   27.798   8.4839   50.071   12.355   57.910   11.328 -7.838985 16.76205     ? 
1 1 1    8   25    0 o  300.899   6.9314  612.576   27.883  ?   622.425   38.832  602.093   40.062  303.465   9.5617  298.333   10.037 -0.000000 0.000000     ? 
1 1 1    8   25    1 o  224.107   5.4209  338.923   16.291  ?   338.547   22.782  339.316   23.305  223.995   7.5827  224.219   7.7491 -0.2239380 10.84182     ? 
1 1 1    8   25    2 f  223.405   5.7179  336.067   16.182  ?   334.023   19.832  340.140   27.992  222.645   6.6408  224.164   9.3099 -1.519012 11.43573     ? 
1 1 1    8   25    3 o  214.743   5.0463  309.467   14.370  ?   301.334   18.837  320.786   22.223  211.464   6.6413  218.021   7.5995 -6.557312 10.09253     ? 
1 1 1    8   25    4 o  138.266   6.6902  144.252   10.741  ?   166.469   13.022   96.967   18.997  157.218   6.1750  119.314   11.870 37.90346 13.38046     ? 
1 1 1    8   25    5 o  135.301   5.9659  123.347   9.9696  ?   122.692   11.949  124.848   18.087  134.923   6.6025  135.680   9.9384 -0.7572479 11.93171     ? 
1 1 1    8   25    6 o  184.973   5.4989  232.493   12.329  ?   234.423   14.627  227.760   22.912  186.589   5.8446  183.357   9.3162 3.232574 10.99779     ? 
1 1 1    8   25    7 o  165.576   5.6332  184.716   11.744  ?   183.686   14.309  186.841   20.557  165.085   6.4619  166.067   9.2290 -0.9821777 11.26634     ? 
1 1 1    8   25    8 o  169.639   5.5259  196.283   11.298  ?   198.731   13.370  190.167   21.131  171.789   5.8023  167.489   9.4061 4.299591 11.05176     ? 
1 1 1    8   25    9 o  384.923   8.2277  1030.28   31.515  ?   1040.62   34.606  979.994   76.292  392.864   6.5672  376.982   15.088 15.88190 16.45536     ? 
1 1 1    8   25   10 o  118.711   5.6902   88.521   8.5366  ?    76.676   10.215  115.952   15.545  106.581   7.1453  130.841   8.8576 -24.25922 11.38034     ? 
1 1 1    8   25   11 o  188.512   5.7526  239.264   13.553  ?   237.284   16.392  243.542   24.096  187.576   6.5152  189.447   9.4827 -1.870651 11.50519     ? 
1 1 1    8   25   12 o  248.221   6.0212  428.558   18.525  ?   448.845   22.591  386.908   32.369  257.940   6.5296  238.501   10.119 19.43922 12.04245     ? 
1 1 1    8   25   13 o   61.940   6.2745   25.872   5.1887  ?    24.500   6.9461   27.604   7.8045   60.114   8.6148   63.767   9.1249 -3.652874 12.54899     ? 
1 1 1    8   25   14 o   26.588   7.3202   3.1157   3.6763  ?    1.2842   6.3630   4.0335   4.5041   26.401   10.951   26.775   9.7174 -0.3739700 14.64047     ? 
1 1 1    8   25   15 o  204.563   5.7466  281.836   14.896  ?   289.182   25.829  278.175   18.234  206.200   9.3389  202.926   6.6991 3.274506 11.49315     ? 
1 1 1    8   25   16 o  203.228   5.4980  279.849   14.986  ?   277.468   21.100  282.274   21.290  202.356   7.7738  204.100   7.7769 -1.744400 10.99598     ? 
1 1 1    8   25   17 o  249.398   6.2677  423.252   20.553  ?   423.464   32.426  423.110   26.573  249.090   9.7053  249.707   7.9338 -0.6165009 12.53550     ? 
1 1 1    8   25   18 o   51.098   8.0750   18.595   5.3774  ?    18.057   7.2657   19.246   7.9962   50.332   11.064   51.865   11.765 -1.533394 16.15001     ? 
1 1 1    8   25   19 o  135.889   5.6166  125.490   10.235  ?   128.867   14.557  122.188   14.394  137.711   7.8809  134.067   8.0047 3.643829 11.23317     ? 
1 1 1    8   25   20 o  124.170   4.9069  104.706   8.1459  ?   114.797   11.556   94.740   11.484  130.187   6.6178  118.153   7.2466 12.03416 9.813740     ? 
1 1 1    8   25   21 f   40.880   7.5374   11.988   4.3262  ?    7.6554   6.1997   16.099   6.0398   34.153   11.467   47.607   9.7857 -13.45319 15.07489     ? 
1 1 1    8   25   22 o   89.676   5.5868   54.627   6.7076  ?    51.919   9.1521   57.770   9.8592   87.298   7.8161   92.055   7.9849 -4.756691 11.17365     ? 
1 1 1    8   25   23 o   36.185   7.5652   9.0220   4.0230  ?    11.972   5.8007   6.2881   5.5843   40.884   10.518   31.486   10.877 9.398746 15.13033     ? 
1 1 1    8   25   24 o   22.539   6.6328   0.9413   3.2950  ?    0.7499   5.0025   1.0879   4.3790   22.987   9.6360   22.091   9.1172 0.8960133 13.26556     ? 
1 1 1    8   25   25 o  115.489   5.4807   91.595   8.3380  ?    88.392   12.947   93.865   10.899  113.541   8.5016  117.438   6.9192 -3.897324 10.96142     ? 
1 1 1    8   25   26 o   91.892   5.5065   57.946   6.7515  ?    53.300   9.7765   62.183   9.3350   88.251   8.2593   95.534   7.2850 -7.283592 11.01305     ? 
1 1 1    8   25   27 o  107.574   5.7685   78.036   8.2120  ?    87.592   12.950   71.609   10.620  112.868   8.5541  102.280   7.7415 10.58743 11.53706     ? 
1 1 1    8   25   28 o   60.388   7.9191   24.338   6.1195  ?    35.508   10.209   18.074   7.6452   71.137   10.699   49.639   11.678 21.49838 15.83816     ? 
1 1 1    8   25   29 o  139.980   5.4455  135.205   10.085  ?   132.557   15.499  137.149   13.281  138.477   8.3448  141.482   6.9984 -3.005951 10.89093     ? 
1 1 1    8   25   30 o  111.179   6.6728   83.547   9.5878  ?    96.640   16.292   76.609   11.859  117.177   10.366  105.181   8.4059 11.99544 13.34564     ? 
1 1 1    8   25   31 o   35.900   8.7260   8.5040   4.9641  ?    7.0875   6.2837   10.856   8.0968   32.773   11.526   39.027   13.105 -6.253578 17.45192     ? 
1 1 1    8   25   32 o   37.657   9.7144   8.1203   5.8975  ?    5.7948   6.9681   13.992   11.073   31.609   11.970   43.706   15.304 -12.09630 19.42879     ? 
1 1 1    8   25   33 o  117.326   5.4105   95.695   8.4890  ?    89.295   12.165  101.769   11.852  113.312   8.0040  121.341   7.2821 -8.029099 10.82091     ? 
1 1 1    8   25   34 o   73.257   6.1513   37.715   6.0261  ?    41.474   8.6142   34.113   8.4332   76.965   8.3444   69.548   9.0403 7.416931 12.30266     ? 
1 1 1    8   25   35 o  127.122   5.8574  113.982   9.9661  ?   106.389   14.149  121.458   14.040  122.679   8.5989  131.566   7.9558 -8.886848 11.71482     ? 
1 1 1    8   25   36 o   63.909   8.2984   30.360   7.0227  ?    10.656   9.2965   56.548   10.718   38.640   13.970   89.177   8.9602 -50.53696 16.59683     ? 
1 1 1    8   25   37 o  101.080   6.3663   75.617   8.2760  ?    55.782   12.208   92.483   11.258   87.286   10.428  114.873   7.3064 -27.58718 12.73255     ? 
1 1 1    8   25   38 o   30.984   8.6510   5.5403   5.1212  ?    6.9519   8.6151   4.7690   6.3685   33.192   13.105   28.776   11.297 4.415606 17.30197     ? 
1 1 1    8   25   39 o   40.598   8.4047   13.926   5.5735  ?    3.8867   9.1635   19.821   7.0217   30.700   12.964   50.497   10.700 -19.79647 16.80930     ? 
1 1 1    8   25   40 o   25.052   7.3557   1.6054   4.1973  ?    5.5514   6.2627  -1.6124   5.6554   29.189   11.274   20.915   9.4510 8.274225 14.71145     ? 
1 1 1    8   25   41 o   26.246   7.7656   2.8182   4.5675  ?    3.7352   6.7787   2.0558   6.1813   27.470   11.341   25.022   10.611 2.448214 15.53115     ? 
1 1 1    8   25   42 o   41.696   10.075   15.928   6.4652  ?    20.194   11.282   13.842   7.8888   44.340   15.452   39.051   12.931 5.288998 20.14903     ? 
1 1 1    8   26    0 o  376.135   10.522  965.970   52.860  ?   938.556   73.190  995.862   76.427  370.585   14.778  381.684   14.981 -0.000000 0.000000     ? 
1 1 1    8   26    1 o  168.529   6.0210  190.811   13.308  ?   185.441   17.007  199.292   21.373  165.647   7.6545  171.410   9.2962 -5.762573 12.04204     ? 
1 1 1    8   26    2 o  223.710   5.4342  338.308   16.303  ?   346.098   23.055  330.519   23.055  226.306   7.5954  221.114   7.7737 5.191757 10.86835     ? 
1 1 1    8   26    3 o   51.897   7.8677   19.665   5.0812  ?    21.448   6.1711   15.910   8.9537   56.300   8.1720   47.494   13.447 8.806107 15.73532     ? 
1 1 1    8   26    4 o  118.068   7.9767   90.810   9.3983  ?    88.749   10.245  101.763   23.615  114.688   6.6596  121.448   14.497 -6.759682 15.95340     ? 
1 1 1    8   26    5 o   55.487   6.7177   19.658   4.4307  ?    17.655   5.1697   25.200   8.5999   51.106   7.5417   59.868   11.119 -8.762341 13.43532     ? 
1 1 1    8   26    6 o  228.920   7.1982  354.164   16.687  ?   352.832   18.338  360.582   40.240  228.781   5.9760  229.059   13.097 -0.2776947 14.39638     ? 
1 1 1    8   26    7 o   90.602   7.2706   55.460   6.8615  ?    55.194   7.5982   56.633   15.974   90.457   6.2625   90.746   13.124 -0.2892227 14.54127     ? 
1 1 1    8   26    8 o   67.809   6.9161   24.521   5.2921  ?    19.715   5.8648   45.588   12.279   53.949   8.1048   81.669   11.209 -27.72004 13.83212     ? 
1 1 1    8   26    9 o   62.508   8.1465   26.592   5.2745  ?    26.181   5.8531   28.365   12.167   62.241   7.0110   62.775   14.708 -0.5338974 16.29310     ? 
1 1 1    8   26   10 o  238.271   5.6561  388.140   16.338  ?   392.956   19.411  376.438   30.259  241.362   5.9959  235.180   9.5925 6.182251 11.31226     ? 
1 1 1    8   26   11 o  124.381   4.9889  104.578   7.9936  ?   104.476   9.9993  104.759   13.305  124.441   5.9908  124.322   7.9791 0.1185989 9.977730     ? 
1 1 1    8   26   12 o   65.254   5.7499   26.988   4.8430  ?    22.197   5.9417   36.470   8.3593   57.230   7.7404   73.279   8.5049 -16.04892 11.49987     ? 
1 1 1    8   26   13 o  141.987   6.0838  138.829   10.640  ?   132.577   19.089  141.647   12.815  139.236   10.221  144.737   6.6012 -5.500778 12.16760     ? 
1 1 1    8   26   14 o   93.842   7.0069   62.525   8.1575  ?    53.652   13.987   67.099   10.042   88.219   11.821   99.464   7.5273 -11.24471 14.01388     ? 
1 1 1    8   26   15 o   28.004   7.0829   3.7708   4.1699  ?  -20.4343   10.358   8.4525   4.5553   21.377   10.495   34.630   9.5144 -13.25235 14.16588     ? 
1 1 1    8   26   16 o  341.791   6.6254  796.758   29.763  ?   807.128   47.145  789.886   38.377  343.006   10.247  340.576   8.4011 2.429626 13.25090     ? 
1 1 1    8   26   17 o  203.069   6.9517  282.230   17.885  ?   281.153   21.952  284.355   30.846  203.227   8.0530  202.911   11.334 0.3159180 13.90340     ? 
1 1 1    8   26   18 f  175.335   5.9039  215.445   13.040  ?   228.147   16.196  192.036   21.987  183.451   6.5821  167.219   9.8030 16.23140 11.80778     ? 
1 1 1    8   26   19 o  143.458   5.2091  140.197   9.9164  ?   141.639   13.143  138.290   15.109  144.468   6.7829  142.449   7.9077 2.019135 10.41820     ? 
1 1 1    8   26   20 o   82.642   5.3420   46.522   5.9080  ?    50.534   8.4148   42.622   8.2968   86.202   7.2779   79.082   7.8218 7.119827 10.68404     ? 
1 1 1    8   26   21 o   54.178   7.4831   20.972   5.1761  ?    19.468   8.3029   21.929   6.6199   51.797   12.159   56.560   8.7260 -4.763157 14.96622     ? 
1 1 1    8   26   22 o  220.350   5.2537  331.390   15.320  ?   330.463   23.644  332.060   20.114  219.775   8.0207  220.926   6.7877 -1.151215 10.50732     ? 
1 1 1    8   26   23 o  138.531   5.2582  130.532   9.7336  ?   127.556   13.143  134.146   14.485  136.869   7.1593  140.194   7.7032 -3.324738 10.51643     ? 
1 1 1    8   26   24 o   50.474   7.4897   18.322   4.9024  ?    17.724   7.1288   18.857   6.7525   49.572   11.008   51.377   10.159 -1.805298 14.97933     ? 
1 1 1    8   26   25 o   85.002   5.9854   50.920   6.6373  ?    42.764   10.088   57.145   8.8135   78.552   9.5748   91.452   7.1850 -12.90047 11.97089     ? 
1 1 1    8   26   26 o   50.696   7.5545   18.620   4.9736  ?    20.200   7.1971   17.175   6.8809   52.842   10.524   48.550   10.841 4.291904 15.10895     ? 
1 1 1    8   26   27 o   32.537   8.0350   6.8683   4.3459  ?    5.5634   6.3617   8.0102   5.9510   30.970   11.497   34.105   11.228 -3.134251 16.07003     ? 
1 1 1    8   26   28 o   80.354   6.7960   45.807   7.2072  ?    39.420   10.629   51.242   9.8054   74.734   10.604   85.974   8.5030 -11.24048 13.59199     ? 
1 1 1    8   26   29 o  155.698   6.5728  172.813   13.102  ?   160.537   21.557  180.004   16.499  150.102   10.707  161.295   7.6263 -11.19345 13.14557     ? 
1 1 1    8   26   30 o   77.164   6.7493   43.313   6.6656  ?    37.122   10.672   47.274   8.5353   71.820   11.078   82.509   7.7124 -10.68905 13.49859     ? 
1 1 1    8   26   31 o  149.740   6.6957  157.717   13.006  ?   156.312   16.425  160.080   21.296  149.792   8.1749  149.689   10.607 0.1029205 13.39140     ? 
1 1 1    8   26   32 o   75.716   6.7823   39.730   6.8123  ?    34.220   8.8926   47.557   10.598   69.523   9.5362   81.909   9.6468 -12.38618 13.56466     ? 
1 1 1    8   26   33 o   23.698   7.0541   1.0381   3.8484  ?   -0.4009   5.6739   2.2640   5.2372   22.653   9.8886   24.742   10.063 -2.089821 14.10819     ? 
1 1 1    8   26   34 o   24.804   7.4178   1.1843   4.2400  ?    1.2971   6.2677   1.0892   5.7573   25.342   10.713   24.266   10.263 1.075590 14.83566     ? 
1 1 1    8   26   35 o   95.570   6.3169   64.092   8.0278  ?    57.262   10.546   73.504   12.380   89.718   8.7633  101.421   9.1003 -11.70318 12.63372     ? 
1 1 1    8   26   36 o   29.185   7.7331   5.3921   4.1074  ?    6.5879   5.9010   4.2683   5.7207   30.839   11.133   27.530   10.736 3.309284 15.46618     ? 
1 1 1    8   26   37 o   53.028   8.4973   22.995   6.1322  ?    15.462   9.0795   29.313   8.3153   43.156   13.845   62.899   9.8562 -19.74259 16.99464     ? 
1 1 1    8   26   38 o   30.542   8.3797   5.8779   5.1434  ?    1.3882   8.1079   8.9015   6.6536   27.150   11.837   33.933   11.864 -6.782953 16.75949     ? 
1 1 1    8   26   39 o   20.345   6.5722  -2.9447   4.1175  ?   -6.5044   6.1042   0.0272   5.5775   18.464   8.8149   22.225   9.7504 -3.760824 13.14432     ? 
1 1 1    8   26   40 o   41.699   8.7841   15.190   5.3575  ?    12.471   7.5908   17.888   7.5626   37.832   12.689   45.567   12.151 -7.735863 17.56821     ? 
1 1 1    8   27    0 o  301.419   8.6172  623.420   32.992  ?   631.683   40.958  608.149   55.677  305.122   10.032  297.716   14.014 0.000000 0.000000     ? 
1 1 1    8   27    1 f  287.550   5.9165  556.245   21.594  ?   576.195   37.398  546.266   26.449  290.857   9.5860  284.243   6.9374 6.613800 11.83302     ? 
1 1 1    8   27    2 o  176.369   6.0252  209.641   14.050  ?   220.214   22.018  202.380   18.247  179.934   9.1231  172.803   7.8727 7.130722 12.05032     ? 
1 1 1    8   27    3 o  224.482   6.0384  342.682   17.783  ?   344.547   22.923  339.862   28.181  225.547   7.5771  223.418   9.4041 2.129807 12.07679     ? 
1 1 1    8   27    4 o   60.647   6.1835   24.777   4.8825  ?    24.106   6.1640   25.906   7.9990   59.644   7.7050   61.649   9.6735 -2.004696 12.36700     ? 
1 1 1    8   27    5 o  187.023   5.3839  236.974   13.501  ?   235.387   18.831  238.654   19.368  186.399   7.5318  187.647   7.6953 -1.247467 10.76775     ? 
1 1 1    8   27    6 o  203.926   5.1147  284.861   13.726  ?   301.260   18.080  262.551   21.089  211.151   6.3838  196.702   7.9931 14.44897 10.22949     ? 
1 1 1    8   27    7 o  262.565   5.6608  477.944   17.232  ?   488.409   20.010  447.904   33.902  269.074   5.5445  256.057   9.8709 13.01736 11.32151     ? 
1 1 1    8   27    8 o  270.984   5.6755  496.326   18.721  ?   492.993   22.197  504.540   34.843  270.127   6.1263  271.841   9.5559 -1.714111 11.35110     ? 
1 1 1    8   27    9 o  205.678   5.7237  286.263   14.988  ?   283.578   18.456  291.461   25.685  204.689   6.7222  206.667   9.2658 -1.977386 11.44743     ? 
1 1 1    8   27   10 o   89.001   5.7478   51.803   6.3707  ?    48.594   7.5949   59.420   11.702   84.726   6.6831   93.275   9.3534 -8.548874 11.49565     ? 
1 1 1    8   27   11 o  139.204   5.4331  131.333   10.133  ?   123.611   13.988  139.859   14.699  134.897   7.7308  143.511   7.6360 -8.614258 10.86617     ? 
1 1 1    8   27   12 o  190.581   5.5674  247.073   14.225  ?   239.402   20.183  254.644   20.051  187.591   8.0214  193.571   7.7228 -5.979767 11.13481     ? 
1 1 1    8   27   13 o  243.496   6.2900  400.702   20.090  ?   425.610   32.349  385.062   25.633  249.179   9.6789  237.813   8.0359 11.36667 12.57999     ? 
1 1 1    8   27   14 o  342.237   5.5552  799.995   25.156  ?   782.320   38.643  812.996   33.140  338.496   8.5112  345.979   7.1414 -7.483307 11.11032     ? 
1 1 1    8   27   15 o  105.099   9.8140   87.247   10.835  ?    62.558   21.274   95.895   12.591   91.574   17.962  118.624   7.9133 -27.04961 19.62791     ? 
1 1 1    8   27   16 o  149.240   5.6339  151.826   11.268  ?   143.705   15.813  160.205   16.062  145.138   8.1227  153.342   7.8092 -8.203964 11.26778     ? 
1 1 1    8   27   17 o  141.075   4.7842  135.135   9.0523  ?   135.255   12.875  135.018   12.730  141.128   6.8018  141.022   6.7299 0.1056824 9.568470     ? 
1 1 1    8   27   18 f  115.449   5.3540   90.691   8.2155  ?    89.241   10.873   92.621   12.542  114.498   7.0797  116.399   8.0336 -1.901184 10.70794     ? 
1 1 1    8   27   19 f   84.723   5.6950   48.867   6.4518  ?    46.015   8.7159   52.324   9.5959   82.030   7.9216   87.416   8.1841 -5.386055 11.39001     ? 
1 1 1    8   27   20 f  207.013   4.7978  291.397   13.319  ?   283.636   18.819  299.184   18.851  204.215   6.8706  209.810   6.6986 -5.594711 9.595657     ? 
1 1 1    8   27   21 o  115.931   4.9436   91.489   7.6866  ?    90.343   10.881   92.631   10.860  115.193   7.0426  116.668   6.9396 -1.474747 9.887218     ? 
1 1 1    8   27   22 o  195.841   4.8148  261.407   12.643  ?   269.689   17.923  253.203   17.839  198.972   6.7156  192.711   6.9013 6.261337 9.629511     ? 
1 1 1    8   27   23 o  110.257   5.0809   83.174   7.5124  ?    80.795   10.532   85.639   10.719  108.640   7.2277  111.875   7.1430 -3.235626 10.16178     ? 
1 1 1    8   27   24 o   54.140   7.1502   21.417   4.9892  ?    26.702   6.9092   15.659   7.2121   62.174   8.2852   46.106   11.656 16.06712 14.30035     ? 
1 1 1    8   27   25 o  132.389   5.4078  122.729   9.4089  ?   106.169   14.150  135.854   12.597  123.837   8.5191  140.942   6.6636 -17.10488 10.81564     ? 
1 1 1    8   27   26 o   16.012   5.3234  -7.1315   3.2276  ?  -14.7243   4.8116  -0.9206   4.3518   12.501   6.2935   19.523   8.5875 -7.021388 10.64681     ? 
1 1 1    8   27   27 o   32.471   8.0757   6.7235   4.4421  ?    4.4353   6.1615   9.2000   6.4100   29.042   11.192   35.900   11.645 -6.858105 16.15147     ? 
1 1 1    8   27   28 o   29.355   7.0832   4.2908   4.0111  ?   -2.9730   5.9236   10.441   5.4509   21.072   9.5817   37.637   10.435 -16.56577 14.16647     ? 
1 1 1    8   27   29 o   65.724   10.031   35.693   7.4007  ?    27.156   15.715   38.126   8.3892   57.563   18.187   73.885   8.4653 -16.32149 20.06100     ? 
1 1 1    8   27   30 o   28.645   7.9169   4.1146   4.3883  ?    4.1823   6.5756   4.0604   5.8924   29.168   11.470   28.123   10.915 1.045137 15.83379     ? 
1 1 1    8   27   31 o   55.351   9.9972   22.527   7.3959  ?    16.017   9.2797   33.863   12.245   45.271   13.925   65.431   14.348 -20.16008 19.99439     ? 
1 1 1    8   27   32 o   61.466   7.2347   27.556   5.7809  ?    32.546   8.4102   23.086   7.9593   67.527   9.2854   55.405   11.097 12.12206 14.46945     ? 
1 1 1    8   27   33 o  100.850   5.9040   72.232   7.9379  ?    76.297   10.874   67.593   11.615  104.245   7.7767   97.455   8.8855 6.790558 11.80800     ? 
1 1 1    8   27   34 o   95.485   6.2689   64.605   7.8908  ?    50.168   10.486   83.454   11.982   82.968   9.4224  108.002   8.2711 -25.03426 12.53772     ? 
1 1 1    8   27   35 o   64.744   6.9332   31.036   6.0129  ?    32.385   8.4501   29.653   8.5578   66.359   9.4937   63.129   10.107 3.230125 13.86633     ? 
1 1 1    8   27   36 o   44.085   8.6775   16.378   5.4614  ?    12.166   8.4574   19.390   7.1527   38.645   13.384   49.524   11.049 -10.87856 17.35494     ? 
1 1 1    8   27   37 o   73.988   7.4837   43.042   6.9999  ?    37.973   10.815   46.696   9.1826   68.306   12.255   79.670   8.5930 -11.36480 14.96742     ? 
1 1 1    8   27   38 o   72.044   7.0157   39.494   6.7433  ?    34.500   9.1515   45.427   9.9746   66.832   10.209   77.256   9.6259 -10.42396 14.03148     ? 
1 1 1    8   27   39 o   50.819   8.4603   22.550   5.8173  ?    29.519   8.3300   15.915   8.1275   59.983   10.748   41.656   13.068 18.32645 16.92069     ? 
1 1 1    8   28    0 o   29.246   9.3291   7.4958   5.7543  ?   -9.5328   10.586   14.637   6.8555   17.766   12.374   40.726   13.965 0.000000 0.000000     ? 
1 1 1    8   28    1 o  119.480   6.0615   97.648   9.4726  ?    99.009   12.174   95.559   15.080  120.758   7.5162  118.202   9.5117 2.556107 12.12290     ? 
1 1 1    8   28    2 o  167.411   6.0848  191.291   13.469  ?   192.645   17.665  189.411   20.815  168.353   7.8229  166.470   9.3222 1.883728 12.16969     ? 
1 1 1    8   28    3 o  279.123   5.6301  529.581   21.072  ?   542.742   30.227  517.138   29.392  282.487   7.9776  275.758   7.9465 6.728546 11.26010     ? 
1 1 1    8   28    4 o  252.699   5.5490  434.614   18.789  ?   417.285   26.772  451.433   26.376  247.635   8.0601  257.763   7.6288 -10.12701 11.09797     ? 
1 1 1    8   28    5 o  189.431   6.2187  248.299   15.465  ?   264.679   20.339  225.850   23.811  197.329   7.6846  181.532   9.7792 15.79739 12.43734     ? 
1 1 1    8   28    6 o  135.990   6.2990  127.394   11.311  ?   133.294   14.967  119.535   17.274  139.939   7.9737  132.040   9.7535 7.899841 12.59801     ? 
1 1 1    8   28    7 o  228.354   6.7754  357.931   20.716  ?   334.920   29.350  380.776   29.245  220.859   9.9076  235.849   9.2446 -14.98981 13.55074     ? 
1 1 1    8   28    8 o   53.220   7.7765   19.466   5.2876  ?    16.023   6.7552   24.912   8.4963   47.285   10.878   59.155   11.116 -11.87017 15.55292     ? 
1 1 1    8   28    9 o  106.326   8.3959   79.589   11.752  ?    85.615   15.616   71.721   17.846  111.446   10.447  101.206   13.146 10.24018 16.79182     ? 
1 1 1    8   28   10 o  145.238   5.7435  141.306   10.770  ?   134.778   13.379  153.322   18.151  140.851   7.0817  149.625   9.0444 -8.773682 11.48704     ? 
1 1 1    8   28   11 o   98.400   8.9963   66.837   10.886  ?    69.807   19.969   65.581   12.985   99.154   15.015   97.646   9.9141 1.508217 17.99262     ? 
1 1 1    8   28   12 o  131.954   5.6668  118.910   10.017  ?   113.636   14.287  124.009   14.049  129.005   8.2567  134.904   7.7639 -5.898636 11.33365     ? 
1 1 1    8   28   13 o  270.887   5.3204  499.868   19.140  ?   499.659   25.359  500.146   29.178  271.119   6.9735  270.656   8.0373 0.4628906 10.64089     ? 
1 1 1    8   28   14 o   57.788   7.2218   22.780   5.3837  ?    17.021   7.0403   30.890   8.3547   48.579   11.054   66.998   9.2970 -18.41839 14.44357     ? 
1 1 1    8   28   15 o  307.967   6.5132  655.888   26.377  ?   668.779   34.316  637.275   41.236  312.520   8.1864  303.414   10.133 9.106110 13.02632     ? 
1 1 1    8   28   16 o  179.590   5.2217  220.178   12.421  ?   221.784   16.365  217.995   19.076  180.602   6.7556  178.577   7.9641 2.025055 10.44340     ? 
1 1 1    8   28   17 o  213.306   5.1502  309.522   14.594  ?   306.763   19.315  313.191   22.280  212.422   6.7792  214.190   7.7551 -1.767868 10.30044     ? 
1 1 1    8   28   18 o  137.736   4.8813  129.168   9.0165  ?   127.428   12.798  130.882   12.705  136.794   6.9754  138.678   6.8302 -1.884476 9.762512     ? 
1 1 1    8   28   19 o  170.324   4.8276  197.799   11.028  ?   200.267   15.652  195.365   15.542  171.387   6.8086  169.261   6.8459 2.125885 9.655236     ? 
1 1 1    8   28   20 o  133.982   5.1607  122.402   9.2285  ?   117.727   12.358  128.298   13.876  131.206   7.0219  136.758   7.5647 -5.551727 10.32140     ? 
1 1 1    8   28   21 o   70.816   5.7360   34.618   5.4312  ?    38.102   7.7459   31.249   7.6174   74.406   7.7614   67.225   8.4479 7.180832 11.47201     ? 
1 1 1    8   28   22 o   17.893   5.6352  -1.3539   2.7334  ?   -1.0160   3.8973  -1.6811   3.8347   18.329   8.0916   17.457   7.8453 0.8712845 11.27042     ? 
1 1 1    8   28   23 o  108.774   5.4001   81.898   7.8058  ?    84.717   10.473   78.375   11.708  111.112   7.0273  106.436   8.2012 4.675385 10.80010     ? 
1 1 1    8   28   24 o  112.487   5.4197   87.260   8.1436  ?    90.439   12.161   84.675   10.966  114.214   7.9379  110.760   7.3811 3.454239 10.83935     ? 
1 1 1    8   28   25 o   33.419   7.6957   7.4743   4.2316  ?    3.2089   6.0536   11.550   5.9174   27.347   10.925   39.491   10.841 -12.14450 15.39134     ? 
1 1 1    8   28   26 o   77.256   6.5512   42.171   6.7627  ?    40.656   9.8829   43.506   9.2741   75.756   9.7262   78.756   8.7793 -3.000076 13.10250     ? 
1 1 1    8   28   27 o  138.541   5.1732  133.350   9.5403  ?   115.369   13.524  151.163   13.460  128.900   7.8220  148.182   6.7724 -19.28165 10.34648     ? 
1 1 1    8   28   28 o   45.240   8.6531   16.610   5.5550  ?    9.6201   9.4991   20.242   6.8480   37.984   14.059   52.496   10.092 -14.51159 17.30623     ? 
1 1 1    8   28   29 o  113.280   6.7782   94.018   9.4498  ?    85.482   16.598   98.112   11.495  107.842   11.475  118.718   7.2186 -10.87601 13.55644     ? 
1 1 1    8   28   30 o   32.665   6.9836   3.2251   4.6133  ?   -8.6872   6.3229   16.785   6.7461   18.169   8.7514   47.161   10.885 -28.99202 13.96714     ? 
1 1 1    8   28   31 o  138.846   5.6973  134.350   10.498  ?   126.083   13.723  146.014   16.301  134.100   7.6294  143.592   8.4635 -9.492294 11.39465     ? 
1 1 1    8   28   32 o   72.571   7.0106   38.754   6.4375  ?    27.661   8.7286   51.983   9.5324   59.943   11.270   85.198   8.3415 -25.25501 14.02123     ? 
1 1 1    8   28   33 o   24.176   7.4004  -0.0187   4.5869  ?    3.1851   6.1869  -3.9289   6.8350   26.728   10.911   21.623   10.001 5.104584 14.80082     ? 
1 1 1    8   28   34 o   32.004   7.6687   5.5557   5.0062  ?   -5.7610   7.5676   14.362   6.6757   21.659   10.183   42.349   11.469 -20.69020 15.33741     ? 
1 1 1    8   28   35 o   23.952   7.4524  -0.1185   4.5584  ?    2.1529   7.2043  -1.6349   5.8866   26.586   11.370   21.318   9.6369 5.267918 14.90478     ? 
1 1 1    8   28   36 o   32.544   8.7832   7.1836   5.2995  ?    10.900   8.3458   4.6726   6.8601   36.505   13.231   28.583   11.555 7.922285 17.56631     ? 
1 1 1    8   28   37 o   51.855   8.5256   23.233   5.8228  ?    21.868   8.3192   24.545   8.1528   49.873   12.469   53.838   11.630 -3.964714 17.05115     ? 
1 1 1    8   29    0 f   26.844   10.694   5.3815   6.2091  ?    0.7450   8.3940   10.984   9.2270   20.890   13.362   32.798   16.700 -0.000000 0.000000     ? 
1 1 1    8   29    1 o   84.302   6.1846   48.626   6.9927  ?    48.033   9.8943   49.217   9.8840   83.777   8.8051   84.826   8.6871 -1.049019 12.36915     ? 
1 1 1    8   29    2 o   72.463   7.6620   37.323   6.4371  ?    38.005   7.6077   35.605   12.078   74.711   7.5917   70.214   13.311 4.496620 15.32395     ? 
1 1 1    8   29    3 o  135.419   6.1968  121.523   10.945  ?   109.626   13.701  142.509   18.197  126.760   8.0581  144.079   9.4163 -17.31872 12.39354     ? 
1 1 1    8   29    4 o  136.673   9.2699  139.317   15.555  ?   157.917   19.437  106.184   25.942  151.593   9.5594  121.754   15.885 29.83950 18.53980     ? 
1 1 1    8   29    5 o  255.599   5.2896  448.334   17.883  ?   468.960   23.751  421.335   27.173  262.805   6.7379  248.393   8.1559 14.41156 10.57914     ? 
1 1 1    8   29    6 o  160.677   5.2139  176.515   11.113  ?   181.128   14.783  170.520   16.852  163.297   6.7491  158.057   7.9490 5.240509 10.42770     ? 
1 1 1    8   29    7 o  267.647   5.6240  489.227   20.182  ?   470.743   28.343  508.239   28.745  262.460   8.0511  272.835   7.8548 -10.37491 11.24802     ? 
1 1 1    8   29    8 o  162.750   5.7704  179.360   12.044  ?   174.912   14.906  187.726   20.443  160.325   6.9318  165.175   9.2271 -4.849884 11.54082     ? 
1 1 1    8   29    9 o  219.336   5.6193  328.485   15.064  ?   327.751   17.939  330.239   27.739  219.799   6.0849  218.872   9.4487 0.9270935 11.23852     ? 
1 1 1    8   29   10 o  203.010   5.8150  281.855   15.063  ?   281.003   18.630  283.464   25.596  203.217   6.8349  202.802   9.4096 0.4148254 11.63002     ? 
1 1 1    8   29   11 o  153.497   5.5094  158.022   10.434  ?   153.653   12.437  168.406   19.175  150.499   6.1611  156.494   9.1353 -5.994415 11.01875     ? 
1 1 1    8   29   12 o   97.802   5.3230   64.728   6.7747  ?    63.199   8.5537   67.300   11.097   96.450   6.6119   99.154   8.3439 -2.703468 10.64604     ? 
1 1 1    8   29   13 o   88.673   5.7823   53.966   6.7883  ?    54.881   8.9593   52.732   10.401   89.709   7.4458   87.637   8.8487 2.071938 11.56456     ? 
1 1 1    8   29   14 o  111.723   5.8331   85.668   8.7291  ?    89.541   12.244   81.666   12.448  114.370   7.9817  109.075   8.5083 5.295128 11.66617     ? 
1 1 1    8   29   15 o  160.266   5.5652  176.273   11.943  ?   187.824   16.886  164.711   16.893  165.643   7.6003  154.890   8.1314 10.75349 11.13033     ? 
1 1 1    8   29   16 o  146.297   6.1493  154.710   11.178  ?   169.921   13.906  126.930   18.793  157.847   6.5681  134.748   10.398 23.09879 12.29852     ? 
1 1 1    8   29   17 o   94.620   5.6505   60.678   7.1038  ?    54.612   9.2996   69.176   11.008   89.099   7.7816  100.141   8.1951 -11.04249 11.30099     ? 
1 1 1    8   29   18 o  229.401   4.8331  360.206   14.871  ?   362.574   21.051  357.848   21.010  230.164   6.8190  228.638   6.8511 1.526779 9.666248     ? 
1 1 1    8   29   19 o  144.452   4.8833  142.925   9.4611  ?   141.761   13.407  144.080   13.353  143.847   6.9487  145.057   6.8631 -1.209290 9.766638     ? 
1 1 1    8   29   20 f   60.123   6.2148   25.149   5.0072  ?    23.927   7.0749   26.375   7.0877   58.607   9.0001   61.639   8.5728 -3.032066 12.42955     ? 
1 1 1    8   29   21 o  231.950   5.2705  372.056   16.213  ?   368.298   24.764  374.875   21.448  230.399   8.0133  233.501   6.8482 -3.101242 10.54092     ? 
1 1 1    8   29   22 o   41.923   7.6664   13.241   4.4083  ?    10.217   6.5210   15.786   5.9825   37.426   11.700   46.419   9.9101 -8.992489 15.33287     ? 
1 1 1    8   29   23 o  107.042   5.6151   79.803   8.0098  ?    79.161   11.990   80.320   10.764  106.422   8.3999  107.663   7.4538 -1.241081 11.23021     ? 
1 1 1    8   29   24 o   54.568   8.1040   22.144   5.7040  ?    22.079   8.6414   22.194   7.5933   54.180   12.186   54.956   10.686 -0.7755737 16.20800     ? 
1 1 1    8   29   25 o   70.806   6.4403   35.418   6.0576  ?    34.418   9.1349   36.204   8.0930   69.653   9.7778   71.960   8.3848 -2.307190 12.88063     ? 
1 1 1    8   29   26 o   58.805   8.0243   25.676   6.0523  ?    25.477   9.6432   25.805   7.7740   57.502   12.829   60.109   9.6423 -2.607658 16.04860     ? 
1 1 1    8   29   27 o   75.391   6.9776   40.218   6.7468  ?    43.099   11.469   38.694   8.3429   76.727   11.145   74.055   8.3992 2.671158 13.95519     ? 
1 1 1    8   29   28 f   59.461   9.4833   25.933   6.8082  ?    32.476   12.902   23.408   8.0149   63.143   15.377   55.779   11.103 7.363625 18.96650     ? 
1 1 1    8   29   29 o   61.959   8.3287   26.079   6.4788  ?    39.990   11.639   19.833   7.7988   73.142   11.864   50.775   11.693 22.36779 16.65734     ? 
1 1 1    8   29   30 o   48.170   9.8544   19.129   6.3712  ?    19.187   7.5068   18.980   12.048   49.449   11.530   46.890   15.984 2.559078 19.70879     ? 
1 1 1    8   29   31 o   53.819   10.624   20.931   6.7928  ?    17.435   7.6135   34.575   15.040   46.615   12.079   61.023   17.480 -14.40827 21.24726     ? 
1 1 1    8   29   32 o   68.729   7.5142   35.451   6.7060  ?    29.591   8.8446   43.375   10.285   61.484   11.135   75.973   10.093 -14.48939 15.02836     ? 
1 1 1    8   29   33 o   85.937   6.5307   54.564   7.4235  ?    43.636   10.050   67.687   11.013   75.937   9.8668   95.937   8.5584 -20.00028 13.06140     ? 
1 1 1    8   29   34 o   25.528   7.6631   1.2617   4.8992  ?   -5.1712   7.8574   5.3532   6.2664   22.205   10.419   28.850   11.240 -6.644188 15.32629     ? 
1 1 1    8   29   35 o   60.662   8.2375   31.433   6.4186  ?    25.776   9.6944   35.848   8.5648   53.205   13.548   68.119   9.3740 -14.91348 16.47497     ? 
1 1 1    8   30    0 o   97.125   8.0996   69.512   9.5205  ?    80.389   12.566   54.857   14.587  107.815   8.8257   86.435   13.584 -0.000000 0.000000     ? 
1 1 1    8   30    1 o  201.223   5.4618  276.106   14.731  ?   290.850   21.167  262.257   20.515  206.464   7.6434  195.982   7.8042 10.48203 10.92366     ? 
1 1 1    8   30    2 o  116.632   5.3305   92.033   8.2439  ?    97.531   12.800   88.136   10.777  119.466   7.9878  113.798   7.0605 5.668098 10.66094     ? 
1 1 1    8   30    3 o  155.024   5.2198  165.491   10.659  ?   153.560   16.353  174.306   14.056  149.849   8.1359  160.199   6.5415 -10.34962 10.43958     ? 
1 1 1    8   30    4 o  203.602   5.1270  280.229   13.871  ?   297.685   21.359  267.496   18.241  208.877   7.6237  198.326   6.8573 10.55080 10.25398     ? 
1 1 1    8   30    5 f  225.066   4.7751  344.418   14.414  ?   340.933   20.425  347.876   20.344  223.909   6.8010  226.222   6.7047 -2.312363 9.550241     ? 
1 1 1    8   30    6 o  125.598   4.9935  105.365   8.1832  ?    99.056   10.302  116.150   13.470  120.781   6.3593  130.414   7.7006 -9.632492 9.986991     ? 
1 1 1    8   30    7 o   74.484   6.1357   37.064   6.0183  ?    28.733   7.8750   48.760   9.3314   64.610   9.0872   84.358   8.2470 -19.74815 12.27150     ? 
1 1 1    8   30    8 o   92.872   5.3275   58.657   6.4134  ?    57.822   8.0684   60.090   10.570   92.196   6.5245   93.548   8.4239 -1.351662 10.65510     ? 
1 1 1    8   30    9 o   55.056   7.0924   19.631   4.6960  ?    17.204   5.5086   26.084   8.9830   50.053   8.2052   60.059   11.571 -10.00597 14.18482     ? 
1 1 1    8   30   10 o  157.217   5.6782  169.715   10.905  ?   169.649   12.992  169.872   20.063  157.939   6.1330  156.496   9.5578 1.442566 11.35631     ? 
1 1 1    8   30   11 o   38.038   8.4488   10.480   4.9139  ?    12.773   6.1842   6.5531   8.0935   41.892   10.901   34.184   12.911 7.707516 16.89760     ? 
1 1 1    8   30   12 o  158.586   5.6182  172.296   10.890  ?   171.074   12.958  175.232   20.091  158.479   6.0961  158.693   9.4391 -0.2141876 11.23649     ? 
1 1 1    8   30   13 o   98.729   7.0223   67.664   9.0236  ?    66.023   11.406   70.410   14.754   97.612   8.7115   99.846   11.017 -2.234070 14.04470     ? 
1 1 1    8   30   14 o   72.031   7.8622   36.396   6.6698  ?    35.390   7.8703   38.962   12.564   71.586   8.1966   72.475   13.419 -0.8888550 15.72447     ? 
1 1 1    8   30   15 o  137.471   5.9152  130.486   9.6396  ?   130.240   11.268  131.158   18.613  138.216   6.0783  136.726   10.149 1.490417 11.83037     ? 
1 1 1    8   30   16 f   82.606   5.9908   46.563   6.5815  ?    41.414   8.6536   53.627   10.137   77.317   8.3445   87.895   8.5982 -10.57771 11.98166     ? 
1 1 1    8   30   17 o   35.455   7.3807   9.0678   3.7078  ?    8.9954   4.8272   9.1720   5.7905   35.204   9.8407   35.707   11.003 -0.5030823 14.76142     ? 
1 1 1    8   30   18 o  105.608   5.5653   77.353   7.7902  ?    76.953   10.257   77.898   11.976  105.560   7.2440  105.657   8.4507 -0.9630585E-01 11.13058     ? 
1 1 1    8   30   19 o   32.935   7.6908   7.4111   4.0787  ?    10.102   5.7135   4.6144   5.8245   37.075   10.819   28.795   10.934 8.279934 15.38167     ? 
1 1 1    8   30   20 o   74.009   5.8706   38.324   5.8111  ?    41.083   8.1621   35.488   8.2755   76.848   7.9185   71.170   8.6691 5.678528 11.74117     ? 
1 1 1    8   30   21 o   60.933   6.7824   26.961   5.2928  ?    32.061   7.3616   21.503   7.6152   67.875   8.0860   53.991   10.891 13.88454 13.56488     ? 
1 1 1    8   30   22 o  129.663   5.3794  116.972   9.2803  ?   119.076   12.439  114.330   13.936  131.283   7.0642  128.042   8.1148 3.240677 10.75883     ? 
1 1 1    8   30   23 o  111.987   5.5428   87.725   8.2779  ?    88.244   11.156   87.089   12.348  112.612   7.3857  111.363   8.2668 1.248711 11.08551     ? 
1 1 1    8   30   24 o   72.412   6.3504   36.896   6.1370  ?    42.173   9.1738   32.621   8.2566   77.104   8.8705   67.720   9.0899 9.383698 12.70088     ? 
1 1 1    8   30   25 o  151.452   5.7313  161.058   11.556  ?   188.289   16.767  136.421   15.949  164.035   7.6209  138.870   8.5624 25.16512 11.46269     ? 
1 1 1    8   30   26 o  101.919   5.8046   71.873   7.8548  ?    87.174   12.048   60.562   10.359  111.255   8.0739   92.583   8.3417 18.67241 11.60913     ? 
1 1 1    8   30   27 o  103.982   5.9443   78.175   8.1353  ?    70.048   12.301   84.493   10.846   98.394   9.3209  109.569   7.3799 -11.17455 11.88870     ? 
1 1 1    8   30   28 o  101.685   6.5295   78.582   8.4612  ?    60.611   13.017   91.729   11.134   89.613   10.830  113.758   7.2971 -24.14487 13.05892     ? 
1 1 1    8   30   29 o   54.229   8.3173   22.842   6.3492  ?    10.422   8.5741   37.923   9.4474   36.932   13.407   71.526   9.8475 -34.59388 16.63465     ? 
1 1 1    8   30   30 o  108.818   7.1523   83.810   9.6849  ?    74.785   11.487  106.002   18.013  101.184   8.4635  116.451   11.532 -15.26723 14.30451     ? 
1 1 1    8   30   31 o   37.800   10.166   9.7512   6.8315  ?    5.6546   8.2980   18.368   12.035   31.017   12.646   44.584   15.922 -13.56753 20.33269     ? 
1 1 1    8   30   32 o   71.905   7.2197   40.882   6.4729  ?    29.529   9.3379   51.382   8.9806   59.949   12.031   83.861   7.9840 -23.91204 14.43934     ? 
1 1 1    8   30   33 o   30.761   8.5189   6.4730   5.1957  ?    10.457   7.8051   3.3024   6.9624   34.889   12.772   26.633   11.277 8.255377 17.03776     ? 
1 1 1    8   31    0 o  179.858   6.8753  224.573   16.349  ?   240.474   22.387  206.403   23.931  187.154   8.9649  172.563   10.426 -0.000000 0.000000     ? 
1 1 1    8   31    1 o  108.703   4.9712   80.957   7.2383  ?    86.059   10.265   75.911   10.208  112.177   6.8225  105.229   7.2324 6.947548 9.942492     ? 
1 1 1    8   31    2 o  168.642   5.2095  196.542   11.597  ?   186.490   17.790  203.968   15.293  164.488   8.0635  172.796   6.5982 -8.308258 10.41905     ? 
1 1 1    8   31    3 o   46.435   7.1100   15.525   4.4137  ?    19.921   6.2584   11.175   6.2255   53.636   8.6994   39.234   11.248 14.40152 14.21993     ? 
1 1 1    8   31    4 o  173.858   5.2071  208.180   11.984  ?   202.908   18.356  212.096   15.820  171.588   7.9756  176.129   6.6966 -4.541702 10.41418     ? 
1 1 1    8   31    5 o   90.876   5.6677   56.204   6.8217  ?    61.539   10.692   52.542   8.8593   94.326   8.4508   87.426   7.5549 6.900230 11.33545     ? 
1 1 1    8   31    6 o   78.728   6.2825   44.594   6.3626  ?    51.560   8.3874   35.152   9.7653   86.692   7.2131   70.764   10.288 15.92835 12.56503     ? 
1 1 1    8   31    7 o   86.201   5.9338   52.201   6.7194  ?    56.744   8.9234   46.252   10.212   90.914   7.3178   81.487   9.3429 9.426178 11.86759     ? 
1 1 1    8   31    8 o   89.875   5.8195   55.861   6.9417  ?    56.261   9.2024   55.333   10.574   90.446   7.5856   89.304   8.8275 1.141479 11.63896     ? 
1 1 1    8   31    9 o  159.711   5.2161  174.863   11.081  ?   172.313   14.710  178.209   16.850  158.599   6.9148  160.823   7.8112 -2.224365 10.43217     ? 
1 1 1    8   31   10 o  187.421   5.6233  241.073   12.891  ?   239.047   15.344  245.931   23.764  187.184   6.1117  187.659   9.4410 -0.4754791 11.24656     ? 
1 1 1    8   31   11 o   61.352   7.3211   24.827   5.6725  ?    17.721   7.0393   37.989   9.5799   49.112   10.964   73.591   9.7054 -24.47853 14.64215     ? 
1 1 1    8   31   12 o   36.147   8.5754   9.0208   4.7603  ?    8.9123   5.9080   9.2215   8.0374   35.329   11.150   36.964   13.031 -1.635185 17.15088     ? 
1 1 1    8   31   13 o   54.534   7.6643   22.586   5.3286  ?    26.118   6.8941   17.346   8.3983   61.216   8.3963   47.852   12.824 13.36349 15.32858     ? 
1 1 1    8   31   14 o   24.815   7.1851   2.0582   3.5583  ?    2.0677   4.2509   2.0360   6.5040   22.895   9.1520   26.736   11.079 -3.840899 14.37015     ? 
1 1 1    8   31   15 o   46.826   8.9097   15.360   4.9378  ?    14.432   5.5498   18.884   10.817   44.419   9.5955   49.234   15.015 -4.814976 17.81942     ? 
1 1 1    8   31   16 o   66.501   6.9673   33.181   5.5171  ?    36.060   6.7899   27.587   9.4653   72.282   7.0034   60.721   12.047 11.56004 13.93470     ? 
1 1 1    8   31   17 o  125.299   5.0441  108.380   8.4773  ?   108.597   12.009  108.165   11.968  125.421   7.1386  125.177   7.1284 0.2442398 10.08828     ? 
1 1 1    8   31   18 o   31.354   7.4257   6.4250   3.9110  ?    9.8063   5.3986   2.6903   5.6737   36.560   10.473   26.147   10.530 10.41262 14.85147     ? 
1 1 1    8   31   19 o   82.007   5.6583   47.048   6.2058  ?    51.068   8.7812   43.037   8.7714   85.656   7.6431   78.359   8.3456 7.296898 11.31661     ? 
1 1 1    8   31   20 o  154.377   5.2768  166.222   10.853  ?   166.637   14.557  165.703   16.286  154.945   7.0044  153.809   7.8941 1.135254 10.55358     ? 
1 1 1    8   31   21 o   57.001   7.0578   23.676   5.2711  ?    23.689   7.2311   23.662   7.6998   57.601   9.3595   56.401   10.566 1.200397 14.11555     ? 
1 1 1    8   31   22 o  112.007   6.2735   88.563   9.3818  ?    94.590   14.104   83.781   12.565  115.223   9.1261  108.791   8.6106 6.432068 12.54703     ? 
1 1 1    8   31   23 o   89.267   5.8069   55.663   6.9056  ?    65.527   10.290   47.579   9.3150   96.533   7.9469   82.001   8.4692 14.53261 11.61380     ? 
1 1 1    8   31   24 f   63.752   7.4376   31.099   5.9893  ?    23.484   8.8173   37.624   8.1611   54.802   12.298   72.703   8.3690 -17.90105 14.87519     ? 
1 1 1    8   31   25 o   81.021   5.9314   47.505   6.3769  ?    39.994   9.0076   55.052   9.0290   74.100   9.0628   87.942   7.6545 -13.84229 11.86281     ? 
1 1 1    8   31   26 o   80.443   6.4024   46.622   6.8647  ?    53.441   10.407   41.371   9.1333   85.575   9.0669   75.310   9.0417 10.26416 12.80472     ? 
1 1 1    8   31   27 f   54.476   7.5037   24.225   5.4737  ?    38.513   7.7242   9.8135   7.7578   73.214   7.8657   35.738   12.781 37.47543 15.00737     ? 
1 1 1    8   31   28 o   58.495   9.1922   30.223   7.4530  ?    41.325   10.094   16.919   11.051   73.629   10.221   43.362   15.281 30.26731 18.38431     ? 
1 1 1    8   31   29 f   65.019   9.3731   36.912   7.7345  ?    41.925   9.8414   28.813   12.509   74.469   9.8527   55.570   15.948 18.89909 18.74622     ? 
1 1 1    8   31   30 o   26.892   8.0563   0.3707   4.9798  ?   -3.9549   6.1116   8.9157   8.5900   19.846   9.2725   33.939   13.177 -14.09266 16.11268     ? 
1 1 1    8   31   31 o   34.353   8.9204   9.7834   5.7004  ?    4.9156   8.2701   14.190   7.8681   29.177   12.318   39.529   12.906 -10.35224 17.84074     ? 
1 1 1    8   32    0 o   16.867   7.7235   0.3165   3.9326  ?   -5.5550   8.3537   1.9882   4.4574   16.564   11.404   17.169   10.420 0.000000 0.000000     ? 
1 1 1    8   32    1 o   20.545   5.8257  -2.9855   3.1418  ?    5.1942   4.4536 -11.0889   4.4328   28.175   9.7147   12.915   6.4326 15.26019 11.65132     ? 
1 1 1    8   32    2 o  150.033   6.1857  159.760   12.074  ?   144.802   18.997  169.898   15.638  143.218   9.8891  156.849   7.4334 -13.63060 12.37134     ? 
1 1 1    8   32    3 f   77.392   5.5983   41.543   5.8093  ?    40.180   8.1928   42.921   8.2387   76.079   8.0286   78.705   7.8043 -2.625298 11.19668     ? 
1 1 1    8   32    4 o   60.866   6.7411   25.998   5.4392  ?    26.743   8.3952   25.458   7.1406   61.407   10.193   60.326   8.8249 1.081036 13.48229     ? 
1 1 1    8   32    5 o   63.466   6.5525   29.147   5.2539  ?    37.324   7.4472   21.043   7.4133   73.427   7.5616   53.505   10.703 19.92122 13.10505     ? 
1 1 1    8   32    6 o   52.946   7.4655   20.602   5.1154  ?    19.634   7.2289   21.573   7.2395   51.574   10.796   54.318   10.314 -2.744125 14.93099     ? 
1 1 1    8   32    7 o   80.399   5.7777   44.176   6.0334  ?    41.702   7.5504   48.547   10.035   77.668   7.2477   83.130   8.9999 -5.462173 11.55543     ? 
1 1 1    8   32    8 o  121.772   5.2905  103.565   8.3015  ?   105.897   10.469   99.613   13.626  124.211   6.2835  119.332   8.5132 4.878967 10.58101     ? 
1 1 1    8   32    9 o  159.165   5.0840  176.065   10.468  ?   178.817   13.243  171.481   17.092  161.493   6.1138  156.837   8.1247 4.656281 10.16809     ? 
1 1 1    8   32   10 o   59.099   7.3105   24.087   5.2276  ?    22.255   6.2167   28.508   9.6590   56.484   8.2057   61.714   12.101 -5.230484 14.62096     ? 
1 1 1    8   32   11 o  133.204   5.6997  120.472   9.3827  ?   115.825   11.181  131.537   17.254  129.862   6.4188  136.547   9.4204 -6.685730 11.39937     ? 
1 1 1    8   32   12 o  131.221   5.8794  120.342   9.4191  ?   120.772   11.239  119.328   17.264  132.679   6.3156  129.763   9.9188 2.915833 11.75882     ? 
1 1 1    8   32   13 f   56.623   8.0628   22.748   5.7063  ?    20.000   7.0483   27.975   9.7213   52.182   10.435   61.064   12.294 -8.881912 16.12565     ? 
1 1 1    8   32   14 o   56.310   8.9974   23.445   6.0724  ?    23.088   7.0531   24.469   11.938   57.196   9.1938   55.423   15.469 1.772434 17.99488     ? 
1 1 1    8   32   15 o   63.044   7.1607   29.866   5.4351  ?    31.957   6.6980   25.834   9.3000   67.797   7.3656   58.292   12.282 9.505589 14.32146     ? 
1 1 1    8   32   16 o   72.766   6.9405   39.902   6.0159  ?    43.106   7.3985   33.650   10.335   78.795   7.0004   66.736   11.987 12.05866 13.88104     ? 
1 1 1    8   32   17 o   36.654   8.2417   9.1968   4.2970  ?    7.6726   5.1644   12.626   7.7464   32.598   10.440   40.710   12.756 -8.111717 16.48345     ? 
1 1 1    8   32   18 o   66.103   6.4674   31.225   5.7080  ?    32.390   7.8172   29.894   8.3544   67.647   8.6154   64.558   9.6480 3.088387 12.93480     ? 
1 1 1    8   32   19 o  142.677   5.7639  143.986   10.972  ?   130.197   15.719  157.085   15.321  135.561   8.6452  149.793   7.6255 -14.23218 11.52772     ? 
1 1 1    8   32   20 f   77.355   5.7447   42.245   5.9403  ?    46.840   8.5219   37.903   8.2848   81.604   7.7857   73.105   8.4491 8.498566 11.48933     ? 
1 1 1    8   32   21 o   33.197   6.8657   5.9573   4.0228  ?    15.972   6.0825  -1.8288   5.3632   45.875   10.154   20.519   9.2443 25.35583 13.73147     ? 
1 1 1    8   32   22 o  117.606   5.6672  100.376   8.7804  ?    89.587   13.210  108.915   11.752  111.022   8.8712  124.190   7.0549 -13.16862 11.33447     ? 
1 1 1    8   32   23 o  131.467   5.2046  122.696   9.1737  ?   120.433   13.074  124.892   12.876  130.144   7.4895  132.790   7.2290 -2.645523 10.40913     ? 
1 1 1    8   32   24 o   25.129   7.4158   1.7786   4.2994  ?   -1.2768   6.2982   4.4450   5.8836   22.527   10.094   27.732   10.867 -5.205116 14.83166     ? 
1 1 1    8   32   25 o   88.806   5.7296   57.390   6.8236  ?    58.788   9.6862   56.013   9.6144   89.943   8.0290   87.670   8.1761 2.273087 11.45919     ? 
1 1 1    8   32   26 o   56.165   7.9251   25.117   5.8183  ?    23.001   8.6398   26.874   7.8704   52.684   12.428   59.646   9.8376 -6.962296 15.85011     ? 
1 1 1    8   32   27 o   69.814   8.7797   40.190   7.7722  ?    62.426   11.547   21.770   10.509   90.910   9.4692   48.718   14.787 42.19210 17.55933     ? 
1 1 1    8   32   28 o   60.788   9.8844   33.662   7.8179  ?    33.159   10.258   34.358   12.076   61.638   12.825   59.937   15.044 1.700954 19.76878     ? 
1 1 1    8   33    0 f  264.797   8.6732  495.297   28.518  ?   498.892   34.692  487.804   50.084  268.659   9.6555  260.934   14.411 -0.000000 0.000000     ? 
1 1 1    8   33    1 o   69.753   5.8269   33.926   5.4449  ?    35.938   7.7236   31.939   7.6772   71.882   8.0109   67.624   8.4640 4.257576 11.65389     ? 
1 1 1    8   33    2 o  176.948   5.2254  215.677   12.273  ?   223.208   18.887  210.173   16.146  179.257   7.8552  174.639   6.8930 4.618225 10.45076     ? 
1 1 1    8   33    3 o   49.394   7.4652   17.991   4.7959  ?    18.058   6.7822   17.924   6.7827   49.494   10.539   49.294   10.575 0.2006187 14.93031     ? 
1 1 1    8   33    4 o  129.156   5.0025  115.169   8.6643  ?   117.998   12.275  112.359   12.231  130.776   6.9982  127.535   7.1501 3.241432 10.00491     ? 
1 1 1    8   33    5 o   78.520   5.6510   42.950   5.9462  ?    41.084   8.4321   44.796   8.3865   76.749   8.1910   80.290   7.7875 -3.540901 11.30209     ? 
1 1 1    8   33    6 o  177.552   4.8864  217.595   11.632  ?   225.617   16.510  209.689   16.391  180.877   6.8052  174.226   7.0140 6.650940 9.772735     ? 
1 1 1    8   33    7 o   71.469   6.1236   35.781   5.8536  ?    37.310   8.6713   34.501   7.9342   72.783   8.8824   70.155   8.4318 2.628326 12.24713     ? 
1 1 1    8   33    8 o  121.961   5.5730  103.123   9.0437  ?    98.221   11.945  109.706   13.843  118.821   7.4951  125.101   8.2497 -6.279419 11.14608     ? 
1 1 1    8   33    9 o  185.287   5.3147  238.592   13.070  ?   234.576   17.229  244.036   20.061  183.933   6.9835  186.640   8.0134 -2.706467 10.62940     ? 
1 1 1    8   33   10 o  170.246   5.3998  203.891   12.152  ?   211.959   16.102  193.217   18.521  174.841   6.8662  165.651   8.3360 9.190125 10.79967     ? 
1 1 1    8   33   11 o  122.153   5.8280  101.156   8.8307  ?    95.133   10.512  115.596   16.277  117.196   6.6875  127.110   9.5468 -9.913750 11.65607     ? 
1 1 1    8   33   12 o  127.369   5.7464  112.064   8.6577  ?   109.766   10.072  118.566   16.945  126.293   5.9456  128.445   9.8354 -2.152245 11.49280     ? 
1 1 1    8   33   13 o   50.248   16.834   3.5707   24.001  ?    2.3278   26.296   9.7715   58.736   44.306   20.163   56.189   26.963 -11.88296 33.66824     ? 
1 1 1    8   33   14 o  228.976   6.0280  365.861   17.427  ?   356.135   21.231  385.946   30.510  226.315   6.9940  231.638   9.8198 -5.322861 12.05590     ? 
1 1 1    8   33   15 o  168.536   5.9552  203.332   12.039  ?   206.787   14.266  194.783   22.441  173.097   6.1444  163.976   10.203 9.121582 11.91041     ? 
1 1 1    8   33   16 o   72.949   7.1636   36.756   6.6642  ?    32.674   8.0816   45.430   11.781   67.597   8.9134   78.301   11.217 -10.70413 14.32730     ? 
1 1 1    8   33   17 o   85.469   6.9569   52.275   7.4903  ?    49.902   9.0810   57.324   13.248   83.679   8.0908   87.258   11.320 -3.578766 13.91380     ? 
1 1 1    8   33   18 o   25.556   7.5352   2.2275   4.2991  ?    1.4903   6.2950   2.8718   5.8853   25.120   10.683   25.992   10.630 -0.8713684 15.07044     ? 
1 1 1    8   33   19 o   32.410   7.9609   7.3366   4.4153  ?    10.840   6.2911   3.9355   6.1983   37.222   11.468   27.599   11.045 9.622742 15.92184     ? 
1 1 1    8   33   20 o   97.648   5.9425   69.848   7.6344  ?    62.108   11.507   75.933   10.203   91.927   9.3326  103.370   7.3592 -11.44259 11.88508     ? 
1 1 1    8   33   21 o   44.457   8.2688   16.008   4.9975  ?    15.654   7.1305   16.349   7.0061   43.882   11.841   45.033   11.545 -1.151295 16.53750     ? 
1 1 1    8   33   22 o   97.522   5.6001   69.003   7.3204  ?    72.463   10.464   65.686   10.245  100.028   7.7991   95.016   8.0387 5.011688 11.20028     ? 
1 1 1    8   33   23 o   87.240   5.8506   55.595   6.8445  ?    57.204   9.7492   54.031   9.6114   88.540   8.2093   85.940   8.3382 2.600937 11.70116     ? 
1 1 1    8   33   24 o   44.251   8.4406   16.353   5.1092  ?    16.266   7.6603   16.423   6.8572   43.774   12.453   44.729   11.397 -0.9550323 16.88124     ? 
1 1 1    8   33   25 o   33.295   8.4690   8.5167   5.0243  ?    4.4670   6.8349   13.278   7.4108   27.758   11.415   38.831   12.513 -11.07323 16.93790     ? 
1 1 1    8   34    0 o   32.173   10.307   11.297   5.8126  ?    15.200   6.9393   2.1173   10.642   40.796   14.080   23.550   15.056 -0.000000 0.000000     ? 
1 1 1    8   34    1 o   88.621   5.6800   54.884   6.7294  ?    59.203   10.028   51.346   9.0766   91.714   8.1517   85.529   7.9120 6.185738 11.36001     ? 
1 1 1    8   34    2 o  125.911   5.5348  111.175   9.2209  ?   111.166   14.230  111.181   12.106  125.447   8.4574  126.376   7.1420 -0.9291153 11.06955     ? 
1 1 1    8   34    3 o  107.957   5.5416   81.479   8.0032  ?    78.219   10.855   85.360   11.846  105.708   7.6561  110.207   8.0137 -4.499428 11.08312     ? 
1 1 1    8   34    4 f  120.191   5.4455  101.676   8.7026  ?    96.642   12.980  105.787   11.730  117.088   8.2646  123.295   7.0929 -6.206841 10.89095     ? 
1 1 1    8   34    5 o   67.082   6.9844   33.217   5.9976  ?    28.924   9.0010   36.645   8.0433   62.092   11.220   72.071   8.3205 -9.978836 13.96889     ? 
1 1 1    8   34    6 f   93.588   7.3335   62.480   9.1108  ?    70.720   14.180   56.688   11.889   98.510   10.732   88.665   9.9972 9.844261 14.66706     ? 
1 1 1    8   34    7 o   61.804   15.236   36.259   15.461  ?    35.805   23.794   36.591   20.340   60.943   22.302   62.665   20.764 -1.721691 30.47137     ? 
1 1 1    8   34    8 o  165.046   5.1365  189.404   11.001  ?   187.341   13.886  192.880   18.028  164.651   6.2878  165.441   8.1240 -0.7898865 10.27309     ? 
1 1 1    8   34    9 o   26.366   7.6818   2.3863   4.2957  ?    1.8994   5.4984   3.1491   6.8820   24.648   10.198   28.084   11.491 -3.436098 15.36355     ? 
1 1 1    8   34   10 o  117.286   6.1134   98.067   9.6127  ?   102.045   13.672   94.179   13.518  119.745   8.5123  114.828   8.7771 4.916489 12.22689     ? 
1 1 1    8   34   11 o   68.254   6.6586   32.067   5.7594  ?    23.506   7.2665   46.532   9.4457   56.014   10.040   80.495   8.7486 -24.48098 13.31727     ? 
1 1 1    8   34   12 f  108.965   8.1320   83.555   8.3533  ?    80.861   9.0158   99.893   22.202  107.721   6.2399  110.209   15.019 -2.487953 16.26398     ? 
1 1 1    8   34   13 o   58.106   10.039   31.594   6.6864  ?    33.641   7.2883   20.714   16.803   68.569   7.9245   47.643   18.449 20.92612 20.07875     ? 
1 1 1    8   34   14 o  100.602   7.0704   79.513   8.2666  ?    85.989   9.8611   64.201   15.162  110.643   6.6447   90.562   12.482 20.08064 14.14087     ? 
1 1 1    8   34   15 o   48.288   8.4284   17.592   5.3288  ?    13.805   6.6968   24.128   8.7982   41.690   11.568   54.885   12.261 -13.19489 16.85675     ? 
1 1 1    8   34   16 o   82.402   6.3602   50.866   6.5693  ?    53.646   8.1553   45.730   11.086   87.062   6.9838   77.742   10.632 9.320213 12.72037     ? 
1 1 1    8   34   17 o   84.368   6.8548   53.266   7.7294  ?    52.525   10.482   54.150   11.443   84.083   9.2940   84.653   10.078 -0.5699692 13.70960     ? 
1 1 1    8   34   18 o   44.810   8.8227   16.047   5.3298  ?    13.733   6.6340   20.259   8.9513   41.017   11.561   48.604   13.330 -7.586990 17.64547     ? 
1 1 1    8   34   19 o   94.193   5.5547   64.250   7.0149  ?    65.814   10.100   62.794   9.7498   95.254   7.9056   93.132   7.8050 2.121857 11.10935     ? 
1 1 1    8   34   20 o   79.069   6.3228   46.854   6.6315  ?    51.893   9.1504   41.279   9.6244   84.286   8.0939   73.852   9.7160 10.43426 12.64560     ? 
1 1 1    8   34   21 o  102.566   5.5414   77.346   7.6223  ?    77.205   10.862   77.483   10.699  102.391   7.9089  102.742   7.7638 -0.3509903 11.08275     ? 
1 1 1    8   34   22 o   46.383   8.3565   18.898   5.4850  ?    25.581   7.7268   12.109   7.7876   55.874   10.700   36.893   12.839 18.98138 16.71305     ? 
1 1 1    8   35    0 o   56.573   10.974   32.933   7.6496  ?    41.731   9.5584   17.260   12.758   75.254   9.9550   37.892   19.560 -0.000000 0.000000     ? 
1 1 1    8   35    1 o  125.424   5.1238  111.374   8.6198  ?   111.294   12.185  111.454   12.196  125.380   7.2453  125.468   7.2470 -0.8882904E-01 10.24760     ? 
1 1 1    8   35    2 o   82.308   6.2559   49.665   6.7530  ?    46.583   10.477   51.855   8.8328   79.349   9.8435   85.266   7.7232 -5.916718 12.51171     ? 
1 1 1    8   35    3 o   93.731   5.5194   62.769   6.9265  ?    67.534   9.8765   58.156   9.7166   97.411   7.5591   90.051   8.0445 7.359642 11.03873     ? 
1 1 1    8   35    4 o   47.113   7.7260   17.366   4.8086  ?    19.929   6.8192   14.832   6.7817   50.977   10.327   43.250   11.494 7.727043 15.45192     ? 
1 1 1    8   35    5 o   23.944   7.0589   1.6354   3.8306  ?   -0.2698   5.5676   3.3479   5.2785   22.182   9.7363   25.706   10.223 -3.524225 14.11780     ? 
1 1 1    8   35    6 o   20.170   6.2804  -0.9582   3.3569  ?    1.1685   4.8460  -2.9204   4.6546   22.367   9.4355   17.973   8.2913 4.394215 12.56087     ? 
1 1 1    8   35    7 o   46.555   7.9441   17.038   4.9018  ?    17.353   7.0535   16.744   6.8169   46.923   11.334   46.187   11.134 0.7356148 15.88815     ? 
1 1 1    8   35    8 o   46.036   8.1534   16.851   5.0292  ?    17.793   6.9816   15.836   7.2507   47.615   11.131   44.457   11.917 3.158482 16.30674     ? 
1 1 1    8   35    9 o   34.140   8.4971   8.3694   4.9134  ?    5.5800   6.6551   11.711   7.2846   29.959   11.608   38.321   12.412 -8.362265 16.99421     ? 
1 1 1    8   35   10 o   31.577   7.9441   6.6897   4.2084  ?    4.4830   5.3938   10.123   6.7281   27.225   10.478   35.929   11.944 -8.704193 15.88824     ? 
1 1 1    8   35   11 o   42.606   9.3581   15.611   5.7435  ?    16.620   6.7015   12.820   11.147   45.666   11.059   39.546   15.100 6.120777 18.71623     ? 
1 1 1    8   35   12 o   30.421   8.6603   3.7180   4.7923  ?    1.3220   5.5033   11.235   9.7476   23.406   9.9722   37.437   14.162 -14.03074 17.32059     ? 
1 1 1    8   35   13 o   21.382   6.6085  -0.1660   3.6932  ?    2.4511   4.3521  -6.8987   6.9806   22.899   9.2226   19.864   9.4674 3.035021 13.21696     ? 
1 1 1    8   35   14 f   43.676   8.6220   16.850   5.3766  ?    19.521   6.5079   11.109   9.5424   50.134   10.028   37.219   14.028 12.91548 17.24407     ? 
1 1 1    8   35   15 o  102.841   6.4341   76.190   8.4252  ?    70.742   10.273   87.380   14.724   98.818   7.7509  106.865   10.272 -8.047127 12.86828     ? 
1 1 1    8   35   16 o   92.611   6.4561   64.072   7.9963  ?    59.163   10.830   69.956   11.857   88.771   9.0953   96.450   9.1652 -7.678955 12.91225     ? 
1 1 1    8   35   17 o   87.533   6.2289   57.089   7.0176  ?    54.965   8.7353   60.955   11.784   86.608   7.5196   88.457   9.9324 -1.848244 12.45779     ? 
1 1 1    8   35   18 o   63.124   8.0812   34.706   6.0351  ?    37.857   7.3610   28.244   10.541   71.475   7.6782   54.773   14.222 16.70243 16.16232     ? 
1 1 1    8   36    0 o   85.462   12.319   63.424   10.630  ?    58.178   20.026   65.482   12.543   76.702   22.415   94.222   10.231 0.000000 0.000000     ? 
1 1 1    8   36    1 o   44.026   7.7174   15.549   4.5399  ?    14.652   6.4446   16.433   6.3964   42.591   11.150   45.462   10.673 -2.870796 15.43478     ? 
1 1 1    8   36    2 o   82.126   6.3210   48.941   6.8871  ?    58.071   10.730   42.543   8.9813   88.405   9.0487   75.846   8.8284 12.55942 12.64203     ? 
1 1 1    8   36    3 o   22.962   6.5242  -0.2615   3.6151  ?   -6.6910   5.0494   6.4999   5.1781   16.171   7.7969   29.753   10.463 -13.58245 13.04837     ? 
1 1 1    8   36    4 o   56.125   7.2901   24.412   5.3360  ?    28.049   7.5719   20.825   7.5207   61.356   9.2008   50.895   11.310 10.46109 14.58018     ? 
1 1 1    8   36    5 o  156.463   5.0866  175.567   10.644  ?   161.661   15.089  189.340   15.017  149.843   7.5077  163.083   6.8650 -13.23987 10.17317     ? 
1 1 1    8   36    6 o  120.163   5.6693  103.338   9.0569  ?   117.965   13.988   92.781   11.884  127.152   8.2020  113.173   7.8289 13.97882 11.33864     ? 
1 1 1    8   36    7 o  105.511   6.3669   82.589   8.9852  ?    75.003   12.523   90.639   12.900  100.153   9.3220  110.868   8.6745 -10.71500 12.73372     ? 
1 1 1    8   36    8 o   51.514   8.8843   22.256   6.0800  ?    22.308   8.4174   22.200   8.7918   51.802   12.298   51.225   12.825 0.5771599 17.76869     ? 
1 1 1    8   36    9 o   29.302   8.2089   5.2034   4.6913  ?    7.0525   7.5599   4.0454   5.9826   31.681   12.345   26.922   10.823 4.759075 16.41778     ? 
1 1 1    8   36   10 o   40.194   8.9173   14.575   5.3112  ?    16.008   6.0872   10.004   10.870   44.638   10.366   35.750   14.513 8.888771 17.83460     ? 
1 1 1    8   36   11 o   60.983   9.2669   32.419   6.6329  ?    32.487   7.6977   32.222   13.071   65.587   8.7502   56.378   16.338 9.208340 18.53374     ? 
1 1 1    8   36   12 o  118.223   5.8317  101.361   9.0886  ?    82.595   11.709  129.805   14.416  104.792   8.3303  131.653   8.1635 -26.86143 11.66348     ? 
1 1 1    8   36   13 o   74.977   7.5342   41.507   7.1144  ?    34.531   8.4756   58.144   13.089   66.558   9.4940   83.397   11.701 -16.83975 15.06849     ? 
1 1 1    9    0    1 o  119.446   9.0212   99.088   14.032  270.000   94.278   19.768  103.972   19.922  116.316   13.098  122.576   12.409 0.000000 0.000000  0.86 
1 1 1    9    0    2 o  120.807   9.0042  101.283   14.186   0.0000  104.553   20.045   98.002   20.080  122.913   12.452  118.700   13.010 0.000000 0.000000  0.50 
1 1 1    9    0    3 o  127.043   7.5006  107.654   11.988   90.000  120.219   20.751  101.360   14.686  132.206   11.925  121.879   9.1005 0.000000 0.000000  0.07 
1 1 1    9    0    4 o   54.824   8.9907   21.336   5.5653  180.000   16.116   6.8250   31.695   9.6143   44.051   13.252   65.596   12.154 -0.000000 0.000000  0.44 
1 1 1    9    0    5 o  126.454   7.9193  111.856   12.257   90.000  104.228   21.101  115.741   15.057  122.453   13.239  130.454   8.6938 0.000000 0.000000  0.57 
1 1 1    9    0    6 o  903.916   14.062  5529.41  160.601   0.0000  5461.78  276.923  5563.69  197.141  898.817   23.004  909.015   16.180 -0.000000 0.000000  1.00 
1 1 1    9    0    7 o  434.628   7.5549  1270.86   43.982   90.000  1274.15   62.247  1267.58   62.153  435.191   10.678  434.065   10.690 -0.000000 0.000000  0.87 
1 1 1    9    0    8 o  410.539   7.4006  1133.98   40.690  180.000  1117.50   57.432  1150.59   57.657  407.531   10.523  413.547   10.409 -0.000000 0.000000  1.00 
1 1 1    9    0    9 f  878.967   13.726  5197.77  152.325   90.000  5168.87  186.286  5256.09  264.609  876.155   15.863  881.779   22.406 0.000000 0.000000  1.00 
1 1 1    9    0   10 o  303.074   6.7936  618.605   27.553  360.000  623.344   39.000  613.881   38.933  304.240   9.5786  301.907   9.6365 0.000000 0.000000  1.00 
1 1 1    9    0   11 o  311.336   6.8386  652.774   28.495  270.000  646.912   40.236  658.673   40.360  309.926   9.7004  312.746   9.6420 -0.000000 0.000000  0.99 
1 1 1    9    0   12 o  102.401   6.4805   72.086   8.7327  360.000   69.618   12.321   74.577   12.379  100.556   9.3190  104.247   9.0079 -0.000000 0.000000  0.48 
1 1 1    9    0   13 o  257.303   6.6088  446.196   22.740   90.000  448.242   32.193  444.159   32.125  257.896   9.3343  256.711   9.3582 0.000000 0.000000  0.66 
1 1 1    9    0   14 o   89.149   6.7185   55.215   7.7907   0.0000   58.411   10.986   51.982   11.049   91.953   9.1130   86.344   9.8745 0.000000 0.000000  0.09 
1 1 1    9    0   15 f  129.928   8.1598  118.864   12.967  270.000  124.645   16.000  107.802   22.133  135.400   8.8983  124.457   13.680 0.000000 0.000000  0.25 
1 1 1    9    0   16 o  216.110   6.4944  315.171   18.744  180.000  306.627   26.426  323.821   26.589  213.133   9.2841  219.088   9.0837 0.000000 0.000000  0.15 
1 1 1    9    0   17 o  718.443   9.7986  3470.88   94.342  270.000  3507.80  133.853  3434.43  132.991  722.248   13.828  714.639   13.886 0.000000 0.000000  1.00 
1 1 1    9    0   18 f  488.469   7.9890  1604.32   52.279  360.000  1617.32   74.043  1591.41   73.823  490.448   11.269  486.490   11.327 0.000000 0.000000  0.99 
1 1 1    9    0   19 o  302.063   9.8956  618.384   39.429  270.000  505.349   54.827  739.466   56.745  273.023   15.077  331.103   12.821 0.000000 0.000000  0.71 
1 1 1    9    0   20 o   65.766   12.302   34.723   9.7637   0.0000   20.729   13.061   52.447   14.699   46.405   20.221   85.128   14.016 -0.000000 0.000000  0.17 
1 1 1    9    0   21 o   88.700   8.5305   53.623   9.2576   90.000   48.705   11.420   63.051   15.811   83.180   10.726   94.220   13.267 0.000000 0.000000  0.58 
1 1 1    9    0   22 o  375.538   10.374  952.169   52.013  180.000  897.576   73.371  1007.32   73.746  364.600   15.062  386.477   14.270 -0.000000 0.000000  1.00 
1 1 1    9    0   23 o  529.769   10.174  1887.55   68.052   90.000  1883.47   83.340  1895.70  117.886  529.255   11.753  530.284   16.611 -0.000000 0.000000  1.00 
1 1 1    9    0   24 o  112.890   8.2059   84.119   11.647   0.0000   74.621   14.282  102.976   20.123  103.871   10.497  121.909   12.616 -0.000000 0.000000  0.97 
1 1 1    9    0   25 o  254.454   8.2158  434.757   26.483  270.000  446.164   45.481  428.905   32.575  256.684   13.292  252.224   9.6609 -0.000000 0.000000  0.51 
1 1 1    9    0   26 o   27.956   10.588   7.4761   5.4486  180.000   6.8915   7.6602   8.0748   7.7515   27.091   14.799   28.821   15.145 -0.000000 0.000000  0.20 
1 1 1    9    0   27 o   31.050   10.832   8.8070   5.8979   90.000   3.9485   8.2655   13.847   8.4183   24.000   14.375   38.101   16.208 0.000000 0.000000  0.19 
1 1 1    9    0   28 o  189.423   6.8085  243.077   17.173  360.000  254.961   24.147  230.917   24.427  194.202   9.3191  184.643   9.9286 -0.000000 0.000000  1.00 
1 1 1    9    0   29 o   33.284   10.125   8.7084   6.2984   90.000  -2.7037   9.1527   18.974   8.6806   19.592   13.024   46.975   15.507 0.000000 0.000000  0.99 
1 1 1    9    0   30 o   38.943   10.912   13.462   6.7744  180.000   22.939   9.5669   3.9314   9.5942   52.679   15.571   25.207   15.292 0.000000 0.000000  0.07 
1 1 1    9    0   31 o  327.335   7.1740  721.959   31.428  270.000  723.580   44.258  720.310   44.636  327.715   10.090  326.955   10.201 -0.000000 0.000000  1.00 
1 1 1    9    0   32 o  824.579   10.835  4587.44  119.738  180.000  4532.36  168.356  4643.83  170.330  819.564   15.327  829.595   15.319 -0.000000 0.000000  1.00 
1 1 1    9    0   33 o  105.129   9.9897   77.834   12.303  ?    76.985   14.895   79.657   21.827  105.375   10.798  104.883   16.810 -0.000000 0.000000     ? 
1 1 1    9    0   34 o  193.150   9.5645  252.715   24.640  ?   252.715   24.640   0.0000   0.0000  193.150   9.5645  193.150   9.5645 -0.000000 0.000000     ? 
1 1 1    9    0   35 o   52.697   15.225   25.385   11.038  ?    35.341   16.769   17.774   14.662   63.247   21.914   42.146   21.143 -0.000000 0.000000     ? 
1 1 1    9    0   36 o  165.787   10.093  189.304   21.964  ?   213.030   31.950  168.046   30.242  176.001   13.726  155.574   14.801 -0.000000 0.000000     ? 
1 1 1    9    0   37 o   70.221   12.227   38.924   9.5887  ?    38.589   16.050   39.111   11.957   67.900   20.243   72.542   13.719 0.000000 0.000000     ? 
1 1 1    9    0   38 o   67.933   12.559   36.688   9.7143  ?    35.400   12.479   38.669   15.475   67.381   15.899   68.486   19.446 0.000000 0.000000     ? 
1 1 1    9    0   39 o  159.411   8.2792  171.006   16.802  ?   162.205   20.821  187.435   28.449  154.029   10.180  164.793   13.059 0.000000 0.000000     ? 
1 1 1    9    0   40 o  191.544   6.9759  249.724   17.812  ?   253.151   25.418  246.417   24.968  192.839   9.8864  190.249   9.8445 0.000000 0.000000     ? 
1 1 1    9    0   41 o  101.012   8.0114   71.797   10.485  ?    74.033   14.539   69.374   15.136  102.917   10.805   99.106   11.832 -0.000000 0.000000     ? 
1 1 1    9    0   42 o   45.824   12.065   19.877   7.4176  ?    13.655   10.973   25.113   10.066   36.581   18.303   55.068   15.724 0.000000 0.000000     ? 
1 1 1    9    0   43 f  124.721   7.6488  107.904   12.560  ?   104.810   17.267  111.380   18.302  122.846   10.664  126.596   10.968 -0.000000 0.000000     ? 
1 1 1    9    0   44 o  156.908   7.2919  170.157   15.118  ?   154.087   21.578  185.650   21.187  149.270   10.911  164.546   9.6765 0.000000 0.000000     ? 
1 1 1    9    0   45 o  178.311   7.1510  218.644   16.956  ?   218.609   23.422  218.681   24.580  178.407   9.8567  178.216   10.363 -0.000000 0.000000     ? 
1 1 1    9    0   46 o   17.695   8.6712  -5.3418   6.1699  ?  -13.1716   13.101  -3.1104   6.9940   19.139   13.425   16.252   10.978 0.000000 0.000000     ? 
1 1 1    9    0   47 o   93.496   8.5946   62.931   10.256  ?    60.151   13.988   66.163   15.082   91.254   12.005   95.739   12.302 -0.000000 0.000000     ? 
1 1 1    9    0   48 o   69.185   14.250   44.705   11.496  ?    33.782   19.431   50.588   14.260   56.460   24.664   81.909   14.280 -0.000000 0.000000     ? 
1 1 1    9    0   49 o  116.678   11.153  105.894   14.400  ?    89.856   25.268  113.609   17.525  106.326   19.709  127.030   10.448 0.000000 0.000000     ? 
1 1 1    9    0   50 o   49.223   12.193   23.529   8.2292  ?    13.825   11.951   32.279   11.348   35.611   18.780   62.834   15.556 0.000000 0.000000     ? 
1 1 1    9    0   51 o   14.699   7.3552 -11.4218   6.2358  ?  -28.5642   11.489  -4.2624   7.4246   13.452   9.8579   15.946   10.919 -0.000000 0.000000     ? 
1 1 1    9    0   52 o   11.288   5.8025 -14.3599   4.9118  ?  -13.4359   7.1223 -15.1979   6.7827   11.758   8.5111   10.819   7.8891 -0.000000 0.000000     ? 
1 1 1    9    0   53 o   19.499   9.1832  -1.5528   6.4921  ?   -2.1193   9.3424  -1.0238   9.0282   19.329   12.945   19.670   13.028 0.000000 0.000000     ? 
1 1 1    9    0   54 o   78.805   10.473   49.940   9.8256  ?    47.556   14.505   51.961   13.357   75.675   16.283   81.935   13.176 0.000000 0.000000     ? 
1 1 1    9    0   55 o   32.185   11.822   9.8101   7.6783  ?    20.891   11.434   0.7093   10.362   42.800   18.924   21.569   14.176 0.000000 0.000000     ? 
1 1 1    9    0   56 o   24.249   10.817   4.6278   7.4935  ?    2.4487   10.347   7.0314   10.867   22.366   14.506   26.133   16.050 -0.000000 0.000000     ? 
1 1 1    9    1    0 o  598.361   8.7371  2407.83   70.055   90.000  2411.30   99.045  2404.35   99.100  598.795   12.344  597.927   12.369 0.000000 0.000000  1.00 
1 1 1    9    1    1 o  378.128   5.0516  959.814   25.617   31.100  935.779   36.074  984.263   36.383  373.350   7.2036  382.906   7.0841 -9.556183 10.10325  0.95 
1 1 1    9    1    2 o  392.370   5.5144  1032.29   28.730  156.400  1023.54   37.954  1044.03   43.967  390.459   7.2469  394.282   8.3137 -3.822601 11.02887  0.93 
1 1 1    9    1    3 o  615.984   6.7838  2551.91   55.476  145.400  2566.66   73.510  2532.40   84.556  618.138   8.8661  613.829   10.270 4.309326 13.56767  0.98 
1 1 1    9    1    4 o  233.066   4.9765  369.269   15.304   71.600  395.943   20.370  334.705   23.188  242.877   6.2530  223.256   7.7436 19.62071 9.953020  0.92 
1 1 1    9    1    5 o  439.291   6.1696  1296.36   36.346  327.600  1262.88   51.193  1330.39   51.612  433.565   8.8030  445.017   8.6467 -11.45166 12.33929  0.94 
1 1 1    9    1    6 f  449.908   5.8258  1359.81   34.799  206.300  1360.69   46.054  1358.63   53.125  450.129   7.6280  449.687   8.8077 0.4423828 11.65167  0.93 
1 1 1    9    1    7 o  242.255   4.9520  394.858   15.917  193.000  399.768   21.092  388.362   24.259  244.030   6.4438  240.481   7.5210 3.549454 9.903973  0.94 
1 1 1    9    1    8 o  411.778   6.3638  1133.71   33.192  315.600  1122.40   40.624  1156.42   57.570  408.832   7.4083  414.725   10.349 -5.893097 12.72751  0.95 
1 1 1    9    1    9 o  383.136   5.0991  985.709   26.204  107.800  983.796   37.049  987.624   37.068  382.764   7.2164  383.509   7.2061 -0.7445984 10.19819  0.74 
1 1 1    9    1   10 o  589.882   6.6428  2342.16   52.022  239.400  2361.60   68.983  2316.51   79.214  592.826   8.6754  586.939   10.062 5.886841 13.28551  0.96 
1 1 1    9    1   11 o  433.267   6.8814  1264.34   39.187  289.200  1251.60   61.769  1272.92   50.696  431.322   10.677  435.211   8.6846 -3.889923 13.76290  0.99 
1 1 1    9    1   12 o  439.924   5.7948  1300.58   33.843  224.700  1303.03   44.796  1297.32   51.657  440.462   7.5824  439.387   8.7651 1.075653 11.58965  0.99 
1 1 1    9    1   13 f  418.926   5.6990  1180.13   31.694   66.900  1188.79   42.010  1168.68   48.289  420.758   7.4438  417.094   8.6316 3.663971 11.39796  0.87 
1 1 1    9    1   14 o  231.999   5.5951  361.845   16.447  307.900  362.591   20.196  360.376   28.342  232.409   6.4787  231.589   9.1239 0.8200684 11.19018  0.93 
1 1 1    9    1   15 o  500.060   6.1371  1682.31   40.747   76.100  1662.26   62.007  1697.55   54.058  497.372   9.2947  502.749   8.0165 -5.376801 12.27421  0.95 
1 1 1    9    1   16 o  254.450   4.6660  434.617   15.919  159.100  420.360   22.459  449.012   22.568  250.253   6.6910  258.647   6.5052 -8.393890 9.332038  0.93 
1 1 1    9    1   17 o  232.315   4.6213  362.204   14.400  276.600  362.443   20.385  361.966   20.344  232.391   6.5399  232.238   6.5310 0.1527557 9.242506  0.92 
1 1 1    9    1   18 o  323.919   4.9207  704.196   21.379  200.300  699.557   30.202  708.855   30.266  322.849   6.9746  324.989   6.9432 -2.139740 9.841356  0.80 
1 1 1    9    1   19 o  965.340   9.1846  6261.65  117.683  248.100  6235.12  155.448  6297.28  180.122  963.127   12.033  967.554   13.879 -4.427246 18.36923  0.99 
1 1 1    9    1   20 o  294.975   5.2089  584.290   20.388  291.600  582.197   31.173  585.854   26.951  294.494   7.8918  295.455   6.8007 -0.9603882 10.41782  0.90 
1 1 1    9    1   21 o  328.643   5.7101  725.089   25.169  317.300  718.606   35.643  731.537   35.547  327.176   8.1220  330.110   8.0283 -2.934265 11.42018  0.95 
1 1 1    9    1   22 o  299.317   6.0461  612.045   22.783  337.700  633.604   28.046  570.218   39.065  307.263   6.8051  291.371   9.9957 15.89188 12.09228  0.91 
1 1 1    9    1   23 o  345.163   5.4331  802.186   24.889   4.7000  782.452   37.802  817.286   33.067  341.378   8.2558  348.947   7.0650 -7.569000 10.86611  0.94 
1 1 1    9    1   24 o  104.973   6.0872   73.834   8.4215  125.100   74.897   13.244   73.113   10.912  105.592   9.3509  104.353   7.7959 1.239281 12.17438  0.69 
1 1 1    9    1   25 o  407.686   5.7146  1114.64   30.945   44.300  1105.88   40.928  1126.35   47.284  405.851   7.5184  409.520   8.6083 -3.669464 11.42928  0.97 
1 1 1    9    1   26 o  219.587   6.0813  325.394   17.537  199.500  316.129   27.575  331.687   22.724  216.915   9.4777  222.260   7.6225 -5.344955 12.16264  0.86 
1 1 1    9    1   27 o  479.940   6.9056  1552.22   41.967  296.100  1535.94   72.287  1560.49   51.542  477.861   11.278  482.020   7.9721 -4.158630 13.81117  0.96 
1 1 1    9    1   28 o  223.128   5.7272  331.438   16.287  291.200  344.116   28.008  324.960   20.020  226.265   9.2287  219.990   6.7847 6.274475 11.45435  0.83 
1 1 1    9    1   29 o  529.107   6.3911  1886.65   44.871  260.700  1846.45   68.270  1917.22   59.537  524.041   9.7127  534.173   8.3096 -10.13171 12.78225  0.97 
1 1 1    9    1   30 o  493.364   6.1821  1635.62   40.514  207.200  1629.41   53.647  1643.87   61.807  492.362   8.1234  494.366   9.3211 -2.004669 12.36412  0.97 
1 1 1    9    1   31 o  181.654   4.8453  221.783   11.789   89.800  236.600   16.745  207.222   16.600  187.682   6.6520  175.627   7.0469 12.05452 9.690577  0.77 
1 1 1    9    1   32 o  130.701   4.9931  114.841   8.7509  239.500  113.263   12.465  116.375   12.288  129.811   7.1591  131.590   6.9621 -1.779388 9.986150  0.41 
1 1 1    9    1   33 f  109.440   5.5869   80.240   8.1402  ?    78.025   10.805   83.147   12.379  107.718   7.4785  111.162   8.3021 -3.444511 11.17378     ? 
1 1 1    9    1   34 o   87.598   6.1074   52.263   7.0414  ?    48.422   10.837   55.069   9.2631   84.739   9.5348   90.457   7.6346 -5.717796 12.21472     ? 
1 1 1    9    1   35 o   30.117   7.8527   2.4956   4.5208  ?    9.6582   7.1331  -2.3128   5.8444   38.231   12.272   22.004   9.8010 16.22677 15.70544     ? 
1 1 1    9    1   36 o   54.400   8.8033   20.836   5.9885  ?    20.949   7.2887   20.600   10.505   54.782   10.297   54.018   14.281 0.7640991 17.60668     ? 
1 1 1    9    1   37 o  313.757   5.4379  665.969   22.640  ?   649.690   34.405  678.402   30.068  310.227   8.2684  317.288   7.0652 -7.061340 10.87583     ? 
1 1 1    9    1   38 o  114.175   5.5273   87.145   8.4134  ?    96.106   12.789   80.308   11.171  119.280   7.9934  109.071   7.6362 10.20959 11.05466     ? 
1 1 1    9    1   39 o  235.040   5.2881  373.871   16.497  ?   378.591   21.890  367.666   25.099  236.886   6.8894  233.195   8.0244 3.690948 10.57615     ? 
1 1 1    9    1   40 o  130.327   5.4057  114.405   9.3954  ?   110.465   12.542  119.443   14.183  127.829   7.3151  132.825   7.9607 -4.996223 10.81131     ? 
1 1 1    9    1   41 o  269.549   5.3641  493.290   19.205  ?   501.018   25.561  483.271   29.102  272.176   7.0016  266.922   8.1285 5.253296 10.72823     ? 
1 1 1    9    1   42 o  181.756   5.2917  224.333   12.789  ?   225.728   17.041  222.534   19.353  182.545   6.9597  180.967   7.9730 1.577744 10.58335     ? 
1 1 1    9    1   43 o  121.128   5.2553   99.679   8.5343  ?    95.509   11.967  103.995   12.175  118.531   7.5269  123.726   7.3362 -5.195541 10.51066     ? 
1 1 1    9    1   44 o  120.028   5.2794   98.088   8.4914  ?   102.989   12.014   93.195   12.004  123.069   7.2779  116.986   7.6499 6.082329 10.55880     ? 
1 1 1    9    1   45 o  173.936   5.0014  206.062   11.666  ?   212.011   16.576  200.224   16.420  176.449   7.0038  171.423   7.1416 5.026703 10.00275     ? 
1 1 1    9    1   46 o   25.133   7.5048  -1.7520   4.7828  ?    4.6541   6.7257  -8.3060   6.8028   30.539   11.713   19.726   9.3863 10.81294 15.00968     ? 
1 1 1    9    1   47 o   47.360   8.3124   16.494   5.2660  ?    15.062   7.4840   17.898   7.4111   45.262   12.096   49.458   11.405 -4.196163 16.62476     ? 
1 1 1    9    1   48 o   67.314   9.3919   34.019   8.1416  ?    37.280   10.661   29.456   12.611   72.636   10.943   61.992   15.267 10.64414 18.78382     ? 
1 1 1    9    1   49 f  101.602   6.4782   72.754   8.7651  ?    82.641   12.429   62.972   12.363  108.806   8.5163   94.398   9.7642 14.40771 12.95638     ? 
1 1 1    9    1   50 o   84.739   6.4505   50.088   7.2938  ?    54.535   11.020   46.621   9.7302   87.964   9.3399   81.513   8.8996 6.450714 12.90105     ? 
1 1 1    9    1   51 o   39.810   7.4749   8.7488   5.2706  ?   -3.5875   7.0974   23.916   7.8699   22.814   10.418   56.806   10.722 -33.99146 14.94973     ? 
1 1 1    9    1   52 o   41.236   7.9841   11.994   5.3104  ?    22.141   7.6053   2.3403   7.4182   54.371   10.809   28.101   11.754 26.27033 15.96829     ? 
1 1 1    9    1   53 o   56.554   7.8903   24.332   5.8553  ?    20.688   8.3060   27.932   8.2555   51.291   12.243   61.818   9.9565 -10.52748 15.78059     ? 
1 1 1    9    1   54 o   39.473   8.8645   12.463   5.3211  ?    14.287   7.4548   10.569   7.5974   42.073   12.381   36.873   12.690 5.200020 17.72901     ? 
1 1 1    9    1   55 o   43.633   8.8824   15.935   5.7896  ?    21.997   8.2047   9.9219   8.1710   51.755   12.045   35.511   13.058 16.24346 17.76472     ? 
1 1 1    9    1   56 o   30.660   8.5194   6.1073   5.3271  ?    2.2177   7.5246   10.016   7.5428   26.551   11.490   34.768   12.582 -8.217871 17.03885     ? 
1 1 1    9    2    0 o  630.390   11.082  2687.22   88.200  270.000  2708.67  108.265  2644.88  152.087  634.617   12.731  626.163   18.143 -0.000000 0.000000  1.00 
1 1 1    9    2    1 o  554.520   6.8466  2066.12   50.922  192.100  2048.49   71.872  2083.89   72.158  552.142   9.7047  556.898   9.6602 -4.755676 13.69311  0.96 
1 1 1    9    2    2 o  536.923   6.2943  1935.52   44.863   30.400  1929.16   59.296  1944.04   68.609  535.955   8.2485  537.892   9.5096 -1.937256 12.58850  0.98 
1 1 1    9    2    3 o  192.557   5.4640  251.243   13.282  306.500  255.836   16.318  242.226   22.864  195.232   6.2315  189.883   8.9771 5.349701 10.92795  0.71 
1 1 1    9    2    4 o  155.884   7.2123  170.712   11.870   14.700  175.650   13.307  151.470   26.268  161.769   6.1326  150.000   13.056 11.76920 14.42455  0.55 
1 1 1    9    2    5 o  619.859   10.924  2589.54   85.612   32.300  2586.62  104.832  2595.38  148.344  619.903   12.608  619.815   17.844 0.8764648E-01 21.84852  0.97 
1 1 1    9    2    6 o  233.891   5.5745  367.414   16.487  317.600  367.414   20.192  367.412   28.556  233.948   6.4349  233.833   9.1046 0.1146851 11.14907  0.64 
1 1 1    9    2    7 o   58.401   4.6460   22.898   3.6392  228.600   23.087   5.1431   22.708   5.1501   58.643   6.5386   58.159   6.6020 0.4837418 9.291938  0.80 
1 1 1    9    2    8 o  428.236   6.1213  1231.97   35.156   75.800  1204.45   49.494  1259.99   49.944  423.404   8.7152  433.067   8.5982 -9.662354 12.24268  0.99 
1 1 1    9    2    9 o  183.595   5.1354  226.351   12.646  322.700  226.923   17.913  225.784   17.855  183.826   7.2652  183.364   7.2598 0.4616852 10.27074  0.90 
1 1 1    9    2   10 o  626.156   7.7518  2625.76   61.401  293.300  2601.63   75.068  2674.54  106.727  622.160   8.9956  630.152   12.627 -7.991516 15.50367  0.99 
1 1 1    9    2   11 o  212.520   4.5227  303.236   12.892   20.700  301.896   18.223  304.578   18.241  212.049   6.4070  212.990   6.3850 -0.9409485 9.045332  0.86 
1 1 1    9    2   12 o  356.011   5.3961  852.188   25.502  242.000  858.065   33.795  844.416   38.866  357.476   7.0482  354.547   8.1728 2.929260 10.79224  0.96 
1 1 1    9    2   13 o  393.392   5.1585  1039.12   27.219   4.2000  1036.21   38.471  1042.03   38.517  392.842   7.3011  393.943   7.2894 -1.101685 10.31708  0.96 
1 1 1    9    2   14 o  155.398   4.4553  162.106   9.2857   37.200  159.823   13.126  164.394   13.138  154.301   6.3420  156.495   6.2591 -2.193130 8.910538  0.98 
1 1 1    9    2   15 o  770.451   7.2320  3989.92   74.734  330.800  4023.99  105.963  3956.20  105.418  773.726   10.210  767.175   10.245 6.550842 14.46391  0.99 
1 1 1    9    2   16 o  339.577   4.9501  774.028   22.545   62.300  763.927   31.822  784.208   31.946  337.352   7.0328  341.803   6.9680 -4.451599 9.900168  0.94 
1 1 1    9    2   17 f   30.856   6.0839   6.3782   2.7910  116.400   3.0686   3.9437   9.6990   3.9503   24.424   9.0550   37.287   8.1279 -12.86284 12.16781  0.47 
1 1 1    9    2   18 o  641.515   6.9761  2761.56   59.408   63.400  2746.11   78.473  2782.29   90.928  639.484   9.1489  643.546   10.534 -4.061890 13.95229  0.96 
1 1 1    9    2   19 o  131.132   5.2578  115.431   9.2415  157.300  109.930   13.002  121.048   13.138  127.972   7.5747  134.292   7.2939 -6.319984 10.51554  0.78 
1 1 1    9    2   20 f  475.593   6.8454  1515.76   41.175   46.400  1529.25   71.446  1509.06   50.383  477.059   11.166  474.126   7.9226 2.932556 13.69080  0.96 
1 1 1    9    2   21 o  691.868   8.7429  3210.39   79.434  153.000  3253.12  126.274  3182.41  102.184  695.511   13.536  688.224   11.070 7.286499 17.48585  0.98 
1 1 1    9    2   22 o  538.774   6.8325  1949.51   49.374   27.600  1967.07   69.883  1932.01   69.768  541.199   9.6270  536.350   9.6981 4.849548 13.66499  0.97 
1 1 1    9    2   23 o  198.134   5.3640  263.486   14.250  240.700  254.160   20.013  273.076   20.296  194.577   7.6684  201.692   7.5023 -7.115036 10.72796  0.92 
1 1 1    9    2   24 o  510.971   6.2455  1757.31   42.362   32.000  1726.79   64.429  1780.56   56.224  506.998   9.4744  514.944   8.1402 -7.946045 12.49109  0.97 
1 1 1    9    2   25 o  424.828   6.1903  1212.18   35.273   8.3000  1216.32   49.970  1208.07   49.799  425.551   8.7545  424.105   8.7543 1.446106 12.38060  0.90 
1 1 1    9    2   26 o  372.990   5.6133  939.455   27.767   37.800  972.862   36.994  896.356   42.020  380.667   7.2455  365.314   8.5755 15.35281 11.22662  0.78 
1 1 1    9    2   27 o  338.089   5.4166  764.108   24.340  359.200  742.543   32.121  793.192   37.303  332.540   7.2014  343.638   8.0931 -11.09814 10.83321  0.94 
1 1 1    9    2   28 o  364.084   5.1438  890.232   25.120  166.100  888.665   35.539  891.796   35.510  363.764   7.2838  364.405   7.2652 -0.6415710 10.28768  0.95 
1 1 1    9    2   29 o  250.453   4.8300  421.275   16.222  244.800  411.920   22.941  430.631   22.943  247.668   6.9059  253.238   6.7546 -5.569870 9.659972  0.93 
1 1 1    9    2   30 o  365.282   5.1734  896.396   25.340  292.600  868.841   35.647  924.546   36.030  359.601   7.3906  370.963   7.2411 -11.36230 10.34670  0.92 
1 1 1    9    2   31 o  217.536   4.7997  317.889   14.005  168.900  316.445   19.786  319.337   19.825  217.041   6.7966  218.032   6.7791 -0.9904633 9.599495  0.90 
1 1 1    9    2   32 o  479.114   6.1487  1551.28   39.112   88.300  1595.65   52.174  1494.35   59.096  487.094   7.9858  471.134   9.3517 15.95966 12.29745  0.96 
1 1 1    9    2   33 o  274.177   5.6596  505.816   20.810  ?   515.459   29.378  496.105   29.480  276.810   7.9126  271.544   8.0941 5.265900 11.31916     ? 
1 1 1    9    2   34 o  189.577   5.8689  240.220   14.120  ?   247.673   24.452  236.491   17.296  191.642   9.5124  187.513   6.8769 4.128891 11.73787     ? 
1 1 1    9    2   35 o  209.324   6.2491  296.075   17.112  ?   292.497   27.321  298.385   21.951  208.154   9.7857  210.493   7.7747 -2.339386 12.49826     ? 
1 1 1    9    2   36 o  141.328   6.0440  133.953   10.840  ?   132.285   13.289  137.273   18.742  140.155   7.0690  142.501   9.8055 -2.346283 12.08794     ? 
1 1 1    9    2   37 o  373.564   5.6740  944.713   28.128  ?   920.389   42.714  963.339   37.377  369.123   8.6274  378.004   7.3720 -8.881256 11.34801     ? 
1 1 1    9    2   38 o   75.483   6.4339   38.836   6.4112  ?    36.979   9.8525   40.201   8.4433   73.837   9.9482   77.128   8.1616 -3.291359 12.86777     ? 
1 1 1    9    2   39 o   77.289   6.1122   40.665   6.2439  ?    49.464   8.9492   32.319   8.7158   85.549   7.7991   69.030   9.4134 16.51928 12.22449     ? 
1 1 1    9    2   40 o   74.081   6.4885   37.678   6.3752  ?    41.600   8.7224   33.180   9.3411   78.350   8.2999   69.812   9.9756 8.537842 12.97697     ? 
1 1 1    9    2   41 o   66.874   6.7140   31.438   5.7260  ?    24.277   8.2147   38.205   7.9856   58.685   10.835   75.064   7.9315 -16.37849 13.42804     ? 
1 1 1    9    2   42 o  229.372   4.9252  356.464   15.151  ?   350.077   21.435  362.841   21.418  227.297   7.0309  231.447   6.8991 -4.150604 9.850451     ? 
1 1 1    9    2   43 o   69.729   6.4973   33.446   6.0344  ?    29.139   8.5677   37.686   8.5004   65.155   9.8038   74.304   8.5291 -9.149620 12.99461     ? 
1 1 1    9    2   44 f   50.214   7.7183   17.970   5.2133  ?    24.391   7.4318   11.750   7.3151   59.629   9.2921   40.799   12.327 18.83018 15.43657     ? 
1 1 1    9    2   45 o   67.572   6.6313   31.538   5.9880  ?    34.544   8.4621   28.524   8.4747   70.895   8.8989   64.250   9.8339 6.644905 13.26263     ? 
1 1 1    9    2   46 o   97.433   7.1616   66.695   9.1558  ?    71.688   12.077   59.949   14.039  102.153   8.8145   92.713   11.290 9.440178 14.32321     ? 
1 1 1    9    2   47 o   62.770   7.9785   28.953   6.4009  ?    32.823   8.5221   23.943   9.6956   68.756   9.2408   56.784   13.009 11.97247 15.95708     ? 
1 1 1    9    2   48 f   72.747   9.1324   39.182   8.4698  ?    41.281   11.000   36.126   13.273   76.496   10.721   68.998   14.787 7.497452 18.26475     ? 
1 1 1    9    2   49 o   46.943   8.1768   16.562   5.3200  ?    10.180   7.5050   23.008   7.5425   37.772   12.617   56.113   10.404 -18.34114 16.35351     ? 
1 1 1    9    2   50 o   45.894   9.2195   16.645   6.1381  ?    10.585   10.040   20.262   7.7567   39.629   14.489   52.160   11.405 -12.53052 18.43894     ? 
1 1 1    9    2   51 f   46.070   8.8111   15.989   5.5624  ?    13.509   7.3730   19.265   8.4743   42.134   12.288   50.006   12.631 -7.871651 17.62216     ? 
1 1 1    9    2   52 o  ?   ?  -20.4514   3.1592  ?  -17.9935   4.0933 -24.0722   4.9682  ?   ?   ?   ?       ?      ?     ? 
1 1 1    9    2   53 o   26.984   7.8364   2.9064   4.5483  ?    2.4388   6.3652   3.3943   6.5016   26.377   10.948   27.592   11.215 -1.214394 15.67276     ? 
1 1 1    9    2   54 o   54.350   8.1340   23.282   5.8936  ?    30.691   8.4065   16.120   8.2650   64.412   9.7302   44.289   13.037 20.12333 16.26802     ? 
1 1 1    9    2   55 f   31.354   8.0776   4.3434   5.3101  ?   -5.1398   7.4529   14.121   7.5677   21.644   10.153   41.065   12.566 -19.42074 16.15512     ? 
1 1 1    9    2   56 o   19.945   6.6724  -5.4816   4.7539  ?   -3.6288   6.6457  -7.4232   6.8032   20.886   9.7284   19.004   9.1345 1.881870 13.34472     ? 
1 1 1    9    3    0 o   47.914   9.9703   20.991   5.6171   90.000   24.445   6.8582   13.953   9.7900   58.125   9.5787   37.703   17.489 -0.000000 0.000000  0.53 
1 1 1    9    3    1 o  273.916   5.0207  503.137   18.258  297.200  507.974   27.948  499.536   24.115  275.043   7.5758  272.790   6.5908 2.252350 10.04147  0.94 
1 1 1    9    3    2 o  326.352   5.5858  715.285   24.450  328.000  710.800   34.600  719.758   34.555  325.328   7.9293  327.375   7.8695 -2.047150 11.17151  0.78 
1 1 1    9    3    3 o  116.298   4.8126   92.672   7.3205  183.700   80.718   11.241  101.476   9.6465  109.635   7.6441  122.960   5.8490 -13.32552 9.625140  0.60 
1 1 1    9    3    4 o  316.928   5.2564  680.252   22.032  315.400  636.062   33.471  714.037   29.266  307.730   8.1090  326.127   6.6904 -18.39685 10.51277  0.90 
1 1 1    9    3    5 f  367.826   8.1417  902.371   34.820  222.400  925.941   69.945  894.605   40.149  370.709   14.067  364.942   8.2020 5.766846 16.28341  0.95 
1 1 1    9    3    6 o  455.885   6.9729  1388.52   41.804   67.200  1439.42   66.514  1355.28   53.745  462.654   10.718  449.116   8.9218 13.53735 13.94573  0.94 
1 1 1    9    3    7 o  319.221   5.5883  684.419   23.924   67.400  699.732   33.928  669.274   33.741  322.777   7.8366  315.666   7.9690 7.110748 11.17658  0.90 
1 1 1    9    3    8 o  381.466   5.4927  976.321   27.817   53.300  984.452   42.568  970.262   36.748  382.812   8.2904  380.121   7.2075 2.691101 10.98537  0.95 
1 1 1    9    3    9 o  506.305   5.6884  1722.08   38.630   20.900  1707.18   54.549  1737.08   54.713  504.105   8.0675  508.506   8.0217 -4.400574 11.37684  0.97 
1 1 1    9    3   10 o  308.557   5.5454  639.599   22.950   38.400  642.909   32.456  636.288   32.458  309.357   7.8218  307.757   7.8629 1.599915 11.09081  0.94 
1 1 1    9    3   11 o  489.572   6.0594  1609.36   39.392  141.100  1602.36   52.097  1618.70   60.192  488.396   7.9527  490.747   9.1444 -2.351135 12.11883  0.94 
1 1 1    9    3   12 o  528.446   6.7389  1876.18   47.753  135.800  1936.65   68.131  1817.80   66.952  536.821   9.4622  520.072   9.5978 16.74872 13.47779  0.99 
1 1 1    9    3   13 o  177.245   4.8181  210.031   11.350  341.500  217.244   17.384  204.671   14.986  179.876   7.2053  174.615   6.3984 5.261139 9.636162  0.94 
1 1 1    9    3   14 o   96.352   4.8612   62.042   6.2189  109.900   64.292   9.5697   60.397   8.1822   97.851   7.2914   94.854   6.4312 2.996902 9.722369  0.49 
1 1 1    9    3   15 o  144.010   4.8318  139.777   9.2365  324.600  143.410   12.303  135.086   13.982  146.173   6.2751  141.846   7.3492 4.326797 9.663675  0.87 
1 1 1    9    3   16 o  882.438   7.9609  5232.63   94.213  242.200  5115.93  132.199  5353.07  134.299  872.435   11.297  892.440   11.219 -20.00482 15.92173  0.99 
1 1 1    9    3   17 o  557.575   6.4583  2081.40   47.799  254.700  2045.05   62.958  2130.87   73.443  551.893   8.5049  563.256   9.7212 -11.36285 12.91652  0.97 
1 1 1    9    3   18 o  422.059   5.7343  1190.99   32.139  334.800  1162.69   42.326  1229.52   49.389  416.190   7.5822  427.929   8.6047 -11.73837 11.46865  0.88 
1 1 1    9    3   19 f   85.557   5.3629   49.122   6.1533  210.000   49.920   8.8019   48.359   8.6056   86.237   7.6096   84.878   7.5589 1.358521 10.72581  0.90 
1 1 1    9    3   20 o  153.735   5.9229  159.471   11.890  311.800  155.125   19.006  162.265   15.240  151.986   9.3231  155.484   7.3077 -3.498138 11.84579  0.83 
1 1 1    9    3   21 f  628.957   6.9066  2645.10   57.621   20.800  2733.36   88.956  2581.29   75.632  637.898   10.397  620.017   9.0944 17.88116 13.81314  0.97 
1 1 1    9    3   22 o  718.625   7.4964  3474.91   71.535   91.400  3429.71  108.777  3509.35   94.957  714.409   11.352  722.841   9.7940 -8.431824 14.99290  0.97 
1 1 1    9    3   23 f  203.137   5.0554  277.014   13.619   55.600  277.162   17.968  276.815   20.880  203.215   6.5919  203.060   7.6663 0.1543579 10.11070  0.76 
1 1 1    9    3   24 o  335.602   4.9991  756.066   22.502  243.500  748.490   31.789  763.674   31.858  333.915   7.0977  337.288   7.0418 -3.372498 9.998233  0.95 
1 1 1    9    3   25 o   40.823   6.9517   11.862   4.2800  289.400   2.9743   6.4542   18.838   5.7181   28.680   11.337   52.965   8.0488 -24.28500 13.90336  0.75 
1 1 1    9    3   26 o  279.133   4.8722  523.054   18.242  274.500  524.355   25.836  521.760   25.759  279.479   6.8922  278.787   6.8885 0.6923218 9.744451  0.95 
1 1 1    9    3   27 o  347.836   5.5006  811.184   25.414   86.800  802.382   33.589  822.968   38.866  345.668   7.2447  350.004   8.2789 -4.336182 11.00116  0.92 
1 1 1    9    3   28 o  216.111   4.7601  313.591   13.796   49.700  306.868   19.466  320.376   19.556  213.781   6.7886  218.440   6.6746 -4.658661 9.520251  0.93 
1 1 1    9    3   29 o  355.146   5.1190  847.174   24.384  302.000  855.794   34.561  838.630   34.407  356.946   7.2188  353.346   7.2598 3.600739 10.23796  0.89 
1 1 1    9    3   30 o  292.123   4.9314  573.237   19.322  129.600  577.162   27.364  569.335   27.287  293.121   6.9600  291.125   6.9881 1.996185 9.862793  0.89 
1 1 1    9    3   31 o  328.914   5.0565  726.854   22.298  275.600  696.987   31.330  757.512   31.742  322.058   7.2526  335.769   7.0480 -13.71100 10.11309  0.96 
1 1 1    9    3   32 o  429.407   5.4458  1239.84   31.365  250.100  1254.15   44.455  1225.66   44.259  431.877   7.6742  426.936   7.7288 4.941467 10.89161  0.95 
1 1 1    9    3   33 o  425.130   5.8716  1214.88   33.144  ?   1205.86   43.792  1226.98   50.709  423.388   7.7114  426.872   8.8566 -3.483551 11.74324     ? 
1 1 1    9    3   34 o   35.837   8.8519   7.6184   5.3492  ?    4.6527   7.9663   10.054   7.2188   32.803   12.703   38.871   12.332 -6.068108 17.70383     ? 
1 1 1    9    3   35 o  343.408   5.9227  795.077   27.270  ?   773.453   38.697  816.411   38.436  338.739   8.5169  348.076   8.2327 -9.337677 11.84545     ? 
1 1 1    9    3   36 o  213.233   5.2312  305.833   14.813  ?   302.535   19.568  310.260   22.671  211.957   6.8830  214.509   7.8795 -2.552277 10.46240     ? 
1 1 1    9    3   37 o  215.508   5.2247  314.136   14.932  ?   306.345   22.741  320.042   19.799  213.059   7.9577  217.957   6.7724 -4.898376 10.44939     ? 
1 1 1    9    3   38 o   97.671   5.7672   64.336   7.4781  ?    65.473   11.466   63.493   9.8649   98.369   8.6902   96.973   7.5843 1.396576 11.53434     ? 
1 1 1    9    3   39 o   24.332   7.0482   0.5129   3.9032  ?   -3.5632   5.7557   3.9833   5.3109   20.712   9.4284   27.951   10.479 -7.239689 14.09633     ? 
1 1 1    9    3   40 o   88.322   6.3712   52.916   7.5037  ?    60.958   10.850   45.544   10.389   94.803   8.5327   81.840   9.4638 12.96371 12.74249     ? 
1 1 1    9    3   41 o   48.827   8.1217   16.641   5.1960  ?    19.981   8.0275   14.233   6.8166   52.954   11.621   44.700   11.349 8.254242 16.24332     ? 
1 1 1    9    3   42 o  160.727   5.7642  175.659   12.425  ?   172.956   17.408  178.465   17.740  159.470   8.1384  161.983   8.1651 -2.512329 11.52836     ? 
1 1 1    9    3   43 o  115.255   5.3341   90.352   8.2412  ?    94.537   11.724   86.264   11.587  117.922   7.4126  112.589   7.6724 5.332008 10.66827     ? 
1 1 1    9    3   44 o   27.422   7.4989   2.0166   4.2737  ?    7.0853   6.1237  -2.7965   5.9672   33.196   11.395   21.648   9.7520 11.54887 14.99787     ? 
1 1 1    9    3   45 o   88.346   5.7917   53.507   6.8493  ?    49.715   9.6933   57.288   9.6795   85.150   8.4872   91.543   7.8832 -6.393623 11.58349     ? 
1 1 1    9    3   46 o  102.222   6.5079   72.491   8.7945  ?    58.294   12.353   87.083   12.523   91.742   10.039  112.702   8.2845 -20.95956 13.01574     ? 
1 1 1    9    3   47 o   57.719   8.8488   24.593   6.6495  ?    25.347   9.6016   23.899   9.2177   58.555   12.599   56.883   12.429 1.672253 17.69754     ? 
1 1 1    9    3   48 o   67.650   8.6587   33.404   7.1610  ?    33.618   8.7281   32.962   12.525   69.409   9.3752   65.890   14.560 3.518898 17.31732     ? 
1 1 1    9    3   49 o   35.216   8.6730   8.4433   5.1050  ?    6.1148   7.6083   10.350   6.8849   32.692   12.477   37.740   12.050 -5.047955 17.34601     ? 
1 1 1    9    3   50 o   65.782   7.4005   30.619   6.4909  ?    32.980   9.8459   28.804   8.6323   67.876   10.815   63.689   10.105 4.186924 14.80105     ? 
1 1 1    9    3   51 o   16.620   5.5664  -8.3007   3.5578  ?  -15.6850   5.0801  -1.1920   4.9843   12.729   6.4157   20.511   9.0982 -7.782093 11.13274     ? 
1 1 1    9    3   52 o   21.642   7.1026  -4.6781   4.8706  ?   -3.5052   6.2564  -6.4825   7.7601   21.185   9.7141   22.099   10.364 -0.9138718 14.20511     ? 
1 1 1    9    3   53 o   71.126   7.0905   37.414   6.6984  ?    38.644   8.9939   35.882   10.038   72.954   9.1913   69.298   10.799 3.655525 14.18105     ? 
1 1 1    9    3   54 o   29.308   8.2427   4.6199   4.9164  ?    6.7612   6.9931   2.5273   6.9133   31.680   11.993   26.935   11.311 4.744572 16.48535     ? 
1 1 1    9    3   55 o   35.414   8.3517   8.3418   5.4487  ?   -0.3143   7.6061   17.466   7.8090   25.090   11.178   45.739   12.412 -20.64918 16.70337     ? 
1 1 1    9    3   56 o   45.112   9.2434   18.304   5.9191  ?    17.392   8.2676   19.262   8.4782   43.934   13.067   46.290   13.078 -2.356564 18.48676     ? 
1 1 1    9    4    0 o  325.150   6.8583  711.671   29.850  270.000  718.792   42.333  704.630   42.096  326.775   9.6777  323.526   9.7206 -0.000000 0.000000  0.90 
1 1 1    9    4    1 o  349.562   4.9307  820.421   23.118   64.700  824.016   32.721  816.839   32.667  350.328   6.9636  348.797   6.9825 1.530151 9.861351  0.98 
1 1 1    9    4    2 o  482.584   5.7079  1558.58   35.799   90.100  1541.66   45.215  1586.99   58.605  479.176   7.0349  485.991   8.9905 -6.815277 11.41575  0.96 
1 1 1    9    4    3 o  249.182   4.9877  419.643   16.437  170.800  399.240   25.108  434.948   21.745  243.819   7.6774  254.544   6.3691 -10.72517 9.975352  0.71 
1 1 1    9    4    4 f  262.828   5.0102  464.364   17.456   95.000  460.251   26.753  467.413   23.035  261.789   7.6191  263.867   6.5084 -2.078064 10.02048  0.91 
1 1 1    9    4    5 o   67.486   8.1301   35.009   5.4195   98.400   25.552   12.192   37.338   6.0501   60.388   15.094   74.583   6.0478 -14.19498 16.26026  0.70 
1 1 1    9    4    6 o  386.463   5.5086  1000.22   28.267  177.300  1022.90   43.370  983.479   37.271  390.223   8.2862  382.703   7.2607 7.519684 11.01723  0.93 
1 1 1    9    4    7 o  385.968   5.5197  998.377   28.292  120.600  985.329   37.351  1015.94   43.333  383.055   7.2698  388.882   8.3076 -5.826813 11.03932  0.98 
1 1 1    9    4    8 o  242.508   5.8699  391.633   18.769  341.100  413.574   29.731  377.096   24.200  248.070   8.9353  236.945   7.6146 11.12500 11.73974  0.85 
1 1 1    9    4    9 o  241.861   4.9640  393.530   15.925  156.300  388.132   24.317  397.585   21.073  240.381   7.5420  243.342   6.4563 -2.960724 9.928008  0.85 
1 1 1    9    4   10 o  116.480   5.2837   86.903   7.8685  259.900  105.018   13.827   78.227   9.5691  125.023   8.2453  107.938   6.6095 17.08425 10.56742  0.89 
1 1 1    9    4   11 o  445.090   5.8258  1330.45   34.421  316.900  1332.73   52.613  1328.74   45.512  445.372   8.8073  444.808   7.6283 0.5646362 11.65156  0.97 
1 1 1    9    4   12 o  485.305   6.4583  1582.39   42.038   53.000  1603.98   59.659  1561.10   59.245  488.596   9.1033  482.015   9.1635 6.581116 12.91670  0.98 
1 1 1    9    4   13 o  298.758   5.5284  599.442   22.153  255.300  600.585   31.383  598.307   31.277  299.042   7.8241  298.475   7.8125 0.5669556 11.05675  0.94 
1 1 1    9    4   14 o  667.525   6.6071  2993.81   59.153  287.800  2949.34   83.290  3039.07   84.026  662.520   9.3729  672.530   9.3148 -10.01025 13.21426  0.98 
1 1 1    9    4   15 o  414.283   5.2638  1152.20   29.249   63.900  1161.47   41.429  1142.98   41.301  415.946   7.4257  412.620   7.4626 3.326538 10.52764  0.95 
1 1 1    9    4   16 o  601.186   6.2226  2426.95   50.177  104.900  2435.27   71.046  2418.68   70.877  602.214   8.7955  600.159   8.8047 2.055603 12.44527  0.98 
1 1 1    9    4   17 o  744.862   8.1708  3728.61   81.633   9.7000  3742.06  115.528  3715.20  115.364  746.205   11.543  743.519   11.568 2.686035 16.34161  0.98 
1 1 1    9    4   18 o  250.201   5.0264  419.559   16.715  348.600  415.777   22.147  424.566   25.479  248.905   6.6337  251.496   7.5532 -2.591415 10.05275  0.88 
1 1 1    9    4   19 o  256.169   5.4263  440.533   18.643  169.300  436.832   26.457  444.184   26.275  255.098   7.7324  257.240   7.6151 -2.141281 10.85260  0.92 
1 1 1    9    4   20 o  343.758   6.1072  792.073   26.550  144.500  797.390   46.052  789.427   32.494  344.556   9.9647  342.960   7.0638 1.596008 12.21443  0.91 
1 1 1    9    4   21 o  308.275   5.9023  630.131   23.082  185.800  662.016   40.192  614.439   28.195  313.972   9.5437  302.577   6.9473 11.39563 11.80456  0.79 
1 1 1    9    4   22 o  665.799   7.1730  2978.99   63.393  308.600  2970.08   96.802  2985.68   83.882  664.846   10.855  666.751   9.3795 -1.904541 14.34607  0.93 
1 1 1    9    4   23 o  319.314   5.3783  688.566   22.746  101.300  712.590   30.188  657.013   34.596  325.825   6.9075  312.803   8.2456 13.02173 10.75656  0.90 
1 1 1    9    4   24 o  422.205   5.3523  1196.78   30.308   71.900  1174.33   42.732  1219.50   42.992  418.218   7.6177  426.192   7.5207 -7.974243 10.70469  0.95 
1 1 1    9    4   25 o   91.981   5.6622   58.099   6.8080  190.500   49.706   10.400   64.392   9.0059   86.021   9.0135   97.941   6.8555 -11.91982 11.32439  0.26 
1 1 1    9    4   26 f  399.511   5.6872  1071.25   30.168   50.600  1076.69   46.108  1067.18   39.891  400.357   8.5863  398.664   7.4600 1.692719 11.37441  0.97 
1 1 1    9    4   27 o  328.610   5.4098  725.143   23.606  101.700  724.197   31.242  726.402   36.035  328.395   7.0929  328.824   8.1703 -0.4292908 10.81955  0.93 
1 1 1    9    4   28 o  525.073   7.1728  1851.77   47.688   73.100  1847.42   58.455  1860.44   82.460  524.381   8.3109  525.765   11.693 -1.383911 14.34569  0.98 
1 1 1    9    4   29 o  281.848   4.8966  533.575   18.511   25.200  534.641   26.170  532.507   26.187  282.131   6.9156  281.566   6.9340 0.5648193 9.793129  0.91 
1 1 1    9    4   30 o  447.339   5.9320  1343.58   35.253   19.700  1333.49   46.656  1357.02   53.818  445.453   7.8088  449.224   8.9317 -3.771210 11.86393  0.96 
1 1 1    9    4   31 o  128.478   5.0072  110.929   8.6263  148.200  114.479   12.247  107.434   12.153  130.521   6.9955  126.435   7.1660 4.086166 10.01442  0.90 
1 1 1    9    4   32 o  146.472   5.2771  143.304   10.280   22.600  137.460   13.565  151.188   15.756  143.005   7.0720  149.938   7.8345 -6.932770 10.55428  0.93 
1 1 1    9    4   33 o  495.083   6.2183  1650.20   40.872  ?   1646.61   54.059  1654.98   62.448  494.604   8.1487  495.562   9.3950 -0.9584045 12.43654     ? 
1 1 1    9    4   34 o  171.456   6.3695  201.079   14.134  ?   186.529   22.789  210.175   18.018  166.213   10.222  176.699   7.6025 -10.48615 12.73910     ? 
1 1 1    9    4   35 o   95.351   5.9277   60.272   7.4839  ?    67.505   11.776   55.372   9.6933  100.047   8.7751   90.655   7.9718 9.392120 11.85543     ? 
1 1 1    9    4   36 o  410.449   6.2441  1137.81   34.375  ?   1127.70   48.394  1148.11   48.836  408.609   8.8299  412.289   8.8310 -3.680023 12.48813     ? 
1 1 1    9    4   37 o  139.143   5.3388  130.746   9.8946  ?   131.908   13.268  129.290   14.851  139.890   7.0713  138.396   8.0005 1.493698 10.67761     ? 
1 1 1    9    4   38 o  120.921   5.0853   98.622   8.2427  ?   103.702   11.796   93.774   11.523  123.973   7.0937  117.869   7.2884 6.103363 10.17064     ? 
1 1 1    9    4   39 o   86.796   6.0354   50.729   6.9576  ?    53.051   10.708   49.032   9.1529   88.455   9.0256   85.136   8.0153 3.318321 12.07087     ? 
1 1 1    9    4   40 o   59.614   7.3773   24.555   5.7558  ?    23.964   7.7877   25.267   8.5447   59.325   9.7869   59.903   11.042 -0.5774307 14.75458     ? 
1 1 1    9    4   41 o   64.045   7.1446   28.672   5.9365  ?    31.417   8.1580   25.582   8.6550   67.929   8.9537   60.161   11.136 7.768291 14.28913     ? 
1 1 1    9    4   42 o  120.489   5.1384   98.444   8.2942  ?   105.191   11.863   91.993   11.601  124.557   7.1007  116.421   7.4291 8.135597 10.27673     ? 
1 1 1    9    4   43 o   52.127   7.6786   19.439   5.1906  ?    18.947   7.4922   19.893   7.1980   51.401   11.185   52.852   10.524 -1.450626 15.35730     ? 
1 1 1    9    4   44 o   82.883   5.8022   46.937   6.4501  ?    46.384   9.1035   47.494   9.1404   82.387   8.2381   83.380   8.1730 -0.9923859 11.60443     ? 
1 1 1    9    4   45 o   50.883   8.1403   19.182   5.6050  ?    24.605   7.5176   12.393   8.4109   59.780   9.3756   41.986   13.310 17.79325 16.28058     ? 
1 1 1    9    4   46 o   56.843   8.8738   22.514   6.4027  ?    28.675   10.722   19.099   7.9821   62.501   13.204   51.185   11.859 11.31610 17.74767     ? 
1 1 1    9    4   47 o  166.061   6.4812  189.650   14.096  ?   201.259   22.774  182.440   17.947  169.569   10.013  162.553   8.2316 7.015839 12.96242     ? 
1 1 1    9    4   48 o   46.026   9.2684   15.932   6.1151  ?    19.249   8.3767   12.148   8.9476   50.794   12.403   41.259   13.776 9.534851 18.53686     ? 
1 1 1    9    4   49 o   72.214   7.0811   36.464   6.8002  ?    43.572   10.340   31.047   9.0270   78.390   9.8342   66.039   10.191 12.35071 14.16222     ? 
1 1 1    9    4   50 f   81.208   6.4600   46.476   6.9872  ?    53.062   9.9564   40.085   9.8080   87.136   8.5189   75.280   9.7136 11.85603 12.91993     ? 
1 1 1    9    4   51 o   54.350   8.0925   21.851   5.8455  ?    29.151   8.6488   15.712   7.9312   63.605   10.138   45.094   12.617 18.51153 16.18509     ? 
1 1 1    9    4   52 o  111.358   7.8088   91.776   11.434  ?   109.929   16.075   73.188   16.267  123.715   9.6874   99.000   12.250 24.71510 15.61755     ? 
1 1 1    9    4   53 o   24.336   7.4593  -0.7725   4.6336  ?    3.9418   6.9465  -4.5517   6.2195   28.560   11.599   20.111   9.3822 8.448906 14.91860     ? 
1 1 1    9    4   54 o   20.847   6.8031  -4.0553   4.5051  ?   -1.0281   6.4212  -6.9898   6.3222   22.943   10.242   18.751   8.9570 4.191845 13.60630     ? 
1 1 1    9    4   55 o   35.362   8.6314   9.3086   5.4262  ?    15.085   7.5714   3.2090   7.7804   42.482   12.470   28.242   11.937 14.23999 17.26289     ? 
1 1 1    9    4   56 o   25.752   7.5003  -0.3233   4.9871  ?    9.2905   6.9892 -10.2950   7.1181   33.376   12.106   18.127   8.8577 15.24880 15.00051     ? 
1 1 1    9    5    0 f  120.571   6.2513   99.186   9.9797  270.000   96.320   14.158  102.017   14.069  118.773   9.0063  122.369   8.6718 -0.000000 0.000000  0.43 
1 1 1    9    5    1 o  459.699   5.4315  1419.17   33.488  210.800  1398.41   47.223  1440.17   47.498  456.315   7.7155  463.084   7.6469 -6.768982 10.86299  0.96 
1 1 1    9    5    2 o  430.849   6.2385  1241.74   32.618   53.900  1234.43   38.578  1260.09   61.087  428.800   6.7074  432.897   10.521 -4.097260 12.47693  0.96 
1 1 1    9    5    3 o   66.966   4.8185   29.802   4.3060  239.200   26.684   5.7643   33.737   6.4769   63.044   6.8168   70.887   6.8120 -7.843254 9.637012  0.72 
1 1 1    9    5    4 o  239.523   4.9883  389.364   15.795  213.400  414.842   21.070  356.680   23.864  248.592   6.3191  230.454   7.7203 18.13843 9.976690  0.91 
1 1 1    9    5    5 o  229.783   5.8617  354.647   17.673   97.400  354.937   28.079  354.456   22.742  229.821   9.1090  229.745   7.3801 0.7595825E-01 11.72349  0.28 
1 1 1    9    5    6 o   98.711   5.1199   65.584   6.7489  186.500   73.065   9.5827   58.223   9.5065  104.315   6.8488   93.106   7.6123 11.20892 10.23977  0.39 
1 1 1    9    5    7 o  416.671   5.2448  1166.05   29.312  145.500  1175.45   41.528  1156.71   41.378  418.345   7.4008  414.996   7.4337 3.349945 10.48959  0.95 
1 1 1    9    5    8 o  577.305   6.5640  2241.80   50.303   59.600  2249.75   66.598  2231.22   76.757  578.599   8.5814  576.012   9.9349 2.587463 13.12791  0.98 
1 1 1    9    5    9 o  335.372   4.9144  755.266   22.101   15.100  733.949   31.139  776.907   31.375  330.599   7.0222  340.146   6.8769 -9.546448 9.828705  0.96 
1 1 1    9    5   10 o  162.980   4.7921  178.341   10.367  148.900  178.293   15.840  178.378   13.712  162.948   7.2475  163.012   6.2715 -0.6446838E-01 9.584229  0.75 
1 1 1    9    5   11 o  374.495   5.8552  941.913   29.407  257.000  963.212   41.797  921.033   41.383  378.690   8.2287  370.299   8.3319 8.391357 11.71038  0.97 
1 1 1    9    5   12 o   89.273   4.5597   53.504   5.4593  327.900   52.678   7.7273   54.328   7.7139   88.584   6.5035   89.962   6.3928 -1.377922 9.119389  0.63 
1 1 1    9    5   13 o  124.397   4.8040  103.829   7.9356  353.300  103.478   10.498  104.296   12.121  124.160   6.3039  124.633   7.2508 -0.4722519 9.607976  0.49 
1 1 1    9    5   14 o  107.936   4.8454   78.384   6.9319  286.900   79.420   9.1601   76.996   10.604  108.781   6.2780  107.092   7.3824 1.688950 9.690861  0.74 
1 1 1    9    5   15 o  404.842   5.2200  1100.14   28.342  194.400  1077.72   39.936  1122.88   40.228  400.685   7.4309  408.999   7.3330 -8.314575 10.43991  0.96 
1 1 1    9    5   16 o  323.744   5.3001  704.161   22.777  287.900  708.008   30.169  699.060   34.736  324.794   6.9250  322.693   8.0254 2.100830 10.60015  0.91 
1 1 1    9    5   17 o  1016.91   9.5482  6940.12  128.846   28.900  6856.13  169.758  7054.27  197.891  1009.86   12.533  1023.95   14.409 -14.08722 19.09647  0.99 
1 1 1    9    5   18 o  460.261   5.9141  1417.59   36.161  278.800  1389.67   47.722  1455.23   55.415  454.988   7.8198  465.533   8.8747 -10.54471 11.82829  0.90 
1 1 1    9    5   19 o  803.290   9.2033  4371.77   93.479  339.400  4238.79  160.615  4439.89  114.954  793.623   15.089  812.958   10.542 -19.33466 18.40662  0.99 
1 1 1    9    5   20 o  474.368   6.8181  1511.50   40.915  118.500  1510.39   70.792  1512.06   50.137  474.128   11.132  474.608   7.8758 -0.4807739 13.63620  0.96 
1 1 1    9    5   21 o  299.034   5.9438  595.174   22.466  110.400  615.751   39.266  585.159   27.393  302.791   9.6683  295.277   6.9165 7.514099 11.88761  0.97 
1 1 1    9    5   22 o  435.460   5.8521  1275.10   33.814  138.200  1260.03   51.591  1286.45   44.771  433.162   8.8798  437.757   7.6249 -4.594604 11.70425  0.91 
1 1 1    9    5   23 o  474.863   6.4732  1514.66   41.230  269.600  1506.16   58.230  1523.21   58.386  473.526   9.1680  476.201   9.1410 -2.674896 12.94645  0.96 
1 1 1    9    5   24 o  636.312   6.4775  2719.36   55.278  269.200  2774.92   78.739  2665.36   77.622  642.724   9.1336  629.901   9.1873 12.82239 12.95492  0.96 
1 1 1    9    5   25 o  700.807   6.8402  3300.05   64.296  151.000  3284.97   90.844  3315.18   91.014  699.201   9.6865  702.412   9.6604 -3.210815 13.68034  0.98 
1 1 1    9    5   26 o   68.827   6.3129   31.565   5.7881  258.900   34.018   8.8262   29.715   7.6669   71.149   9.2488   66.506   8.5948 4.643036 12.62578  0.63 
1 1 1    9    5   27 f  492.693   5.7051  1630.77   37.702   61.000  1632.19   53.335  1629.36   53.301  492.907   8.0673  492.479   8.0691 0.4277344 11.41014  0.98 
1 1 1    9    5   28 o  240.099   5.1829  386.489   16.514  278.100  382.534   21.767  391.851   25.347  238.679   6.7993  241.519   7.8243 -2.840164 10.36582  0.85 
1 1 1    9    5   29 o  279.684   4.9078  525.496   18.406  141.200  541.426   26.094  509.723   25.966  283.908   6.8524  275.459   7.0278 8.448944 9.815547  0.91 
1 1 1    9    5   30 o  192.745   5.1514  249.661   13.203   35.600  249.991   17.561  249.231   20.022  192.915   6.7868  192.575   7.7516 0.3403931 10.30282  0.94 
1 1 1    9    5   31 o  182.900   4.8434  224.803   11.882  154.100  226.916   16.816  222.698   16.791  183.759   6.8225  182.040   6.8767 1.718796 9.686830  0.87 
1 1 1    9    5   32 o  192.737   5.2215  250.819   13.339  210.000  257.112   17.690  242.525   20.310  195.592   6.7429  189.882   7.9744 5.709915 10.44304  0.88 
1 1 1    9    5   33 f  119.331   5.4760   96.544   8.6726  ?   101.648   11.648   90.195   12.991  122.932   7.0645  115.731   8.3688 7.201157 10.95191     ? 
1 1 1    9    5   34 o   52.238   9.3288   18.857   6.2916  ?    20.258   10.786   18.134   7.7458   53.703   14.594   50.773   11.625 2.929947 18.65753     ? 
1 1 1    9    5   35 o  304.233   5.4063  623.732   21.831  ?   622.260   33.344  624.836   28.883  303.820   8.1823  304.647   7.0683 -0.8278198 10.81257     ? 
1 1 1    9    5   36 o  212.163   5.6022  303.777   15.937  ?   310.526   22.441  296.909   22.638  214.561   7.7977  209.766   8.0458 4.795822 11.20446     ? 
1 1 1    9    5   37 o   78.768   5.8075   42.048   6.1067  ?    37.434   8.6475   46.638   8.6250   74.412   8.6641   83.125   7.7357 -8.713173 11.61500     ? 
1 1 1    9    5   38 o  210.862   4.8505  299.905   13.716  ?   307.998   19.487  291.957   19.309  213.692   6.7988  208.032   6.9201 5.660355 9.701073     ? 
1 1 1    9    5   39 o  150.722   5.6311  153.720   11.371  ?   163.783   16.224  144.005   15.941  155.601   7.7737  145.842   8.1491 9.759171 11.26219     ? 
1 1 1    9    5   40 o   85.772   5.5657   50.014   6.3766  ?    45.270   9.0819   54.627   8.9552   81.699   8.2877   89.844   7.4313 -8.144753 11.13147     ? 
1 1 1    9    5   41 o   78.524   6.1709   41.598   6.4699  ?    37.625   8.6780   46.571   9.7079   74.344   8.7026   82.704   8.7514 -8.360115 12.34189     ? 
1 1 1    9    5   42 o   86.799   5.5980   51.409   6.4938  ?    47.107   9.2734   55.549   9.0964   83.162   8.3136   90.436   7.4990 -7.274124 11.19604     ? 
1 1 1    9    5   43 o   77.508   5.8921   41.088   6.0973  ?    45.938   8.6781   36.360   8.5686   82.105   7.8801   72.910   8.7618 9.194893 11.78413     ? 
1 1 1    9    5   44 o   30.967   6.8441   2.4501   4.2426  ?    13.891   6.2111  -7.5569   5.8090   43.928   10.652   18.006   8.5971 25.92165 13.68812     ? 
1 1 1    9    5   45 o  121.646   5.6156  101.483   9.0601  ?   103.870   12.038   98.364   13.760  123.484   7.2679  119.808   8.5626 3.676117 11.23124     ? 
1 1 1    9    5   46 o   99.824   6.3714   68.827   8.5232  ?    68.754   12.310   68.894   11.813   99.710   9.2041   99.937   8.8126 -0.2270050 12.74277     ? 
1 1 1    9    5   47 o   30.317   8.3330   4.4989   4.9219  ?    0.7848   8.2257   6.5701   6.1428   28.514   12.171   32.121   11.385 -3.607548 16.66597     ? 
1 1 1    9    5   48 o   55.518   9.0868   23.289   6.6484  ?    25.789   9.2454   20.612   9.5673   58.947   12.099   52.090   13.561 6.857346 18.17358     ? 
1 1 1    9    5   49 o   71.243   6.7167   35.836   6.4117  ?    36.762   9.3212   35.004   8.8335   72.059   9.6440   70.426   9.3513 1.632950 13.43331     ? 
1 1 1    9    5   50 o   86.371   6.0784   52.370   7.0169  ?    47.886   9.9796   56.753   9.8682   82.523   9.0159   90.219   8.1548 -7.696030 12.15683     ? 
1 1 1    9    5   51 o   24.254   7.2439  -0.6752   4.3942  ?    4.6700   6.1916  -6.0994   6.2372   29.067   11.215   19.441   9.1721 9.625589 14.48784     ? 
1 1 1    9    5   52 o   21.801   6.9214  -2.1447   4.2402  ?   -0.4087   6.0693  -3.7999   5.9263   23.319   10.202   20.282   9.3564 3.036415 13.84288     ? 
1 1 1    9    5   53 o   28.147   8.2185   1.9060   5.4000  ?   -3.8772   7.6535   7.6388   7.6201   23.051   10.633   33.242   12.534 -10.19141 16.43707     ? 
1 1 1    9    5   54 o   65.068   8.3057   34.992   6.7943  ?    24.370   10.191   43.489   9.1156   53.186   14.069   76.950   8.8319 -23.76314 16.61130     ? 
1 1 1    9    5   55 o   30.853   8.6046   6.1783   5.2360  ?    6.9430   7.7002   5.5207   7.1411   31.845   12.445   29.860   11.886 1.985268 17.20923     ? 
1 1 1    9    5   56 o   25.958   7.9222   2.3879   5.0481  ?    1.0844   7.0623   3.7497   7.2185   24.700   10.899   27.215   11.500 -2.514343 15.84443     ? 
1 1 1    9    6    0 o   74.009   6.7800   38.696   6.3353   90.000   33.710   8.8965   43.826   9.0239   68.628   10.364   79.391   8.7448 0.000000 0.000000  0.38 
1 1 1    9    6    1 o  155.225   4.3618  161.772   9.0768  107.800  168.208   12.872  155.405   12.802  158.300   6.0623  152.151   6.2728 6.148697 8.723525  0.07 
1 1 1    9    6    2 o  111.821   4.4518   83.407   6.5074  348.800   81.631   8.2772   86.280   10.530  110.284   5.5956  113.357   6.9255 -3.073326 8.903570  0.57 
1 1 1    9    6    3 o  187.931   4.4306  237.223   11.162  137.700  228.995   15.841  245.335   15.729  184.689   6.3948  191.173   6.1343 -6.483810 8.861281  0.76 
1 1 1    9    6    4 o  550.006   5.9111  2032.28   43.605   70.300  2061.17   61.991  2003.99   61.348  553.877   8.3444  546.136   8.3748 7.740540 11.82228  0.95 
1 1 1    9    6    5 o  424.394   5.2787  1209.78   30.042  225.000  1177.28   42.375  1242.62   42.596  418.656   7.5463  430.131   7.3832 -11.47571 10.55738  0.94 
1 1 1    9    6    6 o  239.564   4.9582  386.797   15.739   60.700  376.143   24.033  394.798   20.827  236.638   7.5717  242.490   6.4035 -5.851944 9.916388  0.98 
1 1 1    9    6    7 o  187.415   5.1153  235.895   12.858  260.200  239.697   18.220  232.123   18.147  188.921   7.1903  185.909   7.2776 3.011780 10.23052  0.85 
1 1 1    9    6    8 o  488.055   5.5978  1599.93   36.643  294.500  1577.28   51.663  1622.86   51.979  484.576   7.9487  491.534   7.8841 -6.958191 11.19553  0.98 
1 1 1    9    6    9 o  279.798   5.7669  526.870   20.403  227.400  528.961   25.012  522.712   35.270  280.701   6.6433  278.895   9.4284 1.806152 11.53383  0.93 
1 1 1    9    6   10 o  442.248   6.2190  1313.95   36.890  285.800  1313.41   52.155  1314.49   52.186  442.156   8.7942  442.339   8.7957 -0.1825562 12.43795  0.97 
1 1 1    9    6   11 o  661.462   8.4653  2940.75   73.608   89.800  2960.64  116.460  2927.51   94.986  663.108   13.094  659.816   10.733 3.291870 16.93050  0.96 
1 1 1    9    6   12 o  588.917   7.1041  2331.17   56.116  198.400  2339.96   79.420  2322.40   79.299  590.027   10.035  587.806   10.058 2.221008 14.20812  0.97 
1 1 1    9    6   13 o  526.379   6.2720  1858.46   43.821  318.000  1843.39   57.832  1878.77   67.152  523.934   8.2294  528.825   9.4672 -4.890930 12.54397  0.98 
1 1 1    9    6   14 o  616.941   10.124  2605.96   67.014   79.700  2636.55   75.164  2487.38  147.974  626.578   8.9435  607.304   18.166 19.27429 20.24805  0.98 
1 1 1    9    6   15 o  468.814   5.9707  1476.19   37.148  162.600  1479.34   49.127  1471.98   56.769  469.437   7.8021  468.191   9.0400 1.246765 11.94131  0.96 
1 1 1    9    6   16 o  595.120   7.6192  2389.68   57.396   50.400  2410.66   70.528  2348.53   98.764  599.185   8.7755  591.055   12.458 8.129700 15.23841  0.97 
1 1 1    9    6   17 f  620.831   6.8344  2582.08   56.338   28.600  2543.44   74.309  2634.32   86.398  615.443   9.0018  626.219   10.286 -10.77631 13.66882  0.97 
1 1 1    9    6   18 o   92.483   5.0950   56.833   6.2549  188.600   61.265   9.6980   53.676   8.1848   95.536   7.5682   89.431   6.8233 6.105034 10.18998  0.62 
1 1 1    9    6   19 o  387.288   5.5742  1006.64   28.667  259.800  1008.46   43.761  1005.27   37.941  387.570   8.4180  387.006   7.3092 0.5637512 11.14839  0.97 
1 1 1    9    6   20 o  598.184   6.2703  2402.50   50.306  218.300  2365.30   70.923  2440.16   71.365  593.522   8.9089  602.847   8.8258 -9.324890 12.54051  0.95 
1 1 1    9    6   21 o  523.434   6.2959  1836.25   43.735   66.500  1864.33   67.130  1815.55   57.648  526.856   9.4995  520.011   8.2650 6.844543 12.59171  0.95 
1 1 1    9    6   22 o  401.503   5.2557  1082.21   28.303   83.400  1073.31   40.001  1091.15   40.052  399.846   7.4586  403.159   7.4068 -3.312317 10.51146  0.95 
1 1 1    9    6   23 f  257.613   5.1574  446.129   17.631  321.400  449.698   23.343  441.389   26.900  258.835   6.7239  256.392   7.8222 2.442139 10.31489  0.59 
1 1 1    9    6   24 o  442.950   5.4808  1317.39   32.562  123.700  1329.86   46.163  1305.04   45.938  445.037   7.7334  440.863   7.7687 4.174713 10.96167  0.96 
1 1 1    9    6   25 o  506.075   5.7652  1720.09   39.134   40.300  1715.53   55.362  1724.65   55.325  505.403   8.1667  506.748   8.1396 -1.345337 11.53032  0.94 
1 1 1    9    6   26 o  142.783   4.9064  137.058   9.3845  174.800  130.279   13.354  143.673   13.191  139.285   7.1477  146.281   6.7231 -6.995651 9.812775  0.37 
1 1 1    9    6   27 o  197.475   5.1461  259.809   13.514  124.800  277.172   20.759  247.039   17.803  203.143   7.6187  191.808   6.9198 11.33496 10.29217  0.91 
1 1 1    9    6   28 o  224.396   4.8271  338.199   14.527  203.200  332.921   20.534  343.487   20.556  222.641   6.8761  226.152   6.7765 -3.510406 9.654131  0.70 
1 1 1    9    6   29 o  357.785   5.9410  860.421   28.500   41.700  892.112   40.562  829.518   40.054  364.301   8.3011  351.268   8.5013 13.03250 11.88193  0.94 
1 1 1    9    6   30 o  123.327   5.4397  103.226   8.8440  203.400   96.331   13.575  108.311   11.657  119.685   8.4562  126.970   6.8451 -7.284615 10.87948  0.56 
1 1 1    9    6   31 o  241.762   5.5560  392.898   18.012   76.800  406.017   25.740  380.312   25.213  245.719   7.8100  237.805   7.9045 7.913422 11.11197  0.24 
1 1 1    9    6   32 o   82.738   6.6223   46.442   7.2576  ?    55.162   10.309   37.873   10.219   90.526   8.4901   74.949   10.166 15.57647 13.24464     ? 
1 1 1    9    6   33 o   84.117   6.6458   48.589   7.3601  ?    40.656   10.860   55.328   10.009   77.596   10.435   90.637   8.2332 -13.04083 13.29156     ? 
1 1 1    9    6   34 o  314.157   6.2581  674.480   24.680  ?   639.521   42.736  691.972   30.230  307.652   10.356  320.663   7.0286 -13.01126 12.51621     ? 
1 1 1    9    6   35 o  108.775   5.5952   80.270   8.0579  ?    76.408   12.260   83.206   10.692  106.406   8.5901  111.144   7.1718 -4.737846 11.19039     ? 
1 1 1    9    6   36 o   59.352   7.5188   24.433   5.7525  ?    25.099   7.5435   23.507   8.8922   60.923   9.2315   57.782   11.871 3.140907 15.03765     ? 
1 1 1    9    6   37 o  102.458   5.2569   70.859   7.2234  ?    69.528   10.219   72.188   10.211  101.491   7.5072  103.426   7.3609 -1.935707 10.51385     ? 
1 1 1    9    6   38 o  197.548   4.8285  263.381   12.785  ?   251.561   18.057  275.263   18.104  193.077   6.9724  202.019   6.6814 -8.941910 9.656912     ? 
1 1 1    9    6   39 o   98.093   5.7013   65.302   7.4051  ?    64.283   11.371   66.053   9.7577   97.347   8.7089   98.839   7.3603 -1.491318 11.40254     ? 
1 1 1    9    6   40 o   41.218   8.3963   12.075   4.9532  ?    9.4481   7.5064   14.102   6.5920   37.913   12.616   44.522   11.082 -6.609627 16.79255     ? 
1 1 1    9    6   41 o   83.619   6.1541   47.216   6.8621  ?    43.969   9.1236   51.444   10.413   80.374   8.4630   86.864   8.9370 -6.489891 12.30825     ? 
1 1 1    9    6   42 o   29.192   8.7329   0.7286   5.8921  ?    2.0522   8.6718  -0.4065   8.0304   30.774   12.776   27.610   11.909 3.164625 17.46574     ? 
1 1 1    9    6   43 o   43.606   8.1542   13.690   4.8489  ?    12.722   6.9997   14.584   6.7235   42.175   11.872   45.036   11.182 -2.861614 16.30844     ? 
1 1 1    9    6   44 o   84.158   5.7481   48.672   6.4537  ?    43.266   9.1712   53.976   9.0834   79.406   8.6108   88.910   7.6168 -9.504097 11.49618     ? 
1 1 1    9    6   45 o   36.161   8.5705   8.6937   4.9889  ?    10.835   6.7714   6.1508   7.3785   39.144   11.867   33.178   12.369 5.965870 17.14091     ? 
1 1 1    9    6   46 o   52.394   8.7295   19.953   6.0513  ?    24.541   9.0232   16.203   8.1579   57.919   12.009   46.869   12.673 11.05037 17.45891     ? 
1 1 1    9    6   47 o   26.491   7.9827   0.8865   4.8248  ?   -1.1832   8.3663   1.9179   5.9057   27.140   11.923   25.842   10.617 1.298189 15.96543     ? 
1 1 1    9    6   48 o   28.153   8.2959   1.9071   5.2316  ?    0.2491   7.3191   3.6391   7.4807   26.405   11.380   29.902   12.074 -3.496330 16.59172     ? 
1 1 1    9    6   49 o   45.051   8.4235   15.447   5.2747  ?    11.543   7.6994   18.900   7.2409   39.647   12.752   50.454   11.009 -10.80787 16.84695     ? 
1 1 1    9    6   50 o   52.607   8.1996   20.820   5.8305  ?    13.812   8.2377   27.855   8.2535   42.680   13.119   62.533   9.8403 -19.85244 16.39912     ? 
1 1 1    9    6   51 o   31.158   8.1832   4.5931   5.1724  ?   -2.9241   7.6598   10.894   7.0128   24.172   10.954   38.144   12.160 -13.97250 16.36634     ? 
1 1 1    9    6   52 o  ?   ?  -17.9265   3.4133  ?  -19.9145   5.3770 -16.5847   4.4175  ?   ?   ?   ?       ?      ?     ? 
1 1 1    9    6   53 o   43.916   9.3458   15.861   5.9538  ?    16.053   8.2573   15.654   8.5926   44.256   13.032   43.577   13.399 0.6793442 18.69151     ? 
1 1 1    9    6   54 o   23.791   7.3745  -0.3487   4.6512  ?   -3.9395   6.7490   2.8996   6.4191   21.216   9.8559   26.366   10.973 -5.149975 14.74905     ? 
1 1 1    9    6   55 o   34.653   8.7722   9.3144   5.3673  ?    13.046   7.5559   5.5139   7.6255   39.239   12.634   30.067   12.173 9.172623 17.54435     ? 
1 1 1    9    7    0 o  607.739   8.8230  2485.46   71.853   90.000  2485.62  101.561  2485.30  101.670  607.759   12.470  607.719   12.485 0.000000 0.000000  1.00 
1 1 1    9    7    1 o  163.424   4.3789  179.307   9.5981  256.900  177.564   13.575  181.049   13.572  162.629   6.2235  164.219   6.1617 -1.589615 8.757727  0.90 
1 1 1    9    7    2 o  187.203   4.5836  236.563   11.147  104.200  240.513   14.167  230.146   18.059  189.293   5.5800  185.113   7.2733 4.180481 9.167137  0.75 
1 1 1    9    7    3 o  141.170   4.3759  133.718   8.2792  235.600  141.370   11.852  126.427   11.570  145.114   6.0894  137.226   6.2859 7.887955 8.751741  0.82 
1 1 1    9    7    4 o  398.435   5.1533  1066.26   27.538   7.8000  1053.92   38.992  1078.54   38.898  396.130   7.3385  400.739   7.2367 -4.608765 10.30653  0.97 
1 1 1    9    7    5 o  326.687   5.2508  718.314   22.746  100.500  706.380   34.746  727.262   30.089  324.270   7.9887  329.103   6.8163 -4.833405 10.50152  0.92 
1 1 1    9    7    6 o  526.449   5.7937  1861.70   40.910  340.200  1883.72   58.038  1839.96   57.674  529.544   8.1711  523.354   8.2160 6.190430 11.58747  0.99 
1 1 1    9    7    7 o  418.927   6.4278  1178.55   34.063  131.300  1181.26   58.985  1177.19   41.723  419.156   10.492  418.698   7.4293 0.4584961 12.85570  0.94 
1 1 1    9    7    8 o  325.668   4.8722  712.032   21.280  326.200  697.016   30.004  727.231   30.186  322.210   6.9424  329.125   6.8379 -6.914978 9.744421  0.91 
1 1 1    9    7    9 o  251.294   5.3318  424.074   17.971  240.000  426.132   25.321  421.987   25.508  251.910   7.4941  250.678   7.5864 1.232193 10.66367  0.90 
1 1 1    9    7   10 o  314.795   4.8430  665.311   20.445  142.100  649.482   28.835  681.316   28.994  311.026   6.9118  318.563   6.7857 -7.537384 9.686034  0.97 
1 1 1    9    7   11 o  320.935   4.8629  691.473   20.931  346.000  678.226   29.541  704.827   29.661  317.845   6.9292  324.024   6.8247 -6.178314 9.725762  0.82 
1 1 1    9    7   12 o  357.944   5.4106  859.167   25.703  338.200  867.262   39.395  853.166   33.917  359.383   8.1725  356.505   7.0929 2.877838 10.82128  0.88 
1 1 1    9    7   13 o  314.621   5.5979  664.549   23.623  135.700  666.413   33.441  662.692   33.375  315.062   7.9133  314.181   7.9199 0.8810120 11.19580  0.81 
1 1 1    9    7   14 o  350.683   6.1338  831.645   27.206   68.000  843.854   33.455  807.804   46.749  354.582   7.0344  346.784   10.051 7.797546 12.26768  0.95 
1 1 1    9    7   15 o  409.168   6.3888  1110.71   33.131   55.400  1084.05   40.440  1165.12   57.777  401.873   7.5024  416.464   10.343 -14.59177 12.77761  0.97 
1 1 1    9    7   16 o  769.994   7.2393  3982.36   74.762  342.600  4043.44  106.279  3922.53  105.188  775.841   10.213  764.148   10.263 11.69379 14.47856  0.98 
1 1 1    9    7   17 o  399.741   6.3659  1071.18   32.197  106.700  1078.48   55.796  1067.54   39.422  400.677   10.382  398.805   7.3698 1.872253 12.73184  0.98 
1 1 1    9    7   18 o  373.533   6.1992  926.375   29.354  166.900  968.554   51.131  905.640   35.850  379.737   10.039  367.330   7.2762 12.40710 12.39839  0.95 
1 1 1    9    7   19 o  516.603   6.2337  1790.92   42.761   69.100  1798.77   65.331  1785.03   56.559  517.552   9.4111  515.654   8.1774 1.898193 12.46750  0.96 
1 1 1    9    7   20 f  279.434   5.1817  520.423   19.239  122.900  498.777   25.304  550.082   29.620  272.608   6.9203  286.259   7.7143 -13.65057 10.36349  0.91 
1 1 1    9    7   21 o  363.542   5.8972  887.425   28.754  204.800  875.405   40.561  899.570   40.770  361.066   8.3752  366.019   8.3044 -4.953430 11.79440  0.96 
1 1 1    9    7   22 o  452.882   6.3362  1377.64   38.489  123.800  1376.65   54.361  1378.63   54.502  452.720   8.9523  453.044   8.9691 -0.3245544 12.67239  0.97 
1 1 1    9    7   23 o  758.631   7.7743  3872.55   78.302  348.800  3894.92  103.768  3842.96  119.325  761.310   10.162  755.953   11.768 5.356445 15.54853  0.98 
1 1 1    9    7   24 o  282.964   12.707  546.263   46.995  336.900  568.148   60.749  513.648   74.162  290.328   15.600  275.600   20.062 14.72855 25.41365  0.85 
1 1 1    9    7   25 o  517.786   5.8436  1801.00   40.584  342.400  1792.43   57.360  1809.60   57.428  516.550   8.2789  519.021   8.2493 -2.470520 11.68725  0.94 
1 1 1    9    7   26 o  370.387   5.1800  921.333   25.734   60.000  925.747   36.418  916.931   36.369  371.273   7.3131  369.500   7.3382 1.773804 10.36005  0.95 
1 1 1    9    7   27 o  332.621   5.4242  738.201   23.960  257.300  777.322   36.949  709.816   31.473  340.143   8.0988  325.098   7.2178 15.04510 10.84836  0.76 
1 1 1    9    7   28 o  241.375   4.8076  391.337   15.565  237.600  393.635   22.061  389.059   21.963  242.081   6.7941  240.669   6.8037 1.411545 9.615162  0.94 
1 1 1    9    7   29 o  508.266   6.2757  1737.62   42.339   52.400  1739.82   56.005  1734.68   64.678  508.742   8.2074  507.790   9.4962 0.9522705 12.55147  0.98 
1 1 1    9    7   30 o  210.079   4.8317  296.653   13.595  187.900  317.277   19.353  276.556   19.104  217.302   6.6397  202.855   7.0211 14.44626 9.663438  0.91 
1 1 1    9    7   31 o  186.383   5.2028  232.776   12.901  143.900  227.665   17.103  239.523   19.652  184.043   6.9283  188.722   7.7636 -4.678589 10.40552  0.85 
1 1 1    9    7   32 o  177.658   5.7899  211.383   13.120  ?   208.948   16.173  216.069   22.438  176.273   6.8404  179.042   9.3436 -2.769653 11.57986     ? 
1 1 1    9    7   33 o   35.550   8.5846   7.7635   5.0889  ?    3.7836   7.8764   10.615   6.6673   31.724   12.529   39.375   11.739 -7.650492 17.16928     ? 
1 1 1    9    7   34 f   89.902   9.9227   61.960   8.6179  ?    47.036   19.661   65.509   9.5881   81.166   18.475   98.639   7.2470 -17.47340 19.84533     ? 
1 1 1    9    7   35 o  150.194   4.8871  151.962   9.8403  ?   158.423   13.985  145.627   13.848  153.367   6.7986  147.021   7.0223 6.345215 9.774187     ? 
1 1 1    9    7   36 o  244.839   5.2678  404.227   17.115  ?   403.639   22.610  405.016   26.192  244.731   6.8879  244.946   7.9722 -0.2146149 10.53561     ? 
1 1 1    9    7   37 o  103.165   5.2293   71.801   7.2305  ?    75.887   10.365   67.927   10.091  106.032   7.2879  100.298   7.5014 5.734612 10.45864     ? 
1 1 1    9    7   38 o   72.800   5.9801   36.041   5.8108  ?    32.393   8.2929   39.560   8.1446   69.124   8.9444   76.476   7.9400 -7.351486 11.96019     ? 
1 1 1    9    7   39 o  138.277   4.9940  129.212   9.2607  ?   132.737   13.213  125.809   12.983  140.135   7.0295  136.419   7.0956 3.715714 9.988073     ? 
1 1 1    9    7   40 o   71.953   7.1397   32.470   6.5481  ?    45.540   11.719   26.536   7.8956   81.525   10.717   62.381   9.4364 19.14373 14.27939     ? 
1 1 1    9    7   41 o  104.586   5.7428   74.878   7.9251  ?    71.580   12.210   77.278   10.418  102.439   8.8863  106.734   7.2769 -4.295204 11.48566     ? 
1 1 1    9    7   42 o   40.651   8.7728   11.354   5.3151  ?    14.821   7.7281   8.2412   7.3218   45.383   12.361   35.918   12.452 9.465061 17.54551     ? 
1 1 1    9    7   43 o   70.651   6.8111   35.079   6.2828  ?    30.128   9.6158   38.766   8.2992   65.967   10.868   75.336   8.2131 -9.369179 13.62212     ? 
1 1 1    9    7   44 o  110.503   5.3312   83.368   7.8907  ?    77.979   11.112   88.848   11.207  106.845   7.7538  114.162   7.3188 -7.316765 10.66241     ? 
1 1 1    9    7   45 o   29.540   8.3013   2.2208   5.0569  ?   -1.4737   6.6265   7.3728   7.8251   24.015   10.579   35.065   12.796 -11.05005 16.60261     ? 
1 1 1    9    7   46 o   30.177   8.4595   4.0181   5.0318  ?    3.8207   7.9092   4.1524   6.5218   30.932   12.442   29.423   11.466 1.509346 16.91902     ? 
1 1 1    9    7   47 o   45.385   9.4103   15.837   5.9821  ?    11.548   11.045   17.617   7.1163   41.772   15.208   48.998   11.087 -7.225948 18.82055     ? 
1 1 1    9    7   48 o   39.685   9.0599   11.319   5.5010  ?    9.3117   7.4101   13.783   8.2106   36.523   12.534   42.847   13.085 -6.324013 18.11978     ? 
1 1 1    9    7   49 o   25.486   7.6653  -0.0946   4.8145  ?   -4.6596   7.1010   3.7892   6.5498   22.220   10.247   28.752   11.403 -6.532059 15.33069     ? 
1 1 1    9    7   50 o   70.174   7.3015   36.737   6.3917  ?    25.131   9.0713   48.180   9.0076   57.465   12.149   82.883   8.1025 -25.41746 14.60299     ? 
1 1 1    9    7   51 o   24.994   7.5771   0.6730   4.5419  ?    0.4244   6.3121   0.9399   6.5403   24.556   10.575   25.431   10.854 -0.8749504 15.15417     ? 
1 1 1    9    7   52 o   22.415   7.1667  -3.8635   4.9823  ?  -13.3595   8.2528   1.5823   6.2497   19.525   9.5400   25.306   10.697 -5.780884 14.33340     ? 
1 1 1    9    7   53 o   68.312   8.0871   37.102   6.9513  ?    42.776   9.2337   29.680   10.561   76.566   8.9912   60.058   13.445 16.50792 16.17419     ? 
1 1 1    9    7   54 o   74.629   6.7959   42.005   6.7636  ?    37.502   9.5886   46.464   9.5420   70.130   10.193   79.128   8.9906 -8.997383 13.59183     ? 
1 1 1    9    7   55 o   17.611   6.0223  -9.2654   4.3930  ?   -3.5368   6.3156 -14.6350   6.1145   20.403   9.4968   14.819   7.4082 5.583646 12.04454     ? 
1 1 1    9    8    0 o   94.658   6.4106   61.818   7.9570   90.000   58.451   11.220   65.224   11.286   91.919   9.3201   97.397   8.8045 0.000000 0.000000  0.15 
1 1 1    9    8    1 f  176.540   4.3990  209.214   10.416   37.700  210.120   14.751  208.312   14.712  176.921   6.2159  176.158   6.2264 0.7631989 8.798018  0.72 
1 1 1    9    8    2 o  232.990   4.8935  364.145   15.163  104.600  361.950   20.147  367.012   23.029  232.198   6.4688  233.781   7.3443 -1.583908 9.786920  0.69 
1 1 1    9    8    3 o  123.136   4.3638  101.744   7.2056   29.300  103.207   10.333  100.360   10.053  123.997   6.2129  122.276   6.1296 1.721252 8.727692  0.40 
1 1 1    9    8    4 f  624.074   6.3275  2616.17   52.959  142.900  2672.18   75.489  2561.89   74.315  630.654   8.9242  617.495   8.9726 13.15869 12.65500  0.98 
1 1 1    9    8    5 o  250.768   5.3014  422.197   17.828  142.100  433.528   25.375  411.151   25.054  254.092   7.4454  247.443   7.5487 6.648911 10.60272  0.93 
1 1 1    9    8    6 o  333.001   5.0442  743.361   21.791  325.900  749.106   35.746  739.964   27.489  333.975   7.9798  332.026   6.1725 1.949036 10.08845  0.97 
1 1 1    9    8    7 o  580.516   7.4564  2267.22   54.744  291.100  2261.77   94.716  2269.96   67.084  579.744   12.180  581.288   8.6040 -1.544006 14.91275  0.99 
1 1 1    9    8    8 o  473.105   6.7902  1506.04   40.569  231.400  1499.12   70.361  1509.49   49.653  472.120   11.111  474.091   7.8084 -1.970886 13.58034  0.98 
1 1 1    9    8    9 o  276.569   5.0890  513.844   18.677   10.200  515.509   24.698  511.621   28.543  277.116   6.6448  276.023   7.7096 1.093018 10.17801  0.97 
1 1 1    9    8   10 o  393.751   5.5700  1039.47   29.120  345.600  1030.15   38.456  1052.00   44.582  391.718   7.3193  395.784   8.3980 -4.066650 11.13998  0.96 
1 1 1    9    8   11 o  678.349   6.6725  3090.81   60.709   93.800  3122.25   86.093  3059.71   85.620  681.782   9.4145  674.916   9.4580 6.866699 13.34493  0.99 
1 1 1    9    8   12 f  306.082   5.9364  634.682   22.967  353.200  646.371   28.253  611.908   39.437  310.335   6.7874  301.828   9.7414 8.506378 11.87285  0.91 
1 1 1    9    8   13 o  325.284   6.3004  710.710   26.975  191.500  711.622   34.949  709.365   42.428  325.582   8.0028  324.987   9.7332 0.5945129 12.60084  0.92 
1 1 1    9    8   14 f  705.628   7.4063  3345.39   69.386  223.700  3341.70  105.908  3348.17   91.841  705.202   11.197  706.055   9.6978 -0.8539429 14.81266  0.98 
1 1 1    9    8   15 o  679.923   7.2123  3104.20   65.120  126.600  3096.69   86.177  3114.20   99.423  679.042   9.4618  680.804   10.888 -1.762329 14.42459  0.97 
1 1 1    9    8   16 o  482.829   7.9020  1566.42   51.174  141.700  1581.79   72.574  1551.22   72.168  485.186   11.152  480.472   11.198 4.714325 15.80406  0.97 
1 1 1    9    8   17 o  274.921   5.7754  504.752   20.124  181.300  515.457   34.873  499.407   24.641  277.050   9.3843  272.791   6.7346 4.259064 11.55070  0.61 
1 1 1    9    8   18 o  482.752   5.6090  1564.41   36.319  201.600  1567.04   51.399  1561.79   51.327  483.157   7.9312  482.347   7.9335 0.8101196 11.21802  0.97 
1 1 1    9    8   19 o  109.766   4.7457   80.861   6.9870  179.100   81.070   9.8910   80.652   9.8713  109.908   6.7095  109.624   6.7134 0.2839050 9.491425  0.17 
1 1 1    9    8   20 o  739.410   7.0680  3672.71   70.094  128.700  3728.35   99.630  3618.18   98.634  744.958   9.9709  733.862   10.020 11.09607 14.13607  0.99 
1 1 1    9    8   21 o  351.608   5.4969  833.080   25.611   7.0000  809.785   39.097  850.591   33.897  347.253   8.3941  355.963   7.0996 -8.709595 10.99388  0.90 
1 1 1    9    8   22 o  372.541   5.2102  931.661   26.033  165.000  946.442   37.014  917.191   36.622  375.466   7.3496  369.616   7.3870 5.849518 10.42041  0.95 
1 1 1    9    8   23 f  467.595   6.0158  1466.30   37.352  176.300  1453.20   49.343  1483.89   57.163  465.199   7.9080  469.991   9.0678 -4.791382 12.03166  0.94 
1 1 1    9    8   24 o  606.979   6.3130  2475.34   51.396   5.3000  2476.39   72.714  2474.28   72.657  607.109   8.9295  606.850   8.9263 0.2583008 12.62597  0.98 
1 1 1    9    8   25 o  298.491   4.9186  598.312   19.691  335.100  591.862   27.860  604.751   27.836  296.881   6.9963  300.101   6.9154 -3.219666 9.837208  0.89 
1 1 1    9    8   26 o  520.087   5.8558  1816.89   40.842  132.500  1867.97   58.194  1767.31   57.334  527.294   8.2281  512.880   8.3343 14.41498 11.71169  0.97 
1 1 1    9    8   27 o  342.007   5.0874  785.774   23.337  261.100  781.685   33.027  789.853   32.981  341.116   7.2183  342.898   7.1710 -1.781311 10.17486  0.96 
1 1 1    9    8   28 o  472.098   6.0681  1494.77   38.020  338.700  1523.19   58.397  1473.86   50.091  475.905   9.1484  468.292   7.9747 7.612762 12.13625  0.95 
1 1 1    9    8   29 o   75.973   8.2933   38.924   8.4500  203.200   39.652   11.954   38.198   11.946   76.686   11.622   75.259   11.834 1.426620 16.58665  0.89 
1 1 1    9    8   30 o   75.103   8.4765   41.841   7.3806  185.300   46.693   8.9429   31.479   13.070   83.322   8.0019   66.884   14.946 16.43815 16.95309  0.62 
1 1 1    9    8   31 o  124.962   7.8922  107.430   10.699  ?   108.910   12.055  101.940   23.224  127.269   7.0618  122.656   14.117 4.613815 15.78441     ? 
1 1 1    9    8   32 o  142.988   5.4020  138.789   10.172  ?   144.402   13.341  130.994   15.721  146.526   6.7880  139.450   8.4052 7.075745 10.80394     ? 
1 1 1    9    8   33 o  275.490   6.3812  513.375   23.083  ?   504.396   36.410  519.410   29.849  273.305   9.9322  277.674   8.0143 -4.369385 12.76235     ? 
1 1 1    9    8   34 o  248.938   5.6336  417.813   18.810  ?   413.403   26.537  422.265   26.666  247.614   7.9901  250.262   7.9441 -2.647644 11.26725     ? 
1 1 1    9    8   35 o  200.848   5.1396  271.282   13.743  ?   266.774   18.283  277.137   20.837  198.992   6.8501  202.705   7.6640 -3.712341 10.27913     ? 
1 1 1    9    8   36 o  138.716   5.3556  130.251   9.8421  ?   132.314   13.002  127.481   15.062  140.081   6.9198  137.352   8.1759 2.729218 10.71114     ? 
1 1 1    9    8   37 o   96.970   5.4292   63.902   7.0014  ?    54.489   9.9170   73.256   9.8860   89.754   8.2376  104.185   7.0744 -14.43103 10.85839     ? 
1 1 1    9    8   38 o   56.545   7.2680   22.021   5.3753  ?    18.909   7.3419   25.617   7.8913   51.703   10.929   61.387   9.5840 -9.684631 14.53592     ? 
1 1 1    9    8   39 o  134.940   4.9762  123.154   9.0056  ?   121.789   12.782  124.500   12.690  134.187   7.1019  135.693   6.9724 -1.505936 9.952425     ? 
1 1 1    9    8   40 o   68.772   6.7220   32.414   6.1194  ?    31.567   9.3739   33.044   8.0782   67.879   10.296   69.666   8.6451 -1.786995 13.44404     ? 
1 1 1    9    8   41 o  100.025   5.3344   67.992   7.1531  ?    65.246   10.087   70.770   10.146   97.971   7.6758  102.080   7.4099 -4.109787 10.66890     ? 
1 1 1    9    8   42 o   79.862   6.2628   42.891   6.6505  ?    37.245   8.7651   50.551   10.210   73.775   8.8577   85.949   8.8561 -12.17424 12.52555     ? 
1 1 1    9    8   43 o   38.462   8.2797   10.395   4.6497  ?    11.095   6.7993   9.7809   6.3728   39.549   11.869   37.375   11.547 2.174313 16.55947     ? 
1 1 1    9    8   44 o  130.099   5.6056  115.467   9.6704  ?   114.529   12.732  116.747   14.867  129.651   7.3214  130.548   8.4905 -0.8966980 11.21120     ? 
1 1 1    9    8   45 o   78.562   7.1517   43.592   7.2318  ?    45.482   9.1658   40.476   11.771   81.295   8.4059   75.830   11.573 5.464897 14.30339     ? 
1 1 1    9    8   46 o   25.408   8.3321  -3.2900   5.0161  ?   -5.5681   12.464  -2.8497   5.4795   30.445   13.865   20.370   9.2444 10.07472 16.66428     ? 
1 1 1    9    8   47 o   59.855   7.7302   27.558   5.8414  ?    15.187   8.5027   38.616   8.0388   45.039   13.214   74.671   8.0263 -29.63190 15.46031     ? 
1 1 1    9    8   48 o   44.612   9.5568   15.133   6.1346  ?    15.515   7.8172   14.522   9.8974   45.257   12.476   43.968   14.480 1.289082 19.11352     ? 
1 1 1    9    8   49 o   40.210   8.7526   11.913   5.3122  ?    15.097   7.4268   8.5785   7.6015   44.759   12.087   35.662   12.662 9.096485 17.50524     ? 
1 1 1    9    8   50 o   18.223   6.1276  -7.2989   4.0374  ?  -10.2083   5.3366  -3.4049   6.1739   15.333   7.5287   21.114   9.6699 -5.781359 12.25512     ? 
1 1 1    9    8   51 o   84.885   7.0608   53.626   7.7314  ?    41.972   11.650   62.797   10.335   75.377   11.523   94.392   8.1631 -19.01468 14.12167     ? 
1 1 1    9    8   52 o   25.692   8.0107   0.1559   5.2592  ?   -5.5110   9.8081   2.4428   6.2307   25.377   11.820   26.007   10.816 -0.6303596 16.02133     ? 
1 1 1    9    8   53 o   25.365   7.7498  -0.9423   5.1992  ?    5.3999   7.3480  -7.3011   7.3576   30.267   12.054   20.463   9.7436 9.804123 15.49968     ? 
1 1 1    9    8   54 o   30.595   8.8348   4.4160   6.0067  ?    9.4793   8.5187  -0.5906   8.4709   35.135   13.252   26.054   11.688 9.080782 17.66963     ? 
1 1 1    9    8   55 o   48.510   8.4091   21.646   6.3259  ?    8.8193   9.4995   31.867   8.4794   33.417   13.567   63.602   9.9396 -30.18493 16.81822     ? 
1 1 1    9    9    0 o  347.304   6.9968  811.763   32.531  270.000  826.600   46.161  797.123   45.851  350.471   9.8373  344.136   9.9522 -0.000000 0.000000  0.99 
1 1 1    9    9    1 o  335.995   5.2629  756.615   23.497  312.900  747.704   31.085  768.492   35.889  333.719   6.9446  338.271   7.9098 -4.552368 10.52584  0.93 
1 1 1    9    9    2 o  404.425   5.1828  1097.88   28.107  103.600  1132.60   40.128  1064.43   39.382  410.703   7.2845  398.146   7.3744 12.55667 10.36559  0.95 
1 1 1    9    9    3 o  248.303   4.9985  417.247   16.397   2.1000  393.307   25.072  435.137   21.674  242.003   7.7241  254.603   6.3466 -12.60069 9.997062  0.58 
1 1 1    9    9    4 o  721.769   6.9110  3501.49   66.905   38.300  3500.69   94.796  3502.29   94.441  721.684   9.7930  721.855   9.7541 -0.1710205 13.82194  0.99 
1 1 1    9    9    5 o  188.018   4.7666  233.778   11.903   88.900  262.561   18.480  213.373   15.560  197.754   6.9672  178.283   6.5069 19.47026 9.533169  0.52 
1 1 1    9    9    6 o  647.971   6.6739  2811.87   56.110   64.300  2858.85   92.198  2784.24   70.712  652.097   10.541  643.846   8.1882 8.250549 13.34771  0.99 
1 1 1    9    9    7 o  468.452   5.5001  1473.59   34.558  210.100  1464.29   48.852  1482.90   48.893  466.971   7.7996  469.932   7.7569 -2.961578 11.00015  0.95 
1 1 1    9    9    8 o  339.099   6.0902  776.630   26.008   31.500  759.468   45.152  785.151   31.817  336.195   10.013  342.003   6.9359 -5.807404 12.18049  0.83 
1 1 1    9    9    9 o  660.611   6.5686  2931.00   58.200  157.400  2974.82   82.663  2887.92   81.955  665.510   9.2604  655.711   9.3183 9.798889 13.13724  0.98 
1 1 1    9    9   10 f  303.877   7.6646  605.379   27.381  232.300  589.833   31.625  651.926   54.722  296.409   7.9545  311.344   13.104 -14.93481 15.32913  0.95 
1 1 1    9    9   11 o  904.192   9.9127  5506.46  113.418   7.1000  5519.70  139.108  5480.20  195.886  906.281   11.444  902.104   16.189 4.177185 19.82533  0.98 
1 1 1    9    9   12 o  226.324   5.6146  346.032   16.108  144.000  350.633   19.845  337.148   27.578  228.580   6.4726  224.068   9.1762 4.511932 11.22928  0.90 
1 1 1    9    9   13 o  376.075   5.1046  949.291   25.749   18.900  944.389   36.409  954.195   36.419  375.103   7.2367  377.047   7.2012 -1.943939 10.20916  0.88 
1 1 1    9    9   14 o  292.787   7.2118  542.720   23.035  263.400  633.780   52.229  520.731   25.666  307.026   12.683  278.547   6.8696 28.47903 14.42361  0.78 
1 1 1    9    9   15 o  135.148   7.1029  121.561   10.438   34.000  124.608   23.061  120.776   11.706  136.142   12.629  134.153   6.5053 1.988983 14.20588  0.88 
1 1 1    9    9   16 o  985.875   9.3655  6552.07  122.649  127.800  6659.86  163.278  6412.49  185.800  995.396   12.229  976.355   14.188 19.04071 18.73106  0.99 
1 1 1    9    9   17 o  314.132   5.2998  664.044   22.075  271.100  674.039   29.217  650.750   33.697  316.914   6.8734  311.349   8.0689 5.564728 10.59958  0.95 
1 1 1    9    9   18 f  442.618   5.4195  1315.11   32.175  239.600  1311.83   45.486  1318.39   45.518  442.065   7.6712  443.170   7.6575 -1.104401 10.83902  0.95 
1 1 1    9    9   19 o  593.581   6.7129  2372.72   52.926   30.200  2411.90   70.442  2321.94   80.202  599.292   8.7633  587.871   10.171 11.42072 13.42577  0.98 
1 1 1    9    9   20 o  350.250   5.4316  823.972   25.260  284.800  821.284   38.522  826.000   33.458  349.720   8.2122  350.779   7.1112 -1.059021 10.86322  0.95 
1 1 1    9    9   21 o  260.319   5.1753  456.199   17.851  254.800  446.656   27.315  463.313   23.584  257.914   7.8960  262.724   6.6925 -4.810059 10.35065  0.82 
1 1 1    9    9   22 o  343.390   5.4494  790.801   24.830  307.800  798.237   38.084  785.304   32.747  344.763   8.2356  342.017   7.1385 2.745941 10.89875  0.97 
1 1 1    9    9   23 o  348.233   5.4602  810.823   25.260   44.900  789.923   33.294  839.168   38.774  342.997   7.2369  353.469   8.1783 -10.47250 10.92048  0.87 
1 1 1    9    9   24 o  494.558   6.1871  1648.68   40.613   79.600  1680.68   53.981  1606.94   61.653  500.182   8.0462  488.934   9.4011 11.24768 12.37420  0.97 
1 1 1    9    9   25 o  497.047   5.7345  1659.70   38.231  205.600  1656.72   54.086  1662.67   54.048  496.601   8.1199  497.493   8.0997 -0.8922119 11.46902  0.97 
1 1 1    9    9   26 o  398.668   5.2977  1067.76   28.328  334.100  1062.43   40.080  1073.08   40.044  397.672   7.5142  399.663   7.4700 -1.991394 10.59544  0.97 
1 1 1    9    9   27 o  368.493   5.1866  912.311   25.635  143.600  910.549   36.316  914.061   36.191  368.137   7.3547  368.849   7.3151 -0.7127075 10.37315  0.86 
1 1 1    9    9   28 o  164.000   12.044  191.672   24.262  291.300  157.147   41.816  209.193   29.788  151.902   20.524  176.099   12.611 -24.19766 24.08896  0.73 
1 1 1    9    9   29 o  379.545   5.2350  968.435   26.650  323.900  968.155   37.725  968.714   37.654  379.489   7.4114  379.601   7.3953 -0.1116028 10.46990  0.74 
1 1 1    9    9   30 o  273.671   7.9602  527.526   23.259  ?   543.207   26.178  468.746   50.683  284.276   6.8654  263.066   14.364 21.21008 15.92031     ? 
1 1 1    9    9   31 o  327.154   5.4536  716.573   23.701  ?   694.424   31.205  746.766   36.434  321.280   7.2414  333.028   8.1565 -11.74792 10.90716     ? 
1 1 1    9    9   32 o  432.112   6.7248  1267.26   36.697  ?   1237.50   63.303  1282.31   45.036  427.820   11.032  436.405   7.6939 -8.584717 13.44962     ? 
1 1 1    9    9   33 o  216.004   5.2612  314.448   15.026  ?   313.005   23.268  315.480   19.679  215.501   8.0498  216.508   6.7765 -1.007095 10.52236     ? 
1 1 1    9    9   34 o   33.929   7.5703   4.9495   4.4169  ?    14.515   7.0010  -1.3748   5.6928   45.372   11.492   22.486   9.8580 22.88656 15.14051     ? 
1 1 1    9    9   35 o  163.196   4.8736  179.502   10.667  ?   177.422   15.082  181.584   15.089  162.245   6.9307  164.146   6.8536 -1.901093 9.747108     ? 
1 1 1    9    9   36 o   86.066   6.2247   50.317   7.0869  ?    51.231   9.3329   49.074   10.891   87.062   7.9922   85.069   9.5452 1.993019 12.44934     ? 
1 1 1    9    9   37 o   52.274   7.5308   18.996   5.1905  ?    14.924   7.2125   23.370   7.4755   45.877   11.688   58.671   9.4994 -12.79362 15.06153     ? 
1 1 1    9    9   38 o  134.417   4.9802  122.112   8.9781  ?   124.497   12.777  119.786   12.618  135.717   7.0188  133.117   7.0672 2.600037 9.960370     ? 
1 1 1    9    9   39 o   66.000   6.2737   29.594   5.5379  ?    32.837   8.0032   26.614   7.6710   69.494   8.5859   62.506   9.1497 6.988346 12.54731     ? 
1 1 1    9    9   40 o   45.931   8.2472   15.154   5.1088  ?    16.835   7.1213   13.372   7.3334   48.525   11.172   43.337   12.134 5.188061 16.49444     ? 
1 1 1    9    9   41 o   67.446   7.2223   31.283   6.5140  ?    28.133   9.0654   34.645   9.3662   63.876   10.581   71.016   9.8329 -7.140373 14.44453     ? 
1 1 1    9    9   42 o   33.478   9.1229   4.9543   5.4225  ?    3.6185   6.5083   7.9864   9.8055   29.062   11.417   37.894   14.233 -8.831896 18.24583     ? 
1 1 1    9    9   43 o   71.131   6.9733   35.100   6.5700  ?    35.918   8.7019   34.015   10.020   72.278   8.9759   69.983   10.674 2.294998 13.94658     ? 
1 1 1    9    9   44 o   22.582   7.4540  -5.3861   5.0389  ?   -4.0127   5.9126  -9.0309   9.6320   20.538   9.4269   24.627   11.549 -4.089352 14.90806     ? 
1 1 1    9    9   45 o   25.998   7.7094   0.0210   4.7043  ?   -3.7134   6.4029   4.4015   6.9347   21.695   9.9025   30.300   11.819 -8.604847 15.41889     ? 
1 1 1    9    9   46 o   62.849   11.099   29.267   8.3260  ?    32.326   17.089   28.316   9.5341   63.525   18.760   62.172   11.866 1.353600 22.19746     ? 
1 1 1    9    9   47 o   53.622   8.0002   21.095   5.5708  ?    25.480   8.2788   17.466   7.5309   58.941   10.872   48.302   11.739 10.63870 16.00035     ? 
1 1 1    9    9   48 f   70.983   7.2690   35.632   6.8830  ?    33.545   9.1750   38.318   10.410   68.755   9.9489   73.212   10.601 -4.457184 14.53796     ? 
1 1 1    9    9   49 o   53.716   7.9117   21.292   5.6256  ?    26.249   8.1290   16.737   7.7933   60.600   10.001   46.832   12.262 13.76725 15.82340     ? 
1 1 1    9    9   50 o   16.315   5.6155  -9.5927   3.9466  ?  -12.3434   5.5293  -6.7360   5.6347   14.851   7.3608   17.779   8.4826 -2.928557 11.23108     ? 
1 1 1    9    9   51 o   32.986   7.8911   6.1852   4.8201  ?   -1.1969   6.7749   13.752   6.8593   23.804   10.581   42.168   11.710 -18.36470 15.78227     ? 
1 1 1    9    9   52 o   61.296   8.5625   29.952   6.8289  ?    25.803   10.167   33.363   9.2178   55.745   13.696   66.848   10.281 -11.10258 17.12498     ? 
1 1 1    9    9   53 o   25.942   7.6785   1.1959   4.7846  ?   -3.8441   6.7271   6.3557   6.8065   21.238   9.8572   30.646   11.776 -9.408047 15.35700     ? 
1 1 1    9    9   54 o   54.673   9.7484   26.129   6.9806  ?    25.869   8.7444   26.585   11.591   55.990   12.004   53.356   15.363 2.633751 19.49679     ? 
1 1 1    9   10    0 o  118.235   6.2985   95.414   9.8556  270.000   98.145   13.998   92.729   13.879  119.964   8.8084  116.505   9.0053 -0.000000 0.000000  0.72 
1 1 1    9   10    1 o  302.337   4.9109  613.657   19.313  135.500  613.669   24.489  613.638   31.410  302.379   6.0380  302.296   7.7467 0.8337402E-01 9.821850  0.96 
1 1 1    9   10    2 o  544.933   5.8851  1994.08   43.011  168.000  2026.80   61.235  1962.23   60.427  549.344   8.3106  540.521   8.3348 8.823425 11.77011  0.91 
1 1 1    9   10    3 o  539.354   5.8567  1953.28   42.365  165.700  1990.42   60.364  1917.23   59.472  544.407   8.2667  534.301   8.2985 10.10626 11.71338  0.96 
1 1 1    9   10    4 o  256.893   4.6327  443.280   15.951  301.400  426.171   22.666  460.067   22.451  251.974   6.7064  261.813   6.3932 -9.839371 9.265416  0.97 
1 1 1    9   10    5 o  450.175   5.8174  1355.67   34.745  203.200  1394.89   53.549  1327.16   45.662  455.739   8.7601  444.611   7.6569 11.12866 11.63473  0.95 
1 1 1    9   10    6 o  598.056   6.4070  2409.78   49.725  322.700  2371.84   81.016  2432.70   62.985  594.156   10.166  601.956   7.8010 -7.799500 12.81405  0.98 
1 1 1    9   10    7 o  456.058   6.5912  1383.94   38.110   88.600  1358.04   46.589  1436.32   66.252  449.773   7.7226  462.343   10.683 -12.56995 13.18235  0.97 
1 1 1    9   10    8 o  513.693   7.4053  1777.92   50.041   30.700  1799.52   64.938  1746.35   78.517  517.636   9.3530  509.750   11.484 7.886292 14.81067  0.95 
1 1 1    9   10    9 o  116.108   5.3357   90.050   7.9419  279.700   89.014   9.8457   91.980   13.437  115.171   6.3735  117.045   8.5591 -1.873245 10.67147  0.84 
1 1 1    9   10   10 o  706.905   8.2942  3300.97   73.964  318.600  3194.87   89.703  3526.29  130.722  689.704   9.6966  724.106   13.459 -34.40155 16.58843  0.98 
1 1 1    9   10   11 o  635.690   6.4136  2713.52   54.685  153.700  2734.03   77.536  2693.22   77.137  638.082   9.0594  633.299   9.0810 4.782593 12.82720  0.99 
1 1 1    9   10   12 o  1066.42   10.592  7653.82  151.500  180.900  7665.78  214.452  7641.90  214.056  1067.25   14.981  1065.59   14.977 1.662354 21.18313  0.98 
1 1 1    9   10   13 o  678.052   8.5742  3079.41   76.358  259.800  3143.86  121.538  3037.38   98.147  683.743   13.252  672.362   10.883 11.38129 17.14837  0.97 
1 1 1    9   10   14 o  323.209   5.9055  688.982   24.263   58.700  739.555   42.269  664.130   29.631  331.848   9.4963  314.569   7.0227 17.27936 11.81091  0.94 
1 1 1    9   10   15 o  462.681   5.9576  1440.14   36.569   13.400  1416.74   55.764  1457.80   48.439  459.339   9.0510  466.022   7.7494 -6.683716 11.91524  0.89 
1 1 1    9   10   16 o  460.569   5.5075  1423.91   34.023  194.800  1412.97   48.060  1434.91   48.170  458.794   7.8098  462.344   7.7677 -3.549744 11.01499  0.97 
1 1 1    9   10   17 o  293.218   5.2357  577.017   20.377  161.400  576.383   26.934  577.865   31.159  293.049   6.8523  293.388   7.9181 -0.3386230 10.47139  0.90 
1 1 1    9   10   18 o  488.994   5.6477  1605.44   37.041   38.500  1586.68   52.285  1624.35   52.483  486.124   8.0187  491.865   7.9552 -5.740997 11.29532  0.95 
1 1 1    9   10   19 o  153.236   4.6387  157.649   9.5313  339.600  155.058   13.567  160.174   13.393  151.990   6.6552  154.481   6.4636 -2.491028 9.277355  0.85 
1 1 1    9   10   20 o  271.936   5.1530  495.781   18.639   81.800  491.324   24.760  501.609   28.317  270.545   6.8232  273.327   7.7238 -2.782104 10.30603  0.97 
1 1 1    9   10   21 f  114.698   5.3661   88.294   8.1452   13.800   88.560   12.598   88.104   10.677  114.836   8.1792  114.561   6.9483 0.2746582 10.73215  0.18 
1 1 1    9   10   22 o  413.554   5.7494  1147.69   31.545  127.800  1155.50   48.382  1141.91   41.603  414.733   8.6975  412.375   7.5216 2.357574 11.49872  0.96 
1 1 1    9   10   23 o  274.754   5.2231  505.414   19.059  352.000  496.107   25.138  517.996   29.229  271.814   6.8951  277.694   7.8474 -5.880859 10.44627  0.89 
1 1 1    9   10   24 o  310.060   6.8079  655.754   27.620  234.000  695.494   35.996  598.860   43.070  321.743   8.3411  298.378   10.762 23.36545 13.61577  0.92 
1 1 1    9   10   25 o  109.065   5.0663   79.887   7.4096  169.800   82.416   10.543   77.418   10.415  110.773   7.0962  107.358   7.2329 3.414635 10.13265  0.77 
1 1 1    9   10   26 o  299.854   4.9318  604.008   19.834  223.500  599.725   28.092  608.267   28.008  298.791   7.0096  300.916   6.9394 -2.125305 9.863521  0.85 
1 1 1    9   10   27 o  144.114   4.8507  139.510   9.3760  327.100  140.586   13.328  138.457   13.193  144.663   6.8687  143.564   6.8511 1.098740 9.701327  0.93 
1 1 1    9   10   28 o  176.735   5.1923  209.773   12.158  268.300  211.216   18.745  208.726   15.973  177.227   7.8857  176.242   6.7569 0.9846954 10.38460  0.68 
1 1 1    9   10   29 o  234.564   5.1713  370.040   16.141  326.900  370.954   21.533  368.866   24.388  234.932   6.8333  234.197   7.7636 0.7356415 10.34252  0.66 
1 1 1    9   10   30 o  239.663   6.0881  395.644   18.224  ?   412.509   22.326  361.970   31.547  247.689   6.7201  231.637   10.154 16.05252 12.17623     ? 
1 1 1    9   10   31 o  176.599   5.2376  212.032   12.216  ?   196.109   18.577  224.162   16.214  170.635   8.1168  182.563   6.6216 -11.92790 10.47510     ? 
1 1 1    9   10   32 o  324.733   6.2343  717.671   25.519  ?   692.011   44.035  730.646   31.312  319.999   10.260  329.467   7.0856 -9.468384 12.46850     ? 
1 1 1    9   10   33 f   84.730   5.6262   48.424   6.3936  ?    48.857   9.0200   47.986   9.0641   85.114   7.9010   84.345   8.0120 0.7688217 11.25242     ? 
1 1 1    9   10   34 o  135.379   5.3655  125.156   9.5745  ?   113.978   14.576  133.639   12.698  129.912   8.3651  140.845   6.7215 -10.93269 10.73097     ? 
1 1 1    9   10   35 o   22.314   6.5672  -1.9696   3.7007  ?    4.1403   5.2735  -7.8981   5.1946   28.140   10.463   16.488   7.9394 11.65155 13.13442     ? 
1 1 1    9   10   36 o  158.342   5.3149  169.509   11.167  ?   170.346   14.776  168.393   17.054  158.884   6.9334  157.800   8.0572 1.083618 10.62972     ? 
1 1 1    9   10   37 o   59.254   6.7995   24.063   5.2426  ?    28.638   7.7323   20.170   7.1322   64.961   8.8743   53.547   10.304 11.41421 13.59908     ? 
1 1 1    9   10   38 o   90.095   5.4475   55.009   6.5811  ?    53.825   9.3403   56.175   9.2741   89.119   7.8139   91.070   7.5923 -1.951340 10.89490     ? 
1 1 1    9   10   39 o   91.396   5.7418   56.552   7.0237  ?    53.242   9.5594   60.435   10.354   88.511   8.0521   94.280   8.1878 -5.768784 11.48370     ? 
1 1 1    9   10   40 o   71.469   6.0444   34.796   5.7898  ?    36.711   8.3423   33.017   8.0418   73.373   8.4767   69.564   8.6188 3.808739 12.08872     ? 
1 1 1    9   10   41 o   22.678   6.9076  -0.4744   3.8671  ?   -4.1426   6.3732   1.6631   4.8651   21.490   9.8357   23.867   9.7016 -2.377018 13.81528     ? 
1 1 1    9   10   42 o   47.277   7.7647   16.142   4.9282  ?    21.693   7.0675   10.888   6.8756   55.292   9.8929   39.261   11.970 16.03055 15.52930     ? 
1 1 1    9   10   43 o   91.402   7.2276   61.680   8.1062  ?    70.421   10.140   46.199   13.494  101.639   7.4377   81.165   12.395 20.47411 14.45518     ? 
1 1 1    9   10   44 o   91.717   6.2036   57.546   7.5910  ?    53.730   10.119   62.457   11.479   88.333   8.5410   95.100   8.9994 -6.766647 12.40715     ? 
1 1 1    9   10   45 o   27.453   8.0106   2.1798   4.7178  ?    1.0133   7.5856   2.9156   6.0249   27.713   11.754   27.193   10.887 0.5201263 16.02114     ? 
1 1 1    9   10   46 f  109.842   6.9458   83.097   9.3806  ?    89.159   17.313   80.578   11.161  111.653   11.561  108.032   7.7023 3.621109 13.89152     ? 
1 1 1    9   10   47 o   35.729   8.0484   8.5110   4.8074  ?    2.3734   6.8823   14.359   6.7180   27.645   11.421   43.813   11.343 -16.16786 16.09674     ? 
1 1 1    9   10   48 o   63.721   7.9748   29.650   6.6014  ?    29.836   8.7951   29.410   9.9901   64.796   10.120   62.647   12.328 2.148373 15.94961     ? 
1 1 1    9   10   49 o   73.195   6.6211   38.222   6.4982  ?    37.351   9.2202   39.082   9.1597   72.298   9.5081   74.091   9.2169 -1.793922 13.24219     ? 
1 1 1    9   10   50 o   57.067   8.1997   24.202   6.1666  ?    31.410   9.1393   18.178   8.3552   65.827   10.351   48.306   12.720 17.52123 16.39940     ? 
1 1 1    9   10   51 f   38.248   8.9710   11.139   5.3765  ?    14.091   8.1368   8.8515   7.1630   41.825   13.068   34.671   12.294 7.154175 17.94207     ? 
1 1 1    9   10   52 o   42.941   9.0580   13.936   5.7790  ?    22.275   9.1579   8.4177   7.4496   51.915   13.140   33.968   12.471 17.94655 18.11608     ? 
1 1 1    9   10   53 o   20.828   6.8199  -3.5294   4.5140  ?   -3.5198   6.2978  -3.5395   6.4733   20.678   9.5761   20.979   9.7132 -0.3015156 13.63988     ? 
1 1 1    9   10   54 o   37.543   9.6545   12.815   6.4439  ?    14.871   7.9404   8.8483   11.028   40.780   12.933   34.305   14.338 6.475204 19.30910     ? 
1 1 1    9   11    0 o  481.706   9.6699  1570.88   58.845   90.000  1536.35  101.085  1588.58   72.372  477.347   15.827  486.065   11.114 0.000000 0.000000  0.52 
1 1 1    9   11    1 o  387.559   6.2362  1010.32   30.642   68.100  1013.85   37.662  1003.41   52.702  388.643   7.2248  386.475   10.167 2.168915 12.47243  0.92 
1 1 1    9   11    2 o  445.186   6.2038  1330.49   37.039  179.600  1359.31   52.854  1302.69   51.921  449.922   8.7582  440.450   8.7887 9.472015 12.40752  0.92 
1 1 1    9   11    3 o  448.022   6.2177  1347.83   37.363   64.700  1349.29   53.100  1346.40   52.581  448.260   8.8316  447.784   8.7546 0.4764404 12.43546  0.96 
1 1 1    9   11    4 o  275.734   5.3975  510.588   19.953  183.200  499.279   28.426  521.572   28.015  272.718   7.7711  278.750   7.4928 -6.031616 10.79498  0.91 
1 1 1    9   11    5 o  507.609   6.5613  1730.30   44.671   52.500  1739.22   63.524  1721.56   62.830  508.902   9.3063  506.316   9.2517 2.586670 13.12255  0.95 
1 1 1    9   11    6 o  390.484   5.9185  1023.49   30.995  141.500  1039.04   44.229  1008.48   43.450  393.397   8.3820  387.570   8.3581 5.826996 11.83707  0.97 
1 1 1    9   11    7 o   44.343   6.0488   13.854   3.4636  319.700   16.237   4.6533   10.894   5.1864   49.186   7.0534   39.500   9.8287 9.685158 12.09766  0.30 
1 1 1    9   11    8 o  168.476   5.1344  190.499   11.601  106.700  191.485   16.546  189.547   16.271  168.904   7.3034  168.048   7.2186 0.8553925 10.26878  0.58 
1 1 1    9   11    9 o  550.122   5.9383  2031.81   43.816  281.800  2008.23   61.823  2055.61   62.108  546.912   8.4277  553.331   8.3684 -6.418579 11.87665  0.93 
1 1 1    9   11   10 o  203.930   5.2648  279.027   14.387  188.000  262.407   20.123  296.405   20.577  197.717   7.5879  210.143   7.3003 -12.42554 10.52952  0.75 
1 1 1    9   11   11 o  1245.71   12.774 10453.12  201.174  102.000 10479.42  348.643 10439.99  246.316  1245.84   20.864  1245.58   14.743 0.2545166 25.54735  0.99 
1 1 1    9   11   12 f  632.348   7.7655  2656.00   62.073  261.200  2777.57  108.738  2597.23   75.602  642.775   12.612  621.922   9.0631 20.85309 15.53098  0.98 
1 1 1    9   11   13 o  529.814   6.2964  1882.21   44.271  351.000  1902.20   67.886  1867.42   58.397  532.214   9.5097  527.414   8.2550 4.799927 12.59280  0.95 
1 1 1    9   11   14 o  360.292   5.0443  871.194   24.375  277.900  885.746   34.597  856.849   34.349  363.281   7.1001  357.303   7.1672 5.977509 10.08867  0.94 
1 1 1    9   11   15 o  628.016   6.3927  2648.37   53.848  188.600  2676.78   76.439  2620.39   75.869  631.360   9.0263  624.672   9.0549 6.687683 12.78541  0.98 
1 1 1    9   11   16 o  290.099   5.5424  564.909   21.564  239.400  572.570   30.723  557.471   30.275  292.037   7.8434  288.161   7.8329 3.875885 11.08477  0.42 
1 1 1    9   11   17 o  148.960   5.0222  149.935   9.9208  269.900  156.402   13.248  141.677   14.970  152.653   6.4700  145.266   7.6831 7.386688 10.04447  0.44 
1 1 1    9   11   18 o  452.591   5.9308  1377.38   35.625  320.500  1388.00   47.186  1363.30   54.329  454.668   7.7373  450.514   8.9907 4.154877 11.86167  0.92 
1 1 1    9   11   19 o  793.507   7.4067  4231.90   78.831  269.700  4221.27  111.485  4242.54  111.482  792.507   10.488  794.506   10.461 -1.998962 14.81333  0.99 
1 1 1    9   11   20 o  764.747   7.2231  3930.34   74.086  190.400  3866.21  104.329  3995.57  105.225  758.448   10.255  771.045   10.175 -12.59692 14.44629  0.98 
1 1 1    9   11   21 o  199.761   6.1180  272.382   15.913   2.2000  248.652   25.149  288.226   20.551  192.342   9.7483  207.179   7.3952 -14.83722 12.23598  0.92 
1 1 1    9   11   22 o  307.968   5.3234  635.557   21.749  106.400  646.768   33.451  627.347   28.626  310.284   8.0376  305.653   6.9824 4.630676 10.64687  0.92 
1 1 1    9   11   23 o  651.937   7.0990  2862.52   61.453  180.600  2891.92   81.569  2823.94   93.452  655.938   9.2712  647.935   10.753 8.003174 14.19803  0.98 
1 1 1    9   11   24 o  183.195   4.7758  225.419   11.729  145.500  216.800   16.545  234.127   16.631  179.669   6.8656  186.720   6.6404 -7.050262 9.551526  0.92 
1 1 1    9   11   25 o   53.752   7.3473   20.234   5.1360  118.800   14.846   7.3507   25.374   7.1791   46.073   11.833   61.431   8.7127 -15.35870 14.69457  0.14 
1 1 1    9   11   26 o  310.565   4.9580  647.942   20.652  295.300  653.687   29.314  642.280   29.101  311.933   7.0064  309.198   7.0169 2.734467 9.915945  0.82 
1 1 1    9   11   27 o  361.166   5.1605  876.813   24.999  290.600  871.891   35.379  881.721   35.328  360.151   7.3237  362.181   7.2723 -2.030212 10.32100  0.95 
1 1 1    9   11   28 o  245.824   5.1734  404.602   16.935   55.500  393.149   22.493  419.591   25.731  241.854   6.9337  249.793   7.6799 -7.938873 10.34683  0.88 
1 1 1    9   11   29 o  102.439   6.0254   70.611   8.2716  ?    71.774   11.992   69.555   11.425  103.236   8.6602  101.641   8.3800 1.594986 12.05086     ? 
1 1 1    9   11   30 o  133.048   5.2254  118.133   9.2586  ?   127.205   14.139  111.324   12.250  137.464   7.6686  128.632   7.1002 8.832504 10.45085     ? 
1 1 1    9   11   31 o  210.839   6.1508  297.454   17.097  ?   311.754   27.049  287.941   22.063  214.935   9.3824  206.743   7.9562 8.191483 12.30167     ? 
1 1 1    9   11   32 o  176.818   5.1897  209.772   12.162  ?   216.197   18.821  205.165   15.937  179.076   7.8357  174.559   6.8067 4.516739 10.37932     ? 
1 1 1    9   11   33 o  212.778   4.8095  305.049   13.724  ?   300.632   19.488  309.394   19.329  211.239   6.8783  214.317   6.7241 -3.078033 9.618921     ? 
1 1 1    9   11   34 o  152.818   5.1948  156.870   10.554  ?   162.674   16.153  152.548   13.941  155.220   7.7585  150.416   6.9100 4.804123 10.38954     ? 
1 1 1    9   11   35 o  140.233   4.9326  132.721   9.2754  ?   130.617   13.200  134.772   13.037  139.124   7.0735  141.343   6.8765 -2.219467 9.865186     ? 
1 1 1    9   11   36 o  128.919   5.4396  113.146   9.2986  ?   117.930   12.414  107.031   14.036  132.138   7.0040  125.701   8.3247 6.436745 10.87921     ? 
1 1 1    9   11   37 o  123.008   5.0979  102.626   8.3826  ?    93.684   11.920  111.375   11.790  117.642   7.5543  128.375   6.8474 -10.73368 10.19580     ? 
1 1 1    9   11   38 o   82.244   5.7210   45.945   6.2709  ?    53.010   9.0339   39.375   8.7117   88.405   7.6186   76.082   8.5368 12.32265 11.44201     ? 
1 1 1    9   11   39 o   51.766   7.3854   19.107   4.9466  ?    17.094   7.0891   21.018   6.9056   48.902   11.066   54.629   9.7837 -5.727379 14.77086     ? 
1 1 1    9   11   40 o  102.501   5.4046   71.808   7.3958  ?    64.890   10.567   78.450   10.355   97.554   8.0759  107.448   7.1847 -9.894028 10.80926     ? 
1 1 1    9   11   41 o  176.090   5.6077  211.866   13.225  ?   203.498   18.964  219.789   18.453  172.600   8.1914  179.581   7.6608 -6.981049 11.21548     ? 
1 1 1    9   11   42 o   91.020   5.8878   56.476   7.1687  ?    53.093   9.7110   60.528   10.627   88.063   8.2214   93.978   8.4305 -5.914696 11.77564     ? 
1 1 1    9   11   43 o  114.917   8.0967   92.962   10.253  ?    93.489   11.619   91.107   21.792  117.028   7.4021  112.805   14.403 4.223320 16.19349     ? 
1 1 1    9   11   44 o  101.662   6.3414   71.944   8.5777  ?    61.572   12.094   82.441   12.167   94.019   9.5905  109.304   8.2992 -15.28458 12.68286     ? 
1 1 1    9   11   45 o   63.298   7.9278   27.978   6.3721  ?    32.133   10.639   25.654   7.9572   66.049   12.466   60.548   9.7979 5.500252 15.85566     ? 
1 1 1    9   11   46 o   43.831   8.7141   15.024   5.4892  ?    9.6636   9.0081   18.190   6.9231   38.003   13.750   49.659   10.709 -11.65591 17.42823     ? 
1 1 1    9   11   47 o   62.706   7.9810   28.424   6.4916  ?    21.950   8.7532   36.336   9.6773   53.908   12.368   71.503   10.090 -17.59489 15.96207     ? 
1 1 1    9   11   48 o   22.457   7.1872  -4.1639   4.7641  ?    0.6553   7.0473  -8.2197   6.4651   26.140   11.214   18.774   8.9923 7.365231 14.37434     ? 
1 1 1    9   11   49 o   26.930   7.4075   0.9856   4.6644  ?   -8.9297   7.1242   8.4247   6.1708   19.631   9.4125   34.228   11.441 -14.59661 14.81491     ? 
1 1 1    9   11   50 o   19.345   6.4485  -6.5816   4.4906  ?  -14.0041   7.4698  -2.3811   5.6193   18.005   8.8542   20.685   9.3774 -2.680202 12.89695     ? 
1 1 1    9   11   51 o   28.999   8.4569   3.4233   5.2117  ?    6.0577   8.4003   1.7746   6.6453   32.111   12.855   25.888   10.992 6.222330 16.91375     ? 
1 1 1    9   11   52 o   23.409   7.3599  -0.5508   4.6448  ?   -1.5017   6.8582   0.2549   6.3130   23.126   10.433   23.691   10.384 -0.5652695 14.71978     ? 
1 1 1    9   11   53 o   32.468   8.8308   7.1238   5.4141  ?    10.561   8.3476   4.6284   7.1131   36.138   13.212   28.798   11.721 7.339943 17.66166     ? 
1 1 1    9   12    0 o  606.815   10.821  2485.05   82.998   90.000  2498.13  101.924  2459.29  142.994  609.574   12.478  604.057   17.683 -0.000000 0.000000  1.00 
1 1 1    9   12    1 o  228.280   5.4624  346.224   15.919  209.000  338.427   19.589  361.386   27.316  224.565   6.5034  231.995   8.7782 -7.429672 10.92481  0.93 
1 1 1    9   12    2 o  605.508   6.7206  2459.63   54.063  309.600  2443.01   71.570  2481.71   82.506  603.186   8.8461  607.831   10.120 -4.644226 13.44125  0.98 
1 1 1    9   12    3 o  379.243   5.5183  966.229   27.807  257.000  971.058   36.933  959.910   42.251  380.363   7.2393  378.123   8.3306 2.239655 11.03662  0.98 
1 1 1    9   12    4 o  323.838   5.9504  702.922   24.454  230.200  700.484   30.033  707.720   42.123  323.064   6.9308  324.613   9.6744 -1.548828 11.90087  0.96 
1 1 1    9   12    5 o  531.768   6.2918  1898.23   44.448  222.400  1894.69   58.900  1902.90   67.741  531.239   8.2661  532.297   9.4879 -1.058167 12.58369  0.96 
1 1 1    9   12    6 o  680.073   6.9065  3114.21   60.966   4.0000  3075.06   99.360  3137.85   77.208  676.506   10.950  683.640   8.4200 -7.134033 13.81304  0.98 
1 1 1    9   12    7 o  138.981   5.2485  129.646   8.7834  129.500  129.665   16.605  129.639   10.350  138.962   8.9089  139.000   5.5513 -0.3860474E-01 10.49691  0.83 
1 1 1    9   12    8 o  593.428   9.7504  2374.42   62.182  235.200  2359.12  138.439  2378.28   69.598  591.704   17.443  595.153   8.7185 -3.449036 19.50080  0.98 
1 1 1    9   12    9 o  675.422   8.1427  3066.82   69.596  252.000  3062.23  120.310  3069.13   85.321  674.814   13.292  676.029   9.4095 -1.215698 16.28548  0.97 
1 1 1    9   12   10 o  389.298   5.9488  1017.47   31.062   43.200  1024.58   43.998  1010.40   43.859  390.655   8.3968  387.942   8.4289 2.713074 11.89758  0.96 
1 1 1    9   12   11 o   69.949   5.5801   33.062   5.1998  210.000   29.411   7.4856   36.467   7.2285   66.188   8.4319   73.711   7.3113 -7.522957 11.16028  0.53 
1 1 1    9   12   12 o  655.548   7.0663  2885.55   61.470  352.400  2892.28   94.103  2880.54   81.184  656.143   10.693  654.953   9.2413 1.189880 14.13269  0.97 
1 1 1    9   12   13 o  336.389   5.3548  761.447   23.925  247.600  773.567   31.837  745.722   36.265  339.495   6.9916  333.284   8.1124 6.210938 10.70950  0.89 
1 1 1    9   12   14 o  212.668   4.9344  302.297   13.968  145.600  293.766   18.527  313.536   21.264  209.215   6.6020  216.122   7.3352 -6.906769 9.868741  0.66 
1 1 1    9   12   15 o  521.248   5.8051  1824.31   40.585   26.400  1844.05   57.599  1804.84   57.194  524.050   8.1945  518.446   8.2247 5.603943 11.61017  0.97 
1 1 1    9   12   16 o   83.905   5.4864   45.954   6.0740  330.400   59.480   9.4576   36.458   7.9243   94.125   7.4912   73.685   8.0178 20.44025 10.97289  0.76 
1 1 1    9   12   17 o  586.783   6.1663  2312.45   48.528  355.100  2271.50   68.378  2354.00   68.882  581.545   8.7662  592.021   8.6744 -10.47614 12.33255  0.96 
1 1 1    9   12   18 o  568.043   6.5726  2170.26   49.567  245.500  2185.68   65.707  2149.89   75.508  570.459   8.5874  565.627   9.9526 4.832031 13.14522  0.94 
1 1 1    9   12   19 o  176.712   4.6991  209.592   11.136   29.000  214.773   15.841  204.530   15.659  178.871   6.6028  174.552   6.6881 4.319717 9.398285  0.92 
1 1 1    9   12   20 o  288.137   4.8559  557.440   18.767  249.700  556.157   26.587  558.714   26.494  287.806   6.8872  288.468   6.8474 -0.6628723 9.711875  0.77 
1 1 1    9   12   21 o  229.155   5.1791  355.611   15.687  187.600  333.611   23.904  372.254   20.791  222.847   7.9973  235.464   6.5830 -12.61703 10.35825  0.94 
1 1 1    9   12   22 o  309.706   4.9595  644.088   20.602  261.100  650.392   29.193  637.834   29.078  311.217   6.9934  308.195   7.0341 3.021545 9.919017  0.83 
1 1 1    9   12   23 o  837.260   8.3453  4732.23   92.788  264.700  4798.36  123.341  4646.01  140.836  844.285   10.892  830.236   12.647 14.04938 16.69051  0.98 
1 1 1    9   12   24 o  237.953   4.7975  380.364   15.310  293.300  374.082   21.681  386.613   21.623  235.989   6.8496  239.917   6.7193 -3.927155 9.595085  0.68 
1 1 1    9   12   25 o  300.444   5.2976  603.534   21.164  218.800  629.051   32.398  584.539   27.953  305.923   7.8955  294.966   7.0652 10.95679 10.59514  0.75 
1 1 1    9   12   26 o  217.518   4.7609  317.893   13.889  281.000  323.756   19.752  312.159   19.534  219.503   6.7088  215.533   6.7570 3.970169 9.521850  0.95 
1 1 1    9   12   27 o  255.102   5.1993  438.622   17.642  212.700  446.542   23.597  428.585   26.564  257.763   6.8252  252.441   7.8453 5.322128 10.39869  0.96 
1 1 1    9   12   28 o   89.747   5.9034   54.438   7.0369  ?    55.868   9.3916   52.606   10.626   91.123   7.6840   88.371   8.9644 2.751907 11.80690     ? 
1 1 1    9   12   29 o  123.028   6.2333   98.842   10.109  ?   120.274   16.229   85.253   12.923  133.570   9.0584  112.486   8.5651 21.08450 12.46653     ? 
1 1 1    9   12   30 o  283.033   5.2901  540.328   19.865  ?   532.497   30.295  546.234   26.311  281.146   8.0338  284.919   6.8848 -3.773834 10.58027     ? 
1 1 1    9   12   31 o  125.167   5.8484  105.652   9.8067  ?   112.770   13.996   98.788   13.745  129.324   8.0687  121.009   8.4682 8.315399 11.69681     ? 
1 1 1    9   12   32 o  160.230   4.8407  173.029   10.398  ?   167.499   14.748  178.496   14.663  157.669   6.9736  162.790   6.7154 -5.120926 9.681332     ? 
1 1 1    9   12   33 o  156.958   4.8212  166.049   10.149  ?   166.353   14.447  165.752   14.261  157.095   6.8565  156.820   6.7797 0.2750092 9.642399     ? 
1 1 1    9   12   34 o   98.363   5.6026   65.001   7.3112  ?    67.955   11.304   62.876   9.5864  100.225   8.4087   96.500   7.4063 3.724876 11.20529     ? 
1 1 1    9   12   35 o  132.765   4.9634  119.060   8.8352  ?   117.307   12.615  120.748   12.378  131.790   7.1363  133.740   6.9004 -1.949677 9.926797     ? 
1 1 1    9   12   36 o  238.948   5.2770  387.714   16.733  ?   396.602   22.257  376.160   25.377  242.275   6.8492  235.621   8.0298 6.654099 10.55410     ? 
1 1 1    9   12   37 o   68.864   6.0701   32.121   5.5838  ?    36.469   8.1480   28.272   7.6672   73.272   8.2906   64.455   8.8686 8.817024 12.14026     ? 
1 1 1    9   12   38 o   82.673   5.6297   46.429   6.2399  ?    47.401   8.9930   45.526   8.6651   83.498   8.0298   81.849   7.8929 1.648941 11.25947     ? 
1 1 1    9   12   39 o   85.179   5.5859   49.406   6.3802  ?    49.637   9.1381   49.186   8.9122   85.360   7.9814   84.998   7.8172 0.3615723 11.17188     ? 
1 1 1    9   12   40 o  150.077   4.9476  153.003   9.9580  ?   153.117   14.198  152.892   13.970  150.117   7.0516  150.036   6.9418 0.8044434E-01 9.895134     ? 
1 1 1    9   12   41 f   83.261   6.3328   48.163   6.9418  ?    44.630   10.656   50.769   9.1498   80.356   9.8864   86.165   7.9169 -5.808830 12.66564     ? 
1 1 1    9   12   42 o  115.673   5.5221   90.755   8.5345  ?    81.062   11.569  102.331   12.642  108.913   7.9191  122.433   7.6983 -13.51985 11.04425     ? 
1 1 1    9   12   43 o   30.902   8.5048   1.7077   5.2053  ?   -2.9132   6.4411   10.407   8.8376   22.409   10.110   39.396   13.679 -16.98694 17.00954     ? 
1 1 1    9   12   44 o  114.603   6.0502   90.970   9.2910  ?    90.006   13.395   91.864   12.898  113.928   8.7656  115.277   8.3418 -1.349281 12.10046     ? 
1 1 1    9   12   45 o  153.552   5.6929  166.412   11.397  ?   148.281   17.739  179.159   14.874  145.618   9.0820  161.486   6.8669 -15.86766 11.38580     ? 
1 1 1    9   12   46 o   92.011   6.3748   59.804   7.7089  ?    58.054   12.050   61.017   10.030   90.407   9.9369   93.614   7.9880 -3.207329 12.74953     ? 
1 1 1    9   12   47 f   80.765   6.8030   45.617   7.3262  ?    39.973   9.8111   52.731   11.015   75.132   9.7357   86.399   9.5048 -11.26762 13.60609     ? 
1 1 1    9   12   48 o   26.529   7.7288   0.4467   4.7280  ?    6.5176   7.0888  -4.4179   6.3456   32.313   12.108   20.744   9.6087 11.56923 15.45761     ? 
1 1 1    9   12   49 o  108.286   14.068  105.215   19.400  ?   129.470   26.569   77.515   28.393  127.795   15.500   88.778   23.483 39.01783 28.13692     ? 
1 1 1    9   12   50 o   40.825   9.4528   13.078   5.8390  ?    15.205   9.4640   11.770   7.4193   42.993   14.160   38.658   12.527 4.334656 18.90561     ? 
1 1 1    9   12   51 o   30.552   8.5506   5.2567   5.1229  ?    7.5929   8.0938   3.6952   6.6170   33.363   12.836   27.741   11.300 5.622484 17.10111     ? 
1 1 1    9   12   52 o   39.338   8.6822   12.798   5.2655  ?    8.9163   7.6322   16.324   7.2739   34.163   12.610   44.513   11.937 -10.35067 17.36439     ? 
1 1 1    9   12   53 o   45.401   8.2576   19.339   6.2235  ?    4.6473   10.202   28.046   7.8541   30.709   13.334   60.093   9.7443 -29.38430 16.51526     ? 
1 1 1    9   13    0 o  507.497   9.8627  1736.29   63.266   90.000  1726.19  109.059  1741.41   77.671  506.063   16.104  508.931   11.391 -0.000000 0.000000  1.00 
1 1 1    9   13    1 o  378.519   5.8425  961.904   29.663   74.100  960.649   41.959  963.157   41.940  378.272   8.2697  378.766   8.2553 -0.4940796 11.68499  0.81 
1 1 1    9   13    2 o  683.922   9.4589  3145.68   86.771   37.700  3137.86  122.715  3153.49  122.709  683.071   13.394  684.774   13.360 -1.703857 18.91786  0.96 
1 1 1    9   13    3 o  321.470   6.8606  694.013   29.579   99.100  706.230   42.031  682.026   41.636  324.274   9.6634  318.665   9.7410 5.609009 13.72111  0.88 
1 1 1    9   13    4 o  114.717   6.3029   88.450   9.6888   51.400   84.932   13.803   91.868   13.603  112.463   9.1504  116.972   8.6703 -4.509544 12.60574  0.80 
1 1 1    9   13    5 o  524.709   8.1850  1850.09   57.603   37.300  1871.53   81.807  1829.01   81.123  527.725   11.557  521.693   11.593 6.032715 16.36998  0.96 
1 1 1    9   13    6 o  263.220   6.5970  465.346   23.286  199.900  455.198   32.965  475.452   32.899  260.351   9.4400  266.089   9.2178 -5.737518 13.19394  0.82 
1 1 1    9   13    7 o  181.628   7.0144  220.738   13.750   60.600  222.964   30.574  220.174   15.395  182.121   12.516  181.136   6.3364 0.9846039 14.02882  0.40 
1 1 1    9   13    8 o  182.014   7.7589  236.732   14.408   88.800  201.044   32.936  245.178   16.023  172.880   14.204  191.147   6.2496 -18.26639 15.51787  0.39 
1 1 1    9   13    9 o  623.309   6.3637  2608.42   53.199   25.700  2651.19   75.669  2566.62   74.808  628.362   8.9781  618.255   9.0210 10.10736 12.72733  0.97 
1 1 1    9   13   10 o  145.882   4.9158  142.642   9.5205  178.900  141.528   12.572  144.140   14.577  145.222   6.4544  146.541   7.4163 -1.319138 9.831599  0.79 
1 1 1    9   13   11 o  402.215   5.2284  1085.93   28.206  226.200  1073.40   39.845  1098.52   39.933  399.887   7.4286  404.543   7.3594 -4.656128 10.45680  0.96 
1 1 1    9   13   12 o  553.143   5.9614  2054.50   44.229  271.900  2048.78   62.585  2060.22   62.514  552.372   8.4472  553.915   8.4141 -1.542480 11.92282  0.96 
1 1 1    9   13   13 o  216.122   4.6424  313.495   13.457  241.600  314.410   19.087  312.590   18.977  216.435   6.5748  215.808   6.5559 0.6268616 9.284839  0.62 
1 1 1    9   13   14 o  786.778   7.3438  4160.02   77.499  257.500  4166.49  109.716  4153.58  109.483  787.388   10.389  786.167   10.383 1.219971 14.68751  0.97 
1 1 1    9   13   15 o  708.336   7.4072  3369.43   69.661  167.900  3390.84  106.518  3353.43   92.082  710.195   11.182  706.477   9.7174 3.717834 14.81441  0.99 
1 1 1    9   13   16 o  362.560   5.0858  882.375   24.730   3.5000  900.554   35.158  864.574   34.790  366.257   7.1568  358.863   7.2278 7.394836 10.17156  0.92 
1 1 1    9   13   17 o  261.420   6.3334  465.647   20.836  345.900  439.764   35.884  478.812   25.593  255.782   10.459  267.058   7.1447 -11.27554 12.66671  0.79 
1 1 1    9   13   18 o  521.132   6.3073  1822.15   43.635   4.2000  1807.48   57.611  1841.90   66.828  518.740   8.2800  523.524   9.5169 -4.784424 12.61467  0.96 
1 1 1    9   13   19 o  233.766   5.1652  368.665   15.995   96.800  378.407   21.186  355.751   24.392  237.401   6.6535  230.131   7.9024 7.270615 10.33036  0.91 
1 1 1    9   13   20 o  373.865   5.1550  938.719   25.850  241.100  931.987   36.600  945.419   36.514  372.525   7.3248  375.205   7.2556 -2.679840 10.31000  0.87 
1 1 1    9   13   21 o  324.068   5.3828  703.687   23.155  321.900  717.337   35.545  693.624   30.519  326.756   8.1101  321.379   7.0799 5.377502 10.76569  0.94 
1 1 1    9   13   22 o  426.335   5.3974  1221.34   30.862  182.800  1200.04   43.573  1242.78   43.718  422.599   7.6871  430.071   7.5786 -7.471771 10.79480  0.96 
1 1 1    9   13   23 o  283.710   5.2765  538.775   19.900   97.700  526.107   26.300  555.742   30.438  279.854   7.0066  287.565   7.8913 -7.710510 10.55298  0.96 
1 1 1    9   13   24 o  209.676   6.1570  300.146   16.963  128.900  269.884   25.982  322.629   22.394  200.256   9.6728  219.096   7.6204 -18.84024 12.31399  0.78 
1 1 1    9   13   25 f  509.138   5.7996  1743.60   39.605  327.700  1739.69   56.102  1747.50   55.919  508.564   8.2244  509.712   8.1792 -1.148682 11.59917  0.97 
1 1 1    9   13   26 o  374.689   5.5915  944.771   27.850  214.200  948.076   37.032  940.468   42.255  375.517   7.3524  373.861   8.4263 1.656555 11.18304  0.88 
1 1 1    9   13   27 o  132.067   5.3662  117.942   9.4126  ?   122.059   12.595  112.734   14.165  134.724   6.9702  129.410   8.1609 5.313812 10.73232     ? 
1 1 1    9   13   28 o  230.484   5.5132  357.651   17.044  ?   357.691   24.106  357.611   24.102  230.497   7.7970  230.471   7.7967 0.2557373E-01 11.02642     ? 
1 1 1    9   13   29 o  128.157   6.0734  110.109   9.8090  ?   112.503   17.187  108.952   11.946  129.074   9.9274  127.240   6.9993 1.833618 12.14677     ? 
1 1 1    9   13   30 o  165.367   5.2232  184.187   11.424  ?   184.430   17.696  184.013   14.959  165.399   7.9766  165.335   6.7453 0.6401062E-01 10.44632     ? 
1 1 1    9   13   31 f   32.656   8.2159   6.0233   4.5295  ?    4.5236   6.0511   7.9346   6.8310   29.850   11.187   35.462   12.036 -5.612171 16.43189     ? 
1 1 1    9   13   32 o  248.364   4.8638  415.805   16.202  ?   410.146   22.922  421.454   22.903  246.666   6.9282  250.062   6.8284 -3.395599 9.727649     ? 
1 1 1    9   13   33 o  211.831   4.8151  302.674   13.680  ?   300.360   19.438  304.945   19.255  211.018   6.8677  212.643   6.7509 -1.624924 9.630194     ? 
1 1 1    9   13   34 o  211.569   5.2077  302.838   14.599  ?   299.498   22.392  305.308   19.253  210.429   7.9335  212.709   6.7483 -2.280121 10.41532     ? 
1 1 1    9   13   35 o  190.424   4.8137  244.973   12.294  ?   242.339   17.419  247.588   17.354  189.393   6.8568  191.454   6.7579 -2.060028 9.627307     ? 
1 1 1    9   13   36 o   99.373   5.6557   66.620   7.5026  ?    63.433   10.044   70.642   11.285   96.735   7.7408  102.010   8.2478 -5.275253 11.31134     ? 
1 1 1    9   13   37 o   27.762   7.1609   3.5246   3.8181  ?   -1.3065   5.7053   7.4432   5.1383   22.445   9.8539   33.079   10.393 -10.63395 14.32181     ? 
1 1 1    9   13   38 o  134.161   5.0173  122.180   9.0268  ?   119.342   12.764  125.019   12.767  132.583   7.1778  135.738   7.0124 -3.154587 10.03467     ? 
1 1 1    9   13   39 o   87.222   5.6182   51.932   6.5632  ?    49.603   9.3820   54.164   9.1845   85.258   8.2042   89.187   7.6777 -3.929062 11.23640     ? 
1 1 1    9   13   40 o   50.722   7.4940   18.412   4.9314  ?    19.726   7.1558   17.224   6.8054   52.494   10.529   48.951   10.666 3.543343 14.98799     ? 
1 1 1    9   13   41 o   74.191   6.2463   37.687   6.1970  ?    33.800   8.5653   41.956   8.9770   70.133   9.1053   78.248   8.5533 -8.115173 12.49259     ? 
1 1 1    9   13   42 o   80.538   6.7653   47.321   6.8958  ?    34.195   10.595   56.967   9.0829   69.813   11.315   91.264   7.4200 -21.45020 13.53063     ? 
1 1 1    9   13   43 o   35.377   9.2103   7.4800   5.9748  ?    10.749   7.6188   2.2583   9.6290   38.989   12.698   31.764   13.345 7.225857 18.42060     ? 
1 1 1    9   13   44 o   63.116   7.5710   28.276   6.0717  ?    29.721   9.9170   27.409   7.6792   63.534   12.079   62.698   9.1314 0.8361969 15.14194     ? 
1 1 1    9   13   45 o   57.575   9.2360   26.554   6.5656  ?    20.412   12.359   28.969   7.7496   50.934   16.133   64.215   8.9974 -13.28135 18.47194     ? 
1 1 1    9   13   46 o   64.621   6.7982   29.413   5.8800  ?    30.776   8.6618   28.248   8.0078   65.944   9.7929   63.298   9.4319 2.646248 13.59638     ? 
1 1 1    9   13   47 o   19.536   6.4952  -7.6478   4.4357  ?  -12.5169   5.9848  -1.7128   6.6075   15.776   7.7898   23.297   10.396 -7.520646 12.99040     ? 
1 1 1    9   13   48 o   47.903   8.2277   18.214   5.7971  ?    7.9718   8.7633   26.185   7.7303   35.341   13.414   60.465   9.5317 -25.12442 16.45534     ? 
1 1 1    9   13   49 o   33.991   8.4187   2.4663   5.6874  ?    18.124   9.2137  -7.1723   7.2289   47.372   13.714   20.609   9.7683 26.76214 16.83748     ? 
1 1 1    9   13   50 f   52.323   8.1258   23.729   5.9486  ?    10.018   9.2849   33.275   7.7475   36.793   13.844   67.853   8.5128 -31.05910 16.25158     ? 
1 1 1    9   13   51 o   30.362   8.3847   5.1347   5.1273  ?    9.8093   7.5780   1.1878   6.9632   35.285   12.630   25.439   11.031 9.845490 16.76950     ? 
1 1 1    9   13   52 o   27.316   8.0944   2.3698   5.1772  ?    6.7604   7.4688  -1.6911   7.1828   31.321   12.252   23.312   10.581 8.008764 16.18873     ? 
1 1 1    9   14    0 f  562.083   10.417  2138.75   74.006  270.000  2089.47  127.035  2164.07   91.053  556.795   17.046  567.371   11.977 -0.000000 0.000000  1.00 
1 1 1    9   14    1 o  729.201   9.8529  3575.95   96.360  226.100  3640.74  137.052  3512.62  135.510  735.739   13.888  722.664   13.980 13.07471 19.70575  0.98 
1 1 1    9   14    2 o  511.091   8.0823  1755.24   55.403  299.800  1731.25   78.216  1779.39   78.489  507.582   11.489  514.601   11.371 -7.019104 16.16462  0.96 
1 1 1    9   14    3 o  372.243   6.5671  933.778   32.159  184.300  947.911   41.768  913.203   50.396  375.763   8.2871  368.723   10.190 7.040283 13.13428  0.96 
1 1 1    9   14    4 o  527.055   7.1233  1870.08   47.577  155.800  1878.91   58.469  1852.76   81.853  529.035   8.2397  525.076   11.622 3.959167 14.24668  0.94 
1 1 1    9   14    5 o  107.994   5.9497   82.695   8.0032  289.700   92.776   10.032   65.045   13.274  117.581   6.3608   98.407   10.057 19.17410 11.89939  0.80 
1 1 1    9   14    6 o  233.203   5.9196  363.896   18.202  230.700  358.608   23.581  371.692   28.630  231.136   7.6062  235.270   9.0726 -4.133957 11.83916  0.72 
1 1 1    9   14    7 o  837.386   9.8916  4723.55  108.889  191.000  4686.54  171.635  4748.49  140.869  834.372   15.336  840.400   12.497 -6.028015 19.78325  0.99 
1 1 1    9   14    8 o  477.442   6.8390  1527.85   41.206  188.900  1540.80   71.803  1521.50   50.317  478.822   11.180  476.062   7.8799 2.760223 13.67799  0.95 
1 1 1    9   14    9 o  430.227   5.7492  1243.25   32.862  156.100  1246.30   43.606  1239.23   49.993  430.873   7.5453  429.581   8.6764 1.292023 11.49831  0.97 
1 1 1    9   14   10 o  694.250   7.3054  3235.13   67.322  328.200  3214.13   88.891  3263.38  103.095  691.706   9.5810  696.795   11.031 -5.088989 14.61078  0.96 
1 1 1    9   14   11 o  840.785   7.6892  4751.32   86.711  322.700  4797.62  123.094  4705.70  122.168  844.854   10.863  836.717   10.886 8.136963 15.37831  0.98 
1 1 1    9   14   12 o  184.098   5.0215  230.891   12.194  116.100  252.115   16.335  204.183   18.324  193.814   6.2837  174.383   7.8343 19.43098 10.04292  0.97 
1 1 1    9   14   13 o  366.965   5.0910  904.063   25.057  185.100  893.010   35.432  915.120   35.439  364.719   7.2430  369.211   7.1562 -4.491943 10.18198  0.91 
1 1 1    9   14   14 o  372.767   5.4877  930.471   27.204  344.700  914.137   36.042  952.100   41.473  369.002   7.2820  376.532   8.2117 -7.530029 10.97544  0.93 
1 1 1    9   14   15 o  349.298   7.1863  829.510   33.171  309.300  888.531   44.303  754.209   50.041  363.678   9.0821  334.919   11.139 28.75931 14.37265  0.65 
1 1 1    9   14   16 o  224.201   4.6810  337.428   14.075  240.000  345.112   19.977  329.856   19.833  226.736   6.5688  221.665   6.6706 5.071533 9.361974  0.87 
1 1 1    9   14   17 o  117.148   5.3455   91.177   8.2807   58.300   97.902   13.026   86.615   10.728  120.723   8.0441  113.573   7.0420 7.150040 10.69105  0.47 
1 1 1    9   14   18 o  272.270   5.1745  497.587   18.750   4.0000  495.697   24.982  500.025   28.373  271.702   6.8550  272.839   7.7532 -1.136749 10.34905  0.91 
1 1 1    9   14   19 f  506.912   7.0179  1718.47   45.052   67.400  1699.93   55.119  1755.80   78.198  503.024   8.1693  510.801   11.413 -7.776489 14.03588  0.95 
1 1 1    9   14   20 o  305.574   4.9147  627.146   20.143  154.600  627.502   28.564  626.794   28.411  305.659   6.9673  305.489   6.9336 0.1700439 9.829452  0.88 
1 1 1    9   14   21 o  171.472   5.1874  199.351   11.741   47.700  186.371   17.955  209.048   15.519  166.520   8.0391  176.424   6.5581 -9.904358 10.37475  0.70 
1 1 1    9   14   22 o  496.712   6.1724  1661.24   40.705  201.900  1642.60   61.963  1675.39   53.989  494.163   9.3485  499.261   8.0621 -5.098053 12.34471  0.97 
1 1 1    9   14   23 o  266.046   5.5875  475.804   19.934  179.800  461.502   28.003  490.496   28.383  261.988   7.9690  270.104   7.8342 -8.115997 11.17497  0.92 
1 1 1    9   14   24 o  391.561   5.2664  1030.54   27.653  185.900  1061.60   39.401  1000.39   38.821  397.382   7.3922  385.741   7.5032 11.64075 10.53289  0.96 
1 1 1    9   14   25 o  383.343   5.6158  988.968   28.626  ?   991.869   38.096  985.205   43.383  384.066   7.3952  382.619   8.4533 1.447174 11.23154     ? 
1 1 1    9   14   26 o  459.131   5.9986  1422.13   36.571  ?   1401.81   55.590  1437.64   48.559  456.092   9.0870  462.170   7.8333 -6.078003 11.99725     ? 
1 1 1    9   14   27 o  194.567   5.5039  255.080   14.329  ?   233.065   20.135  277.671   20.397  186.026   8.0695  203.109   7.4870 -17.08241 11.00782     ? 
1 1 1    9   14   28 o  427.035   5.8314  1223.94   33.079  ?   1263.90   50.761  1194.44   43.612  432.942   8.7412  421.129   7.7208 11.81287 11.66275     ? 
1 1 1    9   14   29 o  206.496   5.4851  287.540   15.181  ?   283.872   21.809  290.989   21.145  205.195   7.9241  207.797   7.5865 -2.601929 10.97027     ? 
1 1 1    9   14   30 o  126.924   6.1159  106.557   9.7472  ?   115.222   17.421  102.608   11.760  130.455   9.9563  123.394   7.1055 7.061539 12.23178     ? 
1 1 1    9   14   31 o  128.130   5.4506  111.798   9.2460  ?   118.168   12.350  103.674   13.947  132.396   6.9546  123.864   8.3946 8.531525 10.90120     ? 
1 1 1    9   14   32 o  272.401   5.3300  501.846   19.259  ?   506.242   25.481  495.988   29.412  273.940   6.9349  270.863   8.0957 3.076721 10.65992     ? 
1 1 1    9   14   33 f   33.990   7.7866   7.6254   4.1985  ?    4.3412   6.4377   10.056   5.5384   30.100   11.479   37.881   10.524 -7.780304 15.57320     ? 
1 1 1    9   14   34 o  187.567   5.2155  238.535   12.935  ?   234.335   19.952  241.581   16.990  186.000   7.9972  189.133   6.6971 -3.133484 10.43108     ? 
1 1 1    9   14   35 o   93.373   5.9196   59.446   7.3525  ?    61.400   9.8862   57.028   10.999   95.180   7.7439   91.566   8.9553 3.613686 11.83913     ? 
1 1 1    9   14   36 o   75.653   5.7239   38.831   5.8022  ?    41.251   8.4049   36.628   8.0198   77.907   8.0433   73.400   8.1460 4.507408 11.44775     ? 
1 1 1    9   14   37 o   74.195   6.0942   37.422   6.0381  ?    42.638   8.8042   32.791   8.2966   79.105   8.2978   69.285   8.9277 9.820007 12.18843     ? 
1 1 1    9   14   38 o   46.498   7.8037   15.738   4.8022  ?    13.295   7.1746   17.721   6.4637   43.069   11.982   49.927   10.001 -6.857498 15.60731     ? 
1 1 1    9   14   39 o  139.243   5.0646  131.996   9.4575  ?   130.404   13.440  133.557   13.311  138.389   7.2406  140.098   7.0835 -1.708771 10.12928     ? 
1 1 1    9   14   40 o  177.858   5.2419  215.033   12.446  ?   209.513   16.713  221.904   18.647  175.422   7.1031  180.295   7.7108 -4.872589 10.48383     ? 
1 1 1    9   14   41 o  101.886   5.4249   70.883   7.3954  ?    78.117   10.687   64.235   10.244  106.923   7.4517   96.850   7.8862 10.07291 10.84983     ? 
1 1 1    9   14   42 o   42.247   8.6852   13.337   5.9926  ?    1.9964   9.6942   20.351   7.6237   31.668   13.351   52.827   11.112 -21.15882 17.37040     ? 
1 1 1    9   14   43 o   71.437   6.3847   35.420   6.1115  ?    37.321   8.8796   33.709   8.4243   73.251   9.0376   69.622   9.0212 3.629707 12.76946     ? 
1 1 1    9   14   44 o   49.814   9.0466   19.125   6.4055  ?    11.095   9.2727   26.455   8.8590   39.817   14.001   59.811   11.460 -19.99480 18.09315     ? 
1 1 1    9   14   45 o   42.615   8.2567   14.497   5.4945  ?    3.6918   9.0587   20.786   6.9110   31.851   13.125   53.379   10.021 -21.52785 16.51336     ? 
1 1 1    9   14   46 f   55.126   8.5713   23.344   6.1457  ?    19.704   9.8960   25.630   7.8411   50.225   14.108   60.028   9.7387 -9.802910 17.14265     ? 
1 1 1    9   14   47 o   75.691   7.5914   41.725   7.7001  ?    40.117   10.940   43.304   10.840   74.091   11.008   77.290   10.457 -3.198761 15.18287     ? 
1 1 1    9   14   48 f   33.383   7.0691   4.9178   5.0845  ?  -13.6851   8.1105   16.963   6.5262   19.304   9.4376   47.462   10.527 -28.15802 14.13819     ? 
1 1 1    9   14   49 o   17.538   5.9818  -6.9953   3.9501  ?   -8.6669   6.8573  -6.1651   4.8325   18.961   9.1281   16.115   7.7334 2.845751 11.96358     ? 
1 1 1    9   14   50 o   27.637   7.3369   1.7340   4.7103  ?   -9.7755   7.1720   10.464   6.2462   18.909   9.1598   36.364   11.464 -17.45478 14.67389     ? 
1 1 1    9   14   51 o   35.777   8.9936   10.225   5.4278  ?    9.5658   8.0247   10.780   7.3693   35.067   12.933   36.488   12.501 -1.420940 17.98714     ? 
1 1 1    9   14   52 o   42.881   9.1966   17.262   6.0764  ?    11.676   9.4429   21.209   7.9382   36.249   13.884   49.513   12.064 -13.26392 18.39320     ? 
1 1 1    9   15    0 o  106.939   9.1267   88.797   10.153  270.000   99.452   12.081   63.172   18.735  121.054   7.5066   92.824   16.639 0.000000 0.000000  0.96 
1 1 1    9   15    1 o  719.757   8.4436  3467.31   76.906  332.200  3436.77   94.064  3528.89  133.566  715.280   9.8044  724.235   13.750 -8.955078 16.88729  0.98 
1 1 1    9   15    2 o  111.928   5.6521   84.698   8.0636  158.200   86.045   10.000   82.194   13.634  113.228   6.5845  110.627   9.1884 2.601219 11.30412  0.10 
1 1 1    9   15    3 o  350.114   6.1564  829.874   27.298  304.500  844.055   33.635  802.505   46.727  354.610   7.0716  345.618   10.080 8.992096 12.31287  0.90 
1 1 1    9   15    4 o  678.761   8.1653  3095.92   70.187  308.000  3093.63   86.081  3100.46  121.232  678.649   9.4567  678.873   13.314 -0.2239380 16.33059  0.97 
1 1 1    9   15    5 o  313.090   5.8956  651.754   23.498  307.600  638.156   28.838  678.620   40.536  308.337   6.9730  317.843   9.5083 -9.505859 11.79115  0.79 
1 1 1    9   15    6 o  327.679   6.3751  724.508   27.464  288.200  738.653   35.668  703.910   43.042  331.677   8.0175  323.681   9.9140 7.995636 12.75021  0.76 
1 1 1    9   15    7 o  470.544   7.1650  1492.43   44.305  263.100  1464.07   69.706  1511.65   57.389  466.688   11.136  474.401   9.0190 -7.713043 14.32997  0.96 
1 1 1    9   15    8 o  421.337   6.9553  1200.30   38.394  315.300  1156.54   60.644  1229.57   49.601  414.799   10.900  427.875   8.6427 -13.07645 13.91061  0.95 
1 1 1    9   15    9 o  164.237   5.0095  179.645   10.914  283.400  190.386   16.927  172.002   14.278  168.396   7.4940  160.079   6.6499 8.317856 10.01904  0.94 
1 1 1    9   15   10 o  786.499   7.9376  4154.33   82.878  229.100  4128.23  109.481  4189.35  126.841  783.744   10.415  789.255   11.982 -5.510559 15.87520  0.98 
1 1 1    9   15   11 o  367.187   5.0859  905.154   25.048  104.000  899.021   35.430  911.282   35.417  365.943   7.2183  368.432   7.1668 -2.489563 10.17185  0.59 
1 1 1    9   15   12 o  371.886   5.1189  928.495   25.533  144.500  926.426   36.139  930.558   36.080  371.471   7.2532  372.300   7.2251 -0.8290405 10.23771  0.94 
1 1 1    9   15   13 o  742.573   7.0718  3705.74   70.433  170.400  3747.60  100.035  3664.59   99.185  746.734   9.9876  738.413   10.014 8.321167 14.14351  0.98 
1 1 1    9   15   14 o  764.535   7.2083  3929.53   73.918  133.100  3903.47  104.398  3955.73  104.674  761.990   10.215  767.081   10.174 -5.091187 14.41655  0.98 
1 1 1    9   15   15 o  314.007   4.9039  662.099   20.652  117.800  651.327   29.170  672.926   29.244  311.443   6.9828  316.570   6.8871 -5.127167 9.807768  0.93 
1 1 1    9   15   16 o  465.306   5.9760  1456.08   36.949   94.200  1464.74   49.099  1444.78   56.108  466.963   7.8390  463.649   9.0222 3.314240 11.95204  0.95 
1 1 1    9   15   17 o  536.538   6.3871  1921.57   45.446  179.800  2019.52   70.453  1851.76   59.475  548.097   9.5834  524.979   8.4463 23.11731 12.77419  0.97 
1 1 1    9   15   18 o  388.342   5.2124  1013.03   27.149  243.100  997.706   38.330  1028.46   38.459  385.392   7.4150  391.293   7.3277 -5.901794 10.42485  0.89 
1 1 1    9   15   19 o  564.047   6.5597  2138.24   49.102   29.300  2128.87   64.825  2150.85   75.207  562.714   8.5888  565.379   9.9173 -2.665222 13.11946  0.98 
1 1 1    9   15   20 o   48.111   7.2725   16.342   4.6688   52.400   21.799   6.4876   10.479   6.7241   56.944   8.4940   39.278   11.807 17.66566 14.54505  0.37 
1 1 1    9   15   21 o  557.799   6.5330  2094.30   48.359  203.000  2085.96   73.895  2100.54   63.956  556.698   9.8962  558.900   8.5315 -2.201721 13.06604  0.98 
1 1 1    9   15   22 o  615.655   6.3602  2550.88   52.520  238.200  2531.34   74.207  2570.49   74.341  613.287   9.0211  618.023   8.9681 -4.736084 12.72034  0.96 
1 1 1    9   15   23 o  165.803   6.1055  193.243   12.647  283.800  211.305   15.744  160.389   21.234  177.328   6.6194  154.279   10.261 23.04927 12.21095  0.80 
1 1 1    9   15   24 o   72.811   5.8921   35.740   5.7446  ?    37.160   8.0067   34.233   8.2469   74.313   8.0328   71.308   8.6223 3.004539 11.78429     ? 
1 1 1    9   15   25 f  146.833   4.8401  144.899   9.5245  ?   153.441   13.655  136.806   13.291  151.051   6.7398  142.615   6.9484 8.435349 9.680131     ? 
1 1 1    9   15   26 o  290.711   5.6516  569.209   22.036  ?   572.039   31.101  566.356   31.228  291.442   7.9560  289.979   8.0288 1.462555 11.30310     ? 
1 1 1    9   15   27 o  131.389   4.8612  116.136   8.5637  ?   120.736   12.226  111.704   11.999  133.947   6.8049  128.831   6.9439 5.116302 9.722369     ? 
1 1 1    9   15   28 o  291.431   5.3368  573.821   20.611  ?   563.371   31.540  581.609   27.228  288.991   8.1368  293.870   6.9078 -4.879059 10.67362     ? 
1 1 1    9   15   29 o  292.114   5.3408  574.754   20.677  ?   579.910   31.851  570.998   27.183  293.123   8.1011  291.104   6.9620 2.019470 10.68160     ? 
1 1 1    9   15   30 o  333.191   5.4999  751.878   24.271  ?   733.701   37.150  765.414   32.059  329.482   8.4063  336.901   7.0945 -7.419250 10.99986     ? 
1 1 1    9   15   31 o  227.668   4.8058  349.626   14.673  ?   347.292   20.884  351.902   20.621  226.905   6.8619  228.431   6.7302 -1.525986 9.611552     ? 
1 1 1    9   15   32 o  122.349   5.5035  101.855   8.8903  ?   105.141   11.701   97.369   13.674  124.795   6.9904  119.904   8.5023 4.891006 11.00704     ? 
1 1 1    9   15   33 o  180.517   5.1575  219.793   12.337  ?   223.990   19.058  216.766   16.186  181.886   7.8117  179.147   6.7361 2.739090 10.31493     ? 
1 1 1    9   15   34 o   48.680   7.3027   16.682   4.6305  ?    20.613   6.7738   13.233   6.3444   54.217   9.6694   43.143   10.946 11.07385 14.60534     ? 
1 1 1    9   15   35 f   38.319   6.6566   8.8967   4.5570  ?    20.023   6.2395  -3.8223   6.6711   54.230   8.5780   22.408   10.181 31.82191 13.31317     ? 
1 1 1    9   15   36 o   25.723   7.3495   1.9618   3.9772  ?    0.0640   5.9127   3.5302   5.3749   24.175   10.319   27.270   10.468 -3.095413 14.69892     ? 
1 1 1    9   15   37 o   84.065   5.6059   48.167   6.3192  ?    48.112   9.0418   48.220   8.8353   84.002   8.0249   84.129   7.8298 -0.1274338 11.21184     ? 
1 1 1    9   15   38 o   96.059   5.3699   62.917   6.9151  ?    62.266   9.9112   63.535   9.6528   95.545   7.7338   96.572   7.4521 -1.027061 10.73985     ? 
1 1 1    9   15   39 o   79.101   6.1679   43.003   6.5317  ?    44.387   9.0647   41.510   9.4201   80.492   8.3960   77.710   9.0376 2.782265 12.33579     ? 
1 1 1    9   15   40 o   97.281   5.9576   64.941   7.6170  ?    64.883   12.022   64.980   9.8452   97.023   9.2382   97.539   7.5253 -0.5162048 11.91526     ? 
1 1 1    9   15   41 o   74.106   7.3452   37.244   6.9415  ?    42.498   12.126   34.683   8.4658   77.453   11.672   70.759   8.9199 6.694199 14.69046     ? 
1 1 1    9   15   42 o   63.542   9.3675   33.133   7.4624  ?    19.769   12.762   40.077   9.1990   51.150   16.414   75.935   9.0318 -24.78489 18.73497     ? 
1 1 1    9   15   43 o   32.126   8.3722   4.7627   4.8051  ?    10.966   7.9660   1.2148   6.0246   39.112   12.996   25.140   10.558 13.97190 16.74444     ? 
1 1 1    9   15   44 o   34.846   8.6507   6.7665   5.6107  ?   -0.5867   7.9856   13.935   7.8849   26.695   11.690   42.996   12.754 -16.30065 17.30142     ? 
1 1 1    9   15   45 o   36.993   8.9353   9.4014   5.1715  ?    10.842   8.5904   8.5824   6.4767   39.050   13.490   34.936   11.720 4.114422 17.87068     ? 
1 1 1    9   15   46 o   63.340   7.3995   29.457   6.1168  ?    28.375   8.9749   30.395   8.3588   61.506   11.295   65.174   9.5619 -3.668190 14.79907     ? 
1 1 1    9   15   47 o   87.439   7.4096   54.797   7.7561  ?    30.611   10.210   87.792   11.926   63.118   12.503  111.761   7.9557 -48.64384 14.81929     ? 
1 1 1    9   15   48 o   24.264   7.5502  -0.2472   4.7502  ?   -1.8868   7.3858   0.9094   6.2034   24.054   10.841   24.474   10.511 -0.4196320 15.10037     ? 
1 1 1    9   15   49 o   45.489   8.6905   16.996   5.4891  ?    14.140   8.2025   19.312   7.3869   41.534   13.142   49.444   11.375 -7.909939 17.38091     ? 
1 1 1    9   15   50 o   60.450   7.7344   28.844   6.0774  ?    25.812   8.8533   31.545   8.3576   56.150   12.111   64.750   9.6232 -8.599575 15.46879     ? 
1 1 1    9   15   51 o   29.811   8.1734   4.9579   5.2766  ?   -2.6825   7.9237   11.046   7.0731   23.478   10.827   36.144   12.248 -12.66536 16.34681     ? 
1 1 1    9   16    0 o  123.137   8.3905  107.630   12.894  270.000  117.481   16.595   92.624   20.483  131.267   9.5414  115.008   13.804 0.000000 0.000000  0.22 
1 1 1    9   16    1 o  173.760   5.8723  203.076   13.463  303.600  204.556   17.560  200.965   20.967  174.551   7.5004  172.969   9.0376 1.581833 11.74452  0.44 
1 1 1    9   16    2 o  709.626   8.3677  3368.00   75.141  180.100  3331.58   91.860  3441.65  130.627  704.172   9.7257  715.079   13.619 -10.90717 16.73542  0.98 
1 1 1    9   16    3 f  359.761   6.5243  868.747   30.957  120.800  865.620   40.234  873.284   48.465  359.022   8.3550  360.501   10.023 -1.478424 13.04860  0.54 
1 1 1    9   16    4 o  411.498   6.7736  1136.08   36.679   68.400  1129.60   47.417  1145.73   57.878  410.110   8.6200  412.887   10.451 -2.777039 13.54724  0.88 
1 1 1    9   16    5 o  509.571   6.9926  1734.42   45.173  231.100  1713.52   55.309  1776.28   78.287  505.143   8.1632  513.998   11.355 -8.854950 13.98514  0.97 
1 1 1    9   16    6 o  580.032   7.4651  2249.74   54.841  249.200  2226.64   67.111  2296.18   95.146  575.777   8.6899  584.287   12.141 -8.509521 14.93015  0.96 
1 1 1    9   16    7 o  267.000   5.4918  478.641   19.667   34.000  484.334   27.932  473.044   27.696  268.575   7.7536  265.425   7.7795 3.149567 10.98358  0.94 
1 1 1    9   16    8 o  425.293   6.9505  1220.16   38.738  358.000  1192.61   61.383  1238.40   49.939  421.195   10.865  429.390   8.6710 -8.195374 13.90110  0.91 
1 1 1    9   16    9 o  443.702   5.8599  1319.89   34.479  263.900  1337.39   53.057  1307.09   45.364  446.198   8.8652  441.206   7.6656 4.992401 11.71979  0.95 
1 1 1    9   16   10 o  414.688   5.7367  1158.82   31.572  268.400  1183.32   41.969  1126.89   47.919  419.800   7.4536  409.576   8.7226 10.22424 11.47340  0.94 
1 1 1    9   16   11 o  652.546   6.5324  2861.39   57.175  178.100  2866.35   80.988  2856.46   80.729  653.109   9.2450  651.983   9.2314 1.126038 13.06486  0.98 
1 1 1    9   16   12 o  286.472   4.8510  551.021   18.639  304.700  555.823   26.418  546.262   26.302  287.715   6.8456  285.228   6.8750 2.486847 9.701943  0.90 
1 1 1    9   16   13 o  130.187   5.0658  114.847   8.7389  116.000  121.830   11.713  106.081   13.124  134.707   6.4829  125.668   7.7859 9.039261 10.13155  0.23 
1 1 1    9   16   14 o  189.964   4.6466  242.303   11.836  303.700  249.546   16.777  235.124   16.701  192.793   6.4878  187.134   6.6536 5.659256 9.293162  0.85 
1 1 1    9   16   15 o  390.848   5.2261  1025.95   27.397  317.200  1034.23   38.865  1017.78   38.627  392.415   7.3839  389.281   7.3979 3.134186 10.45226  0.85 
1 1 1    9   16   16 o  341.002   5.0185  781.029   22.954  110.600  785.234   32.540  776.865   32.383  341.915   7.0953  340.088   7.0992 1.827087 10.03700  0.97 
1 1 1    9   16   17 o   73.695   6.4933   38.368   6.0880  130.200   28.986   9.4912   44.927   7.9356   65.614   10.785   81.775   7.2349 -16.16139 12.98653  0.50 
1 1 1    9   16   18 o   26.975   7.1968   3.6231   3.4420  131.500   1.9874   6.1329   4.3752   4.1588   26.949   10.915   27.000   9.3832 -0.5070686E-01 14.39363  0.45 
1 1 1    9   16   19 f  480.178   6.1760  1554.14   39.374  290.300  1576.64   52.314  1524.74   59.803  484.294   8.0534  476.062   9.3655 8.232697 12.35196  0.93 
1 1 1    9   16   20 o  316.137   5.3831  669.567   22.584   56.900  656.371   29.710  687.628   34.758  312.512   7.0877  319.762   8.1040 -7.250275 10.76619  0.58 
1 1 1    9   16   21 o  286.139   5.3077  552.746   20.115  227.900  535.403   30.731  565.746   26.606  282.135   8.1207  290.143   6.8366 -8.008209 10.61533  0.86 
1 1 1    9   16   22 o  298.095   5.2760  595.130   20.939  ?   578.586   27.795  616.839   31.840  293.366   7.0638  302.824   7.8389 -9.457733 10.55209     ? 
1 1 1    9   16   23 o  297.859   5.9220  592.007   22.501  ?   580.290   27.687  614.800   38.617  293.736   7.0275  301.983   9.5340 -8.247375 11.84407     ? 
1 1 1    9   16   24 o  236.873   4.8506  377.483   15.408  ?   369.426   21.814  385.505   21.767  234.342   6.9402  239.404   6.7785 -5.062546 9.701262     ? 
1 1 1    9   16   25 o  298.688   5.6639  600.978   22.691  ?   602.614   32.060  599.336   32.121  299.099   7.9913  298.278   8.0286 0.8206482 11.32780     ? 
1 1 1    9   16   26 o  219.523   4.7774  324.274   14.065  ?   329.676   20.053  319.044   19.734  221.322   6.7552  217.724   6.7573 3.598434 9.554815     ? 
1 1 1    9   16   27 o  134.798   5.9241  123.179   10.110  ?   121.041   17.380  124.272   12.429  133.764   9.6872  135.833   6.8219 -2.068970 11.84820     ? 
1 1 1    9   16   28 o  297.877   5.3966  602.592   21.272  ?   571.415   32.385  626.253   28.212  290.896   8.3001  304.857   6.8995 -13.96109 10.79326     ? 
1 1 1    9   16   29 o  130.335   4.8862  114.524   8.5405  ?   115.772   12.215  113.331   11.946  131.025   6.9506  129.645   6.8695 1.380646 9.772470     ? 
1 1 1    9   16   30 o  145.134   5.3098  143.772   10.136  ?   133.736   15.649  151.026   13.305  140.612   8.2973  149.656   6.6280 -9.043732 10.61960     ? 
1 1 1    9   16   31 o  281.934   4.9326  536.582   18.650  ?   551.023   26.592  522.601   26.163  285.677   6.9397  278.192   7.0117 7.484772 9.865283     ? 
1 1 1    9   16   32 o  234.153   5.2551  369.770   16.338  ?   363.011   21.534  378.937   25.078  231.773   6.9269  236.533   7.9047 -4.759384 10.51023     ? 
1 1 1    9   16   33 o  142.350   6.0597  138.477   10.756  ?   135.526   19.003  139.868   13.047  140.876   10.057  143.823   6.7633 -2.946548 12.11941     ? 
1 1 1    9   16   34 o  126.812   5.3847  108.229   9.0417  ?   114.773   14.119  103.680   11.772  129.934   8.1012  123.690   7.0959 6.244385 10.76943     ? 
1 1 1    9   16   35 o   83.355   6.6337   47.463   7.4050  ?    51.359   10.702   43.885   10.257   86.661   9.2069   80.049   9.5528 6.612030 13.26741     ? 
1 1 1    9   16   36 o  126.027   6.0302  108.731   10.085  ?   107.031   15.351  110.022   13.377  124.980   9.1572  127.073   7.8485 -2.093361 12.06040     ? 
1 1 1    9   16   37 o  144.179   4.9840  141.348   9.6369  ?   143.109   13.773  139.660   13.489  145.050   7.0791  143.309   7.0175 1.741013 9.967923     ? 
1 1 1    9   16   38 o  165.915   5.2518  188.023   11.616  ?   190.472   15.651  185.020   17.332  167.282   6.9752  164.547   7.8531 2.735184 10.50357     ? 
1 1 1    9   16   39 o  136.489   5.0375  127.121   9.2087  ?   119.978   13.078  134.147   12.969  132.610   7.3523  140.368   6.8884 -7.757797 10.07509     ? 
1 1 1    9   16   40 o   29.509   7.9265   4.5589   4.3929  ?    2.1643   6.8318   6.2469   5.7359   27.695   11.404   31.323   11.012 -3.628632 15.85293     ? 
1 1 1    9   16   41 o   90.205   6.4424   56.467   7.7839  ?    60.760   11.263   52.542   10.770   93.527   8.9782   86.884   9.2417 6.643318 12.88476     ? 
1 1 1    9   16   42 f   84.784   6.2750   49.937   7.0575  ?    52.062   10.900   48.404   9.2609   86.106   9.4376   83.462   8.2726 2.644318 12.55007     ? 
1 1 1    9   16   43 o   73.645   7.0337   38.701   6.7310  ?    37.726   10.849   39.312   8.5828   72.345   11.180   74.945   8.5381 -2.599693 14.06737     ? 
1 1 1    9   16   44 o   33.199   8.7809   6.6948   5.2605  ?    7.1878   7.0764   6.0858   7.8648   33.486   12.176   32.912   12.656 0.5747910 17.56181     ? 
1 1 1    9   16   45 o   24.912   7.7716  -0.8263   5.0397  ?   -2.0370   7.8294   0.0301   6.5854   25.121   11.255   24.702   10.720 0.4194469 15.54322     ? 
1 1 1    9   16   46 o   34.158   9.0734   5.7117   6.6759  ?    13.462   8.2914  -8.5734   11.257   41.829   13.210   26.487   12.442 15.34253 18.14683     ? 
1 1 1    9   16   47 o   46.906   9.1988   17.755   6.0467  ?    20.390   8.4890   15.040   8.6151   50.596   12.566   43.217   13.438 7.378490 18.39767     ? 
1 1 1    9   16   48 o   28.998   8.2013   4.2799   4.9350  ?    1.6524   7.1286   6.6979   6.8386   26.449   11.311   31.548   11.879 -5.099306 16.40250     ? 
1 1 1    9   16   49 o   22.408   7.1189  -2.1275   4.5173  ?    1.7648   6.7808  -5.2334   6.0571   25.696   11.011   19.119   9.0258 6.576834 14.23784     ? 
1 1 1    9   16   50 o   41.170   8.8382   14.082   5.5502  ?    19.779   8.0859   9.0057   7.6321   48.382   12.402   33.959   12.595 14.42326 17.67647     ? 
1 1 1    9   17    0 o  547.650   9.6496  2014.35   61.578  270.000  2009.56   71.254  2028.47  122.384  546.873   9.7210  548.427   16.672 0.000000 0.000000  0.98 
1 1 1    9   17    1 o  563.629   6.9685  2134.03   52.666   13.400  2208.75   75.191  2062.07   73.790  573.319   9.7779  553.938   9.9314 19.38080 13.93704  0.97 
1 1 1    9   17    2 o  367.002   6.0441  862.906   28.241  153.200  781.831   34.205  1036.52   50.054  341.238   7.4732  392.766   9.5013 -51.52844 12.08817  0.89 
1 1 1    9   17    3 o  529.317   8.0948  1885.34   56.412  298.500  1890.31   73.155  1878.05   88.602  530.318   10.285  528.315   12.503 2.002808 16.18964  0.97 
1 1 1    9   17    4 o  306.124   6.2924  631.428   25.337   32.900  639.422   32.881  619.741   39.756  308.569   7.9444  303.679   9.7602 4.890198 12.58471  0.89 
1 1 1    9   17    5 o  232.456   5.7181  363.470   16.914  171.400  364.689   20.870  361.134   28.875  233.078   6.6755  231.834   9.2857 1.244705 11.43625  0.90 
1 1 1    9   17    6 o  170.795   5.7331  198.641   12.440   0.9000  204.784   15.436  187.259   21.011  174.657   6.5891  166.932   9.3840 7.725113 11.46630  0.88 
1 1 1    9   17    7 o  488.495   6.8768  1595.98   42.589   65.900  1579.72   52.172  1628.47   73.736  484.961   8.0206  492.030   11.173 -7.069244 13.75360  0.90 
1 1 1    9   17    8 o  503.245   7.4224  1705.31   49.009  243.600  1692.84   77.707  1713.56   63.153  501.568   11.551  504.923   9.3249 -3.355469 14.84484  0.97 
1 1 1    9   17    9 o  262.864   5.5450  464.148   19.550  140.300  463.635   27.662  464.659   27.635  262.718   7.8500  263.009   7.8336 -0.2907104 11.09004  0.85 
1 1 1    9   17   10 o  313.053   5.9564  656.517   23.675   88.600  652.431   29.073  664.561   40.790  311.705   6.9538  314.402   9.6726 -2.697510 11.91282  0.95 
1 1 1    9   17   11 o  630.317   6.4051  2670.06   54.151  155.500  2688.08   76.798  2652.24   76.366  632.432   9.0533  628.201   9.0631 4.231628 12.81024  0.97 
1 1 1    9   17   12 o  679.862   6.7077  3107.21   61.167  163.400  3094.38   86.468  3120.05   86.539  678.456   9.5019  681.269   9.4704 -2.813110 13.41549  0.90 
1 1 1    9   17   13 o  251.088   4.7403  423.415   15.961  158.200  412.031   22.544  434.857   22.600  247.700   6.7853  254.476   6.6213 -6.776657 9.480618  0.89 
1 1 1    9   17   14 o  193.016   4.6617  250.224   12.067  120.200  255.866   17.089  244.613   17.041  195.189   6.5274  190.843   6.6574 4.345764 9.323466  0.92 
1 1 1    9   17   15 o   98.570   4.8785   65.267   6.4496  177.000   64.307   9.1111   66.232   9.1310   97.842   6.9426   99.298   6.8557 -1.455917 9.757032  0.34 
1 1 1    9   17   16 o  225.028   4.7510  340.116   14.340  231.500  337.814   20.242  342.434   20.317  224.263   6.7292  225.793   6.7085 -1.529526 9.501929  0.83 
1 1 1    9   17   17 o  222.430   4.7436  332.359   14.150   84.300  339.681   20.069  325.120   19.954  224.870   6.6540  219.991   6.7625 4.878204 9.487199  0.92 
1 1 1    9   17   18 o  644.200   7.0520  2796.25   60.272   83.100  2785.82   92.183  2804.04   79.657  642.948   10.689  645.452   9.2010 -2.503357 14.10391  0.97 
1 1 1    9   17   19 o  261.798   4.8146  460.612   16.906  139.300  456.995   23.929  464.217   23.888  260.769   6.8413  262.827   6.7762 -2.057709 9.629122  0.94 
1 1 1    9   17   20 o  522.716   7.5709  1843.02   52.040  ?   1845.14   67.298  1839.87   82.072  523.373   9.5866  522.058   11.721 1.314758 15.14187     ? 
1 1 1    9   17   21 o  188.656   5.4419  239.980   13.740  ?   224.160   19.586  255.310   19.280  182.496   8.0013  194.816   7.3782 -12.31998 10.88387     ? 
1 1 1    9   17   22 o  302.905   5.3396  617.485   21.465  ?   617.276   28.374  617.765   32.824  302.923   6.9833  302.887   8.0794 0.3579712E-01 10.67912     ? 
1 1 1    9   17   23 o  347.951   6.5707  816.977   29.984  ?   818.128   38.575  815.219   47.657  348.474   8.2530  347.429   10.227 1.044708 13.14145     ? 
1 1 1    9   17   24 o  271.110   5.5839  495.243   20.303  ?   503.683   28.684  486.770   28.741  273.437   7.8209  268.783   7.9720 4.653534 11.16783     ? 
1 1 1    9   17   25 o   64.607   6.1735   28.088   5.3375  ?    29.460   7.8786   26.924   7.2565   66.052   8.8928   63.161   8.5655 2.890923 12.34705     ? 
1 1 1    9   17   26 o   44.398   7.6816   14.452   4.5676  ?    10.207   7.2191   17.286   5.8984   38.998   12.328   49.799   9.1684 -10.80058 15.36328     ? 
1 1 1    9   17   27 o  179.995   5.9776  217.122   14.145  ?   227.696   22.578  210.291   18.147  183.454   9.1755  176.536   7.6639 6.917938 11.95514     ? 
1 1 1    9   17   28 o   92.792   5.7590   59.453   6.9884  ?    51.247   10.684   65.589   9.2388   86.979   9.1581   98.605   6.9854 -11.62636 11.51807     ? 
1 1 1    9   17   29 o  173.845   5.1655  203.479   11.907  ?   207.918   18.364  200.259   15.639  175.393   7.8059  172.298   6.7673 3.095215 10.33094     ? 
1 1 1    9   17   30 o  120.011   5.4708   95.950   8.6744  ?   105.811   13.739   89.415   11.186  124.996   8.1949  115.026   7.2500 9.970299 10.94165     ? 
1 1 1    9   17   31 o   90.544   5.5059   55.785   6.6543  ?    51.249   9.6107   59.962   9.2225   86.939   8.2417   94.149   7.3031 -7.210793 11.01188     ? 
1 1 1    9   17   32 o  192.518   5.2608  250.933   13.435  ?   249.689   17.716  252.617   20.610  192.102   6.8757  192.935   7.9641 -0.8330688 10.52154     ? 
1 1 1    9   17   33 o   54.789   7.2608   19.813   5.2008  ?    37.412   8.2458   8.1865   6.7020   74.152   8.2906   35.427   11.922 38.72587 14.52158     ? 
1 1 1    9   17   34 o  236.897   5.6094  384.526   17.554  ?   366.278   26.910  398.042   23.159  231.636   8.6614  242.158   7.1302 -10.52232 11.21878     ? 
1 1 1    9   17   35 o   29.446   7.9781   4.2383   4.4075  ?    4.2245   6.1080   4.2533   6.3664   29.245   11.175   29.647   11.390 -0.4018650 15.95622     ? 
1 1 1    9   17   36 o   53.058   7.3533   20.103   5.0875  ?    17.184   7.4993   22.592   6.9247   48.743   11.632   57.373   8.9984 -8.630184 14.70659     ? 
1 1 1    9   17   37 o  101.281   5.5920   69.913   7.5841  ?    66.839   10.367   73.452   11.124   98.915   7.8140  103.647   8.0015 -4.731728 11.18405     ? 
1 1 1    9   17   38 o  103.546   5.7056   73.407   7.8896  ?    73.342   10.672   73.485   11.716  103.595   7.6807  103.497   8.4394 0.9849548E-01 11.41124     ? 
1 1 1    9   17   39 o  194.960   5.6578  261.544   14.794  ?   256.549   20.873  266.586   20.969  193.053   8.0611  196.868   7.9412 -3.815247 11.31564     ? 
1 1 1    9   17   40 o   93.989   6.3011   61.381   7.9319  ?    60.156   11.457   62.508   10.992   92.988   9.1862   94.990   8.6272 -2.002075 12.60222     ? 
1 1 1    9   17   41 o   68.903   6.8538   33.221   6.3102  ?    29.518   8.6114   37.514   9.2733   64.702   9.9227   73.105   9.4572 -8.402191 13.70767     ? 
1 1 1    9   17   42 o   60.471   9.0887   30.708   6.7620  ?    19.015   12.239   35.845   8.1125   49.345   16.095   71.598   8.4476 -22.25246 18.17742     ? 
1 1 1    9   17   43 o   73.821   7.7005   41.466   6.8923  ?    32.463   11.184   46.978   8.7516   65.436   13.198   82.206   7.9371 -16.76944 15.40106     ? 
1 1 1    9   17   44 o   39.148   8.6215   7.6243   6.1281  ?    22.436   9.3646  -3.4691   8.1043   53.697   13.115   24.600   11.194 29.09674 17.24293     ? 
1 1 1    9   17   45 o   29.272   7.5781   2.0996   5.0022  ?  -10.4223   7.7089   11.206   6.5741   20.000   9.6410   38.543   11.695 -18.54327 15.15626     ? 
1 1 1    9   17   46 o   72.505   7.2831   38.438   7.0343  ?    32.888   9.6871   44.628   10.231   66.653   10.836   78.357   9.7347 -11.70451 14.56623     ? 
1 1 1    9   17   47 o   17.574   5.9898  -7.8083   4.0460  ?   -5.4500   6.3997  -9.3784   5.2220   19.852   9.3428   15.297   7.4981 4.555176 11.97959     ? 
1 1 1    9   17   48 o   44.972   8.9124   16.933   5.6118  ?    15.453   7.9957   18.371   7.8783   42.854   12.874   47.089   12.328 -4.235363 17.82483     ? 
1 1 1    9   17   49 o   20.379   6.7071  -3.9014   4.4534  ?   -5.3404   6.7049  -2.7653   5.9574   20.213   9.5282   20.545   9.4423 -0.3321095 13.41427     ? 
1 1 1    9   17   50 o   47.678   8.9099   19.000   6.7671  ?    36.177   10.314   6.0178   8.9668   64.750   12.326   30.606   12.869 34.14455 17.81977     ? 
1 1 1    9   18    0 o  133.307   9.1098  130.378   14.621   90.000   94.369   22.872  155.262   19.014  115.427   15.571  151.186   9.4612 -0.000000 0.000000  0.04 
1 1 1    9   18    1 o  321.383   5.6683  693.548   24.426  173.700  668.478   34.177  719.724   34.922  315.445   8.0776  327.321   7.9543 -11.87622 11.33661  0.93 
1 1 1    9   18    2 o  516.416   7.0720  1792.83   46.297   45.100  1791.98   56.846  1794.50   79.789  516.456   8.2061  516.375   11.520 0.8099365E-01 14.14398  0.91 
1 1 1    9   18    3 o  359.365   6.1284  856.785   28.036  277.600  833.836   34.361  902.489   48.490  352.363   7.2703  366.366   9.8677 -14.00375 12.25676  0.95 
1 1 1    9   18    4 o  345.886   6.1874  811.198   27.131  154.300  826.736   33.483  781.492   46.297  350.870   7.1146  340.902   10.125 9.968536 12.37475  0.94 
1 1 1    9   18    5 f  118.915   6.5402   97.277   10.186  185.400  110.897   13.694   80.411   15.239  128.486   7.9460  109.345   10.390 19.14048 13.08034  0.90 
1 1 1    9   18    6 o  778.410   8.9484  4082.87   88.192  322.600  4087.90  108.205  4072.93  152.216  779.655   10.347  777.165   14.602 2.490784 17.89672  0.94 
1 1 1    9   18    7 o  315.029   6.5270  679.994   26.912  135.000  740.997   35.443  596.938   41.356  332.127   7.9562  297.930   10.349 34.19705 13.05398  0.91 
1 1 1    9   18    8 o  286.763   6.2981  549.135   23.701  275.500  569.411   37.952  536.171   30.345  291.017   9.7228  282.509   8.0082 8.507385 12.59616  0.81 
1 1 1    9   18    9 o  326.231   6.4606  716.205   27.663  299.300  719.097   35.664  711.837   43.830  327.141   8.1278  325.322   10.045 1.818420 12.92115  0.92 
1 1 1    9   18   10 o  380.144   5.5603  968.843   28.065  161.900  955.865   37.032  986.356   43.019  377.210   7.3193  383.079   8.3723 -5.868958 11.12055  0.94 
1 1 1    9   18   11 o  419.504   5.3353  1182.49   30.020  316.000  1177.77   42.455  1187.20   42.455  418.666   7.5602  420.342   7.5301 -1.676086 10.67052  0.95 
1 1 1    9   18   12 f  465.601   5.5375  1456.79   34.581  327.100  1474.29   49.090  1439.56   48.721  468.378   7.8140  462.824   7.8483 5.553497 11.07494  0.97 
1 1 1    9   18   13 o  254.352   4.7503  434.567   16.200  223.800  419.681   22.835  449.652   22.987  249.961   6.8109  258.743   6.6236 -8.782349 9.500571  0.85 
1 1 1    9   18   14 o  424.613   5.7676  1212.41   32.550  193.100  1214.80   43.242  1209.29   49.444  425.165   7.5827  424.061   8.6928 1.103516 11.53524  0.98 
1 1 1    9   18   15 o  445.864   5.4617  1336.45   32.663  149.600  1341.94   46.273  1330.99   46.111  446.778   7.7217  444.950   7.7263 1.827911 10.92340  0.97 
1 1 1    9   18   16 o  410.067   5.3169  1130.55   29.243  256.400  1118.81   41.341  1142.30   41.371  407.932   7.5555  412.201   7.4828 -4.268127 10.63382  0.92 
1 1 1    9   18   17 o  218.568   4.7193  321.026   13.835  243.400  322.601   19.567  319.452   19.565  219.105   6.6582  218.031   6.6900 1.073944 9.438670  0.93 
1 1 1    9   18   18 o  145.804   6.1998  141.649   11.785  ?   149.227   19.281  137.128   14.891  148.827   9.6586  142.781   7.7756 6.045593 12.39957     ? 
1 1 1    9   18   19 o   40.166   7.8065   11.120   4.3537  ?    13.133   6.3756   9.3615   5.9595   43.275   10.969   37.057   11.110 6.217510 15.61293     ? 
1 1 1    9   18   20 o  477.192   7.9936  1539.27   51.163  ?   1548.11   72.624  1530.56   72.088  478.549   11.314  475.835   11.295 2.713745 15.98725     ? 
1 1 1    9   18   21 o  298.372   5.6588  599.548   22.645  ?   603.389   32.296  595.835   31.759  299.305   8.0448  297.439   7.9606 1.866058 11.31765     ? 
1 1 1    9   18   22 o  250.324   6.1845  421.281   20.337  ?   416.296   26.166  428.887   32.324  248.594   7.8472  252.055   9.5610 -3.461166 12.36899     ? 
1 1 1    9   18   23 o  297.731   5.6554  597.663   22.580  ?   613.373   31.988  582.062   31.877  301.648   7.9061  293.813   8.0888 7.835205 11.31082     ? 
1 1 1    9   18   24 o  183.755   5.0710  227.671   12.413  ?   228.610   16.632  226.490   18.651  184.236   6.7304  183.275   7.5870 0.9618835 10.14203     ? 
1 1 1    9   18   25 o  182.878   5.1586  224.559   12.532  ?   232.060   19.232  219.023   16.521  185.461   7.7313  180.294   6.8316 5.166916 10.31718     ? 
1 1 1    9   18   26 o  122.676   5.3348  101.973   8.6392  ?    99.295   13.369  103.894   11.320  121.213   8.2231  124.139   6.7986 -2.925560 10.66955     ? 
1 1 1    9   18   27 f  145.803   4.8573  143.392   9.4988  ?   144.558   13.507  142.251   13.360  146.388   6.8792  145.218   6.8592 1.170486 9.714557     ? 
1 1 1    9   18   28 f   37.887   7.7832   9.9833   4.1918  ?    9.5930   5.9361   10.371   5.9200   37.253   11.070   38.522   10.944 -1.268639 15.56646     ? 
1 1 1    9   18   29 o  164.510   4.8105  182.709   10.607  ?   192.649   15.168  173.195   14.839  168.906   6.6950  160.115   6.9095 8.790939 9.621083     ? 
1 1 1    9   18   30 o  136.210   5.2907  125.263   9.5423  ?   127.745   14.783  123.491   12.493  137.267   8.0294  135.154   6.8917 2.112320 10.58145     ? 
1 1 1    9   18   31 o  117.576   5.0701   93.870   7.9747  ?    87.120   11.370  100.408   11.188  113.353   7.4780  121.798   6.8487 -8.445007 10.14023     ? 
1 1 1    9   18   32 o   31.357   8.3813   5.0281   4.7032  ?    4.9181   5.9237   5.2158   7.7363   29.988   11.102   32.727   12.559 -2.739008 16.76262     ? 
1 1 1    9   18   33 o  106.644   6.0816   77.832   8.6668  ?    70.126   12.241   85.576   12.272  101.246   9.0142  112.042   8.1661 -10.79624 12.16314     ? 
1 1 1    9   18   34 o   40.572   8.5959   10.456   4.9635  ?    7.2535   6.1526   16.426   8.3997   33.489   11.422   47.654   12.848 -14.16425 17.19171     ? 
1 1 1    9   18   35 o   84.078   5.8834   48.133   6.6007  ?    41.756   9.0115   55.514   9.6956   78.041   8.6089   90.114   8.0215 -12.07275 11.76680     ? 
1 1 1    9   18   36 o  101.383   5.6029   70.172   7.5875  ?    69.569   10.256   70.900   11.278  100.984   7.5716  101.782   8.2608 -0.7973938 11.20585     ? 
1 1 1    9   18   37 o  115.652   5.4677   91.206   8.4511  ?    88.362   11.406   94.667   12.584  113.732   7.4771  117.571   7.9796 -3.838974 10.93532     ? 
1 1 1    9   18   38 o  134.665   5.4775  126.246   9.7231  ?   113.862   14.722  135.825   12.949  128.376   8.5502  140.954   6.8490 -12.57788 10.95509     ? 
1 1 1    9   18   39 o   88.122   5.9626   53.056   6.9785  ?    58.423   10.818   49.231   9.1328   91.774   8.7881   84.469   8.0609 7.305336 11.92513     ? 
1 1 1    9   18   40 o   55.021   7.6800   22.126   5.4627  ?    20.030   7.5384   24.445   7.9271   52.116   11.123   57.925   10.593 -5.809399 15.36007     ? 
1 1 1    9   18   41 o   35.484   7.7350   8.7106   4.5051  ?    2.5221   6.6033   14.099   6.1619   27.381   11.236   43.588   10.634 -16.20717 15.47007     ? 
1 1 1    9   18   42 o  104.568   5.9599   75.048   8.2018  ?    83.044   13.162   69.973   10.487  108.740   9.0241  100.395   7.7876 8.344872 11.91982     ? 
1 1 1    9   18   43 o   64.729   7.6940   30.140   6.3755  ?    33.841   10.379   27.897   8.0794   66.980   11.993   62.478   9.6411 4.502132 15.38810     ? 
1 1 1    9   18   44 o   42.093   13.866  -5.4488   19.115  ?   -2.1791   27.162  -8.6570   26.905   43.197   19.963   40.989   19.248 2.207771 27.73111     ? 
1 1 1    9   18   45 o   85.165   6.2324   52.065   7.0898  ?    48.631   10.239   55.229   9.8263   82.161   9.2915   88.169   8.3091 -6.008278 12.46488     ? 
1 1 1    9   18   46 o   24.126   7.5215  -0.4819   4.7659  ?    1.2012   6.8845  -2.0307   6.6042   25.696   11.056   22.556   10.201 3.140163 15.04295     ? 
1 1 1    9   18   47 o   28.552   7.4652   3.4028   4.6232  ?   -5.8945   6.9695   10.709   6.1781   20.467   9.6679   36.637   11.378 -16.17008 14.93046     ? 
1 1 1    9   18   48 o   35.127   8.4974   9.3792   5.0367  ?    13.839   7.2712   5.2650   6.9835   40.789   12.282   29.466   11.746 11.32248 16.99477     ? 
1 1 1    9   18   49 o   33.964   9.0374   9.3572   5.5711  ?    12.377   8.5635   7.1410   7.3356   37.060   13.407   30.868   12.123 6.192617 18.07485     ? 
1 1 1    9   19    0 o  134.159   6.8438  119.642   11.981   90.000   97.055   15.660  151.526   18.606  118.976   9.9747  149.342   9.3733 -0.000000 0.000000  0.45 
1 1 1    9   19    1 o  489.187   5.8135  1601.80   36.910  135.900  1583.43   46.516  1633.02   60.647  485.537   7.1427  492.838   9.1745 -7.300995 11.62706  0.93 
1 1 1    9   19    2 o  468.565   6.4149  1475.97   40.314  301.400  1500.76   57.288  1451.66   56.740  472.465   9.0400  464.665   9.1039 7.800293 12.82977  0.97 
1 1 1    9   19    3 o  115.451   5.9888   90.365   8.8566   66.000   92.288   11.062   86.932   14.781  117.216   7.0362  113.686   9.6930 3.530991 11.97761  0.83 
1 1 1    9   19    4 o  321.039   5.9845  684.011   24.462  129.300  665.663   29.988  720.502   42.291  314.795   7.1023  327.283   9.6339 -12.48782 11.96893  0.97 
1 1 1    9   19    5 o  504.982   7.0004  1709.69   44.816  166.300  1697.38   54.941  1734.16   77.478  502.538   8.1508  507.427   11.384 -4.888947 14.00080  0.96 
1 1 1    9   19    6 o  417.944   6.4957  1170.80   34.455  359.100  1162.52   42.287  1187.16   59.431  415.943   7.5796  419.946   10.551 -4.003357 12.99142  0.96 
1 1 1    9   19    7 o  367.881   6.6086  908.843   32.064  347.900  902.284   41.637  918.400   50.262  366.350   8.4734  369.413   10.144 -3.062836 13.21729  0.76 
1 1 1    9   19    8 o  211.546   5.4575  300.749   15.483  211.200  295.430   21.896  306.070   21.898  209.671   7.7859  213.421   7.6495 -3.749893 10.91492  0.85 
1 1 1    9   19    9 o  538.475   7.6722  1952.28   54.283   83.200  1952.13   70.064  1952.50   85.858  538.664   9.6973  538.286   11.892 0.3779907 15.34436  0.98 
1 1 1    9   19   10 o  364.930   5.4919  893.283   26.614  194.400  907.185   40.749  882.942   35.146  367.349   8.2701  362.510   7.2282 4.838898 10.98371  0.44 
1 1 1    9   19   11 o  163.771   5.3380  180.347   11.720   59.800  175.143   16.649  185.459   16.502  161.422   7.6894  166.121   7.4059 -4.699341 10.67592  0.78 
1 1 1    9   19   12 o  298.731   5.2608  601.488   20.844  164.700  588.681   31.768  611.170   27.621  295.877   8.0050  301.585   6.8282 -5.708618 10.52157  0.25 
1 1 1    9   19   13 o  373.630   5.5413  937.569   27.483  273.000  946.903   42.094  930.635   36.283  375.179   8.3649  372.082   7.2700 3.097076 11.08264  0.96 
1 1 1    9   19   14 o  451.187   5.9351  1373.06   35.527   9.4000  1344.79   54.096  1394.51   47.110  446.981   9.0230  455.392   7.7127 -8.411560 11.87015  0.60 
1 1 1    9   19   15 o  280.251   4.8293  527.897   18.153  ?   529.274   25.690  526.524   25.656  280.616   6.8254  279.886   6.8340 0.7306519 9.658654     ? 
1 1 1    9   19   16 o  392.801   5.6174  1035.01   29.324  ?   1061.49   44.849  1015.23   38.757  397.095   8.4205  388.506   7.4374 8.588593 11.23476     ? 
1 1 1    9   19   17 o  198.351   5.0329  263.692   13.297  ?   256.912   17.686  272.506   20.166  195.460   6.7460  201.243   7.4708 -5.783020 10.06584     ? 
1 1 1    9   19   18 o  446.178   6.3285  1342.20   37.857  ?   1294.82   53.472  1389.82   53.604  438.243   9.0967  454.112   8.8005 -15.86911 12.65697     ? 
1 1 1    9   19   19 o  134.683   4.8496  122.145   8.7387  ?   133.180   12.437  111.384   12.282  140.713   6.5894  128.653   7.1172 12.05948 9.699256     ? 
1 1 1    9   19   20 o  258.206   6.1278  443.356   20.959  ?   488.007   32.861  412.733   27.214  268.940   9.1095  247.472   8.1986 21.46851 12.25562     ? 
1 1 1    9   19   21 o   43.798   6.8568   12.879   4.6053  ?    24.863   6.5993   1.5032   6.4296   60.723   8.1025   26.873   11.064 33.85032 13.71367     ? 
1 1 1    9   19   22 f  199.426   7.1073  264.185   15.721  ?   260.324   17.734  278.355   33.972  196.604   6.7248  202.248   12.523 -5.644104 14.21451     ? 
1 1 1    9   19   23 o  185.575   4.7527  232.008   11.829  ?   230.342   16.785  233.652   16.673  184.907   6.7679  186.242   6.6746 -1.335678 9.505493     ? 
1 1 1    9   19   24 o  168.354   5.1694  191.026   11.553  ?   192.435   17.679  189.976   15.262  168.826   7.8073  167.882   6.7776 0.9437714 10.33879     ? 
1 1 1    9   19   25 o  179.200   6.0485  217.155   14.377  ?   216.411   18.961  218.161   22.051  178.956   7.8994  179.444   9.1617 -0.4880981 12.09703     ? 
1 1 1    9   19   26 o  269.064   5.2443  487.346   18.771  ?   476.692   24.876  501.434   28.605  265.769   6.9783  272.358   7.8302 -6.588745 10.48853     ? 
1 1 1    9   19   27 o  195.372   5.1248  257.268   13.324  ?   252.637   17.690  263.338   20.254  193.432   6.8183  197.312   7.6529 -3.880768 10.24967     ? 
1 1 1    9   19   28 o   49.263   7.6397   17.032   4.8955  ?    19.384   7.3297   15.138   6.5779   52.351   10.797   46.175   10.811 6.175385 15.27936     ? 
1 1 1    9   19   29 o  232.666   5.1978  367.790   16.075  ?   376.129   21.490  357.196   24.222  235.835   6.7936  229.497   7.8686 6.337601 10.39563     ? 
1 1 1    9   19   30 o  158.840   5.3629  172.676   11.228  ?   162.593   17.281  180.041   14.769  154.599   8.3338  163.080   6.7521 -8.480896 10.72579     ? 
1 1 1    9   19   31 o  244.391   5.3069  407.782   17.140  ?   392.443   26.322  419.075   22.585  240.093   8.1736  248.688   6.7708 -8.595016 10.61377     ? 
1 1 1    9   19   32 o   32.323   8.1671   4.5842   4.9360  ?   -1.2171   6.7515   11.246   7.2347   24.586   10.758   40.060   12.291 -15.47437 16.33427     ? 
1 1 1    9   19   33 o   87.903   5.4929   52.704   6.4696  ?    50.377   9.1978   54.983   9.1017   85.942   7.9791   89.864   7.5512 -3.921684 10.98573     ? 
1 1 1    9   19   34 o   83.461   6.0406   48.284   6.6557  ?    51.291   8.8510   44.372   10.097   86.673   7.6135   80.248   9.3803 6.425064 12.08117     ? 
1 1 1    9   19   35 o   31.360   8.0384   5.8084   4.3619  ?    6.3343   6.0127   5.2241   6.3374   31.938   11.270   30.782   11.465 1.156054 16.07687     ? 
1 1 1    9   19   36 o   75.694   6.2439   39.658   6.3070  ?    42.351   8.7101   36.690   9.1446   78.532   8.2690   72.856   9.3578 5.676254 12.48782     ? 
1 1 1    9   19   37 o   62.374   7.1545   26.904   5.7592  ?    34.839   8.8854   21.156   7.5630   70.765   9.3613   53.983   10.822 16.78150 14.30897     ? 
1 1 1    9   19   38 o  106.213   5.7904   78.098   8.1663  ?    76.643   12.384   79.217   10.863  105.102   8.7847  107.324   7.5461 -2.221222 11.58074     ? 
1 1 1    9   19   39 f   35.254   8.3772   8.3834   4.7867  ?    5.5731   6.6583   11.389   6.8862   31.117   11.720   39.391   11.973 -8.274530 16.75443     ? 
1 1 1    9   19   40 o  115.238   5.3252   92.062   8.2295  ?    93.203   11.781   90.974   11.501  115.912   7.5774  114.564   7.4843 1.347885 10.65042     ? 
1 1 1    9   19   41 o   78.973   6.6118   43.482   6.8881  ?    46.583   10.905   41.424   8.8848   80.998   10.038   76.948   8.6085 4.050560 13.22351     ? 
1 1 1    9   19   42 o   25.733   7.6063   1.7600   4.3624  ?    0.7798   6.8005   2.4454   5.6865   25.764   11.034   25.702   10.473 0.6228447E-01 15.21256     ? 
1 1 1    9   19   43 o   30.176   9.2072   1.4550   6.2025  ?    3.2437   11.614   0.7413   7.3364   33.842   14.454   26.509   11.409 7.332973 18.41434     ? 
1 1 1    9   19   44 o   47.618   9.3186   17.505   6.7131  ?    27.723   9.7532   8.3067   9.2541   59.539   12.606   35.697   13.728 23.84173 18.63729     ? 
1 1 1    9   19   45 o   82.580   7.3900   52.212   7.9218  ?    58.560   10.510   43.863   12.054   89.844   8.7217   75.315   11.932 14.52938 14.77993     ? 
1 1 1    9   19   46 o   57.409   9.4002   31.267   7.3926  ?    38.408   8.9764   16.213   13.033   71.943   9.3023   42.875   16.338 29.06798 18.80037     ? 
1 1 1    9   19   47 o   31.278   8.1617   6.1478   4.8491  ?    11.411   6.9988   1.2891   6.7246   37.381   12.170   25.174   10.878 12.20752 16.32331     ? 
1 1 1    9   19   48 f   30.799   8.5473   7.0298   5.1811  ?    5.8004   7.6892   8.0521   7.0119   29.726   12.153   31.872   12.022 -2.145433 17.09454     ? 
1 1 1    9   20    0 o  690.510   9.5757  3210.86   88.602   90.000  3252.61  126.445  3170.59  124.188  694.916   13.577  686.103   13.507 0.000000 0.000000  1.00 
1 1 1    9   20    1 o  351.776   5.2255  832.559   23.814  180.800  835.706   30.045  827.240   39.057  352.758   6.3499  350.793   8.3008 1.964630 10.45107  0.96 
1 1 1    9   20    2 o  747.296   7.6946  3764.16   76.344  247.200  3785.43  101.187  3736.06  116.322  749.972   10.059  744.619   11.647 5.352661 15.38921  0.98 
1 1 1    9   20    3 o  234.859   6.1269  371.541   18.964   88.100  374.400   24.680  367.419   29.634  236.023   7.7958  233.694   9.4541 2.328659 12.25375  0.97 
1 1 1    9   20    4 o  312.042   6.3204  651.459   26.026   77.500  636.389   33.718  673.671   40.935  307.674   8.1703  316.409   9.6455 -8.734436 12.64081  0.95 
1 1 1    9   20    5 o  363.634   6.6625  898.899   31.811  285.200  939.354   41.527  841.447   49.488  373.775   8.2832  353.494   10.438 20.28091 13.32492  0.94 
1 1 1    9   20    6 o  530.321   7.2096  1895.20   48.495  226.400  1897.93   59.610  1889.86   83.394  531.241   8.3657  529.400   11.744 1.841370 14.41922  0.96 
1 1 1    9   20    7 o  426.009   6.9320  1220.29   38.926  157.200  1212.90   50.503  1231.12   61.098  424.576   8.8682  427.443   10.657 -2.867279 13.86405  0.84 
1 1 1    9   20    8 o  230.611   5.7163  354.094   16.832  321.500  346.283   20.722  369.243   28.858  227.005   6.8058  234.218   9.1860 -7.213135 11.43253  0.91 
1 1 1    9   20    9 o  183.302   5.7961  221.193   13.318  205.700  212.972   16.041  239.439   23.896  178.025   6.7176  188.580   9.4474 -10.55464 11.59222  0.53 
1 1 1    9   20   10 o   65.721   5.8231   28.294   4.7640   14.500   27.095   5.6967   31.085   8.6886   63.498   6.6886   67.943   9.5341 -4.445110 11.64628  0.55 
1 1 1    9   20   11 o  351.043   5.0416  828.390   23.736  359.400  812.904   33.495  844.012   33.642  347.741   7.1812  354.344   7.0782 -6.603271 10.08324  0.94 
1 1 1    9   20   12 o  118.380   4.7982   94.189   7.6161  ?    90.866   10.710   97.588   10.833  116.265   6.8675  120.495   6.7028 -4.230545 9.596404     ? 
1 1 1    9   20   13 o  300.074   4.8747  605.477   19.619  ?   596.576   27.742  614.382   27.748  297.862   6.9438  302.286   6.8437 -4.423615 9.749496     ? 
1 1 1    9   20   14 o  343.539   5.0352  793.881   23.201  ?   797.452   32.837  790.321   32.786  344.312   7.1103  342.766   7.1313 1.545959 10.07036     ? 
1 1 1    9   20   15 o  172.500   4.9634  198.739   11.421  ?   187.248   15.220  213.549   17.279  166.851   6.8010  178.150   7.2312 -11.29930 9.926888     ? 
1 1 1    9   20   16 o  187.179   5.3262  235.894   13.369  ?   242.127   18.906  229.661   18.906  189.662   7.4318  184.696   7.6317 4.965622 10.65248     ? 
1 1 1    9   20   17 o  207.596   5.1326  292.129   14.104  ?   304.234   18.730  276.276   21.434  212.667   6.5662  202.525   7.8903 10.14278 10.26513     ? 
1 1 1    9   20   18 o  150.164   5.5755  151.992   11.221  ?   150.697   16.162  153.198   15.590  149.531   8.0584  150.798   7.7077 -1.267502 11.15107     ? 
1 1 1    9   20   19 o  108.099   5.5586   79.173   8.0157  ?    87.244   11.220   70.759   11.456  113.790   7.3513  102.409   8.3398 11.38125 11.11729     ? 
1 1 1    9   20   20 f  124.588   7.0228  107.424   11.440  ?   130.189   15.839   82.594   16.541  138.852   8.5044  110.323   11.178 28.52934 14.04567     ? 
1 1 1    9   20   21 o  176.147   4.8017  209.124   11.340  ?   212.807   15.912  205.323   16.166  177.738   6.6747  174.557   6.9047 3.180176 9.603444     ? 
1 1 1    9   20   22 o  108.381   5.6432   80.698   8.0222  ?    87.478   10.591   71.571   12.288  113.907   6.9318  102.855   8.9068 11.05207 11.28634     ? 
1 1 1    9   20   23 o  339.287   5.8516  778.755   26.618  ?   756.090   37.767  801.127   37.521  334.329   8.4219  344.244   8.1262 -9.914673 11.70315     ? 
1 1 1    9   20   24 o  201.882   5.7210  274.188   14.691  ?   280.155   25.258  271.138   18.059  203.272   9.2638  200.492   6.7156 2.779999 11.44192     ? 
1 1 1    9   20   25 o   72.211   5.9999   35.109   5.7758  ?    37.274   8.7582   33.443   7.6833   74.140   8.8072   70.282   8.1504 3.857826 11.99985     ? 
1 1 1    9   20   26 o  219.207   4.8063  324.741   14.121  ?   309.973   19.946  339.579   19.994  214.174   6.9434  224.240   6.6476 -10.06555 9.612544     ? 
1 1 1    9   20   27 o  180.355   4.7803  220.013   11.557  ?   213.043   16.443  226.816   16.246  177.500   6.9064  183.211   6.6110 -5.710632 9.560501     ? 
1 1 1    9   20   28 o   89.322   5.2822   54.097   6.3282  ?    54.431   8.9986   53.769   8.9011   89.592   7.4882   89.051   7.4521 0.5413818 10.56444     ? 
1 1 1    9   20   29 o  132.849   4.9120  119.585   8.7504  ?   123.351   12.444  115.901   12.307  134.932   6.8757  130.766   7.0168 4.165604 9.824011     ? 
1 1 1    9   20   30 o  155.861   4.8904  165.004   10.203  ?   152.849   14.410  177.223   14.449  150.034   7.1608  161.689   6.6623 -11.65410 9.780746     ? 
1 1 1    9   20   31 o  237.445   5.3306  386.298   16.710  ?   367.615   25.660  400.057   22.020  232.088   8.2428  242.802   6.7614 -10.71368 10.66118     ? 
1 1 1    9   20   32 o   70.903   10.371   37.038   9.4329  ?    35.773   14.547   37.956   12.391   69.333   15.972   72.473   13.235 -3.139923 20.74258     ? 
1 1 1    9   20   33 o  169.573   5.2916  194.671   11.920  ?   185.727   15.657  207.000   18.383  165.133   7.0690  174.012   7.8762 -8.879150 10.58325     ? 
1 1 1    9   20   34 o  146.873   6.1359  153.044   11.352  ?   165.089   14.194  131.667   18.910  155.806   6.7922  137.941   10.221 17.86508 12.27172     ? 
1 1 1    9   20   35 o  212.752   5.1856  306.909   14.709  ?   285.776   19.543  334.523   22.340  204.497   7.1251  221.008   7.5363 -16.51094 10.37128     ? 
1 1 1    9   20   36 o   30.613   8.0630   5.2973   4.3850  ?    6.0249   6.7823   4.7748   5.7479   32.047   11.876   29.179   10.909 2.867657 16.12596     ? 
1 1 1    9   20   37 o   37.909   8.3312   9.9796   4.6621  ?    12.696   7.2286   8.0447   6.1005   41.602   12.177   34.215   11.373 7.387321 16.66232     ? 
1 1 1    9   20   38 o  127.016   6.2608  115.395   10.119  ?   121.858   12.709  104.205   16.723  132.920   7.1286  121.112   10.294 11.80812 12.52168     ? 
1 1 1    9   20   39 o   91.797   6.1617   59.268   7.5255  ?    60.841   10.118   57.320   11.259   93.448   8.0722   90.147   9.3115 3.300621 12.32335     ? 
1 1 1    9   20   40 o   25.979   7.7076  -1.4520   5.1106  ?   -9.5239   7.3753   6.0037   7.0882   19.962   9.5724   31.996   12.083 -12.03408 15.41528     ? 
1 1 1    9   20   41 o   40.153   9.0984   12.036   5.6929  ?    15.513   8.0039   8.4772   8.0987   44.797   12.724   35.508   13.008 9.289192 18.19683     ? 
1 1 1    9   20   42 f   36.510   8.8800   9.6205   5.2331  ?    9.6452   7.9509   9.6017   6.9508   36.765   12.961   36.256   12.142 0.5087242 17.76003     ? 
1 1 1    9   20   43 o   77.824   6.9182   42.576   7.1004  ?    53.437   11.329   35.549   9.1123   85.682   9.8573   69.967   9.7099 15.71572 13.83648     ? 
1 1 1    9   20   44 o   67.517   8.4524   35.574   7.4876  ?    33.655   10.551   37.520   10.628   64.883   12.578   70.151   11.295 -5.267990 16.90472     ? 
1 1 1    9   20   45 o   25.575   7.7713   0.9616   4.9349  ?    4.0710   6.8674  -2.3584   7.0963   28.217   11.505   22.932   10.451 5.285419 15.54256     ? 
1 1 1    9   20   46 o   32.766   8.6850   7.6738   5.2562  ?    10.334   7.4559   5.0458   7.4111   35.895   12.559   29.636   12.000 6.259127 17.37007     ? 
1 1 1    9   20   47 o   40.691   8.3155   12.666   5.6660  ?    25.585   8.5582   2.5847   7.5602   54.730   11.990   26.652   11.526 28.07845 16.63110     ? 
1 1 1    9   21    0 o   96.206   9.6799   61.906   10.075   90.000   58.228   11.513   73.939   20.823   91.608   9.6117  100.804   16.805 -0.000000 0.000000  1.00 
1 1 1    9   21    1 o  800.434   8.0547  4313.57   85.557  113.300  4266.91  112.777  4376.84  131.320  795.665   10.567  805.203   12.159 -9.537354 16.10941  0.98 
1 1 1    9   21    2 o  395.686   5.3899  1050.38   27.663  286.300  1043.51   34.875  1062.03   45.427  394.075   6.5980  397.297   8.5246 -3.222107 10.77975  0.97 
1 1 1    9   21    3 o  263.145   5.1421  468.293   17.870  194.600  482.707   23.515  448.594   27.491  268.026   6.5411  258.264   7.9360 9.761444 10.28430  0.87 
1 1 1    9   21    4 o  205.324   6.1328  285.128   16.637  107.700  292.520   21.886  275.009   25.606  208.557   7.8237  202.090   9.4465 6.467178 12.26564  0.36 
1 1 1    9   21    5 o  478.991   7.2734  1548.50   45.889   24.000  1558.48   59.632  1534.00   71.859  481.112   9.2408  476.869   11.235 4.243195 14.54678  0.97 
1 1 1    9   21    6 o  248.225   6.8063  414.450   22.605  ?   456.811   32.616  375.294   31.358  260.445   9.3366  236.005   9.9062 24.44083 13.61268     ? 
1 1 1    9   21    7 o  452.819   6.7484  1380.35   38.773  ?   1378.20   47.642  1384.58   66.722  452.628   7.8474  453.009   10.981 -0.3816528 13.49670     ? 
1 1 1    9   21    8 f  319.586   7.7118  688.141   24.578  ?   687.576   26.910  690.984   60.349  319.861   6.2724  319.311   14.091 0.5491638 15.42365     ? 
1 1 1    9   21    9 o  228.405   7.6835  360.128   16.846  ?   363.679   18.333  340.864   42.695  232.642   5.8751  224.169   14.200 8.473007 15.36709     ? 
1 1 1    9   21   10 o  198.863   5.4668  259.711   13.125  ?   251.757   15.383  280.997   25.164  193.547   5.9254  204.178   9.1887 -10.63022 10.93357     ? 
1 1 1    9   21   11 o  233.613   5.0665  365.306   15.743  ?   353.444   20.809  381.182   24.074  229.241   6.7676  237.984   7.5418 -8.743149 10.13304     ? 
1 1 1    9   21   12 o  262.150   5.7255  460.075   19.172  ?   453.875   23.661  471.928   32.714  259.759   6.7911  264.541   9.2198 -4.782104 11.45092     ? 
1 1 1    9   21   13 o  452.200   6.6935  1381.46   38.420  ?   1385.20   47.282  1374.18   65.913  453.547   7.7723  450.853   10.900 2.694336 13.38699     ? 
1 1 1    9   21   14 o  109.360   5.2036   80.446   7.5974  ?    79.808   10.244   81.226   11.327  108.898   7.0131  109.823   7.6893 -0.9248505 10.40712     ? 
1 1 1    9   21   15 o  255.639   4.7926  439.811   16.433  ?   438.692   23.231  440.931   23.249  255.313   6.7837  255.965   6.7717 -0.6525879 9.585116     ? 
1 1 1    9   21   16 o  221.682   5.3789  331.186   15.994  ?   332.424   22.646  329.954   22.591  222.095   7.6020  221.268   7.6117 0.8279572 10.75777     ? 
1 1 1    9   21   17 o  284.907   5.5786  547.547   21.317  ?   549.014   30.021  546.054   30.275  285.301   7.8451  284.513   7.9333 0.7885437 11.15719     ? 
1 1 1    9   21   18 o  285.989   6.2465  549.771   23.514  ?   567.612   37.265  537.968   30.310  289.630   9.5926  282.347   8.0036 7.283600 12.49299     ? 
1 1 1    9   21   19 o   27.796   6.9454   4.3603   3.2605  ?    6.0323   4.8298   2.9603   4.4196   30.579   10.117   25.012   9.5180 5.566952 13.89087     ? 
1 1 1    9   21   20 o  123.354   5.9906  103.788   9.3749  ?   105.749   11.582  100.062   15.965  125.230   6.8953  121.479   9.7980 3.750504 11.98112     ? 
1 1 1    9   21   21 o  153.864   5.4853  159.948   11.317  ?   165.191   16.063  154.781   15.946  156.382   7.6580  151.346   7.8554 5.035889 10.97051     ? 
1 1 1    9   21   22 f  214.736   5.1600  312.689   14.669  ?   302.775   22.438  320.090   19.386  211.623   7.9048  217.849   6.6346 -6.225494 10.32007     ? 
1 1 1    9   21   23 o   40.729   7.4259   11.800   4.1513  ?    8.8526   5.9875   14.529   5.7606   36.070   11.201   45.388   9.7530 -9.318031 14.85172     ? 
1 1 1    9   21   24 o  142.885   5.1375  138.567   9.7490  ?   134.186   14.731  141.981   13.004  140.778   7.8013  144.992   6.6869 -4.214355 10.27494     ? 
1 1 1    9   21   25 o  138.845   4.8439  130.267   9.0190  ?   133.668   12.910  127.025   12.605  140.615   6.8450  137.075   6.8557 3.540359 9.687886     ? 
1 1 1    9   21   26 o  124.098   4.9428  104.362   8.2189  ?   101.256   11.775  107.313   11.478  122.264   7.1800  125.933   6.7949 -3.669228 9.885530     ? 
1 1 1    9   21   27 o  281.407   4.9539  536.532   18.697  ?   546.263   26.627  527.068   26.259  283.930   6.9919  278.885   7.0200 5.044708 9.907881     ? 
1 1 1    9   21   28 o  377.416   5.9656  974.369   29.877  ?   947.435   45.332  995.053   39.725  372.303   9.0779  382.528   7.7425 -10.22476 11.93121     ? 
1 1 1    9   21   29 o   92.291   5.4386   58.035   6.7273  ?    56.099   9.5820   59.917   9.4470   90.739   7.8729   93.843   7.5053 -3.103981 10.87714     ? 
1 1 1    9   21   30 f  233.241   4.8468  369.480   15.161  ?   363.712   21.482  375.205   21.400  231.398   6.9212  235.083   6.7869 -3.684708 9.693577     ? 
1 1 1    9   21   31 f   36.404   8.0756   9.0282   4.2464  ?    9.8379   7.1799   8.5927   5.2661   37.858   12.327   34.949   10.436 2.909016 16.15111     ? 
1 1 1    9   21   32 o   65.336   7.7152   32.049   6.2073  ?    17.756   8.9654   45.210   8.6027   49.317   13.264   81.354   7.8837 -32.03756 15.43040     ? 
1 1 1    9   21   33 o   85.548   9.3080   52.699   8.3001  ?    52.810   9.3305   52.278   18.170   87.828   7.9204   83.267   16.847 4.560226 18.61608     ? 
1 1 1    9   21   34 o  139.662   5.5716  135.965   10.209  ?   144.932   13.414  123.624   15.737  145.622   6.8676  133.702   8.7754 11.91989 11.14326     ? 
1 1 1    9   21   35 o   52.175   8.3670   19.321   5.9939  ?    11.800   8.0680   28.586   8.9543   40.590   13.054   63.759   10.470 -23.16932 16.73409     ? 
1 1 1    9   21   36 o   76.579   7.1548   41.519   7.2852  ?    43.427   9.8406   39.206   10.837   78.817   9.3085   74.342   10.868 4.474518 14.30957     ? 
1 1 1    9   21   37 o  103.212   5.4509   73.932   7.5441  ?    73.007   10.744   74.832   10.595  102.528   7.8129  103.896   7.6031 -1.367744 10.90173     ? 
1 1 1    9   21   38 o  117.594   5.7056   96.003   8.9414  ?    93.883   11.933   98.718   13.502  116.338   7.6472  118.850   8.4697 -2.512299 11.41119     ? 
1 1 1    9   21   39 o   86.508   5.8433   52.506   6.7482  ?    47.536   9.6360   57.289   9.4535   82.271   8.7323   90.745   7.7669 -8.474022 11.68659     ? 
1 1 1    9   21   40 o   79.334   6.6825   44.915   7.1062  ?    47.111   10.248   42.882   9.8621   81.221   9.4071   77.447   9.4938 3.774185 13.36508     ? 
1 1 1    9   21   41 o   24.206   7.1552  -1.6919   4.2456  ?    5.9553   6.5532  -7.2234   5.5734   31.054   11.641   17.358   8.3234 13.69527 14.31033     ? 
1 1 1    9   21   42 o   58.623   7.5964   26.032   5.7996  ?    23.448   8.4509   28.332   7.9736   54.845   11.835   62.401   9.5265 -7.555893 15.19284     ? 
1 1 1    9   21   43 o   38.302   8.0779   12.060   5.7771  ?   -6.0010   10.688   19.515   6.8667   26.269   12.270   50.334   10.510 -24.06555 16.15570     ? 
1 1 1    9   21   44 o   29.529   8.5019   4.6960   5.2260  ?    5.6227   8.1400   4.0462   6.8163   30.970   12.564   28.088   11.458 2.881969 17.00383     ? 
1 1 1    9   21   45 o   43.466   10.697   15.977   7.3505  ?    12.959   9.0678   21.760   12.553   39.165   13.838   47.767   16.315 -8.601681 21.39338     ? 
1 1 1    9   21   46 o   29.426   8.2247   5.9662   4.8668  ?    3.9981   6.9551   7.8543   6.8124   27.311   11.398   31.541   11.860 -4.229555 16.44931     ? 
1 1 1    9   22    0 o   25.521   10.003   5.6739   4.1342  ?    4.4383   10.742   5.8888   4.4792   26.646   16.173   24.396   11.777 0.000000 0.000000     ? 
1 1 1    9   22    1 o  115.484   5.7879   92.677   8.5005  ?   100.207   10.725   79.957   13.940  122.078   6.5502  108.890   9.5443 13.18851 11.57578     ? 
1 1 1    9   22    2 o  594.563   9.6344  2391.55   57.337  ?   2388.56   62.848  2406.43  140.017  595.669   7.8662  593.457   17.590 2.211975 19.26886     ? 
1 1 1    9   22    3 o  116.479   8.6749  110.532   9.3507  ?   120.415   10.357   66.943   21.749  133.860   5.7683   99.099   16.363 34.76130 17.34972     ? 
1 1 1    9   22    4 o  398.846   8.0240  1085.20   30.162  ?   1089.27   32.649  1061.48   78.784  402.557   6.0468  395.134   14.865 7.423706 16.04793     ? 
1 1 1    9   22    5 o   76.044   5.9784   30.559   4.9034  ?    25.872   5.3575   54.742   12.170   62.030   6.4393   90.059   10.075 -28.02908 11.95675     ? 
1 1 1    9   22    6 o  301.874   5.9716  612.598   22.884  ?   609.761   28.112  618.173   39.399  301.061   6.9616  302.687   9.7045 -1.625427 11.94322     ? 
1 1 1    9   22    7 o   23.995   6.8126   1.6060   2.6250  ?    1.2473   2.8782   3.3795   6.4001   19.002   7.5517   28.987   11.341 -9.985424 13.62520     ? 
1 1 1    9   22    8 o  329.760   8.0070  773.047   24.363  ?   788.323   26.376  684.305   63.572  342.470   5.7421  317.049   14.949 25.42038 16.01401     ? 
1 1 1    9   22    9 o  230.671   5.8318  365.668   16.802  ?   379.183   20.550  338.417   29.180  237.439   6.4526  223.904   9.7162 13.53448 11.66368     ? 
1 1 1    9   22   10 o  402.353   6.2675  1101.50   30.523  ?   1114.66   36.209  1069.18   56.734  407.040   6.6322  397.666   10.637 9.374603 12.53492     ? 
1 1 1    9   22   11 o  382.928   6.0636  976.490   28.197  ?   960.090   33.285  1018.17   53.065  377.745   6.5694  388.111   10.194 -10.36691 12.12714     ? 
1 1 1    9   22   12 o  456.366   5.9593  1408.32   36.135  ?   1431.59   48.151  1378.32   54.674  460.883   7.7892  451.848   9.0211 9.035248 11.91858     ? 
1 1 1    9   22   13 o  183.040   4.9714  224.169   12.140  ?   211.908   16.194  239.900   18.344  177.390   6.8062  188.691   7.2479 -11.30084 9.942705     ? 
1 1 1    9   22   14 o  192.333   5.8852  250.364   14.919  ?   253.343   19.445  246.099   23.263  193.848   7.4784  190.817   9.0892 3.031219 11.77034     ? 
1 1 1    9   22   15 o  214.629   5.9194  310.666   16.765  ?   308.900   21.807  313.218   26.214  214.013   7.5968  215.245   9.0799 -1.232025 11.83871     ? 
1 1 1    9   22   16 o  360.125   6.5245  875.478   30.944  ?   867.372   40.047  887.490   48.750  358.350   8.3317  361.900   10.043 -3.550232 13.04903     ? 
1 1 1    9   22   17 o   71.470   5.6559   34.012   5.3632  ?    27.760   7.1660   41.973   8.0867   64.087   8.3364   78.852   7.6460 -14.76506 11.31183     ? 
1 1 1    9   22   18 o  215.047   5.1620  313.620   14.679  ?   302.865   22.531  321.551   19.348  211.704   7.9346  218.391   6.6050 -6.686783 10.32396     ? 
1 1 1    9   22   19 o  132.540   5.8941  117.244   9.8957  ?   123.680   17.286  114.107   12.069  135.031   9.5442  130.049   6.9189 4.981979 11.78824     ? 
1 1 1    9   22   20 o  317.600   5.8330  682.581   24.833  ?   714.915   35.376  651.167   34.869  325.061   8.1137  310.138   8.3822 14.92252 11.66591     ? 
1 1 1    9   22   21 o  178.361   5.9815  212.481   14.138  ?   196.710   18.367  235.411   22.146  170.450   8.0337  186.272   8.8641 -15.82246 11.96290     ? 
1 1 1    9   22   22 o   64.833   5.9090   28.658   5.1012  ?    32.374   7.1827   24.875   7.2462   69.148   7.7443   60.518   8.9270 8.630341 11.81796     ? 
1 1 1    9   22   23 o  186.555   4.7577  235.243   11.905  ?   237.887   16.848  232.607   16.823  187.609   6.6953  185.501   6.7614 2.108078 9.515456     ? 
1 1 1    9   22   24 o  254.561   4.8404  438.544   16.526  ?   445.868   23.467  431.338   23.276  256.679   6.8162  252.442   6.8743 4.236664 9.680722     ? 
1 1 1    9   22   25 o   78.160   5.6543   41.888   5.8565  ?    34.748   8.3235   48.888   8.2417   71.411   8.6900   84.909   7.2367 -13.49763 11.30861     ? 
1 1 1    9   22   26 o  152.812   4.8592  158.347   9.9570  ?   156.153   14.182  160.480   13.983  151.744   6.9677  153.879   6.7749 -2.134689 9.718405     ? 
1 1 1    9   22   27 o  274.161   4.9327  510.422   18.135  ?   498.777   25.663  522.037   25.631  270.996   7.0602  277.326   6.8906 -6.329437 9.865433     ? 
1 1 1    9   22   28 o  166.852   4.8174  188.950   10.780  ?   191.240   15.395  186.747   15.100  167.836   6.8385  165.867   6.7871 1.968094 9.634796     ? 
1 1 1    9   22   29 o  212.657   5.5841  308.767   15.923  ?   299.989   22.211  318.051   22.840  209.547   7.9023  215.768   7.8919 -6.221268 11.16822     ? 
1 1 1    9   22   30 o  158.739   5.2772  170.601   11.123  ?   163.361   14.599  180.620   17.173  154.906   7.0264  162.572   7.8756 -7.666946 10.55436     ? 
1 1 1    9   22   31 o   58.163   8.6362   26.883   6.0667  ?    17.555   11.159   30.796   7.2283   49.225   15.292   67.101   8.0312 -17.87608 17.27248     ? 
1 1 1    9   22   32 o   24.484   6.9443   0.6033   3.8453  ?   -4.4366   5.5147   5.3724   5.3645   19.288   8.9426   29.680   10.627 -10.39166 13.88863     ? 
1 1 1    9   22   33 o  113.108   8.3629   91.584   10.069  ?    92.044   11.284   89.788   22.308  115.831   7.2629  110.386   15.067 5.444504 16.72577     ? 
1 1 1    9   22   34 o   97.503   5.6845   65.267   7.3844  ?    68.564   11.212   62.742   9.8134   99.540   8.3976   95.467   7.6638 4.073708 11.36896     ? 
1 1 1    9   22   35 f   67.853   6.8375   31.989   5.9721  ?    41.775   9.1756   24.795   7.8664   77.317   8.8478   58.388   10.427 18.92887 13.67505     ? 
1 1 1    9   22   36 o   54.872   7.3897   22.072   5.2177  ?    22.284   7.7787   21.899   7.0351   54.903   10.947   54.841   9.9295 0.6214142E-01 14.77941     ? 
1 1 1    9   22   37 o   21.408   6.7430  -2.7522   4.1135  ?   -7.1552   5.9995   1.1539   5.6509   18.449   8.7885   24.367   10.229 -5.917711 13.48608     ? 
1 1 1    9   22   38 o   80.317   5.8984   45.273   6.3454  ?    45.409   9.2223   45.151   8.7441   80.338   8.5585   80.297   8.1188 0.4048920E-01 11.79671     ? 
1 1 1    9   22   39 o   30.572   7.4884  -4.9272   4.4341  ?    17.498   8.7696 -12.6294   5.1394   47.257   13.283   13.887   6.9187 33.36913 14.97676     ? 
1 1 1    9   22   40 o   69.425   9.7388   37.810   8.7449  ?    39.251   12.610   36.475   12.138   70.718   13.790   68.133   13.756 2.585022 19.47765     ? 
1 1 1    9   22   41 o   29.310   8.0089   5.1294   4.4589  ?    5.3079   6.5883   4.9786   6.0568   29.786   11.547   28.834   11.101 0.9516029 16.01777     ? 
1 1 1    9   22   42 o   78.362   6.6109   44.796   6.8048  ?    34.066   9.2604   57.391   10.033   67.553   10.220   89.172   8.3881 -21.61963 13.22176     ? 
1 1 1    9   22   43 o   37.263   9.4773   9.6913   5.5910  ?    16.723   10.508   6.9143   6.6033   43.333   14.923   31.193   11.687 12.14017 18.95459     ? 
1 1 1    9   22   44 o   47.237   8.7351   18.712   5.6061  ?    17.598   8.0407   19.766   7.8204   45.578   12.686   48.896   12.011 -3.317585 17.47029     ? 
1 1 1    9   22   45 o   38.748   10.160   11.694   6.2568  ?    8.2797   7.2118   22.085   12.581   32.103   12.172   45.393   16.272 -13.29044 20.32069     ? 
1 1 1    9   23    0 o  332.152   7.0724  743.065   31.411  ?   706.587   43.293  783.614   45.645  323.540   9.9978  340.765   10.006 -0.000000 0.000000     ? 
1 1 1    9   23    1 o  533.150   6.3337  1912.17   44.851  ?   1880.18   59.202  1955.26   68.715  528.133   8.3573  538.167   9.5194 -10.03381 12.66739     ? 
1 1 1    9   23    2 o  168.996   4.8032  191.468   10.494  ?   189.519   13.156  194.876   17.398  167.893   5.8423  170.099   7.6257 -2.205719 9.606437     ? 
1 1 1    9   23    3 o  394.354   5.3798  1041.59   27.551  ?   1024.40   34.716  1070.85   45.284  390.186   6.6333  398.522   8.4717 -8.335754 10.75968     ? 
1 1 1    9   23    4 o   99.417   5.4715   67.145   7.2127  ?    71.049   9.6791   62.270   10.816  102.734   7.0242   96.100   8.3911 6.633888 10.94302     ? 
1 1 1    9   23    5 o  257.923   6.0208  443.565   20.402  ?   424.628   26.084  473.409   32.745  251.038   7.7466  264.808   9.2192 -13.77005 12.04169     ? 
1 1 1    9   23    6 o  331.565   6.0697  741.210   25.399  ?   740.255   31.047  743.141   44.166  331.577   6.9808  331.553   9.9314 0.2389526E-01 12.13938     ? 
1 1 1    9   23    7 o  246.212   7.7017  406.883   21.806  ?   403.323   25.018  418.140   44.484  244.624   7.6249  247.800   13.384 -3.176315 15.40336     ? 
1 1 1    9   23    8 o  224.513   5.6979  338.092   16.108  ?   334.465   19.601  345.639   28.272  222.889   6.5565  226.137   9.3209 -3.247787 11.39587     ? 
1 1 1    9   23    9 o   35.179   8.0304   8.3339   4.2992  ?    9.7473   5.2763   5.5416   7.4160   37.353   10.230   33.005   12.381 4.348793 16.06080     ? 
1 1 1    9   23   10 o  151.449   5.0879  155.818   10.097  ?   160.742   13.077  148.549   15.889  154.522   6.3096  148.377   7.9835 6.145172 10.17579     ? 
1 1 1    9   23   11 o  211.144   5.5484  297.378   14.131  ?   293.071   16.615  308.636   26.862  208.684   5.9360  213.604   9.3757 -4.919983 11.09684     ? 
1 1 1    9   23   12 o  224.854   5.4007  341.120   16.287  ?   344.803   22.984  337.405   23.083  226.083   7.5794  223.625   7.6956 2.458450 10.80138     ? 
1 1 1    9   23   13 o  241.109   6.0145  393.082   19.117  ?   393.730   24.859  392.143   29.907  241.528   7.6735  240.691   9.2637 0.8367615 12.02907     ? 
1 1 1    9   23   14 o  115.217   5.4561   89.616   8.4301  ?    87.332   11.805   91.993   12.043  113.717   7.7396  116.717   7.6924 -3.000015 10.91211     ? 
1 1 1    9   23   15 o   84.204   5.1416   47.948   5.7927  ?    44.238   8.2133   51.619   8.1711   80.935   7.5659   87.473   6.9643 -6.537964 10.28319     ? 
1 1 1    9   23   16 o   34.825   7.0618   8.3965   3.7187  ?    3.8817   5.5285   12.127   5.0256   28.151   10.661   41.498   9.2634 -13.34731 14.12365     ? 
1 1 1    9   23   17 o  211.179   8.1814  309.747   19.118  ?   294.777   40.317  314.089   21.715  206.757   14.538  215.601   7.5089 -8.844757 16.36276     ? 
1 1 1    9   23   18 o   40.621   9.8181   10.887   4.9135  ?    0.8514   16.340   11.885   5.1519   40.223   17.161   41.020   9.5434 -0.7975464 19.63617     ? 
1 1 1    9   23   19 o  102.385   5.9887   71.096   8.2228  ?    71.402   11.535   70.781   11.725  102.621   8.3800  102.150   8.5578 0.4708557 11.97749     ? 
1 1 1    9   23   20 o   40.419   9.4020   10.743   5.0117  ?    11.259   5.4921   8.1712   12.253   39.879   10.221   40.959   15.784 -1.080151 18.80394     ? 
1 1 1    9   23   21 o  176.579   5.8449  216.813   13.039  ?   228.351   16.206  195.631   21.958  183.802   6.5736  169.356   9.6665 14.44531 11.68990     ? 
1 1 1    9   23   22 o  104.846   5.2933   74.273   7.4205  ?    71.197   10.029   77.995   11.031  102.485   7.2954  107.207   7.6714 -4.721458 10.58652     ? 
1 1 1    9   23   23 o  104.836   6.3240   77.015   8.3028  ?    81.244   10.243   68.915   14.178  109.493   6.9745  100.178   10.551 9.315224 12.64809     ? 
1 1 1    9   23   24 o   81.585   7.0340   48.523   6.9951  ?    53.926   8.6084   38.020   12.002   89.131   7.2006   74.038   12.086 15.09357 14.06800     ? 
1 1 1    9   23   25 o  233.113   5.1471  368.532   15.988  ?   362.137   21.341  376.714   24.138  230.976   6.8883  235.250   7.6499 -4.273972 10.29416     ? 
1 1 1    9   23   26 o  272.815   4.9598  505.610   18.149  ?   504.281   25.619  506.949   25.715  272.457   7.0104  273.173   7.0181 -0.7159729 9.919651     ? 
1 1 1    9   23   27 o  201.261   4.8350  275.419   13.051  ?   273.419   18.512  277.396   18.403  200.516   6.8829  202.006   6.7921 -1.489563 9.669949     ? 
1 1 1    9   23   28 o   89.761   5.3210   54.958   6.4018  ?    57.879   9.1550   52.162   8.9554   92.118   7.4096   87.404   7.6388 4.713348 10.64208     ? 
1 1 1    9   23   29 o   79.308   5.7759   42.839   6.1028  ?    44.631   9.2557   41.462   8.1171   80.693   8.5517   77.923   7.7663 2.769821 11.55189     ? 
1 1 1    9   23   30 f   48.011   7.2226   16.551   4.5116  ?    18.912   6.5197   14.382   6.2497   51.448   9.8058   44.573   10.607 6.875118 14.44510     ? 
1 1 1    9   23   31 o   60.661   8.5406   26.480   6.3956  ?    27.076   11.282   26.198   7.7636   59.956   14.241   61.365   9.4322 -1.409122 17.08121     ? 
1 1 1    9   23   32 o   90.752   5.6105   56.788   6.8079  ?    62.689   9.7342   51.138   9.5248   95.470   7.6016   86.035   8.2539 9.434799 11.22101     ? 
1 1 1    9   23   33 o   81.231   8.5195   46.876   9.2154  ?    40.067   12.366   55.381   13.820   74.525   12.371   87.937   11.717 -13.41147 17.03900     ? 
1 1 1    9   23   34 o   66.639   7.2962   32.376   6.1676  ?    30.048   9.7243   33.943   7.9773   63.594   11.836   69.684   8.5349 -6.090160 14.59231     ? 
1 1 1    9   23   35 o   52.878   7.6863   20.577   5.2650  ?    22.946   7.7003   18.498   7.2150   55.871   10.664   49.885   11.072 5.985451 15.37269     ? 
1 1 1    9   23   36 o   85.288   6.3260   51.078   7.2157  ?    50.630   9.8237   51.602   10.634   85.024   8.6141   85.551   9.2667 -0.5273438 12.65203     ? 
1 1 1    9   23   37 o   23.587   7.1314   0.4348   3.9893  ?    1.6116   5.9946  -0.5007   5.3446   25.259   10.565   21.916   9.5813 3.343079 14.26284     ? 
1 1 1    9   23   38 o   30.899   8.0850   3.0001   4.9608  ?    12.251   7.7520  -3.4154   6.4557   40.157   12.783   21.641   9.9027 18.51623 16.17006     ? 
1 1 1    9   23   39 o   51.233   8.1007   20.296   5.4456  ?    16.975   7.8650   23.355   7.5473   46.606   12.374   55.859   10.458 -9.253487 16.20137     ? 
1 1 1    9   23   40 o   51.196   8.0156   20.556   5.3556  ?    20.587   7.7378   20.527   7.4202   51.090   11.561   51.302   11.105 -0.2122002 16.03116     ? 
1 1 1    9   23   41 o   49.130   8.0338   18.868   5.2229  ?    23.887   7.7592   14.710   7.0623   55.492   10.813   42.769   11.884 12.72330 16.06759     ? 
1 1 1    9   23   42 o   35.036   8.3871   9.5424   5.0157  ?    4.6446   7.3880   13.730   6.8312   29.193   11.921   40.879   11.801 -11.68609 16.77430     ? 
1 1 1    9   23   43 o   27.713   8.5869   2.1113   5.6251  ?    1.3816   10.719   2.3886   6.6082   29.568   13.214   25.859   10.969 3.709145 17.17377     ? 
1 1 1    9   23   44 o   30.268   7.6772   5.2696   5.0807  ?    13.584   6.5844  -6.9652   7.9874   39.589   11.632   20.947   10.023 18.64204 15.35435     ? 
1 1 1    9   24    0 o  460.713   9.7707  1449.84   56.122  ?   1414.19   98.673  1466.88   68.234  455.474   16.198  465.953   10.931 0.000000 0.000000     ? 
1 1 1    9   24    1 o  209.217   5.3514  295.185   15.017  ?   293.445   21.200  296.937   21.275  208.597   7.5772  209.837   7.5589 -1.240326 10.70282     ? 
1 1 1    9   24    2 o  328.109   6.3572  729.453   27.492  ?   717.913   42.883  737.504   35.821  325.653   9.8177  330.564   8.0789 -4.911072 12.71439     ? 
1 1 1    9   24    3 f  167.663   5.6518  188.982   11.889  ?   187.666   14.431  191.764   20.973  166.940   6.4450  168.385   9.2861 -1.445007 11.30356     ? 
1 1 1    9   24    4 o  121.538   6.4102   99.750   10.403  ?    98.584   14.024  101.175   15.512  120.794   8.6556  122.283   9.4575 -1.489380 12.82039     ? 
1 1 1    9   24    5 o  196.609   7.4078  269.139   15.571  ?   274.036   17.482  250.348   34.245  201.718   6.4614  191.500   13.332 10.21799 14.81567     ? 
1 1 1    9   24    6 o  221.441   7.7020  362.276   15.610  ?   374.626   16.948  293.208   40.079  236.000   5.3541  206.881   14.444 29.11829 15.40401     ? 
1 1 1    9   24    7 o  235.284   6.7544  373.062   21.316  ?   373.062   21.316   0.0000   0.0000  235.284   6.7544  ?   ?       ?      ?     ? 
1 1 1    9   24    8 o   80.586   7.2460   42.819   5.8444  ?    42.210   6.3859   45.960   14.502   79.176   6.0132   81.996   13.186 -2.820656 14.49198     ? 
1 1 1    9   24    9 o   68.300   8.5551   35.622   5.6701  ?    37.393   6.2660   27.621   13.323   74.500   6.2706   62.101   15.920 12.39857 17.11020     ? 
1 1 1    9   24   10 o  195.211   5.7593  257.959   14.022  ?   258.575   16.974  256.634   24.885  195.865   6.4609  194.557   9.5360 1.308823 11.51865     ? 
1 1 1    9   24   11 o  308.571   6.3341  639.192   25.630  ?   618.848   32.721  671.490   41.229  302.561   8.0628  314.582   9.7711 -12.02081 12.66822     ? 
1 1 1    9   24   12 o  218.504   4.8317  317.463   13.729  ?   304.125   17.242  340.568   22.694  212.461   6.0505  224.547   7.5349 -12.08556 9.663477     ? 
1 1 1    9   24   13 o  140.249   4.7790  132.845   8.9806  ?   127.874   12.825  137.628   12.579  137.649   6.9464  142.850   6.5653 -5.201401 9.558043     ? 
1 1 1    9   24   14 o  194.487   6.0014  269.625   14.463  ?   217.661   24.403  297.761   17.957  178.860   10.172  210.113   6.3716 -31.25327 12.00276     ? 
1 1 1    9   24   15 o  165.855   5.9092  193.368   12.235  ?   165.985   20.770  207.920   15.142  156.176   9.9153  175.533   6.4311 -19.35753 11.81835     ? 
1 1 1    9   24   16 o  215.634   6.2088  319.456   17.589  ?   294.399   27.158  337.559   23.085  207.964   9.7362  223.304   7.7074 -15.33965 12.41768     ? 
1 1 1    9   24   17 o  120.785   7.6639   94.981   11.116  ?   110.677   21.807   89.471   12.921  126.739   12.828  114.832   8.3893 11.90714 15.32777     ? 
1 1 1    9   24   18 o  171.194   8.2667  203.313   17.732  ?   195.758   30.866  207.034   21.663  168.031   13.695  174.357   9.2630 -6.325958 16.53343     ? 
1 1 1    9   24   19 o  202.553   5.1951  278.219   13.951  ?   278.965   18.402  277.210   21.392  203.038   6.7572  202.069   7.8928 0.9689636 10.39017     ? 
1 1 1    9   24   20 o   79.086   6.9836   40.128   6.8430  ?    36.265   8.0789   49.937   12.874   73.014   8.2494   85.159   11.271 -12.14508 13.96725     ? 
1 1 1    9   24   21 o  168.519   4.7434  192.440   10.717  ?   186.525   15.187  198.306   15.125  165.909   6.8248  171.128   6.5894 -5.219147 9.486713     ? 
1 1 1    9   24   22 o   45.228   13.985  -0.5724   15.947  ?   -0.0397   24.443  -0.9671   21.043   46.991   20.519   43.465   19.007 3.526623 27.96913     ? 
1 1 1    9   24   23 o  148.296   5.1371  149.196   10.166  ?   146.571   13.648  152.466   15.235  146.925   6.9256  149.667   7.5892 -2.741592 10.27425     ? 
1 1 1    9   24   24 o  100.804   5.1880   69.195   7.0076  ?    66.686   10.001   71.615   9.8224   98.969   7.5337  102.640   7.1347 -3.671265 10.37593     ? 
1 1 1    9   24   25 o  160.755   4.8260  175.761   10.397  ?   185.437   14.796  166.324   14.612  165.173   6.6784  156.337   6.9684 8.835953 9.651928     ? 
1 1 1    9   24   26 o  126.232   4.9111  108.521   8.3097  ?   105.792   11.865  111.148   11.642  124.632   7.0976  127.831   6.7897 -3.198784 9.822204     ? 
1 1 1    9   24   27 f   68.518   7.5225   34.784   6.3613  ?    24.765   9.6982   42.350   8.4276   58.322   12.753   78.713   7.9824 -20.39015 15.04500     ? 
1 1 1    9   24   28 o  196.454   5.3157  265.333   13.786  ?   255.780   21.250  272.277   18.116  193.016   8.2079  199.892   6.7568 -6.875656 10.63132     ? 
1 1 1    9   24   29 o   29.678   7.6552   4.9918   4.2172  ?   -0.1915   7.0224   7.9156   5.2741   25.740   11.120   33.615   10.524 -7.875195 15.31046     ? 
1 1 1    9   24   30 o   15.998   5.3375  -6.3963   3.2679  ?  -16.0737   5.6347  -1.4916   4.0114   13.880   6.9635   18.117   8.0910 -4.236750 10.67498     ? 
1 1 1    9   24   31 o   36.758   8.0320   9.6883   4.8153  ?    2.7197   7.6312   14.299   6.2071   29.335   12.063   44.180   10.608 -14.84528 16.06393     ? 
1 1 1    9   24   32 o   68.928   9.7808   32.482   7.7754  ?    29.124   8.8899   43.411   16.039   64.004   10.355   73.851   16.596 -9.847061 19.56157     ? 
1 1 1    9   24   33 o   59.856   8.2568   26.669   6.2613  ?    27.508   7.9110   25.264   10.244   62.397   9.4524   57.314   13.541 5.082722 16.51350     ? 
1 1 1    9   24   34 o  139.611   5.4013  135.065   10.073  ?   134.486   13.639  135.759   14.942  139.486   7.2901  139.737   7.9719 -0.2517242 10.80260     ? 
1 1 1    9   24   35 o   28.036   7.9782   3.3750   4.6011  ?    4.3909   6.0245   1.9530   7.1277   28.621   11.057   27.452   11.504 1.169348 15.95642     ? 
1 1 1    9   24   36 o  101.830   5.7897   72.361   7.8739  ?    65.249   10.590   81.151   11.774   96.275   8.2011  107.384   8.1745 -11.10948 11.57932     ? 
1 1 1    9   24   37 o  120.468   14.493  135.395   20.127  ?   103.284   34.925  151.361   24.628   99.468   25.917  141.468   12.979 -42.00031 28.98516     ? 
1 1 1    9   24   38 o   50.748   8.4841   20.062   5.6356  ?    21.683   8.6573   18.870   7.4240   52.240   12.519   49.255   11.454 2.985477 16.96811     ? 
1 1 1    9   24   39 o   18.868   6.2879  -5.2043   4.0958  ?   -4.7931   6.1238  -5.5372   5.5094   19.731   9.2389   18.004   8.5319 1.726166 12.57580     ? 
1 1 1    9   24   40 o   70.437   6.6114   36.809   6.2441  ?    38.080   8.9539   35.605   8.7121   71.644   9.3177   69.230   9.3821 2.413795 13.22284     ? 
1 1 1    9   24   41 o   40.821   8.0494   13.498   4.9384  ?    7.2008   7.0230   19.657   6.9455   31.792   12.022   49.850   10.707 -18.05848 16.09880     ? 
1 1 1    9   24   42 o   23.154   6.9819  -1.9730   4.6515  ?  -14.5641   7.4574   6.0452   5.9510   17.217   8.5364   29.090   11.051 -11.87317 13.96385     ? 
1 1 1    9   25    0 o   13.167   6.5429  -0.8205   2.1142  ?   -0.4536   2.1856  -6.1588   8.3374   9.8266   6.4760   16.506   11.371 -0.000000 0.000000     ? 
1 1 1    9   25    1 o  110.859   4.7220   82.915   7.0095  ?    76.887   9.8572   89.081   9.9697  106.762   6.8835  114.956   6.4658 -8.194023 9.444036     ? 
1 1 1    9   25    2 o  292.213   5.2060  574.403   20.234  ?   561.037   26.792  592.144   30.868  288.382   6.9266  296.043   7.7738 -7.661041 10.41197     ? 
1 1 1    9   25    3 o  165.473   5.0023  182.677   10.993  ?   170.843   14.393  199.250   17.032  159.160   6.7420  171.787   7.3918 -12.62651 10.00470     ? 
1 1 1    9   25    4 o  225.841   5.0963  343.785   15.268  ?   341.030   20.120  347.526   23.444  224.880   6.6706  226.803   7.7066 -1.922836 10.19252     ? 
1 1 1    9   25    5 o  142.102   5.0305  135.436   9.4332  ?   131.725   12.212  140.927   14.854  139.776   6.5136  144.428   7.6679 -4.652008 10.06097     ? 
1 1 1    9   25    6 o  157.839   7.9030  179.533   12.779  ?   185.558   14.231  154.449   29.038  165.906   6.3951  149.773   14.454 16.13316 15.80598     ? 
1 1 1    9   25    7 o   39.939   6.8788   12.703   4.2615  ?    18.688   5.1651  -0.0589   7.5420   52.604   7.3203   27.273   11.648 25.33055 13.75751     ? 
1 1 1    9   25    8 o  167.356   5.7023  191.446   11.972  ?   195.219   14.634  183.810   20.818  170.143   6.4126  164.569   9.4310 5.573532 11.40461     ? 
1 1 1    9   25    9 o  123.135   5.3134   99.365   7.7369  ?    96.037   8.9522  109.188   15.379  119.403   5.5897  126.868   9.0378 -7.464508 10.62672     ? 
1 1 1    9   25   10 o  111.176   5.9872   85.085   8.4063  ?    87.906   10.381   79.710   14.328  114.103   6.7827  108.248   9.8683 5.855316 11.97449     ? 
1 1 1    9   25   11 o  171.123   5.0342  196.250   11.423  ?   187.518   14.923  208.606   17.751  166.645   6.6765  175.602   7.5364 -8.957260 10.06845     ? 
1 1 1    9   25   12 o  250.535   5.1872  425.957   17.204  ?   433.697   22.697  415.505   26.375  253.401   6.6777  247.669   7.9396 5.732697 10.37443     ? 
1 1 1    9   25   13 o  112.916   5.6407   86.343   8.5361  ?    81.570   11.909   91.387   12.242  109.692   8.0941  116.141   7.8584 -6.448845 11.28133     ? 
1 1 1    9   25   14 o  166.785   5.3748  188.280   12.019  ?   194.601   17.301  182.385   16.708  169.486   7.6107  164.084   7.5916 5.401993 10.74966     ? 
1 1 1    9   25   15 o  164.771   4.7632  183.885   10.508  ?   171.761   14.889  195.916   14.833  159.303   6.9683  170.239   6.4959 -10.93517 9.526436     ? 
1 1 1    9   25   16 o   56.824   6.5970   23.083   4.7489  ?    18.294   7.1463   26.871   6.3550   50.709   10.836   62.939   7.5279 -12.22995 13.19395     ? 
1 1 1    9   25   17 o  211.166   5.9297  304.629   15.618  ?   300.399   27.627  306.616   18.934  209.503   9.8315  212.829   6.6325 -3.326065 11.85948     ? 
1 1 1    9   25   18 o  134.081   5.4028  124.804   9.4453  ?   108.526   14.604  136.507   12.384  126.162   8.6304  141.999   6.5020 -15.83669 10.80551     ? 
1 1 1    9   25   19 o  149.702   6.0072  149.965   11.355  ?   144.399   13.778  161.747   20.047  145.860   7.0427  153.544   9.7338 -7.683578 12.01445     ? 
1 1 1    9   25   20 o   25.025   6.8116   1.5368   3.6437  ?    6.0537   4.9451  -3.8284   5.3895   30.498   10.241   19.552   8.9839 10.94587 13.62323     ? 
1 1 1    9   25   21 o  141.994   5.2913  136.455   9.9366  ?   141.610   15.517  132.872   12.937  144.100   8.0282  139.888   6.8950 4.211731 10.58266     ? 
1 1 1    9   25   22 f  112.251   6.4514   86.185   8.9098  ?    87.238   16.241   85.731   10.656  112.228   10.789  112.274   7.0763 -0.4688263E-01 12.90284     ? 
1 1 1    9   25   23 o   94.508   5.3527   60.908   6.7802  ?    64.278   9.7521   57.754   9.4332   97.053   7.4914   91.962   7.6476 5.090698 10.70547     ? 
1 1 1    9   25   24 o   65.428   6.5689   29.600   5.7339  ?    26.972   8.2664   32.037   7.9601   62.511   9.8590   68.345   8.6833 -5.834015 13.13770     ? 
1 1 1    9   25   25 o  177.960   5.2269  218.188   12.301  ?   200.085   18.542  232.416   16.439  171.010   8.0839  184.909   6.6281 -13.89990 10.45377     ? 
1 1 1    9   25   26 o  168.605   5.2392  195.284   11.732  ?   187.833   17.680  201.146   15.681  165.463   7.9661  171.748   6.8072 -6.284775 10.47838     ? 
1 1 1    9   25   27 o   71.128   6.1645   35.205   5.8313  ?    33.146   8.6663   36.910   7.8827   69.049   9.3573   73.207   8.0279 -4.157104 12.32904     ? 
1 1 1    9   25   28 o   41.467   7.8740   12.059   4.7865  ?    19.077   7.0183   5.9560   6.5447   51.245   10.562   31.688   11.681 19.55661 15.74806     ? 
1 1 1    9   25   29 o   85.106   5.6584   50.072   6.4536  ?    48.931   9.2485   51.156   9.0097   84.098   8.1990   86.114   7.8003 -2.016304 11.31671     ? 
1 1 1    9   25   30 o   28.392   7.9253   3.8261   4.3355  ?    2.5874   7.4201   4.4682   5.3423   28.734   11.864   28.051   10.511 0.6830044 15.85068     ? 
1 1 1    9   25   31 o  130.913   6.4238  124.435   10.489  ?   108.779   17.822  132.731   12.974  123.146   10.790  138.681   6.9747 -15.53470 12.84761     ? 
1 1 1    9   25   32 o  121.563   7.9087   99.906   10.562  ?    95.319   11.826  117.997   23.485  117.323   7.5150  125.803   13.918 -8.479927 15.81749     ? 
1 1 1    9   25   33 o   46.543   9.0577   16.634   5.7581  ?    17.089   7.3479   15.909   9.2689   47.607   11.611   45.478   13.905 2.128788 18.11543     ? 
1 1 1    9   25   34 o  115.912   5.7356   92.997   8.8433  ?    83.250   11.631  106.354   13.615  108.921   7.9610  122.904   8.2591 -13.98239 11.47129     ? 
1 1 1    9   25   35 o   76.014   6.7182   41.538   6.7869  ?    35.331   9.5675   47.825   9.6291   69.903   10.204   82.125   8.7414 -12.22216 13.43637     ? 
1 1 1    9   25   36 o   55.435   8.3647   23.658   5.9977  ?    23.606   9.0224   23.699   8.0284   54.971   12.517   55.899   11.099 -0.9277496 16.72934     ? 
1 1 1    9   25   37 o   58.798   7.9076   27.004   5.9699  ?    24.203   9.2261   29.021   7.8301   54.631   12.813   62.966   9.2712 -8.334553 15.81513     ? 
1 1 1    9   25   38 o   42.540   8.2203   14.385   5.1432  ?    8.1689   7.2592   20.651   7.2882   33.590   12.314   51.490   10.893 -17.89994 16.44061     ? 
1 1 1    9   25   39 o   20.977   6.6629  -1.2379   3.8949  ?   -1.4354   5.7786  -1.0734   5.2727   21.293   9.5941   20.662   9.2483 0.6317768 13.32584     ? 
1 1 1    9   25   40 o   50.623   8.4167   21.057   5.6229  ?    22.749   8.0760   19.464   7.8336   52.810   11.708   48.436   12.094 4.374126 16.83340     ? 
1 1 1    9   25   41 o   25.435   7.5651   2.6554   4.4741  ?    0.2154   6.4164   4.9645   6.2418   23.182   10.301   27.689   11.082 -4.507448 15.13024     ? 
1 1 1    9   26    0 o  149.708   8.6192  159.834   15.241  ?   143.420   27.755  166.920   18.237  142.833   14.855  156.583   8.7455 0.000000 0.000000     ? 
1 1 1    9   26    1 o  224.402   5.3319  340.702   16.046  ?   347.457   22.703  333.958   22.683  226.643   7.4681  222.161   7.6120 4.482864 10.66379     ? 
1 1 1    9   26    2 o  104.620   5.3799   74.235   7.5287  ?    79.795   10.584   68.541   10.711  108.635   7.2639  100.604   7.9378 8.030861 10.75975     ? 
1 1 1    9   26    3 o  166.337   5.9441  189.303   12.897  ?   195.437   16.581  179.908   20.520  170.008   7.2714  162.666   9.4050 7.342087 11.88814     ? 
1 1 1    9   26    4 o   87.682   5.9222   50.428   6.5666  ?    47.292   7.9388   57.221   11.685   83.644   7.0761   91.719   9.4982 -8.074730 11.84431     ? 
1 1 1    9   26    5 o   52.996   8.8594   18.036   4.3930  ?    17.586   4.6700   21.494   12.947   51.019   6.8244   54.972   16.352 -3.953312 17.71883     ? 
1 1 1    9   26    6 o  185.009   5.5342  232.352   12.394  ?   233.052   14.674  230.612   23.151  185.892   5.8854  184.126   9.3740 1.766144 11.06843     ? 
1 1 1    9   26    7 o  149.441   5.5251  151.935   9.9936  ?   152.807   11.840  149.775   18.638  150.517   5.8644  148.364   9.3657 2.153152 11.05019     ? 
1 1 1    9   26    8 o   39.447   7.9212   10.461   4.1292  ?    9.6914   4.9461   12.232   7.5011   37.052   9.8011   41.841   12.447 -4.789013 15.84240     ? 
1 1 1    9   26    9 f  281.244   5.9681  539.835   21.213  ?   545.233   26.051  529.210   36.546  283.947   6.8401  278.541   9.7820 5.406616 11.93620     ? 
1 1 1    9   26   10 o  149.462   5.5665  151.080   10.137  ?   150.405   12.033  152.729   18.813  149.249   6.0110  149.676   9.3709 -0.4270477 11.13306     ? 
1 1 1    9   26   11 o  128.208   5.0314  112.335   8.2876  ?   114.971   10.400  107.750   13.717  130.478   5.9427  125.937   8.1206 4.541183 10.06284     ? 
1 1 1    9   26   12 o  142.432   5.1240  137.995   9.5955  ?   139.994   12.451  135.072   15.057  143.865   6.4527  141.000   7.9615 2.864548 10.24805     ? 
1 1 1    9   26   13 o  183.259   4.9160  228.376   11.636  ?   230.706   14.650  224.395   19.152  184.788   5.9107  181.730   7.8570 3.058319 9.832019     ? 
1 1 1    9   26   14 o  174.218   5.1419  204.995   11.849  ?   211.524   18.476  200.434   15.442  176.410   7.8083  172.027   6.6925 4.382889 10.28389     ? 
1 1 1    9   26   15 o  153.406   5.4766  159.552   11.251  ?   169.165   16.490  151.181   15.389  157.701   7.7957  149.110   7.6942 8.591187 10.95329     ? 
1 1 1    9   26   16 f  212.633   5.8063  307.648   15.587  ?   310.391   27.096  306.292   19.056  212.745   9.4956  212.522   6.6850 0.2225647 11.61269     ? 
1 1 1    9   26   17 o  147.868   6.2869  155.799   11.258  ?   134.450   20.169  165.460   13.568  139.509   10.779  156.227   6.4748 -16.71809 12.57381     ? 
1 1 1    9   26   18 o   95.521   5.2623   62.806   6.6470  ?    51.759   9.5208   73.311   9.2843   87.093   8.1501  103.949   6.6589 -16.85525 10.52455     ? 
1 1 1    9   26   19 o  205.268   5.9980  287.060   15.512  ?   284.701   18.913  291.909   27.116  204.678   6.8890  205.859   9.8206 -1.181503 11.99591     ? 
1 1 1    9   26   20 o   72.676   5.7761   36.160   5.6256  ?    36.050   8.1203   36.263   7.8010   72.537   8.3462   72.816   7.9873 -0.2785339 11.55229     ? 
1 1 1    9   26   21 o  250.893   4.8969  428.824   16.446  ?   396.975   23.217  460.901   23.299  241.402   7.1703  260.384   6.6712 -18.98283 9.793727     ? 
1 1 1    9   26   22 o  115.408   4.9960   90.650   7.7326  ?    92.580   10.985   88.755   10.886  116.635   7.0221  114.180   7.1084 2.454964 9.991905     ? 
1 1 1    9   26   23 o  119.547   5.0598   97.590   8.1018  ?    91.998   11.486  103.128   11.429  116.072   7.3779  123.023   6.9264 -6.951248 10.11968     ? 
1 1 1    9   26   24 o  202.680   4.8513  280.594   13.183  ?   272.706   18.706  288.377   18.581  199.785   6.9805  205.574   6.7388 -5.788925 9.702510     ? 
1 1 1    9   26   25 o  106.780   6.5030   80.680   9.0263  ?    72.542   14.201   86.198   11.692  101.647   10.416  111.913   7.7891 -10.26540 13.00594     ? 
1 1 1    9   26   26 o   40.840   8.2965   12.046   4.8636  ?    9.1463   6.7527   15.171   7.0109   36.281   11.961   45.398   11.500 -9.117306 16.59305     ? 
1 1 1    9   26   27 o   94.619   5.6377   61.646   7.1378  ?    58.602   9.6928   65.251   10.550   92.122   7.8444   97.115   8.0995 -4.993217 11.27550     ? 
1 1 1    9   26   28 o   74.553   6.0686   38.794   6.0671  ?    39.922   8.6788   37.716   8.4847   75.622   8.5564   73.485   8.6082 2.136406 12.13725     ? 
1 1 1    9   26   29 f  144.137   5.6747  144.763   10.963  ?   142.375   15.709  147.031   15.308  142.861   8.1983  145.413   7.8484 -2.552231 11.34945     ? 
1 1 1    9   26   30 o   64.334   9.8035   32.114   7.0094  ?    29.624   15.127   32.794   7.9099   60.190   17.615   68.478   8.6118 -8.287407 19.60708     ? 
1 1 1    9   26   31 o   34.688   8.9660   7.5091   5.6265  ?    3.7142   8.2239   10.849   7.7147   30.761   12.571   38.614   12.788 -7.852926 17.93195     ? 
1 1 1    9   26   32 o   70.432   8.5814   33.586   7.2170  ?    28.808   8.4137   46.891   14.040   63.329   9.9051   77.536   14.016 -14.20672 17.16274     ? 
1 1 1    9   26   33 o  104.538   7.8063   83.802   9.6503  ?    89.774   11.563   70.098   17.517  113.274   7.6108   95.803   13.632 17.47047 15.61252     ? 
1 1 1    9   26   34 o   65.696   7.2451   31.708   6.1972  ?    27.615   8.6947   35.934   8.8352   60.574   11.111   70.818   9.3014 -10.24339 14.49027     ? 
1 1 1    9   26   35 o   53.113   8.7171   22.705   5.9636  ?    21.314   9.7479   23.537   7.5390   50.655   13.918   55.572   10.499 -4.917301 17.43417     ? 
1 1 1    9   26   36 o   93.414   7.0251   65.163   8.3638  ?    62.911   13.960   66.424   10.446   90.640   11.483   96.188   8.0968 -5.547653 14.05021     ? 
1 1 1    9   26   37 o   25.586   7.7573   1.6568   4.7285  ?    1.0487   7.3068   2.0950   6.2024   25.863   11.257   25.310   10.676 0.5531921 15.51455     ? 
1 1 1    9   26   38 o   42.329   8.7986   14.731   5.3007  ?    17.161   8.0721   12.889   7.0283   45.108   12.767   39.550   12.111 5.558052 17.59723     ? 
1 1 1    9   26   39 o   48.313   9.0896   20.653   6.0311  ?    18.297   9.0443   22.541   8.0933   44.863   13.739   51.762   11.905 -6.898830 18.17929     ? 
1 1 1    9   27    0 f  147.502   6.7426  148.615   13.147  ?   145.013   17.647  153.108   19.708  145.608   9.1175  149.397   9.9359 -0.000000 0.000000     ? 
1 1 1    9   27    1 o  180.965   4.6507  221.526   11.286  ?   215.357   15.906  227.781   16.016  178.411   6.6468  183.519   6.5066 -5.108017 9.301435     ? 
1 1 1    9   27    2 o   91.518   5.3855   56.268   6.5239  ?    53.574   8.4783   60.179   10.215   88.927   7.1080   94.109   8.0925 -5.181885 10.77092     ? 
1 1 1    9   27    3 o   25.383   5.9506   0.8025   3.0541  ?   -5.5097   4.0577   9.0516   4.6386   14.984   7.1628   35.781   9.5043 -20.79692 11.90117     ? 
1 1 1    9   27    4 o  202.158   5.7563  282.594   13.796  ?   288.385   16.205  267.347   26.295  206.643   5.8468  197.673   9.9175 8.969513 11.51265     ? 
1 1 1    9   27    5 o   62.431   7.9619   30.771   5.2755  ?    33.685   6.0367   21.349   10.853   70.574   6.3772   54.288   14.591 16.28596 15.92376     ? 
1 1 1    9   27    6 o  123.546   5.7536  103.561   9.5155  ?   113.175   13.788   94.818   13.149  129.044   7.9660  118.048   8.3041 10.99548 11.50719     ? 
1 1 1    9   27    7 f  218.387   6.1080  325.035   17.603  ?   325.362   22.946  324.568   27.440  218.831   7.8177  217.942   9.3868 0.8890533 12.21593     ? 
1 1 1    9   27    8 o  223.861   6.7592  342.706   20.291  ?   347.830   29.090  337.851   28.316  225.463   9.6194  222.260   9.4982 3.202591 13.51849     ? 
1 1 1    9   27    9 o   85.677   6.3691   53.059   6.4569  ?    57.079   7.7048   43.574   11.834   91.850   6.2540   79.505   11.097 12.34443 12.73820     ? 
1 1 1    9   27   10 o  163.082   5.6426  184.772   11.117  ?   190.033   13.239  172.193   20.470  167.649   5.8874  158.514   9.6278 9.134720 11.28520     ? 
1 1 1    9   27   11 o   94.145   5.8392   59.103   6.7744  ?    57.131   8.0557   63.864   12.519   91.813   6.5414   96.476   9.6744 -4.662224 11.67834     ? 
1 1 1    9   27   12 o   56.213   6.5966   20.813   4.7465  ?    16.997   5.9404   27.552   7.8934   49.023   9.3759   63.403   9.2818 -14.37933 13.19312     ? 
1 1 1    9   27   13 o  266.566   5.0318  483.944   17.369  ?   487.287   21.930  478.316   28.451  268.265   6.0947  264.868   8.0082 3.397064 10.06367     ? 
1 1 1    9   27   14 o  104.381   5.5676   76.304   7.5235  ?    84.275   9.7943   64.830   11.750  111.473   6.5506   97.289   9.0046 14.18340 11.13519     ? 
1 1 1    9   27   15 o   77.779   5.2661   41.203   5.4714  ?    46.170   7.8398   36.488   7.6394   82.404   7.0931   73.154   7.7857 9.250122 10.53224     ? 
1 1 1    9   27   16 o  120.214   6.6181  101.876   9.5889  ?    93.693   17.622  105.317   11.429  115.985   11.328  124.443   6.8472 -8.457672 13.23629     ? 
1 1 1    9   27   17 o  138.052   4.8412  129.747   8.9598  ?   127.435   12.800  131.969   12.546  136.807   6.9754  139.296   6.7150 -2.488800 9.682363     ? 
1 1 1    9   27   18 o  222.046   5.9583  334.160   16.665  ?   327.414   20.256  348.292   29.318  219.390   6.8835  224.702   9.7273 -5.312363 11.91652     ? 
1 1 1    9   27   19 o  143.199   6.1403  138.390   11.044  ?   134.344   13.361  147.121   19.625  140.476   7.0909  145.922   10.027 -5.446213 12.28069     ? 
1 1 1    9   27   20 o  109.555   5.4164   81.533   7.9271  ?    72.286   10.775   92.443   11.704  102.784   7.8159  116.326   7.5009 -13.54148 10.83289     ? 
1 1 1    9   27   21 o  282.482   5.0195  545.926   18.970  ?   499.617   26.736  592.870   26.919  270.194   7.3774  294.770   6.8085 -24.57590 10.03901     ? 
1 1 1    9   27   22 o   48.891   7.3384   17.801   4.7966  ?    10.409   6.9761   24.429   6.6058   38.280   12.120   59.502   8.2770 -21.22182 14.67677     ? 
1 1 1    9   27   23 o  139.557   5.5753  137.859   10.109  ?   114.676   15.482  155.088   13.346  128.491   8.9832  150.622   6.6061 -22.13138 11.15070     ? 
1 1 1    9   27   24 o   82.564   5.7088   47.051   6.3171  ?    49.664   9.0304   44.547   8.8402   84.848   7.9349   80.280   8.2098 4.567818 11.41768     ? 
1 1 1    9   27   25 o   70.512   6.6086   35.112   6.1951  ?    31.132   8.9740   38.736   8.5627   66.419   10.073   74.605   8.5570 -8.185631 13.21710     ? 
1 1 1    9   27   26 o   58.181   6.8836   24.329   5.2235  ?    21.658   7.4001   26.980   7.3742   54.330   10.535   62.033   8.8627 -7.702789 13.76718     ? 
1 1 1    9   27   27 o  146.024   5.0271  147.832   9.8036  ?   133.930   13.973  161.309   13.758  139.001   7.4948  153.047   6.7020 -14.04637 10.05429     ? 
1 1 1    9   27   28 o   76.962   7.8153   46.045   7.0921  ?    33.547   11.760   53.188   8.8907   66.302   13.678   87.622   7.5648 -21.31976 15.63060     ? 
1 1 1    9   27   29 o   66.552   7.5175   33.092   6.2906  ?    27.862   9.7741   36.791   8.2190   60.669   12.429   72.435   8.4595 -11.76602 15.03491     ? 
1 1 1    9   27   30 o  110.922   6.6700   89.807   9.1844  ?    81.909   15.912   93.754   11.247  105.788   11.214  116.055   7.2252 -10.26714 13.34007     ? 
1 1 1    9   27   31 o  103.403   7.3157   77.182   10.077  ?    75.271   13.428   79.646   15.245  102.349   9.7815  104.457   10.881 -2.108498 14.63134     ? 
1 1 1    9   27   32 f   72.327   10.450   50.075   8.3317  ?    56.658   9.4315   26.686   17.779   89.788   7.8313   54.866   19.377 34.92249 20.89985     ? 
1 1 1    9   27   33 o   84.446   6.0023   51.334   6.7180  ?    42.226   9.3784   60.934   9.6280   76.264   9.1682   92.628   7.7494 -16.36368 12.00450     ? 
1 1 1    9   27   34 o   21.428   6.8335  -2.1226   4.2443  ?   -5.8001   6.6650   0.3860   5.5048   20.145   9.4972   22.710   9.8280 -2.564920 13.66693     ? 
1 1 1    9   27   35 o   73.288   7.6424   42.281   7.0320  ?    32.149   10.299   51.127   9.6244   62.844   12.656   83.731   8.5696 -20.88746 15.28481     ? 
1 1 1    9   27   36 o   44.836   8.7668   16.615   5.5478  ?    21.174   8.1249   12.633   7.5936   50.698   12.114   38.973   12.676 11.72527 17.53357     ? 
1 1 1    9   27   37 o   33.549   8.6464   8.7658   5.0750  ?    7.5748   7.2527   9.9084   7.1038   32.094   12.198   35.003   12.258 -2.908833 17.29271     ? 
1 1 1    9   27   38 o   34.458   8.3922   9.9949   4.8299  ?    12.935   6.8240   7.0434   6.8369   38.452   11.960   30.464   11.776 7.988140 16.78449     ? 
1 1 1    9   28    0 o   26.110   10.149   2.1673   6.0545  ?    13.277   9.2976  -6.0126   7.9780   36.210   17.025   16.010   11.053 0.000000 0.000000     ? 
1 1 1    9   28    1 o   97.659   6.0692   58.830   7.4109  ?    48.981   8.7572   83.684   13.910   84.831   7.6964  110.488   9.3865 -25.65701 12.13840     ? 
1 1 1    9   28    2 f   95.458   6.8635   66.191   7.7224  ?    71.070   9.1932   54.496   14.233  102.365   6.6957   88.552   11.983 13.81247 13.72705     ? 
1 1 1    9   28    3 f  104.860   6.1779   72.086   8.0247  ?    67.505   9.5238   83.300   14.901   99.687   7.1227  110.034   10.096 -10.34629 12.35580     ? 
1 1 1    9   28    4 o  106.550   6.9060   83.256   8.9926  ?    94.032   11.159   63.290   15.189  117.660   7.0707   95.440   11.865 22.22009 13.81190     ? 
1 1 1    9   28    5 o  165.839   4.8820  187.166   10.458  ?   188.428   13.157  184.999   17.234  166.878   5.8781  164.801   7.7964 2.077301 9.764031     ? 
1 1 1    9   28    6 o  182.975   4.9042  228.424   11.583  ?   231.491   14.587  223.189   19.058  184.962   5.8796  180.987   7.8507 3.975281 9.808318     ? 
1 1 1    9   28    7 o  285.107   5.7950  557.683   20.016  ?   561.880   23.750  547.394   37.187  288.039   6.1473  282.176   9.8254 5.863312 11.58998     ? 
1 1 1    9   28    8 o  137.606   5.5471  127.985   9.2723  ?   126.557   10.969  131.559   17.356  136.731   5.9809  138.482   9.3438 -1.750839 11.09410     ? 
1 1 1    9   28    9 o   51.122   6.9841   16.829   4.1854  ?    15.170   4.8330   21.805   8.3707   47.192   7.6352   55.052   11.697 -7.859776 13.96828     ? 
1 1 1    9   28   10 o   72.976   6.8887   39.442   5.4972  ?    41.858   6.3940   32.594   10.764   78.600   6.0649   67.352   12.371 11.24771 13.77743     ? 
1 1 1    9   28   11 o  112.953   5.5305   86.293   7.3640  ?    85.393   8.5562   88.866   14.462  112.303   5.6802  113.603   9.4911 -1.299294 11.06103     ? 
1 1 1    9   28   12 o  187.586   4.9213  239.633   11.948  ?   239.878   15.052  239.215   19.643  188.085   5.9664  187.087   7.8280 0.9981232 9.842537     ? 
1 1 1    9   28   13 o  105.287   5.2127   74.503   7.1052  ?    71.547   8.8720   79.790   11.865  102.624   6.4454  107.950   8.1942 -5.325691 10.42533     ? 
1 1 1    9   28   14 o  307.669   5.1693  644.811   20.613  ?   644.181   26.009  645.876   33.801  308.096   6.2937  307.242   8.2022 0.8547668 10.33861     ? 
1 1 1    9   28   15 o  129.099   5.8434  114.299   10.095  ?   107.315   14.431  120.993   14.128  125.122   8.5986  133.077   7.9149 -7.954628 11.68683     ? 
1 1 1    9   28   16 o   89.120   7.4703   56.756   8.2072  ?    50.734   14.375   59.668   9.9964   84.855   12.630   93.385   7.9807 -8.530167 14.94054     ? 
1 1 1    9   28   17 o  163.621   4.8327  182.540   10.599  ?   191.245   15.058  173.992   14.921  167.540   6.7007  159.703   6.9655 7.836639 9.665317     ? 
1 1 1    9   28   18 o  269.767   6.1929  507.130   20.928  ?   515.685   25.563  489.741   36.445  274.716   6.9376  264.818   10.260 9.897186 12.38574     ? 
1 1 1    9   28   19 o   53.974   7.0621   20.929   4.9232  ?    21.496   7.0590   20.393   6.8698   54.701   9.9891   53.247   9.9856 1.454063 14.12427     ? 
1 1 1    9   28   20 o  212.609   4.8666  309.861   13.852  ?   288.659   19.595  331.043   19.586  205.177   7.1202  220.042   6.6360 -14.86476 9.733144     ? 
1 1 1    9   28   21 o   47.831   8.0281   17.143   5.0839  ?    14.099   7.6906   19.506   6.7755   43.699   12.494   51.962   10.085 -8.262383 16.05629     ? 
1 1 1    9   28   22 o   43.647   6.9335   15.273   4.8383  ?   -0.3549   7.7135   25.410   6.2123   26.620   11.577   60.675   7.6335 -34.05423 13.86699     ? 
1 1 1    9   28   23 o  115.713   6.1025   95.107   9.2827  ?    76.866   13.450  111.698   12.827  104.381   9.6071  127.045   7.5275 -22.66388 12.20493     ? 
1 1 1    9   28   24 o   30.136   8.1152   5.0614   4.5021  ?    5.4280   6.9326   4.7940   5.9204   31.125   11.902   29.147   11.034 1.978186 16.23032     ? 
1 1 1    9   28   25 o   39.235   8.2480   11.868   4.9075  ?    5.9872   8.2090   15.139   6.1220   33.163   12.880   45.307   10.306 -12.14467 16.49593     ? 
1 1 1    9   28   26 o   36.951   8.6285   9.9088   4.9639  ?    7.4584   8.3272   11.260   6.1824   34.896   13.114   39.005   11.217 -4.108562 17.25700     ? 
1 1 1    9   28   27 o   28.616   6.9226   2.6867   4.1816  ?   -7.4377   6.2089   11.091   5.6570   18.656   8.9017   38.576   10.604 -19.92029 13.84529     ? 
1 1 1    9   28   28 o  137.328   5.6130  133.648   10.127  ?   124.658   15.652  140.121   13.281  132.621   8.7989  142.035   6.9715 -9.413559 11.22597     ? 
1 1 1    9   28   29 o   58.719   8.1145   25.932   6.1686  ?    24.747   9.5171   26.791   8.1004   56.433   12.860   61.004   9.8997 -4.570992 16.22894     ? 
1 1 1    9   28   30 o   83.547   8.4743   53.890   8.8326  ?    45.820   13.880   59.383   11.450   76.123   14.113   90.970   9.3842 -14.84704 16.94850     ? 
1 1 1    9   28   31 o   28.395   8.5004   2.3890   5.6526  ?    4.5810   7.2562  -0.9944   9.0150   29.670   11.923   27.120   12.119 2.549829 17.00089     ? 
1 1 1    9   28   32 o   66.510   7.6463   33.534   6.5303  ?    32.973   8.4543   34.362   10.282   67.014   9.4055   66.006   12.058 1.008583 15.29258     ? 
1 1 1    9   28   33 o   30.318   7.9081   5.3944   4.7867  ?   -1.4194   7.2532   10.652   6.3710   23.950   10.774   36.686   11.579 -12.73650 15.81620     ? 
1 1 1    9   28   34 o   29.164   8.1941   5.1084   4.8093  ?    6.1073   6.7706   4.0912   6.8325   30.272   11.714   28.055   11.461 2.217222 16.38824     ? 
1 1 1    9   28   35 o   60.943   7.4562   28.951   5.9731  ?    28.957   8.3768   28.944   8.5196   61.491   10.157   60.395   10.919 1.095081 14.91231     ? 
1 1 1    9   28   36 o   45.084   7.5648   16.454   5.2096  ?    28.355   7.6385   6.1030   7.1234   60.527   9.4089   29.642   11.848 30.88446 15.12951     ? 
1 1 1    9   29    0 o   77.561   12.847   49.473   11.349  ?    40.846   17.347   55.928   15.007   68.005   21.606   87.117   13.904 0.000000 0.000000     ? 
1 1 1    9   29    1 o   79.433   5.6896   42.565   5.9926  ?    47.026   9.3600   39.467   7.8011   82.837   8.4242   76.030   7.6497 6.806374 11.37917     ? 
1 1 1    9   29    2 o   87.885   5.6699   52.110   6.5962  ?    48.652   8.5520   57.189   10.364   84.431   7.5516   91.338   8.4596 -6.906769 11.33982     ? 
1 1 1    9   29    3 f   65.503   6.1330   29.622   5.2377  ?    30.233   6.7103   28.671   8.3791   66.558   7.5165   64.447   9.6933 2.110947 12.26608     ? 
1 1 1    9   29    4 f   23.785   6.4382   2.0948   3.1338  ?    5.0080   4.1122  -1.9407   4.8400   27.759   9.3390   19.812   8.8649 7.947075 12.87641     ? 
1 1 1    9   29    5 o  143.577   4.9626  141.310   9.1787  ?   143.856   11.544  136.934   15.135  145.665   5.9084  141.489   7.9750 4.175781 9.925223     ? 
1 1 1    9   29    6 o  153.969   5.1037  161.323   10.425  ?   159.927   13.743  163.215   16.000  153.362   6.6808  154.577   7.7172 -1.214828 10.20732     ? 
1 1 1    9   29    7 o   97.161   5.3939   65.742   6.6811  ?    69.071   8.3792   59.932   11.070  100.896   6.1916   93.426   8.8340 7.470039 10.78777     ? 
1 1 1    9   29    8 o   28.166   7.3191   3.9429   3.1916  ?    3.2438   3.6504   6.2115   6.5758   23.964   8.7404   32.368   11.742 -8.403963 14.63815     ? 
1 1 1    9   29    9 o  167.671   5.5733  191.445   11.430  ?   190.603   13.611  193.457   21.051  167.673   6.0519  167.670   9.3605 0.3585815E-02 11.14652     ? 
1 1 1    9   29   10 o   28.562   7.3546   4.8561   3.3859  ?    5.5767   3.8685   2.4964   7.0004   28.621   9.0217   28.503   11.618 0.1184216 14.70919     ? 
1 1 1    9   29   11 o  119.486   5.7509  100.243   7.9342  ?   102.854   9.2110   92.735   15.620  123.233   5.5726  115.740   10.062 7.493172 11.50180     ? 
1 1 1    9   29   12 o   79.552   7.6047   36.242   5.8710  ?    33.177   6.2909   56.930   16.345   69.793   6.7200   89.311   13.644 -19.51772 15.20935     ? 
1 1 1    9   29   13 o   37.237   8.2211   9.9144   4.0933  ?    10.609   4.5643   7.0606   9.2524   38.457   9.0068   36.016   13.756 2.441200 16.44214     ? 
1 1 1    9   29   14 f  137.958   6.5625  132.177   11.819  ?   132.664   15.111  131.410   18.968  138.827   8.1150  137.089   10.316 1.738266 13.12490     ? 
1 1 1    9   29   15 o   79.620   8.1688   46.858   8.0238  ?    50.955   10.178   40.133   13.041   85.737   8.8509   73.502   13.732 12.23492 16.33767     ? 
1 1 1    9   29   16 o   83.370   6.0017   48.251   6.6230  ?    49.131   8.7434   47.065   10.145   84.489   7.7154   82.251   9.1954 2.237663 12.00344     ? 
1 1 1    9   29   17 o  214.659   7.9675  324.120   19.801  ?   321.856   22.865  330.908   39.596  216.098   7.8886  213.220   13.845 2.878052 15.93494     ? 
1 1 1    9   29   18 o  144.099   5.5917  147.186   10.436  ?   162.875   13.622  124.890   16.239  154.279   6.5828  133.918   9.0407 20.36082 11.18335     ? 
1 1 1    9   29   19 o  178.278   4.8348  218.342   11.561  ?   217.561   16.341  219.124   16.359  177.953   6.8460  178.602   6.8290 -0.6485748 9.669676     ? 
1 1 1    9   29   20 o   41.098   7.7049   12.524   4.3257  ?    11.477   6.1271   13.564   6.1079   39.395   11.113   42.800   10.675 -3.405296 15.40984     ? 
1 1 1    9   29   21 o   58.298   6.9637   24.328   5.2403  ?    18.819   7.1484   30.728   7.7048   50.377   10.896   66.219   8.6747 -15.84175 13.92741     ? 
1 1 1    9   29   22 o   50.794   7.6402   18.993   5.0447  ?    16.730   6.9173   21.564   7.3730   47.402   11.079   54.186   10.524 -6.783031 15.28036     ? 
1 1 1    9   29   23 o   36.678   8.0706   9.6388   4.4189  ?    11.675   6.4848   7.8740   6.0377   39.686   11.510   33.669   11.316 6.016361 16.14113     ? 
1 1 1    9   29   24 o   68.679   7.2720   35.791   6.1500  ?    26.514   9.4698   42.558   8.0876   59.176   12.331   78.181   7.7124 -19.00505 14.54409     ? 
1 1 1    9   29   25 o   85.963   6.2541   53.361   7.0103  ?    46.749   10.810   58.160   9.2093   80.642   9.9940   91.285   7.5215 -10.64259 12.50812     ? 
1 1 1    9   29   26 o  109.553   6.2434   89.389   8.6381  ?    66.819   13.469  105.157   11.258   95.993   10.461  123.113   6.8177 -27.12038 12.48675     ? 
1 1 1    9   29   27 o   59.611   16.857   33.214   22.152  ?    51.341   29.437   9.5463   33.637   69.320   24.885   49.902   22.746 19.41807 33.71407     ? 
1 1 1    9   29   28 o   21.895   6.9587  -2.0448   4.3114  ?   -4.7326   6.6534  -0.0992   5.6608   21.016   9.7706   22.775   9.9111 -1.759274 13.91737     ? 
1 1 1    9   29   29 o   37.650   8.6477   11.106   4.9920  ?    11.347   6.7323   10.813   7.4402   38.019   11.888   37.280   12.562 0.7388344 17.29538     ? 
1 1 1    9   29   30 o   48.467   10.517   20.185   7.5860  ?    16.654   10.688   23.770   10.769   44.272   15.055   52.663   14.690 -8.391640 21.03464     ? 
1 1 1    9   29   31 o   32.077   8.6766   7.0534   5.1659  ?    6.9341   8.0328   7.1375   6.7459   32.388   12.696   31.767   11.830 0.6209927 17.35320     ? 
1 1 1    9   29   32 o   47.202   9.6320   19.095   6.4828  ?    15.667   8.8001   23.164   9.5865   42.601   13.626   51.803   13.617 -9.202003 19.26408     ? 
1 1 1    9   29   33 o   23.939   7.1965  -1.5580   4.5656  ?    6.3058   6.5470  -9.0024   6.3700   30.233   11.565   17.645   8.5674 12.58746 14.39304     ? 
1 1 1    9   29   34 f   41.872   8.9251   15.644   5.4718  ?    17.619   7.7056   13.635   7.7714   44.707   12.410   39.037   12.830 5.669846 17.85012     ? 
1 1 1    9   30    0 o   75.253   9.3942   43.503   7.9566  ?    46.703   10.030   38.071   13.068   81.235   9.5512   69.271   16.180 -0.000000 0.000000     ? 
1 1 1    9   30    1 f  122.776   5.8450  103.933   9.5492  ?    89.072   13.486  118.876   13.523  113.730   8.8407  131.821   7.6484 -18.09058 11.68998     ? 
1 1 1    9   30    2 o  175.135   5.5538  210.077   13.046  ?   212.134   18.551  208.065   18.350  175.981   7.8592  174.289   7.8493 1.691345 11.10757     ? 
1 1 1    9   30    3 o  101.485   5.5235   69.746   7.4283  ?    75.645   11.603   65.650   9.6697  104.958   8.2421   98.012   7.3554 6.946129 11.04690     ? 
1 1 1    9   30    4 o   51.148   6.7104   18.600   4.4689  ?    21.308   6.2210   15.713   6.4238   55.676   8.3304   46.620   10.523 9.055725 13.42080     ? 
1 1 1    9   30    5 o  178.909   5.2382  222.221   12.311  ?   199.968   18.842  238.799   16.262  170.559   8.2361  187.259   6.4746 -16.69942 10.47632     ? 
1 1 1    9   30    6 o   61.258   5.9750   24.650   4.7626  ?    21.201   5.9207   30.974   8.0166   55.563   7.9444   66.953   8.9267 -11.39000 11.94992     ? 
1 1 1    9   30    7 o   50.938   7.1239   18.386   4.5652  ?    18.308   5.6634   18.532   7.7144   51.571   8.1874   50.306   11.661 1.265034 14.24785     ? 
1 1 1    9   30    8 o  103.573   5.1933   72.919   6.9519  ?    71.272   8.6942   75.838   11.576  102.250   6.3393  104.895   8.2278 -2.644951 10.38665     ? 
1 1 1    9   30    9 o  127.494   5.8640  117.613   8.5226  ?   123.279   9.9050  101.458   16.726  134.719   5.4815  120.269   10.368 14.45027 11.72800     ? 
1 1 1    9   30   10 o   82.612   6.1725   47.697   5.9295  ?    48.136   6.8815   46.431   11.684   84.038   6.1050   81.187   10.730 2.851723 12.34499     ? 
1 1 1    9   30   11 o   59.316   6.5692   22.236   4.7550  ?    19.423   5.5296   30.221   9.3159   53.113   7.7619   65.520   10.601 -12.40652 13.13843     ? 
1 1 1    9   30   12 o   81.688   6.0953   44.712   5.9198  ?    43.014   6.8727   49.592   11.653   79.356   6.4570   84.021   10.340 -4.665207 12.19063     ? 
1 1 1    9   30   13 f   92.247   6.5076   58.669   7.7332  ?    57.125   9.6280   61.474   12.982   91.011   7.8871   93.483   10.353 -2.472809 13.01519     ? 
1 1 1    9   30   14 f  169.432   5.7057  198.724   12.948  ?   186.226   18.264  211.352   18.359  163.917   8.3070  174.946   7.8239 -11.02823 11.41139     ? 
1 1 1    9   30   15 o   75.013   6.4624   40.111   6.2574  ?    42.467   8.0029   36.405   10.037   78.385   7.6119   71.641   10.446 6.743690 12.92481     ? 
1 1 1    9   30   16 o  218.262   5.3602  333.192   15.406  ?   350.386   20.309  309.884   23.646  225.710   6.7082  210.815   8.3622 14.89467 10.72042     ? 
1 1 1    9   30   17 o  131.654   6.3468  120.311   10.354  ?   117.925   12.424  125.735   18.733  130.672   7.0884  132.635   10.530 -1.963272 12.69352     ? 
1 1 1    9   30   18 o   17.827   5.6532  -2.5384   2.8411  ?   -4.8114   3.7281   0.6104   4.3880   14.403   6.8796   21.251   8.9724 -6.848033 11.30633     ? 
1 1 1    9   30   19 o   99.707   5.5496   68.828   7.3869  ?    66.874   9.9190   71.261   11.068   98.261   7.5260  101.152   8.1580 -2.891251 11.09927     ? 
1 1 1    9   30   20 o   38.004   7.8498   10.473   4.2853  ?    8.3497   5.8296   12.969   6.3208   34.270   11.104   41.737   11.099 -7.467430 15.69957     ? 
1 1 1    9   30   21 o   48.587   7.1470   17.635   4.6517  ?    25.735   6.6174   9.7233   6.5402   60.650   8.1346   36.524   11.754 24.12543 14.29407     ? 
1 1 1    9   30   22 f   71.918   5.9930   36.456   5.7760  ?    37.058   8.3699   35.908   7.9809   72.426   8.6160   71.410   8.3324 1.015648 11.98599     ? 
1 1 1    9   30   23 o   72.293   7.2590   38.999   6.6419  ?    30.258   9.6964   46.725   9.1165   63.192   11.876   81.394   8.3505 -18.20224 14.51790     ? 
1 1 1    9   30   24 o  129.902   15.112  149.585   25.555  ?   127.999   33.879  178.079   38.924  117.598   22.294  142.207   20.407 -24.60880 30.22356     ? 
1 1 1    9   30   25 o   31.663   8.0499   6.7152   4.4865  ?    3.4023   7.2026   8.8155   5.7349   28.766   11.761   34.559   10.994 -5.792728 16.09977     ? 
1 1 1    9   30   26 o   84.129   6.0640   51.098   6.7984  ?    45.815   9.7533   56.090   9.4812   79.493   9.1475   88.766   7.9633 -9.273239 12.12807     ? 
1 1 1    9   30   27 f  108.686   6.5455   87.492   9.2775  ?    65.541   13.066  109.808   13.175   93.543   10.414  123.830   7.9323 -30.28698 13.09099     ? 
1 1 1    9   30   28 o   22.324   6.8116  -1.6115   4.1412  ?   -8.2395   6.1207   3.9840   5.6239   17.725   8.5561   26.922   10.601 -9.196589 13.62317     ? 
1 1 1    9   30   29 o   82.024   7.6671   51.212   8.3812  ?    44.911   11.181   59.294   12.663   76.248   10.932   87.800   10.753 -11.55196 15.33417     ? 
1 1 1    9   30   30 o   45.555   10.439   11.696   6.9100  ?    36.525   14.467   4.3576   7.8651   61.714   16.956   29.397   12.182 32.31717 20.87838     ? 
1 1 1    9   30   31 o   87.199   8.7886   64.557   9.2877  ?    50.508   14.655   73.986   12.007   74.970   15.096   99.428   9.0030 -24.45813 17.57711     ? 
1 1 1    9   30   32 o   77.382   8.8394   47.824   8.1571  ?    42.837   9.6103   60.676   15.427   74.057   9.6750   80.708   14.796 -6.651932 17.67880     ? 
1 1 1    9   31    0 o  173.826   8.2402  210.870   18.450  ?   209.378   23.442  213.299   29.909  173.881   10.130  173.770   13.000 0.000000 0.000000     ? 
1 1 1    9   31    1 o   92.852   6.7493   60.673   8.2831  ?    63.816   11.017   56.586   12.562   95.997   8.5565   89.708   10.440 6.289574 13.49855     ? 
1 1 1    9   31    2 o  138.934   4.8089  132.307   8.9335  ?   119.925   12.585  144.884   12.684  132.248   7.0946  145.619   6.4938 -13.37100 9.617870     ? 
1 1 1    9   31    3 o   17.578   5.5431  -3.0447   2.9817  ?   -9.9186   4.8632   1.0956   3.7743   14.495   7.1313   20.660   8.4882 -6.165061 11.08628     ? 
1 1 1    9   31    4 o   51.847   7.4364   19.949   4.9430  ?    16.225   7.8248   22.421   6.3763   46.763   12.308   56.932   8.3501 -10.16904 14.87285     ? 
1 1 1    9   31    5 o   33.061   8.9820   5.7457   4.9380  ?    6.1020   10.346   5.6407   5.6193   35.902   14.302   30.220   10.870 5.682186 17.96405     ? 
1 1 1    9   31    6 o  134.560   5.2961  123.207   9.4924  ?   113.074   12.553  136.740   14.507  128.259   7.2968  140.860   7.6780 -12.60104 10.59226     ? 
1 1 1    9   31    7 o  107.221   5.8043   79.540   8.3437  ?    76.721   11.604   82.557   12.006  105.252   8.2195  109.191   8.1976 -3.938683 11.60863     ? 
1 1 1    9   31    8 o   35.992   8.1581   9.2245   4.4613  ?    9.8239   6.0133   8.4907   6.6537   36.857   11.185   35.127   11.879 1.730263 16.31623     ? 
1 1 1    9   31    9 o  142.752   5.8150  137.213   10.726  ?   126.259   13.268  157.873   18.222  135.303   7.3111  150.201   9.0446 -14.89857 11.62998     ? 
1 1 1    9   31   10 o   81.466   6.3704   44.981   6.5568  ?    42.118   7.9265   51.186   11.669   78.012   7.5752   84.920   10.244 -6.907814 12.74085     ? 
1 1 1    9   31   11 o   65.761   7.5827   31.379   6.1910  ?    31.554   7.6943   31.059   10.426   67.191   8.5375   64.330   12.534 2.860870 15.16545     ? 
1 1 1    9   31   12 o   84.823   6.5860   50.230   6.9442  ?    49.389   8.3620   52.100   12.465   84.462   7.3811   85.185   10.910 -0.7224731 13.17192     ? 
1 1 1    9   31   13 o   45.937   8.9753   15.873   5.5985  ?    15.431   7.0971   16.601   9.1094   45.331   11.619   46.543   13.683 -1.211727 17.95054     ? 
1 1 1    9   31   14 o   98.965   5.8385   68.395   7.6091  ?    68.724   9.8930   67.918   11.906   99.633   7.4029   98.298   9.0305 1.334824 11.67706     ? 
1 1 1    9   31   15 o   77.711   6.5286   43.413   6.5735  ?    47.038   8.5260   38.101   10.322   82.347   7.7192   73.075   10.531 9.271645 13.05714     ? 
1 1 1    9   31   16 o   70.412   8.5371   38.300   6.7622  ?    40.354   7.9262   32.809   12.963   76.231   7.7519   64.593   15.213 11.63768 17.07415     ? 
1 1 1    9   31   17 o  139.315   5.7176  130.991   9.7370  ?   124.644   11.486  147.202   18.357  134.592   6.3624  144.038   9.5018 -9.446442 11.43518     ? 
1 1 1    9   31   18 o   70.834   6.1091   35.126   5.7744  ?    30.725   7.8109   40.430   8.5751   65.899   8.8368   75.769   8.4377 -9.869324 12.21816     ? 
1 1 1    9   31   19 o   30.965   7.5281   6.5668   3.7832  ?    7.3235   5.4860   5.8807   5.2242   32.192   10.787   29.738   10.504 2.454376 15.05613     ? 
1 1 1    9   31   20 o   32.273   6.6999   7.3865   3.5336  ?    1.5441   5.2793   12.128   4.7561   23.932   9.9545   40.615   8.9701 -16.68314 13.39980     ? 
1 1 1    9   31   21 o  141.693   5.4256  142.123   10.170  ?   128.399   15.187  153.278   13.692  134.828   8.3980  148.557   6.8717 -13.72935 10.85113     ? 
1 1 1    9   31   22 o   67.454   6.3164   32.166   5.6864  ?    36.394   8.5435   28.804   7.6192   71.399   8.9211   63.509   8.9444 7.890373 12.63281     ? 
1 1 1    9   31   23 o   93.499   5.6216   62.226   7.0468  ?    60.480   9.9952   63.953   9.9365   92.097   8.0913   94.900   7.8063 -2.802849 11.24312     ? 
1 1 1    9   31   24 f   34.479   8.4076   8.7870   4.8131  ?    11.452   6.8622   6.2060   6.7527   38.079   12.017   30.880   11.762 7.198984 16.81512     ? 
1 1 1    9   31   25 o   33.584   8.1666   6.9092   4.8921  ?    14.302   7.3563   1.0475   6.5506   42.126   12.271   25.042   10.779 17.08325 16.33314     ? 
1 1 1    9   31   26 o   28.886   7.2017   3.3609   4.3668  ?   -5.7564   6.3105   11.738   6.0491   19.371   9.1656   38.401   11.111 -19.02977 14.40330     ? 
1 1 1    9   31   27 o   55.093   8.3077   25.686   6.0119  ?    17.982   9.2741   31.270   7.8956   45.331   13.917   64.855   9.0765 -19.52328 16.61534     ? 
1 1 1    9   31   28 o   83.301   7.5889   56.495   7.6132  ?    39.657   11.665   68.988   10.048   68.921   13.098   97.681   7.6692 -28.76041 15.17778     ? 
1 1 1    9   31   29 o   50.426   9.7950   23.611   6.8575  ?    20.647   11.110   25.436   8.7162   46.033   15.350   54.820   12.171 -8.786819 19.58993     ? 
1 1 1    9   31   30 o   59.987   8.7599   31.029   6.9725  ?    21.496   9.4925   42.198   10.275   47.616   13.959   72.359   10.587 -24.74274 17.51973     ? 
1 1 1    9   32    0 o   73.129   9.3685   41.196   7.8247  ?    42.613   9.8700   38.798   12.838   76.785   10.062   69.473   15.806 -0.000000 0.000000     ? 
1 1 1    9   32    1 f   54.852   7.6441   22.609   5.2656  ?    19.539   8.7056   24.381   6.6122   50.623   12.810   59.081   8.3441 -8.457409 15.28828     ? 
1 1 1    9   32    2 o  125.864   5.4140  110.836   8.9822  ?   104.580   13.806  115.427   11.828  122.317   8.4152  129.411   6.8140 -7.093636 10.82802     ? 
1 1 1    9   32    3 o   65.281   6.4070   30.993   5.2194  ?    41.026   7.4070   21.098   7.3559   77.040   7.1681   53.522   10.622 23.51769 12.81395     ? 
1 1 1    9   32    4 o   79.012   5.6211   43.539   5.9384  ?    47.239   8.3817   39.809   8.4148   82.523   7.5724   75.501   8.3094 7.021782 11.24223     ? 
1 1 1    9   32    5 o  136.275   5.4146  129.486   9.7220  ?   125.575   15.092  132.260   12.711  134.043   8.3941  138.507   6.8419 -4.464233 10.82922     ? 
1 1 1    9   32    6 o   56.609   7.3299   23.461   5.3050  ?    21.905   8.3326   24.521   6.8794   54.057   11.822   59.161   8.6695 -5.103939 14.65983     ? 
1 1 1    9   32    7 o   49.069   8.1360   17.632   5.2562  ?    14.342   6.9605   21.998   8.0179   43.743   11.654   54.394   11.356 -10.65118 16.27194     ? 
1 1 1    9   32    8 o   72.004   7.5861   37.194   7.2259  ?    36.325   11.073   37.839   9.5360   70.866   11.650   73.142   9.7202 -2.275940 15.17230     ? 
1 1 1    9   32    9 o  120.640   5.5676  100.955   8.9418  ?    99.956   11.920  102.242   13.523  120.204   7.3930  121.075   8.3270 -0.8708191 11.13526     ? 
1 1 1    9   32   10 o  101.802   6.4785   72.866   8.4642  ?    72.754   10.559   73.066   14.158  102.399   7.6879  101.205   10.430 1.193604 12.95695     ? 
1 1 1    9   32   11 o  141.245   6.4411  140.998   11.989  ?   143.248   15.666  137.817   18.625  143.285   8.1516  139.204   9.9750 4.080383 12.88212     ? 
1 1 1    9   32   12 o   35.913   7.8920   6.3318   4.1059  ?    2.4578   4.7780   17.268   8.0281   24.301   9.7068   47.526   12.446 -23.22530 15.78398     ? 
1 1 1    9   32   13 o   96.516   6.2161   65.077   7.4098  ?    63.887   8.8745   67.816   13.465   96.027   6.8901   97.006   10.348 -0.9786072 12.43228     ? 
1 1 1    9   32   14 o  163.369   5.8566  189.186   11.651  ?   191.184   13.913  184.496   21.318  166.508   6.2297  160.229   9.9193 6.278946 11.71327     ? 
1 1 1    9   32   15 o   73.819   10.820   46.666   8.7903  ?    49.393   9.9716   37.160   18.619   83.408   8.9132   64.229   19.719 19.17828 21.64003     ? 
1 1 1    9   32   16 o   41.499   8.4563   13.891   5.1129  ?    16.678   6.2330   8.1566   8.9395   47.322   10.126   35.677   13.546 11.64527 16.91259     ? 
1 1 1    9   32   17 o   49.295   8.9835   17.585   6.2133  ?    10.086   8.0311   28.765   9.8062   37.351   13.036   61.240   12.364 -23.88979 17.96691     ? 
1 1 1    9   32   18 o   47.031   8.1648   16.661   5.0278  ?    18.677   8.0142   15.352   6.4564   49.068   12.222   44.993   10.829 4.074364 16.32965     ? 
1 1 1    9   32   19 o  100.370   5.9620   71.904   8.0076  ?    77.686   11.374   66.220   11.276  104.601   8.1066   96.139   8.7444 8.461784 11.92402     ? 
1 1 1    9   32   20 o   97.568   5.7405   68.096   7.4715  ?    69.071   11.184   67.311   10.041   97.884   8.5182   97.252   7.6976 0.6317368 11.48100     ? 
1 1 1    9   32   21 o   31.754   8.0494   7.1500   4.3875  ?    5.8235   6.2750   8.4189   6.1371   29.996   11.359   33.511   11.408 -3.515190 16.09883     ? 
1 1 1    9   32   22 f   54.255   7.6747   22.841   5.3879  ?    22.195   7.7117   23.457   7.5307   53.290   11.147   55.220   10.552 -1.930046 15.34949     ? 
1 1 1    9   32   23 o   48.248   8.1145   18.603   5.1905  ?    15.983   7.1408   21.538   7.5578   44.356   11.797   52.140   11.145 -7.784069 16.22901     ? 
1 1 1    9   32   24 o  141.360   5.6108  144.489   10.567  ?   139.733   14.069  150.646   16.007  139.237   7.5331  143.483   8.3173 -4.246353 11.22163     ? 
1 1 1    9   32   25 o  139.886   5.9835  143.648   11.207  ?   134.085   15.793  153.349   15.906  134.799   8.7348  144.973   8.1799 -10.17375 11.96694     ? 
1 1 1    9   32   26 o   77.197   8.0490   50.038   7.4957  ?    36.400   11.659   59.647   9.7863   64.376   13.909   90.018   8.1051 -25.64274 16.09804     ? 
1 1 1    9   32   27 o   24.757   7.2584  -0.3422   4.7440  ?  -10.5538   7.0742   8.0029   6.3951   17.941   8.7801   31.573   11.561 -13.63150 14.51676     ? 
1 1 1    9   33    0 o   59.302   11.044   28.540   7.2865  ?    26.567   8.9710   32.366   12.491   57.651   13.333   60.953   17.611 -0.000000 0.000000     ? 
1 1 1    9   33    1 o  157.659   4.8389  171.995   10.229  ?   178.065   14.504  165.990   14.427  160.501   6.7375  154.818   6.9474 5.682983 9.677817     ? 
1 1 1    9   33    2 o   63.412   7.5725   29.290   6.1650  ?    30.090   9.7428   28.756   7.9617   63.204   11.930   63.620   9.3301 -0.4160309 15.14496     ? 
1 1 1    9   33    3 o  122.469   5.4410  103.878   8.8434  ?   110.260   13.681   99.298   11.590  125.392   8.1345  119.546   7.2282 5.846169 10.88194     ? 
1 1 1    9   33    4 o   65.554   6.7374   30.073   5.8567  ?    34.656   9.1660   26.910   7.6137   69.572   9.8225   61.537   9.2244 8.035110 13.47479     ? 
1 1 1    9   33    5 o  107.200   6.1354   79.488   8.5079  ?    87.770   14.296   74.945   10.587  110.808   9.6185  103.593   7.6194 7.215538 12.27071     ? 
1 1 1    9   33    6 o  126.828   5.4138  113.382   9.1136  ?   103.655   13.496  121.535   12.356  121.339   8.2924  132.317   6.9623 -10.97753 10.82763     ? 
1 1 1    9   33    7 o  178.304   5.1494  223.073   11.836  ?   227.678   14.929  215.280   19.419  181.776   6.1229  174.832   8.2811 6.943802 10.29888     ? 
1 1 1    9   33    8 o  116.981   5.4416   96.736   8.1832  ?    99.465   10.312   92.094   13.449  119.982   6.4076  113.979   8.7970 6.002541 10.88319     ? 
1 1 1    9   33    9 o  159.279   5.1566  176.877   10.632  ?   176.981   13.412  176.703   17.440  160.148   6.2439  158.409   8.2083 1.739212 10.31321     ? 
1 1 1    9   33   10 o  148.459   5.1525  151.948   9.9409  ?   146.847   12.509  160.694   16.378  145.763   6.3978  151.155   8.0783 -5.391769 10.30491     ? 
1 1 1    9   33   11 o  106.425   6.4164   81.458   8.3199  ?    82.765   9.9616   78.444   15.128  109.209   6.8006  103.640   10.883 5.569412 12.83287     ? 
1 1 1    9   33   12 o   70.920   17.984   55.135   21.317  ?    55.619   24.616   53.682   42.631   75.407   22.574   66.432   28.003 8.975014 35.96873     ? 
1 1 1    9   33   13 o  160.755   5.9459  177.297   12.328  ?   163.247   15.222  204.089   21.019  152.720   7.4309  168.790   9.2843 -16.06979 11.89186     ? 
1 1 1    9   33   14 o  139.928   8.6233  148.687   12.512  ?   149.540   13.966  145.214   28.163  146.177   7.1231  133.678   15.707 12.49829 17.24662     ? 
1 1 1    9   33   15 o  102.357   7.4341   82.057   8.8329  ?    88.233   10.508   67.185   16.306  112.073   6.9904   92.642   13.122 19.43090 14.86813     ? 
1 1 1    9   33   16 o   49.021   7.8892   20.351   5.4263  ?    27.738   7.0487   9.6046   8.5019   61.999   8.4762   36.042   13.308 25.95682 15.77842     ? 
1 1 1    9   33   17 o   30.964   8.1113   6.4547   4.2907  ?    6.4579   5.2081   6.4479   7.5703   30.090   10.498   31.838   12.368 -1.747459 16.22254     ? 
1 1 1    9   33   18 o   20.304   6.4207  -0.6649   3.2965  ?    0.2612   3.8287  -3.3185   6.4811   19.228   8.2579   21.379   9.8341 -2.151674 12.84139     ? 
1 1 1    9   33   19 o   41.086   7.6150   13.348   4.4170  ?    8.7723   6.2318   17.967   6.2615   33.844   11.496   48.328   9.9896 -14.48410 15.22992     ? 
1 1 1    9   33   20 o   55.748   8.1055   25.084   5.8187  ?    26.563   7.4953   22.842   9.2309   59.637   9.3702   51.859   13.229 7.778179 16.21093     ? 
1 1 1    9   33   21 o   93.946   5.9246   64.212   7.4279  ?    60.496   9.9231   68.947   11.202   91.117   8.1194   96.775   8.6300 -5.657722 11.84911     ? 
1 1 1    9   33   22 o  154.774   5.5105  173.120   11.352  ?   168.820   15.083  178.739   17.240  153.224   7.3389  156.324   8.2221 -3.099762 11.02098     ? 
1 1 1    9   33   23 o   38.114   7.8302   11.658   4.6531  ?    5.4769   6.4844   18.220   6.6810   28.863   11.378   47.365   10.761 -18.50229 15.66044     ? 
1 1 1    9   33   24 o   55.661   7.5245   25.343   5.4087  ?    25.388   7.8095   25.302   7.4982   55.479   10.884   55.843   10.393 -0.3640862 15.04895     ? 
1 1 1    9   34    0 o   19.857   9.5092  -3.3703   4.7173  ?   -4.9846   5.1052   6.0569   12.337   12.031   8.4267   27.683   17.050 -0.000000 0.000000     ? 
1 1 1    9   34    1 f   38.136   7.6071   10.911   4.1370  ?    13.599   5.8793   8.2752   5.8222   42.497   10.399   33.776   11.105 8.720783 15.21412     ? 
1 1 1    9   34    2 o   81.998   5.5916   47.335   6.1437  ?    45.313   8.7281   49.321   8.6494   80.158   8.1180   83.838   7.6917 -3.680489 11.18317     ? 
1 1 1    9   34    3 o  103.489   5.2907   75.002   7.3436  ?    76.031   10.424   73.989   10.347  104.207   7.4581  102.771   7.5062 1.436485 10.58142     ? 
1 1 1    9   34    4 o  126.661   5.1158  112.290   8.6707  ?   103.906   12.276  120.636   12.248  121.731   7.5186  131.591   6.9394 -9.859787 10.23155     ? 
1 1 1    9   34    5 o   88.376   6.1609   55.891   7.1480  ?    54.445   11.210   56.883   9.2793   86.833   9.6246   89.919   7.6937 -3.086479 12.32175     ? 
1 1 1    9   34    6 o   50.191   8.7530   20.186   5.7578  ?    17.679   9.5508   21.618   7.2167   46.755   14.076   53.626   10.408 -6.870583 17.50594     ? 
1 1 1    9   34    7 o   87.388   6.5457   55.684   7.5875  ?    49.938   11.141   60.656   10.362   82.574   10.059   92.202   8.3789 -9.628494 13.09144     ? 
1 1 1    9   34    8 o   56.181   8.6016   24.880   6.2933  ?    25.790   8.7928   23.923   9.0113   57.508   11.795   54.853   12.523 2.655025 17.20324     ? 
1 1 1    9   34    9 o  136.543   6.0030  134.361   10.973  ?   143.418   15.516  125.301   15.519  141.490   8.1760  131.596   8.7920 9.893967 12.00610     ? 
1 1 1    9   34   10 o  117.379   6.7749  102.377   10.495  ?    93.985   15.832  108.957   14.018  111.942   10.544  122.816   8.5097 -10.87389 13.54973     ? 
1 1 1    9   34   11 o  182.084   6.6164  244.721   15.750  ?   235.482   24.831  250.940   20.372  177.262   10.444  186.905   8.1263 -9.642380 13.23283     ? 
1 1 1    9   34   12 o  106.284   6.8611   86.211   9.0728  ?    93.034   11.292   73.784   15.240  114.506   7.3522   98.063   11.586 16.44263 13.72226     ? 
1 1 1    9   34   13 o  124.069   6.4940  115.676   9.9638  ?   121.754   12.223  103.636   17.203  131.314   6.9395  116.824   10.979 14.49038 12.98805     ? 
1 1 1    9   34   14 o   38.572   10.196   9.0025   5.2281  ?    7.5851   5.6055   18.480   14.495   31.896   10.903   45.249   17.233 -13.35338 20.39211     ? 
1 1 1    9   34   15 o   63.038   7.4417   28.639   5.6226  ?    25.766   6.6256   36.034   10.628   59.451   8.3088   66.625   12.348 -7.173813 14.88333     ? 
1 1 1    9   34   16 o   27.624   7.2560   3.2871   3.3339  ?    1.0041   3.8711   9.8418   6.5595   20.102   8.4542   35.146   11.795 -15.04367 14.51197     ? 
1 1 1    9   34   17 f   33.205   8.5619   8.1003   4.5887  ?    8.0082   5.3350   8.3623   8.9951   32.234   10.632   34.176   13.423 -1.941978 17.12375     ? 
1 1 1    9   34   18 o   34.245   8.5044   9.4740   5.0586  ?    11.904   6.0174   3.6194   9.3409   38.399   11.073   30.092   12.910 8.306410 17.00879     ? 
1 1 1    9   34   19 o   54.088   8.9298   26.909   6.0617  ?    29.520   7.0669   19.639   11.792   63.154   8.3426   45.023   15.791 18.13171 17.85959     ? 
1 1 1    9   34   20 o  103.248   5.9521   79.340   8.1975  ?    71.936   10.922   88.893   12.406   97.925   8.3152  108.572   8.5187 -10.64684 11.90422     ? 
1 1 1    9   35    0 o  145.413   7.5112  156.628   13.950  ?   126.930   21.005  180.063   18.659  130.940   12.203  159.885   8.7609 0.000000 0.000000     ? 
1 1 1    9   35    1 o   32.800   7.4141   8.1500   3.7101  ?    7.0293   5.3883   9.1603   5.1161   31.052   10.687   34.547   10.280 -3.495615 14.82830     ? 
1 1 1    9   35    2 o   89.344   5.4017   56.956   6.4725  ?    57.393   9.2304   56.532   9.0786   89.656   7.6757   89.032   7.6023 0.6237564 10.80331     ? 
1 1 1    9   35    3 o   70.034   6.5930   35.958   6.1302  ?    36.751   9.3793   35.367   8.0996   70.280   9.9498   69.788   8.6529 0.4918213 13.18597     ? 
1 1 1    9   35    4 o   77.183   6.0679   42.785   6.2421  ?    47.520   9.5030   39.192   8.2785   80.765   8.7723   73.600   8.3859 7.164894 12.13575     ? 
1 1 1    9   35    5 o   35.858   8.2082   10.111   4.6617  ?    6.8519   7.0398   12.657   6.2213   31.748   12.029   39.967   11.171 -8.219597 16.41642     ? 
1 1 1    9   35    6 f   50.618   7.5296   20.104   4.9285  ?    18.794   7.3460   21.176   6.6464   48.518   11.469   52.718   9.7589 -4.200176 15.05922     ? 
1 1 1    9   35    7 o   88.249   6.0827   56.960   7.1247  ?    56.918   10.849   56.992   9.4472   87.669   9.2264   88.829   7.9291 -1.160263 12.16542     ? 
1 1 1    9   35    8 o   56.951   7.1934   25.081   5.2909  ?    30.579   7.5072   19.655   7.4578   64.511   8.6761   49.390   11.476 15.12041 14.38682     ? 
1 1 1    9   35    9 o   28.021   6.3464   5.5164   3.4207  ?    9.9325   4.1329  -4.0892   6.0953   36.118   8.6460   19.925   9.2927 16.19296 12.69288     ? 
1 1 1    9   35   10 o   86.960   6.5408   55.953   7.5964  ?    50.405   10.220   62.801   11.355   82.162   9.2740   91.758   9.2260 -9.596382 13.08156     ? 
1 1 1    9   35   11 o   61.708   7.5932   29.408   6.0940  ?    27.929   8.0371   31.407   9.3469   60.785   9.8577   62.631   11.552 -1.845554 15.18634     ? 
1 1 1    9   35   12 o   53.785   9.6847   23.286   6.1128  ?    21.866   6.9024   28.450   13.162   53.090   10.061   54.479   16.551 -1.388935 19.36947     ? 
1 1 1    9   35   13 o   73.637   7.1380   38.903   7.0502  ?    38.903   7.0502   0.0000   0.0000   73.637   7.1380  ?   ?       ?      ?     ? 
1 1 1    9   35   14 o   71.728   8.9403   36.377   6.3348  ?    32.987   6.8980   54.628   16.006   67.269   7.6451   76.187   16.164 -8.917435 17.88054     ? 
1 1 1    9   35   15 o   84.025   9.5773   58.150   7.2946  ?    56.858   7.9267   65.294   18.641   88.864   6.6503   79.186   17.963 9.678230 19.15465     ? 
1 1 1    9   35   16 f   55.503   8.7009   36.425   6.9699  ?    43.373   7.7288   6.1642   16.129   76.653   7.5172   34.354   15.694 42.29986 17.40176     ? 
1 1 1    9   36    0 o   44.233   10.489   25.165   7.5777  ?   -2.5703   19.911   29.862   8.1943   26.309   17.979   62.157   10.808 0.000000 0.000000     ? 
1 1 1    9   36    1 o  112.760   5.9778   93.665   9.0396  ?    92.644   12.845   94.667   12.724  112.039   8.5474  113.481   8.3593 -1.442078 11.95561     ? 
1 1 1    9   36    2 o   66.889   7.7523   35.595   6.6329  ?    27.940   9.4200   43.122   9.3412   57.900   12.496   75.879   9.1782 -17.97937 15.50460     ? 
1 1 1    9   36    3 o   88.382   5.9728   57.727   7.0325  ?    58.645   9.4835   56.606   10.482   89.683   7.8838   87.082   8.9745 2.600922 11.94552     ? 
1 1 1    9   36    4 o   78.430   6.8750   47.795   6.9265  ?    51.545   8.9224   42.107   10.988   83.963   7.9226   72.897   11.238 11.06624 13.75000     ? 
1 1 1    9   36    5 o  128.411   6.6294  124.590   11.236  ?   127.106   17.506  122.828   14.653  128.182   10.182  128.639   8.4921 -0.4565582 13.25875     ? 
1 1 1    9   36    6 o   69.403   7.1680   38.028   6.3957  ?    43.118   8.8247   32.396   9.2823   75.865   8.6723   62.941   11.415 12.92380 14.33601     ? 
1 1 1    9   36    7 o  132.260   6.6024  133.726   11.540  ?   135.301   17.861  132.597   15.120  131.475   10.128  133.045   8.4729 -1.569946 13.20483     ? 
1 1 1    9   36    8 o   53.502   8.0799   23.427   5.7548  ?    17.501   7.7095   30.886   8.6482   44.593   12.426   62.410   10.331 -17.81699 16.15975     ? 
1 1 1    9   36    9 o   50.472   9.8799   22.512   6.4637  ?    20.186   7.6701   28.214   12.006   48.351   11.906   52.593   15.770 -4.242512 19.75978     ? 
1 1 1    9   36   10 f   17.924   5.4568   1.1953   1.8794  ?    2.1768   1.9240 -19.2788   8.7874   18.142   6.3777   17.707   8.8562 0.4349308 10.91361     ? 
1 1 1   10    0    0 o  812.766   14.998  4450.73  163.240  180.000  4388.65  229.699  4514.08  232.032  807.020   21.254  818.511   21.167 0.000000 0.000000  1.00 
1 1 1   10    0    1 o  167.086   6.2750  188.993   13.971   90.000  186.080   19.752  191.909   19.764  165.774   8.9427  168.397   8.8052 0.000000 0.000000  0.79 
1 1 1   10    0    2 o  477.049   7.8260  1530.83   50.010  360.000  1562.08   71.036  1500.12   70.417  481.892   11.003  472.206   11.132 0.000000 0.000000  1.00 
1 1 1   10    0    3 o  220.015   7.2834  320.643   18.671   90.000  313.977   21.561  340.631   37.334  215.913   7.4654  224.117   12.508 -0.000000 0.000000  0.43 
1 1 1   10    0    4 o  328.045   7.8843  716.157   30.095  360.000  706.919   34.739  743.950   60.257  324.241   7.9986  331.849   13.589 -0.000000 0.000000  1.00 
1 1 1   10    0    5 o  522.291   9.4460  1839.15   57.271  270.000  1841.03   66.205  1833.56  114.155  523.382   9.4377  521.200   16.366 -0.000000 0.000000  1.00 
1 1 1   10    0    6 o  230.610   7.9244  359.052   22.990   0.0000  361.984   39.799  357.584   28.164  230.986   12.939  230.235   9.1530 -0.000000 0.000000  0.56 
1 1 1   10    0    7 o  719.946   9.7854  3488.13   94.396   90.000  3392.63  132.339  3587.04  134.682  709.892   13.911  730.000   13.766 0.000000 0.000000  1.00 
1 1 1   10    0    8 o  263.612   8.0766  467.770   26.853   0.0000  474.603   46.448  464.339   32.911  264.747   13.154  262.477   9.3753 -0.000000 0.000000  0.59 
1 1 1   10    0    9 o  520.792   10.052  1834.77   66.100  270.000  1805.19  113.869  1849.81   81.178  517.197   16.452  524.388   11.554 0.000000 0.000000  1.00 
1 1 1   10    0   10 f  302.907   6.8165  617.865   27.630  180.000  624.362   39.068  611.364   39.081  304.512   9.5868  301.302   9.6929 0.000000 0.000000  1.00 
1 1 1   10    0   11 o  197.725   7.8363  264.248   19.492   90.000  267.358   33.633  262.675   23.919  198.260   12.769  197.190   9.0874 -0.000000 0.000000  0.58 
1 1 1   10    0   12 o  534.418   10.137  1921.07   68.445   0.0000  1915.11   83.856  1932.96  118.470  533.572   11.730  535.263   16.537 0.000000 0.000000  1.00 
1 1 1   10    0   13 o  244.980   7.9121  397.688   24.562   90.000  430.103   42.673  381.628   30.036  252.084   12.694  237.877   9.4478 -0.000000 0.000000  0.97 
1 1 1   10    0   14 o  364.255   8.7203  890.489   40.159  180.000  905.041   69.433  883.173   49.228  366.210   14.184  362.300   10.148 -0.000000 0.000000  1.00 
1 1 1   10    0   15 o  387.390   7.3106  1009.44   37.923   90.000  1025.11   53.782  993.940   53.481  390.392   10.287  384.388   10.390 -0.000000 0.000000  0.99 
1 1 1   10    0   16 o  248.616   6.6357  416.585   22.055   0.0000  421.652   31.213  411.534   31.169  250.139   9.3326  247.093   9.4357 -0.000000 0.000000  0.03 
1 1 1   10    0   17 o  590.561   8.7451  2344.82   69.202  270.000  2334.08   97.717  2355.62   98.018  589.202   12.377  591.920   12.358 -0.000000 0.000000  1.00 
1 1 1   10    0   18 o  100.737   14.002   71.990   17.875  180.000   71.990   17.875   0.0000   0.0000  100.737   14.002  100.737   14.002 -0.000000 0.000000  1.00 
1 1 1   10    0   19 o  868.252   11.138  5070.23  129.615  270.000  5046.32  182.971  5094.30  183.636  866.195   15.760  870.310   15.743 -0.000000 0.000000  1.00 
1 1 1   10    0   20 o  181.094   8.1109  220.936   18.367   0.0000  228.240   32.094  217.379   22.398  182.940   13.239  179.247   9.3745 -0.000000 0.000000  0.98 
1 1 1   10    0   21 o   55.958   12.061   28.217   9.0415   90.000   40.673   12.332   13.737   13.296   74.314   13.759   37.603   19.814 0.000000 0.000000  0.24 
1 1 1   10    0   22 f  243.200   8.1435  395.458   25.000  180.000  386.715   30.585  413.061   43.397  239.464   9.5569  246.936   13.188 -0.000000 0.000000  0.18 
1 1 1   10    0   23 o  412.395   7.5483  1144.13   41.689  270.000  1136.71   58.983  1151.54   58.931  411.051   10.715  413.740   10.635 0.000000 0.000000  1.00 
1 1 1   10    0   24 o  743.697   12.310  3727.15  115.807  180.000  3724.22  199.777  3728.63  142.121  742.910   20.082  744.484   14.244 -0.000000 0.000000  1.00 
1 1 1   10    0   25 o  436.125   7.7173  1279.67   45.078   90.000  1289.35   63.604  1269.90   63.897  437.794   10.847  434.456   10.981 -0.000000 0.000000  0.96 
1 1 1   10    0   26 o  566.386   10.588  2168.58   75.698  180.000  2141.85  130.631  2182.10   92.883  563.276   17.327  569.496   12.172 0.000000 0.000000  1.00 
1 1 1   10    0   27 o  236.841   8.5178  388.220   25.170   90.000  405.534   31.038  354.966   43.015  245.217   9.4688  228.465   14.162 -0.000000 0.000000  0.28 
1 1 1   10    0   28 o  116.788   8.5158   88.899   12.510   0.0000  116.318   21.583   75.025   15.352  129.725   12.683  103.852   11.368 0.000000 0.000000  0.99 
1 1 1   10    0   29 o   37.175   11.393   13.228   6.5921   90.000   6.7997   9.7312   18.681   8.9616   28.231   16.187   46.119   16.038 0.000000 0.000000  0.61 
1 1 1   10    0   30 o  114.555   7.4661   90.274   11.239   0.0000   94.316   16.260   86.577   15.553  117.070   10.552  112.040   10.565 0.000000 0.000000  0.22 
1 1 1   10    0   31 o  135.785   7.1625  125.945   12.876   90.000  124.006   18.029  127.963   18.396  134.706   10.109  136.864   10.149 -0.000000 0.000000  0.93 
1 1 1   10    0   32 f   91.403   8.4583   59.265   9.7979  ?    62.471   13.493   55.689   14.251   94.500   11.039   88.306   12.819 -0.000000 0.000000     ? 
1 1 1   10    0   33 o  209.116   9.5867  295.935   26.761  ?    0.0000   0.0000  295.935   26.761  209.116   9.5867  209.116   9.5867 0.000000 0.000000     ? 
1 1 1   10    0   34 o  129.076   7.3127  114.153   12.466  ?   119.029   17.950  109.609   17.327  131.798   10.298  126.353   10.385 0.000000 0.000000     ? 
1 1 1   10    0   35 o   47.312   14.470   20.444   8.9616  ?    25.604   15.966   18.070   10.828   51.228   22.357   43.396   18.375 -0.000000 0.000000     ? 
1 1 1   10    0   36 o  136.343   8.9440  130.434   14.940  ?   123.870   25.677  133.793   18.369  132.805   14.896  139.881   9.9045 0.000000 0.000000     ? 
1 1 1   10    0   37 o   46.113   11.413   18.398   7.2030  ?    29.117   10.821   9.8698   9.6522   60.531   15.416   31.695   16.833 0.000000 0.000000     ? 
1 1 1   10    0   38 o  133.206   8.7844  123.899   14.682  ?   125.826   18.436  120.556   24.279  135.378   10.289  131.033   14.241 0.000000 0.000000     ? 
1 1 1   10    0   39 o  310.171   7.1837  652.319   29.807  ?   639.220   42.251  665.299   42.057  307.019   10.286  313.323   10.031 0.000000 0.000000     ? 
1 1 1   10    0   40 o  151.635   7.1398  157.638   14.357  ?   159.506   19.923  155.619   20.709  152.669   9.8224  150.601   10.365 -0.000000 0.000000     ? 
1 1 1   10    0   41 o  121.237   7.4922  101.677   11.919  ?   113.882   17.290   90.625   16.453  128.458   10.182  114.016   10.994 0.000000 0.000000     ? 
1 1 1   10    0   42 o   37.875   12.443   14.134   7.1262  ?    10.982   9.6216   17.964   10.606   32.883   16.984   42.867   18.189 -0.000000 0.000000     ? 
1 1 1   10    0   43 o   64.798   11.068   33.916   8.2953  ?    39.314   11.466   27.988   12.016   72.713   12.992   56.884   17.924 -0.000000 0.000000     ? 
1 1 1   10    0   44 o   85.549   9.1473   53.303   9.7615  ?    51.652   13.268   55.251   14.412   84.215   12.571   86.883   13.291 -0.000000 0.000000     ? 
1 1 1   10    0   45 o   51.691   14.723   22.440   8.9964  ?    18.190   10.407   35.010   17.896   43.152   17.991   60.229   23.312 -0.000000 0.000000     ? 
1 1 1   10    0   46 o   20.255   9.3617  -0.8856   6.0399  ?    1.7273   9.7666  -2.5037   7.6859   22.969   14.581   17.541   11.746 0.000000 0.000000     ? 
1 1 1   10    0   47 o   37.981   14.405   14.189   9.4439  ?    11.679   11.350   19.838   17.026   33.485   18.103   42.477   22.411 0.000000 0.000000     ? 
1 1 1   10    0   48 o   44.084   10.794   18.718   7.6444  ?    4.2839   11.376   30.601   10.322   26.136   16.220   62.031   14.248 0.000000 0.000000     ? 
1 1 1   10    0   49 f   54.113   13.023   30.145   9.4231  ?    36.405   11.661   18.364   15.997   67.930   14.578   40.296   21.585 -0.000000 0.000000     ? 
1 1 1   10    0   50 o   99.040   10.327   70.696   12.526  ?    90.184   20.487   59.062   15.829  109.981   14.608   88.098   14.602 -0.000000 0.000000     ? 
1 1 1   10    0   51 o   21.478   9.6840   1.4653   6.2692  ?    3.6655   8.3292  -1.4102   9.5220   22.849   14.042   20.108   13.339 -0.000000 0.000000     ? 
1 1 1   10    0   52 o   9.9258   5.1565 -17.8245   4.6565  ?  -16.9286   6.4988 -18.7696   6.6753   10.008   7.3422   9.8438   7.2421 -0.000000 0.000000     ? 
1 1 1   10    0   53 o   28.858   11.746   8.5671   7.3203  ?    5.6665   9.7673   12.285   11.057   25.261   15.374   32.454   17.762 -0.000000 0.000000     ? 
1 1 1   10    0   54 o   49.857   12.928   25.750   8.6700  ?    17.419   11.979   34.915   12.565   37.745   19.071   61.970   17.459 -0.000000 0.000000     ? 
1 1 1   10    0   55 o   28.027   11.873   8.0555   8.0708  ?    4.5073   10.994   12.202   11.886   24.530   15.529   31.525   17.965 -0.000000 0.000000     ? 
1 1 1   10    1    0 o  127.309   6.2727  110.367   10.586  360.000  115.022   15.061  105.822   14.882  130.032   8.7253  124.586   9.0142 -0.000000 0.000000  0.94 
1 1 1   10    1    1 o  437.514   5.3296  1285.49   31.276  107.000  1290.82   44.279  1280.19   44.183  438.418   7.5299  436.610   7.5446 1.808594 10.65927  0.98 
1 1 1   10    1    2 o  628.641   6.3605  2655.41   53.629   83.900  2619.42   75.593  2691.88   76.094  624.348   9.0267  632.933   8.9633 -8.585144 12.72094  0.99 
1 1 1   10    1    3 o  337.690   5.9708  763.020   25.544  284.600  756.772   31.283  775.521   44.250  335.719   6.9472  339.660   9.7129 -3.940277 11.94168  0.99 
1 1 1   10    1    4 o  558.050   7.2634  2082.81   51.287  231.200  2060.46   62.693  2128.04   89.174  553.788   8.4402  562.312   11.823 -8.523438 14.52671  0.98 
1 1 1   10    1    5 o  325.180   5.9513  712.520   24.478  122.300  716.652   30.034  704.346   42.246  326.691   6.8541  323.670   9.7310 3.021057 11.90254  0.94 
1 1 1   10    1    6 o  122.320   4.7201   99.969   7.6817  169.700   96.756   10.164  104.247   11.730  120.048   6.3124  124.592   7.0193 -4.543953 9.440229  0.48 
1 1 1   10    1    7 o  586.824   6.1254  2314.22   48.213  264.000  2325.01   68.283  2303.49   68.085  588.189   8.6550  585.458   8.6702 2.730652 12.25082  0.97 
1 1 1   10    1    8 o  290.591   4.7409  566.987   18.478  101.600  565.626   26.135  568.347   26.130  290.242   6.7133  290.941   6.6959 -0.6984253 9.481717  0.92 
1 1 1   10    1    9 o   74.346   4.5788   37.115   4.5643  255.700   38.256   6.4540   35.973   6.4558   75.491   6.3740   73.201   6.5752 2.290092 9.157557  0.67 
1 1 1   10    1   10 o  495.106   6.0782  1643.44   39.960  224.900  1669.35   61.202  1624.18   52.759  498.447   9.1542  491.765   7.9985 6.682098 12.15634  0.94 
1 1 1   10    1   11 o  386.109   5.5223  997.420   28.318  122.500  975.234   37.323  1027.52   43.472  381.102   7.3015  391.116   8.2867 -10.01373 11.04456  0.95 
1 1 1   10    1   12 o  294.642   4.7807  582.760   18.886  141.000  605.080   26.876  560.987   26.545  300.219   6.6743  289.066   6.8464 11.15335 9.561352  0.95 
1 1 1   10    1   13 o  506.504   5.7033  1722.73   38.744  283.200  1698.52   54.623  1747.24   54.964  502.921   8.0975  510.088   8.0336 -7.167023 11.40652  0.99 
1 1 1   10    1   14 o  287.247   5.1389  553.746   19.607  220.500  552.956   25.972  554.792   29.897  287.028   6.7462  287.467   7.7539 -0.4391174 10.27785  0.95 
1 1 1   10    1   15 o  240.001   4.6247  386.585   14.885  143.500  378.329   21.023  394.885   21.079  237.430   6.6014  242.573   6.4786 -5.142776 9.249368  0.48 
1 1 1   10    1   16 o  293.434   4.7969  577.863   18.880  288.900  578.955   26.693  576.770   26.707  293.711   6.7756  293.156   6.7920 0.5552979 9.593790  0.86 
1 1 1   10    1   17 o  190.711   5.2441  244.120   13.414  343.700  242.430   18.896  245.836   19.046  190.046   7.4127  191.376   7.4197 -1.330368 10.48813  0.88 
1 1 1   10    1   18 o  264.782   6.2935  483.652   21.632  125.200  409.482   33.572  536.304   28.286  246.901   10.138  282.664   7.4607 -35.76250 12.58697  0.88 
1 1 1   10    1   19 o   96.722   8.0093   68.535   8.0057  144.200   54.083   17.630   72.290   8.9855   89.655   14.661  103.790   6.4545 -14.13489 16.01855  0.78 
1 1 1   10    1   20 o  452.251   8.8876  1368.18   46.769   17.400  1388.52   93.601  1361.41   53.991  454.217   15.364  450.286   8.9395 3.931274 17.77512  0.96 
1 1 1   10    1   21 o  636.979   9.1230  2728.13   77.930  228.900  2802.93  110.802  2654.92  109.626  645.631   12.795  628.326   13.008 17.30481 18.24592  0.99 
1 1 1   10    1   22 o  289.801   5.2413  564.722   20.155  265.200  557.343   30.737  570.289   26.696  288.116   7.9538  291.486   6.8282 -3.370422 10.48266  0.88 
1 1 1   10    1   23 o  264.879   5.8274  471.352   19.578  316.600  470.538   33.686  471.767   24.059  264.650   9.4898  265.109   6.7658 -0.4587097 11.65477  0.56 
1 1 1   10    1   24 o  493.922   5.7041  1638.19   37.789  267.700  1626.54   53.349  1649.93   53.535  492.158   8.0815  495.686   8.0520 -3.528961 11.40819  0.97 
1 1 1   10    1   25 o  281.690   5.6231  532.836   21.236  123.900  511.252   29.858  554.931   30.210  275.912   8.0681  287.468   7.8349 -11.55597 11.24628  0.88 
1 1 1   10    1   26 o  257.084   4.8213  443.769   16.625   40.500  442.974   23.506  444.564   23.516  256.854   6.8229  257.315   6.8137 -0.4608765 9.642502  0.92 
1 1 1   10    1   27 f  760.100   7.2314  3885.14   73.725  347.900  3874.07  104.141  3896.26  104.385  759.014   10.229  761.186   10.224 -2.172058 14.46272  0.99 
1 1 1   10    1   28 o  356.318   5.1397  852.772   24.562  183.900  867.564   34.854  838.178   34.619  359.391   7.2304  353.246   7.3067 6.144958 10.27938  0.96 
1 1 1   10    1   29 o  151.959   4.8703  155.108   9.9264   4.4000  156.810   14.074  153.422   14.003  152.790   6.8673  151.129   6.9078 1.660965 9.740527  0.41 
1 1 1   10    1   30 o  263.724   4.8851  467.264   17.280   3.2000  462.409   24.403  472.147   24.472  262.349   6.9348  265.100   6.8822 -2.751740 9.770152  0.92 
1 1 1   10    1   31 o  306.736   5.3825  633.949   21.919   26.600  622.921   33.314  642.368   29.108  304.319   8.1614  309.152   7.0196 -4.832245 10.76492  0.79 
1 1 1   10    1   32 o  387.071   5.7191  1010.47   29.361  ?   1024.79   38.884  991.493   44.782  390.366   7.4264  383.776   8.6996 6.589905 11.43825     ? 
1 1 1   10    1   33 o  126.960   6.4049  108.446   10.780  ?   107.344   14.170  109.960   16.609  126.243   8.3684  127.678   9.6984 -1.435226 12.80972     ? 
1 1 1   10    1   34 o  463.107   6.4917  1446.12   40.314  ?   1490.94   57.606  1403.11   56.438  470.149   9.1350  456.065   9.2262 14.08344 12.98350     ? 
1 1 1   10    1   35 f  257.148   6.2889  441.270   21.339  ?   419.668   27.510  473.907   33.813  249.458   8.2217  264.839   9.5186 -15.38071 12.57776     ? 
1 1 1   10    1   36 o  110.831   5.4966   82.503   8.1271  ?    79.615   10.864   86.174   12.247  108.664   7.4539  112.998   8.0801 -4.334839 10.99318     ? 
1 1 1   10    1   37 o   34.383   8.2201   5.4127   4.7681  ?    13.230   7.7620   0.6754   6.0425   43.547   12.582   25.218   10.582 18.32831 16.44014     ? 
1 1 1   10    1   38 o   90.996   5.9438   55.561   7.2165  ?    60.560   10.910   51.672   9.6219   94.586   8.5999   87.406   8.2072 7.179474 11.88765     ? 
1 1 1   10    1   39 o  116.555   5.4836   91.707   8.5165  ?    90.079   11.365   93.794   12.862  115.432   7.3401  117.679   8.1488 -2.247543 10.96723     ? 
1 1 1   10    1   40 o   43.075   8.1218   13.177   4.7897  ?    14.295   6.7254   12.026   6.8230   44.826   11.214   41.323   11.752 3.503021 16.24359     ? 
1 1 1   10    1   41 o  115.227   5.2586   90.078   8.1250  ?    87.664   11.500   92.484   11.481  113.667   7.5429  116.788   7.3291 -3.121002 10.51721     ? 
1 1 1   10    1   42 o  128.117   5.1848  111.462   8.9033  ?   117.263   12.688  105.835   12.496  131.430   7.1974  124.804   7.4650 6.625862 10.36963     ? 
1 1 1   10    1   43 o  145.019   5.0353  142.899   9.7940  ?   144.698   13.897  141.124   13.805  145.932   7.0999  144.107   7.1420 1.825027 10.07063     ? 
1 1 1   10    1   44 o   35.049   7.4361   6.6649   4.7234  ?   -3.1996   6.7726   16.007   6.5909   22.950   10.359   47.148   10.671 -24.19793 14.87223     ? 
1 1 1   10    1   45 o  104.942   6.3620   75.734   8.9434  ?    71.755   12.693   79.656   12.603  102.127   9.2663  107.758   8.7197 -5.631447 12.72394     ? 
1 1 1   10    1   46 o  101.295   5.5828   70.620   7.5506  ?    62.677   10.627   78.718   10.730   95.403   8.3046  107.186   7.4635 -11.78298 11.16563     ? 
1 1 1   10    1   47 o  107.502   6.6736   80.555   9.6201  ?    80.742   13.774   80.377   13.442  107.577   9.5461  107.427   9.3286 0.1499100 13.34728     ? 
1 1 1   10    1   48 o   34.750   8.9040   7.6628   5.3075  ?    6.7833   7.0383   8.8222   8.0813   33.046   12.124   36.455   13.044 -3.408943 17.80802     ? 
1 1 1   10    1   49 o   44.419   9.2416   14.972   5.8623  ?    14.644   8.7447   15.239   7.9006   43.984   13.516   44.854   12.608 -0.8695717 18.48327     ? 
1 1 1   10    1   50 o   30.486   8.4066   3.9394   5.0267  ?    8.3372   7.8176   0.8395   6.5633   35.411   12.810   25.561   10.890 9.849771 16.81327     ? 
1 1 1   10    1   51 o   25.801   7.7857   0.4810   4.7601  ?   -1.6388   6.2939   3.3140   7.2762   22.713   10.140   28.889   11.817 -6.176125 15.57133     ? 
1 1 1   10    1   52 o   14.912   5.2184 -11.9117   3.8008  ?   -8.5911   5.5844 -14.7772   5.1877   16.611   8.0551   13.214   6.6365 3.397065 10.43689     ? 
1 1 1   10    1   53 o   36.137   8.2653   8.9113   5.2369  ?    1.1861   7.3426   16.910   7.4712   26.337   11.374   45.938   11.996 -19.60051 16.53065     ? 
1 1 1   10    1   54 o   39.474   8.4158   11.685   5.6313  ?    21.441   8.0605   2.3837   7.8706   51.275   11.942   27.672   11.861 23.60315 16.83161     ? 
1 1 1   10    1   55 o   44.346   8.9268   16.865   5.8741  ?    22.579   8.1871   10.802   8.4329   52.320   11.931   36.373   13.282 15.94737 17.85366     ? 
1 1 1   10    2    0 o   65.697   8.8249   29.927   6.6282   0.0000   25.969   8.0179   38.470   11.780   59.239   11.279   72.155   13.576 0.000000 0.000000  0.94 
1 1 1   10    2    1 o  422.609   6.0772  1199.89   34.445  322.100  1223.20   48.889  1176.92   48.537  426.689   8.5424  418.530   8.6461 8.158234 12.15433  0.99 
1 1 1   10    2    2 o  328.165   6.2575  722.216   26.993  240.100  730.779   42.771  716.548   34.797  329.717   9.6714  326.614   7.9431 3.102844 12.51510  0.96 
1 1 1   10    2    3 f  298.478   6.1297  598.641   24.069  206.000  598.776   31.143  598.439   37.930  298.575   7.7764  298.380   9.4774 0.1946411 12.25943  0.71 
1 1 1   10    2    4 o  395.799   5.9425  1052.50   31.547   10.100  1064.03   44.798  1041.16   44.432  397.950   8.3927  393.647   8.4153 4.302490 11.88502  0.91 
1 1 1   10    2    5 o   96.889   5.0793   63.105   6.5945  124.600   60.591   9.3930   65.548   9.2606   94.981   7.3729   98.797   6.9883 -3.815926 10.15859  0.40 
1 1 1   10    2    6 o  472.640   5.9794  1506.69   37.507  328.000  1542.11   49.898  1460.67   56.870  479.124   7.7645  466.156   9.0955 12.96780 11.95887  0.96 
1 1 1   10    2    7 o  589.747   7.0882  2338.82   56.068   15.000  2318.23   79.101  2359.60   79.485  587.136   10.044  592.358   10.004 -5.221802 14.17631  0.96 
1 1 1   10    2    8 o  148.136   4.4215  147.320   8.7845  229.300  145.007   12.416  149.638   12.430  146.971   6.2983  149.301   6.2072 -2.330627 8.842983  0.84 
1 1 1   10    2    9 o  429.605   5.3146  1239.28   30.620  233.200  1266.91   43.485  1212.11   43.125  434.358   7.4639  424.853   7.5677 9.504974 10.62916  0.97 
1 1 1   10    2   10 o  264.980   4.6677  471.377   16.586   92.400  458.672   23.403  484.200   23.511  261.389   6.6750  268.570   6.5265 -7.181519 9.335493  0.98 
1 1 1   10    2   11 o  256.389   5.0131  441.357   17.066   99.200  441.430   26.052  441.302   22.586  256.386   7.5758  256.391   6.5676 -0.4943848E-02 10.02628  0.69 
1 1 1   10    2   12 o   57.980   5.3626   22.525   4.1339  214.200   22.941   6.3022   22.210   5.4767   58.445   8.0394   57.516   7.0992 0.9288521 10.72522  0.29 
1 1 1   10    2   13 o  355.413   5.7710  848.240   27.511  285.500  856.785   38.973  839.754   38.839  357.199   8.1345  353.628   8.1883 3.570984 11.54205  0.95 
1 1 1   10    2   14 o  613.177   7.2584  2525.97   59.695  259.900  2556.32   84.690  2496.00   84.154  616.841   10.236  609.513   10.294 7.327393 14.51677  0.98 
1 1 1   10    2   15 f  236.959   4.6239  376.831   14.692  262.700  388.204   20.849  365.610   20.709  240.513   6.4627  233.405   6.6148 7.108002 9.247819  0.82 
1 1 1   10    2   16 o  140.158   4.8444  130.723   9.0312  336.700  123.771   11.900  140.165   13.869  135.806   6.5330  144.511   7.1550 -8.705017 9.688848  0.58 
1 1 1   10    2   17 o  165.922   5.2180  184.956   11.598  203.600  195.290   16.384  174.576   16.421  170.576   7.1609  161.268   7.5915 9.308075 10.43594  0.61 
1 1 1   10    2   18 o  286.050   4.7796  549.127   18.336   67.100  560.408   26.018  537.995   25.845  288.970   6.7127  283.130   6.8057 5.840240 9.559148  0.94 
1 1 1   10    2   19 o  421.760   6.8382  1181.84   37.876  349.900  1255.95   60.824  1134.89   48.407  432.393   10.487  411.128   8.7782 21.26434 13.67638  0.96 
1 1 1   10    2   20 o  223.280   5.3572  334.685   16.042   20.200  330.466   22.794  338.826   22.580  221.883   7.6589  224.676   7.4928 -2.793427 10.71450  0.79 
1 1 1   10    2   21 o  171.706   4.9845  196.547   11.385  348.000  188.086   15.029  207.941   17.441  167.406   6.6934  176.006   7.3877 -8.600296 9.968920  0.58 
1 1 1   10    2   22 o  576.769   7.0708  2235.09   54.701  204.400  2241.14   77.305  2229.03   77.412  577.552   9.9792  575.986   10.020 1.566101 14.14160  0.98 
1 1 1   10    2   23 o  199.794   5.0329  267.447   13.354  234.600  271.632   20.445  264.333   17.635  201.141   7.5781  198.446   6.6252 2.694839 10.06586  0.91 
1 1 1   10    2   24 o  258.667   5.1554  449.122   17.702  128.000  449.718   27.056  448.676   23.407  258.797   7.7944  258.536   6.7498 0.2609863 10.31079  0.91 
1 1 1   10    2   25 o  308.230   5.6849  638.047   23.503   15.100  637.762   33.300  638.329   33.176  308.160   8.0564  308.299   8.0229 -0.1387634 11.36981  0.60 
1 1 1   10    2   26 o  437.499   6.2830  1286.12   36.861   82.000  1325.30   52.429  1247.82   51.835  444.095   8.8017  430.903   8.9686 13.19281 12.56605  0.96 
1 1 1   10    2   27 o  645.583   7.0605  2806.64   60.526   9.6000  2771.01   92.048  2833.77   80.336  641.846   10.692  649.319   9.2242 -7.472473 14.12106  0.98 
1 1 1   10    2   28 o   43.121   8.3828   13.057   5.0714  154.600   9.9556   7.5737   15.577   6.8283   39.075   12.656   47.167   10.996 -8.091927 16.76560  0.81 
1 1 1   10    2   29 o  301.267   5.3487  611.236   21.408  271.500  620.246   28.497  599.564   32.434  303.863   6.9919  298.671   8.0961 5.192627 10.69738  0.95 
1 1 1   10    2   30 o  271.580   4.9082  495.547   17.850  154.500  458.435   25.003  534.124   25.491  261.196   7.1367  281.965   6.7402 -20.76865 9.816475  0.93 
1 1 1   10    2   31 o  151.760   5.2115  154.781   10.533  244.400  154.421   14.072  155.239   15.882  151.581   6.9214  151.939   7.7931 -0.3576660 10.42295  0.91 
1 1 1   10    2   32 o  235.742   5.2139  372.944   16.324  ?   368.148   21.555  379.394   24.995  234.012   6.8674  237.472   7.8473 -3.459946 10.42787     ? 
1 1 1   10    2   33 o   99.118   5.8323   66.678   7.6179  ?    63.237   11.766   69.162   9.9957   96.856   9.0570  101.381   7.3508 -4.524323 11.66461     ? 
1 1 1   10    2   34 o  299.935   5.4059  605.569   21.503  ?   607.232   32.994  604.341   28.351  300.202   8.1940  299.668   7.0535 0.5342712 10.81179     ? 
1 1 1   10    2   35 o  259.118   5.9933  452.850   19.658  ?   452.472   24.102  453.601   33.974  259.217   6.9321  259.019   9.7788 0.1977844 11.98663     ? 
1 1 1   10    2   36 o  121.873   5.1000  100.131   8.3356  ?    99.048   11.844  101.193   11.733  121.213   7.2852  122.532   7.1389 -1.318367 10.19990     ? 
1 1 1   10    2   37 o   97.174   6.7282   64.228   8.6185  ?    62.646   13.402   65.344   11.254   96.051   10.403   98.296   8.5359 -2.244835 13.45648     ? 
1 1 1   10    2   38 o   85.929   5.9771   50.576   6.7989  ?    55.290   9.2036   44.913   10.087   90.466   7.5849   81.393   9.2397 9.072975 11.95417     ? 
1 1 1   10    2   39 o   61.368   7.6778   24.560   6.0079  ?    17.023   7.6037   37.085   9.8019   48.919   11.738   73.817   9.8999 -24.89816 15.35565     ? 
1 1 1   10    2   40 o  167.062   5.2739  188.238   11.743  ?   182.667   15.649  195.420   17.766  164.319   7.1001  169.805   7.8003 -5.486649 10.54780     ? 
1 1 1   10    2   41 o   39.196   8.3251   10.377   5.1064  ?    15.830   7.0520   4.3654   7.4038   47.048   11.314   31.344   12.216 15.70410 16.65017     ? 
1 1 1   10    2   42 o  126.166   5.2106  108.214   8.8106  ?   103.633   12.489  112.754   12.432  123.468   7.5412  128.865   7.1924 -5.397591 10.42111     ? 
1 1 1   10    2   43 o   51.073   7.9387   18.773   5.2963  ?    16.759   7.5246   20.750   7.4561   48.199   11.746   53.946   10.682 -5.746799 15.87739     ? 
1 1 1   10    2   44 o  103.345   5.4178   72.930   7.5084  ?    70.873   10.555   75.037   10.683  101.855   7.7263  104.836   7.5970 -2.980789 10.83557     ? 
1 1 1   10    2   45 o   88.557   6.8408   54.093   8.1119  ?    58.206   11.573   50.120   11.374   91.939   9.3845   85.175   9.9557 6.764015 13.68152     ? 
1 1 1   10    2   46 o   81.074   6.2143   45.568   6.7260  ?    40.711   9.5273   50.393   9.4967   76.619   9.2706   85.530   8.2781 -8.910812 12.42864     ? 
1 1 1   10    2   47 f   88.335   7.1349   54.711   8.4358  ?    50.353   11.839   59.205   12.023   84.630   10.430   92.040   9.7389 -7.409920 14.26973     ? 
1 1 1   10    2   48 o   91.603   6.3188   58.314   7.7181  ?    55.063   10.271   62.532   11.698   88.823   8.6210   94.382   9.2405 -5.558968 12.63756     ? 
1 1 1   10    2   49 o   31.440   8.7225   4.9218   5.4724  ?    1.3370   8.6837   7.2835   7.0481   29.313   12.508   33.568   12.160 -4.255699 17.44490     ? 
1 1 1   10    2   50 o   29.541   7.2457   2.1763   4.7532  ?  -11.3258   7.3176   12.031   6.2517   18.968   9.2032   40.115   11.194 -21.14717 14.49136     ? 
1 1 1   10    2   51 o   65.717   7.9199   32.850   6.6099  ?    40.787   9.1472   24.176   9.5622   75.739   9.0042   55.695   13.032 20.04370 15.83976     ? 
1 1 1   10    2   52 o   24.107   7.4444  -1.6605   4.7295  ?    3.3467   6.9842  -5.9011   6.4275   28.359   11.587   19.855   9.3499 8.504660 14.88873     ? 
1 1 1   10    2   53 o   39.974   8.8291   12.803   5.2546  ?    13.278   7.4620   12.335   7.4007   40.639   12.485   39.308   12.488 1.330807 17.65825     ? 
1 1 1   10    2   54 o   20.585   6.8131  -4.7553   4.7165  ?   -3.4619   6.6001  -6.1050   6.7424   21.272   9.8344   19.897   9.4317 1.374750 13.62615     ? 
1 1 1   10    2   55 o   39.830   9.0756   13.422   5.7073  ?    17.499   8.0534   9.3075   8.0894   45.193   12.738   34.467   12.931 10.72607 18.15119     ? 
1 1 1   10    3    0 o  152.177   6.2496  157.021   12.657  360.000  159.477   17.959  154.597   17.841  153.380   8.7958  150.975   8.8807 -0.000000 0.000000  0.70 
1 1 1   10    3    1 o   37.046   5.4235   9.5755   2.6063  171.400   8.7811   3.6980   10.360   3.6738   35.456   7.9697   38.636   7.3579 -3.179573 10.84692  0.47 
1 1 1   10    3    2 o  208.245   4.8329  291.436   13.356  344.400  292.909   17.671  289.475   20.396  208.878   6.3074  207.612   7.3242 1.265747 9.665806  0.94 
1 1 1   10    3    3 o  186.467   4.7865  233.333   11.859  139.600  232.470   15.718  234.474   18.070  186.083   6.2973  186.852   7.2101 -0.7693176 9.572950  0.81 
1 1 1   10    3    4 o  268.046   5.0093  480.555   17.849  261.300  468.497   23.578  496.741   27.317  264.145   6.6548  271.947   7.4890 -7.801514 10.01855  0.91 
1 1 1   10    3    5 o  337.766   4.9041  766.150   22.217  328.300  760.869   31.436  771.421   31.404  336.602   6.9629  338.931   6.9079 -2.329559 9.808195  0.92 
1 1 1   10    3    6 o  172.726   4.5472  199.224   10.216  220.900  204.700   16.727  195.967   12.901  174.586   7.1430  170.867   5.6292 3.719788 9.094497  0.85 
1 1 1   10    3    7 f  385.832   5.8950  1000.11   30.505  129.900  982.183   43.005  1018.27   43.277  382.348   8.3856  389.316   8.2876 -6.969025 11.78993  0.90 
1 1 1   10    3    8 o  401.830   5.6022  1084.97   29.886  216.800  1087.99   39.570  1080.96   45.598  402.524   7.3290  401.136   8.4749 1.387939 11.20439  0.96 
1 1 1   10    3    9 o  563.813   6.4867  2138.05   48.553  304.800  2151.16   64.341  2120.72   73.997  565.899   8.4766  561.727   9.8211 4.172180 12.97335  0.97 
1 1 1   10    3   10 o  598.755   6.2061  2407.66   49.826   66.200  2493.99   71.158  2324.61   69.792  609.290   8.7071  588.220   8.8459 21.07001 12.41220  0.98 
1 1 1   10    3   11 o  203.116   4.8896  276.831   13.179   40.700  278.059   20.186  275.919   17.399  203.492   7.3957  202.740   6.3982 0.7525635 9.779206  0.54 
1 1 1   10    3   12 o  266.838   5.0842  479.737   17.979  241.600  466.557   27.439  489.652   23.800  263.591   7.7609  270.085   6.5698 -6.493652 10.16830  0.97 
1 1 1   10    3   13 o  307.235   5.1938  630.057   21.200  254.700  658.960   32.598  608.872   27.908  313.289   7.7575  301.181   6.9083 12.10809 10.38768  0.97 
1 1 1   10    3   14 o  216.523   5.2794  314.630   15.325   85.400  328.285   21.851  301.409   21.500  221.149   7.3664  211.898   7.5648 9.250839 10.55882  0.86 
1 1 1   10    3   15 o  336.938   5.3330  761.836   23.862   8.9000  760.576   31.587  763.512   36.420  336.634   6.9956  337.241   8.0514 -0.6074524 10.66597  0.95 
1 1 1   10    3   16 o  771.974   8.3709  4005.28   86.674  189.400  4046.82  122.952  3964.24  122.203  775.956   11.813  767.992   11.863 7.964539 16.74185  0.98 
1 1 1   10    3   17 o  143.189   4.8420  136.045   9.2353  295.600  124.888   12.214  150.937   14.111  136.415   6.6756  149.963   7.0156 -13.54773 9.684065  0.64 
1 1 1   10    3   18 o  334.875   5.7249  752.590   25.704  226.900  783.047   36.681  723.204   36.030  341.533   8.0073  328.216   8.1842 13.31723 11.44977  0.97 
1 1 1   10    3   19 o  199.041   6.1824  275.648   15.805  120.000  226.294   24.913  308.892   20.446  183.551   10.119  214.532   7.1056 -30.98087 12.36472  0.86 
1 1 1   10    3   20 o  665.556   7.1633  2984.17   63.284  262.300  2911.91   96.073  3039.55   84.110  658.338   10.880  672.774   9.3208 -14.43549 14.32663  0.98 
1 1 1   10    3   21 o  224.516   5.0407  338.382   15.028   16.100  338.091   22.925  338.602   19.900  224.417   7.6161  224.614   6.6052 -0.1970825 10.08134  0.71 
1 1 1   10    3   22 o  426.166   5.8307  1225.10   32.958  350.300  1259.69   43.830  1180.08   49.998  433.164   7.5438  419.168   8.8927 13.99612 11.66145  0.94 
1 1 1   10    3   23 o  200.514   4.6996  270.016   12.624  254.500  253.965   17.800  286.263   17.908  194.510   6.8226  206.518   6.4649 -12.00807 9.399111  0.87 
1 1 1   10    3   24 o  279.788   5.2270  524.148   19.432   45.500  535.752   29.725  515.488   25.679  282.465   7.8456  277.110   6.9088 5.354767 10.45397  0.95 
1 1 1   10    3   25 o  159.719   4.7474  171.265   10.169  300.000  168.067   14.365  174.478   14.398  158.223   6.7687  161.216   6.6586 -2.992508 9.494884  0.44 
1 1 1   10    3   26 o  141.471   5.2632  135.342   9.8555  341.900  140.764   13.079  128.219   14.991  144.790   6.7347  138.152   8.0901 6.638931 10.52641  0.85 
1 1 1   10    3   27 o  401.547   5.3033  1082.93   28.563  206.100  1091.11   40.461  1074.80   40.327  403.061   7.4841  400.034   7.5159 3.026642 10.60657  0.95 
1 1 1   10    3   28 o  315.975   5.3809  670.488   22.579  307.500  673.284   34.476  668.388   29.879  316.511   8.1208  315.440   7.0619 1.071014 10.76186  0.95 
1 1 1   10    3   29 o  190.808   4.7784  244.538   12.229   86.300  244.088   17.217  244.997   17.373  190.631   6.7334  190.984   6.7818 -0.3527222 9.556715  0.88 
1 1 1   10    3   30 o  346.288   5.1135  805.920   23.750   28.300  813.918   33.631  797.963   33.545  348.005   7.2050  344.572   7.2580 3.433167 10.22700  0.89 
1 1 1   10    3   31 o  347.910   5.1219  813.672   23.901  238.200  811.996   33.794  815.349   33.810  347.551   7.2492  348.269   7.2377 -0.7182007 10.24382  0.97 
1 1 1   10    3   32 o  222.840   5.2053  334.583   15.400  ?   338.218   20.436  329.807   23.426  224.291   6.7929  221.389   7.8890 2.902283 10.41053     ? 
1 1 1   10    3   33 o  186.423   5.8264  231.290   13.792  ?   242.701   23.954  225.631   16.869  189.699   9.4145  183.147   6.8671 6.551743 11.65284     ? 
1 1 1   10    3   34 o  151.656   6.4456  157.112   12.688  ?   146.998   20.362  163.533   16.222  147.492   10.292  155.819   7.7619 -8.327225 12.89117     ? 
1 1 1   10    3   35 o  285.119   5.7224  548.207   21.881  ?   538.424   30.656  558.367   31.242  282.527   8.0897  287.710   8.0957 -5.183380 11.44482     ? 
1 1 1   10    3   36 o  253.836   5.3070  437.101   17.863  ?   415.944   27.016  453.536   23.811  248.227   8.1142  259.446   6.8424 -11.21936 10.61402     ? 
1 1 1   10    3   37 o  115.217   5.1834   89.613   8.0057  ?    85.826   11.291   93.442   11.353  112.755   7.4658  117.679   7.1924 -4.924286 10.36672     ? 
1 1 1   10    3   38 o  228.664   5.2798  354.619   16.011  ?   343.261   24.330  363.294   21.264  225.288   8.0517  232.041   6.8321 -6.753250 10.55970     ? 
1 1 1   10    3   39 o   68.934   6.2849   32.249   5.8102  ?    32.940   8.2981   31.584   8.1381   69.659   8.8812   68.209   8.8953 1.450516 12.56990     ? 
1 1 1   10    3   40 o   78.734   6.9011   42.396   6.9615  ?    42.676   8.6708   41.888   11.677   79.300   8.1519   78.167   11.138 1.133522 13.80216     ? 
1 1 1   10    3   41 o  115.588   5.2065   90.658   8.0694  ?    88.997   11.485   92.277   11.340  114.522   7.4766  116.654   7.2477 -2.132156 10.41292     ? 
1 1 1   10    3   42 o  157.973   4.9858  169.425   10.562  ?   165.150   14.912  173.729   14.962  155.951   7.1289  159.994   6.9722 -4.042435 9.971625     ? 
1 1 1   10    3   43 o  164.864   4.9730  184.695   10.995  ?   181.164   15.560  188.217   15.539  163.268   7.1055  166.460   6.9596 -3.192276 9.946028     ? 
1 1 1   10    3   44 o  123.964   5.2206  104.898   8.6731  ?   100.885   12.332  108.826   12.200  121.564   7.5634  126.363   7.1980 -4.798630 10.44112     ? 
1 1 1   10    3   45 o   85.018   6.4728   49.633   7.3250  ?    48.867   9.7450   50.628   11.106   84.390   8.6092   85.645   9.6679 -1.254601 12.94558     ? 
1 1 1   10    3   46 o   86.549   6.7945   52.481   7.8283  ?    47.645   11.402   56.794   10.767   82.516   10.302   90.582   8.8623 -8.066193 13.58904     ? 
1 1 1   10    3   47 o   33.359   9.2672   5.2955   6.0555  ?    4.0193   8.1917   6.8332   8.9917   31.454   12.658   35.265   13.539 -3.810940 18.53437     ? 
1 1 1   10    3   48 o   30.758   8.0951   4.2102   4.8278  ?    9.9761   7.0527  -0.8739   6.6226   37.316   12.220   24.199   10.620 13.11692 16.19030     ? 
1 1 1   10    3   49 o   31.773   8.6494   5.3066   5.2177  ?    7.5083   7.7565   3.4868   7.0516   34.465   12.714   29.081   11.730 5.383575 17.29875     ? 
1 1 1   10    3   50 o   47.967   8.5353   16.754   5.6452  ?    25.166   8.6731   10.570   7.4359   57.920   11.569   38.015   12.553 19.90506 17.07065     ? 
1 1 1   10    3   51 o   29.481   7.9349   4.2536   4.5315  ?    8.3199   6.6403   0.7093   6.1994   34.317   11.860   24.646   10.544 9.671326 15.86983     ? 
1 1 1   10    3   52 o   35.054   8.8585   8.7580   5.2540  ?    8.8562   7.0634   8.6363   7.8611   34.978   12.224   35.129   12.824 -0.1508293 17.71705     ? 
1 1 1   10    3   53 o   22.099   7.0285  -1.7487   4.3858  ?   -3.0917   6.2556  -0.4505   6.1505   21.143   9.7018   23.055   10.172 -1.912235 14.05709     ? 
1 1 1   10    3   54 o   25.414   7.8069   0.9825   4.9810  ?    2.5368   7.0245  -0.5895   7.0642   26.732   11.323   24.095   10.751 2.637484 15.61373     ? 
1 1 1   10    3   55 o   29.805   8.4482   5.2844   5.2660  ?    2.2038   7.4547   8.3528   7.4399   26.641   11.483   32.969   12.395 -6.327641 16.89631     ? 
1 1 1   10    4    0 o  224.484   7.9219  340.975   22.335  360.000  340.819   27.352  341.286   38.692  224.753   9.1070  224.214   12.965 -0.000000 0.000000  0.97 
1 1 1   10    4    1 o  691.202   7.7698  3214.74   72.034   29.700  3206.06  101.803  3223.45  101.941  690.266   10.996  692.139   10.981 -1.873230 15.53961  0.98 
1 1 1   10    4    2 o  247.368   7.3945  405.305   21.352   0.7000  398.971   24.627  424.478   42.848  243.715   7.5337  251.020   12.726 -7.305344 14.78900  0.85 
1 1 1   10    4    3 f  292.397   5.8956  584.145   21.698  166.000  603.817   26.696  545.852   37.245  299.875   6.6370  284.918   9.7459 14.95740 11.79118  0.93 
1 1 1   10    4    4 f  172.977   5.3075  196.055   11.720   72.500  185.792   14.333  216.760   20.358  166.349   6.4237  179.605   8.4507 -13.25526 10.61503  0.88 
1 1 1   10    4    5 o  134.970   5.6332  127.804   9.4095   44.500  138.240   11.575  107.470   16.157  143.503   6.0136  126.437   9.5273 17.06586 11.26644  0.81 
1 1 1   10    4    6 o  409.466   6.0245  1126.47   33.087  124.000  1128.03   46.813  1124.91   46.772  409.750   8.5176  409.181   8.5222 0.5689087 12.04896  0.96 
1 1 1   10    4    7 o  375.910   5.4782  949.146   27.332  331.600  948.033   41.773  949.980   36.141  375.680   8.2901  376.141   7.1635 -0.4616394 10.95631  0.96 
1 1 1   10    4    8 o  368.639   5.4597  914.103   26.711   64.200  923.258   35.396  901.994   40.707  370.824   7.1164  366.455   8.2819 4.368896 10.91939  0.98 
1 1 1   10    4    9 o  528.831   6.7088  1879.38   47.586  205.100  1890.12   67.355  1868.68   67.240  530.341   9.4687  527.321   9.5066 3.019775 13.41759  0.98 
1 1 1   10    4   10 o  504.284   6.5710  1708.89   44.446  299.200  1702.56   62.844  1715.23   62.867  503.347   9.3084  505.220   9.2771 -1.873474 13.14198  0.97 
1 1 1   10    4   11 o  369.612   5.4648  917.606   26.814  286.000  918.979   35.487  915.779   40.936  369.968   7.1513  369.255   8.2652 0.7133179 10.92952  0.93 
1 1 1   10    4   12 o  104.777   4.8541   73.636   6.7625  296.500   73.281   8.9795   74.102   10.279  104.491   6.4069  105.063   7.2940 -0.5718460 9.708292  0.13 
1 1 1   10    4   13 o  402.994   5.2084  1090.16   28.153  221.200  1086.58   39.797  1093.75   39.833  402.332   7.3746  403.657   7.3570 -1.325287 10.41684  0.94 
1 1 1   10    4   14 o  301.530   4.8140  610.198   19.468   81.000  597.661   27.456  622.875   27.607  298.413   6.8595  304.646   6.7562 -6.233124 9.628024  0.92 
1 1 1   10    4   15 o  368.681   5.5019  915.351   26.907   5.4000  933.084   35.697  892.022   40.944  372.856   7.1378  364.506   8.3746 8.350555 11.00374  0.97 
1 1 1   10    4   16 o  172.490   4.5462  199.663   10.518  222.800  198.655   14.853  200.677   14.897  172.053   6.4361  172.926   6.4226 -0.8736115 9.092441  0.60 
1 1 1   10    4   17 o  380.478   5.5574  975.500   28.058   2.3000  998.899   37.311  945.048   42.565  385.778   7.2107  375.178   8.4585 10.59991 11.11487  0.94 
1 1 1   10    4   18 o  384.419   5.5797  991.818   28.469  143.600  993.323   43.540  990.695   37.626  384.647   8.4392  384.191   7.3015 0.4568787 11.15940  0.92 
1 1 1   10    4   19 o  167.065   4.6580  187.277   10.437   81.200  189.911   14.865  184.716   14.658  168.224   6.5880  165.907   6.5868 2.317139 9.316025  0.44 
1 1 1   10    4   20 o  136.389   5.5543  121.394   9.6710  109.500  136.052   16.841  114.183   11.813  142.343   8.8211  130.435   6.7520 11.90727 11.10857  0.59 
1 1 1   10    4   21 o  772.234   8.3957  4008.27   86.942  257.800  3890.69  121.950  4129.81  123.985  760.707   11.952  783.761   11.794 -23.05402 16.79136  0.98 
1 1 1   10    4   22 o  529.610   6.7939  1884.30   48.257  155.000  1920.22   68.506  1848.93   67.988  534.624   9.5533  524.596   9.6624 10.02838 13.58776  0.97 
1 1 1   10    4   23 o  600.932   6.7740  2430.17   54.031   9.5000  2398.05   82.299  2454.50   71.631  597.356   10.272  604.508   8.8343 -7.151978 13.54804  0.98 
1 1 1   10    4   24 o  238.258   4.7898  381.033   15.297  226.300  399.731   21.786  362.850   21.484  244.027   6.6561  232.490   6.8895 11.53741 9.579611  0.88 
1 1 1   10    4   25 o  194.145   5.1559  254.237   13.257  359.400  245.595   20.241  260.730   17.544  191.221   7.8917  197.069   6.6374 -5.847275 10.31183  0.96 
1 1 1   10    4   26 o  135.052   4.8908  122.478   8.8505  219.900  129.900   12.607  115.266   12.428  139.090   6.7578  131.014   7.0720 8.075928 9.781670  0.13 
1 1 1   10    4   27 o  275.184   5.2409  506.268   19.171  329.300  491.905   25.308  525.609   29.368  270.649   6.9714  279.719   7.8275 -9.070160 10.48187  0.89 
1 1 1   10    4   28 o  221.735   4.7829  330.258   14.224  262.500  326.135   20.122  334.377   20.110  220.350   6.8083  223.121   6.7196 -2.771362 9.565881  0.91 
1 1 1   10    4   29 o  118.709   4.9973   94.694   7.9547  138.700   92.507   11.284   96.856   11.216  117.342   7.1692  120.075   6.9639 -2.732613 9.994693  0.85 
1 1 1   10    4   30 o  252.469   4.8427  428.300   16.397  178.800  438.725   23.291  418.057   23.087  255.518   6.7958  249.420   6.9009 6.098602 9.685325  0.90 
1 1 1   10    4   31 o  176.568   5.1996  209.528   12.187   77.000  209.079   16.111  210.129   18.633  176.378   6.8099  176.758   7.8593 -0.3800201 10.39925  0.93 
1 1 1   10    4   32 o  161.452   5.8648  173.948   12.072  ?   170.590   14.847  180.500   20.739  159.268   6.9499  163.637   9.4489 -4.368759 11.72956     ? 
1 1 1   10    4   33 o  215.863   6.2904  315.027   17.689  ?   310.284   28.538  317.985   22.541  214.404   9.9237  217.323   7.7328 -2.918839 12.58080     ? 
1 1 1   10    4   34 o  179.951   6.2273  225.464   13.854  ?   199.541   24.196  238.109   16.898  171.789   10.501  188.113   6.6973 -16.32359 12.45467     ? 
1 1 1   10    4   35 o  181.511   5.5970  222.245   13.623  ?   222.765   19.083  221.704   19.455  181.739   7.8285  181.283   8.0012 0.4558411 11.19394     ? 
1 1 1   10    4   36 o  184.346   5.2417  229.900   12.825  ?   224.081   19.468  234.362   17.047  182.199   7.9661  186.493   6.8150 -4.294708 10.48343     ? 
1 1 1   10    4   37 o   64.694   6.4065   28.385   5.5518  ?    27.257   7.9460   29.461   7.7601   63.416   9.3417   65.972   8.7697 -2.555691 12.81306     ? 
1 1 1   10    4   38 o  107.574   5.6420   77.856   8.0622  ?    81.223   12.396   75.388   10.613  109.525   8.4384  105.624   7.4915 3.900795 11.28402     ? 
1 1 1   10    4   39 o  164.390   4.9320  182.754   10.867  ?   178.335   15.534  186.989   15.209  162.414   7.1307  166.366   6.8156 -3.951340 9.864012     ? 
1 1 1   10    4   40 o   85.179   6.6286   49.486   7.5552  ?    53.886   10.770   45.223   10.601   88.959   9.0260   81.399   9.7100 7.560410 13.25724     ? 
1 1 1   10    4   41 o   87.610   6.0706   52.375   7.0547  ?    51.735   10.769   52.856   9.3376   87.035   9.2244   88.185   7.8943 -1.150734 12.14124     ? 
1 1 1   10    4   42 o   39.297   7.9614   10.152   5.1831  ?    0.6171   7.5883   18.490   7.0963   27.725   11.757   50.870   10.738 -23.14502 15.92274     ? 
1 1 1   10    4   43 o  126.356   5.6056  110.325   9.3595  ?   120.362   12.605   97.992   13.973  133.064   7.0624  119.647   8.7070 13.41718 11.21115     ? 
1 1 1   10    4   44 o   20.763   6.5087  -3.8248   3.9669  ?  -10.2781   5.8438   1.6901   5.4022   16.659   8.1149   24.866   10.179 -8.207802 13.01744     ? 
1 1 1   10    4   45 o   86.909   6.2462   52.184   7.2024  ?    53.720   9.5997   50.205   10.894   88.556   8.0820   85.262   9.5259 3.293976 12.49248     ? 
1 1 1   10    4   46 o   77.190   8.1531   39.799   8.0992  ?    51.210   14.083   34.159   9.9002   84.656   12.403   69.724   10.586 14.93133 16.30621     ? 
1 1 1   10    4   47 o   35.931   8.8373   8.5706   5.3996  ?    11.428   7.0323   4.4666   8.4281   39.694   12.107   32.169   12.877 7.524757 17.67461     ? 
1 1 1   10    4   48 o  123.627   5.7834  107.257   9.4477  ?   101.148   14.397  111.877   12.520  120.062   8.9404  127.191   7.3391 -7.128052 11.56684     ? 
1 1 1   10    4   49 o   39.579   8.2015   11.341   5.0766  ?    4.6639   7.3685   17.375   7.0043   30.793   12.132   48.366   11.040 -17.57343 16.40303     ? 
1 1 1   10    4   50 o   26.770   7.6207   1.4094   4.5108  ?    6.7949   6.5912  -3.3347   6.1864   32.311   11.751   21.229   9.7068 11.08143 15.24146     ? 
1 1 1   10    4   51 o   45.685   8.7048   16.066   5.6473  ?    10.815   7.9311   21.465   8.0430   38.262   12.969   53.108   11.615 -14.84603 17.40964     ? 
1 1 1   10    4   52 o   68.135   8.4316   35.627   7.1818  ?    35.634   8.9851   35.615   11.951   69.944   9.5774   66.326   13.880 3.617706 16.86320     ? 
1 1 1   10    4   53 o   23.325   7.3917  -1.3333   4.7713  ?   -0.7841   6.4639  -1.9908   7.0722   23.288   10.344   23.362   10.562 -0.7349968E-01 14.78341     ? 
1 1 1   10    4   54 o   50.754   8.8411   21.504   6.0379  ?    17.613   8.4439   25.575   8.6372   45.412   13.124   56.097   11.850 -10.68544 17.68227     ? 
1 1 1   10    4   55 o   30.385   8.5094   5.7594   5.3870  ?    9.9808   7.5940   1.4836   7.6428   34.707   12.614   26.063   11.424 8.644146 17.01889     ? 
1 1 1   10    5    0 o   47.646   8.4869   17.854   4.6918  180.000   16.587   6.5466   19.192   6.7274   45.361   12.444   49.932   11.544 0.000000 0.000000  0.33 
1 1 1   10    5    1 f  401.647   5.5850  1084.60   29.766   29.300  1077.50   45.471  1089.92   39.374  400.447   8.4657  402.848   7.2870 -2.401062 11.16993  0.96 
1 1 1   10    5    2 o  341.589   5.2948  782.537   24.036  217.300  775.273   31.831  792.173   36.662  339.781   6.9843  343.398   7.9597 -3.616943 10.58952  0.94 
1 1 1   10    5    3 o  621.205   6.8146  2590.18   56.164  222.600  2621.43   86.238  2567.16   74.013  624.348   10.298  618.061   8.9280 6.286255 13.62919  0.98 
1 1 1   10    5    4 o  277.167   4.6828  515.830   17.406  314.600  505.930   24.643  525.687   24.589  274.509   6.6928  279.824   6.5515 -5.315216 9.365612  0.90 
1 1 1   10    5    5 o  454.594   5.4241  1387.65   33.069  231.400  1418.74   47.056  1357.31   46.484  459.628   7.6327  449.560   7.7088 10.06738 10.84823  0.95 
1 1 1   10    5    6 o   80.184   5.3509   43.249   5.7311  326.000   48.203   8.1590   38.424   8.0519   84.730   7.1792   75.639   7.9365 9.091560 10.70183  0.88 
1 1 1   10    5    7 f  712.973   7.9332  3418.46   75.861  258.400  3472.38  107.766  3365.49  106.807  718.553   11.182  707.394   11.257 11.15881 15.86632  0.99 
1 1 1   10    5    8 o  274.011   5.0807  504.027   18.478  353.600  504.880   28.257  503.390   24.424  274.191   7.6833  273.832   6.6498 0.3584290 10.16135  0.93 
1 1 1   10    5    9 o  784.373   7.9049  4141.16   82.308  134.800  4115.84  125.544  4160.25  109.004  782.103   11.968  786.642   10.331 -4.539490 15.80988  0.99 
1 1 1   10    5   10 o  322.393   5.6221  697.969   24.303  174.600  673.648   34.193  722.804   34.551  316.712   8.0490  328.075   7.8516 -11.36295 11.24429  0.96 
1 1 1   10    5   11 o  450.015   6.7009  1370.59   38.066  345.300  1391.01   46.724  1330.29   65.646  455.171   7.6532  444.860   11.002 10.31070 13.40183  0.97 
1 1 1   10    5   12 o   94.329   5.5829   58.303   6.6950   45.600   55.459   8.1559   64.178   11.723   90.901   6.6892   97.757   8.9404 -6.855911 11.16588  0.49 
1 1 1   10    5   13 f  518.287   7.5616  1828.07   51.380  274.600  1929.43   67.088  1684.29   79.904  536.000   9.3316  500.575   11.901 35.42447 15.12311  0.92 
1 1 1   10    5   14 o  333.241   6.0950  750.773   25.596   87.500  760.969   31.354  730.403   44.319  336.724   6.9423  329.758   10.020 6.965607 12.18994  0.92 
1 1 1   10    5   15 o  822.515   8.1724  4544.78   89.249  216.700  4533.73  118.055  4559.53  136.346  821.468   10.714  823.561   12.343 -2.093262 16.34473  0.97 
1 1 1   10    5   16 o  643.906   6.9878  2786.83   59.746  260.400  2798.98   79.180  2770.77   91.044  645.607   9.1437  642.205   10.569 3.401855 13.97569  0.98 
1 1 1   10    5   17 o  315.414   5.3130  671.529   22.203  186.900  641.984   33.747  694.079   29.483  309.239   8.1360  321.589   6.8351 -12.35013 10.62608  0.92 
1 1 1   10    5   18 o  179.643   5.2546  216.591   12.661  244.300  218.957   17.996  214.272   17.815  180.615   7.4284  178.672   7.4339 1.942993 10.50922  0.93 
1 1 1   10    5   19 o  315.634   5.2798  668.072   22.137  332.700  673.200   33.791  664.217   29.300  316.676   7.9554  314.592   6.9438 2.083710 10.55959  0.95 
1 1 1   10    5   20 f  244.082   5.1016  400.571   16.508  164.500  395.366   25.264  404.450   21.808  242.679   7.7614  245.485   6.6233 -2.805740 10.20327  0.36 
1 1 1   10    5   21 o  111.570   4.7994   83.709   7.1598  318.800   75.932   10.109   91.536   10.142  106.356   7.0863  116.783   6.4748 -10.42664 9.598853  0.31 
1 1 1   10    5   22 o  158.422   5.3983  168.522   11.467  115.900  169.161   16.038  167.853   16.403  158.732   7.5329  158.112   7.7344 0.6197052 10.79654  0.77 
1 1 1   10    5   23 o  442.974   5.4755  1317.53   32.533   46.400  1330.41   46.120  1304.78   45.896  445.130   7.7247  440.818   7.7624 4.311737 10.95103  0.96 
1 1 1   10    5   24 o  792.483   7.4043  4221.80   78.703   82.000  4181.95  111.018  4262.07  111.589  788.719   10.494  796.247   10.448 -7.527649 14.80862  0.99 
1 1 1   10    5   25 f  371.784   5.6085  932.629   27.648  255.300  899.436   42.006  958.000   36.725  365.872   8.5597  377.696   7.2492 -11.82401 11.21695  0.96 
1 1 1   10    5   26 o  209.668   5.1320  293.856   14.309  248.600  305.334   21.882  285.281   18.914  213.212   7.6517  206.123   6.8412 7.089035 10.26399  0.95 
1 1 1   10    5   27 o  381.792   5.6399  977.870   28.593  245.600  968.494   37.771  990.456   43.760  379.701   7.4165  383.883   8.4988 -4.181580 11.27977  0.93 
1 1 1   10    5   28 f  162.466   5.1969  175.711   11.240   81.500  164.882   14.847  190.256   17.206  156.665   7.0652  168.266   7.6234 -11.60062 10.39389  0.83 
1 1 1   10    5   29 o  237.910   5.3016  384.387   16.658  283.400  354.212   25.303  407.470   22.131  229.533   8.2188  246.287   6.6994 -16.75456 10.60329  0.63 
1 1 1   10    5   30 o  286.459   5.3310  551.004   20.269  279.700  556.545   31.057  546.893   26.752  287.662   8.0491  285.256   6.9920 2.405426 10.66192  0.93 
1 1 1   10    5   31 o  326.922   5.8371  719.166   25.594  ?   729.823   36.261  708.586   36.130  329.341   8.2086  324.502   8.3009 4.839233 11.67413     ? 
1 1 1   10    5   32 o   94.808   6.1180   60.545   7.7767  ?    60.909   11.177   60.203   10.827   95.079   8.7643   94.537   8.5385 0.5414963 12.23601     ? 
1 1 1   10    5   33 o   52.478   8.9277   20.455   6.2645  ?    12.814   10.715   24.424   7.7217   44.796   15.075   60.161   9.5692 -15.36494 17.85547     ? 
1 1 1   10    5   34 o  274.920   5.6811  509.045   20.938  ?   531.896   30.065  487.522   29.178  280.916   7.9791  268.925   8.0892 11.99155 11.36225     ? 
1 1 1   10    5   35 o  151.397   5.6766  154.641   11.526  ?   151.554   16.195  157.809   16.407  149.863   8.0570  152.931   7.9986 -3.068466 11.35312     ? 
1 1 1   10    5   36 o  103.624   5.6213   72.104   7.7789  ?    68.459   10.431   76.673   11.677  100.709   7.7217  106.539   8.1712 -5.829918 11.24250     ? 
1 1 1   10    5   37 o  134.446   4.9895  121.977   8.9968  ?   121.472   12.790  122.472   12.658  134.164   7.1075  134.727   7.0045 -0.5634918 9.978942     ? 
1 1 1   10    5   38 o  105.346   5.3329   75.496   7.4743  ?    64.969   10.625   85.809   10.516   97.967   8.0862  112.725   6.9552 -14.75772 10.66588     ? 
1 1 1   10    5   39 o   58.553   7.4752   23.277   5.6978  ?    28.579   8.7880   19.432   7.4839   64.738   10.121   52.369   11.004 12.36963 14.95049     ? 
1 1 1   10    5   40 o  222.672   4.9085  335.700   14.659  ?   333.770   20.799  337.606   20.665  222.023   6.9841  223.321   6.8990 -1.298111 9.817040     ? 
1 1 1   10    5   41 o   82.832   6.1726   46.304   6.8203  ?    41.914   9.0920   51.952   10.314   78.403   8.6457   87.260   8.8121 -8.856522 12.34511     ? 
1 1 1   10    5   42 o   75.883   6.0244   39.359   6.1071  ?    44.008   8.7431   34.929   8.5342   80.327   8.1149   71.440   8.9063 8.886719 12.04884     ? 
1 1 1   10    5   43 o   79.375   5.9623   43.120   6.3384  ?    46.235   9.0402   40.108   8.8894   82.239   8.1955   76.511   8.6621 5.727913 11.92464     ? 
1 1 1   10    5   44 o   73.571   6.6869   37.328   6.5516  ?    37.767   8.7924   36.780   9.8239   74.180   8.8368   72.962   10.038 1.218384 13.37379     ? 
1 1 1   10    5   45 o   95.694   6.0365   63.780   7.6438  ?    70.824   10.423   55.583   11.244  101.722   7.6391   89.665   9.3489 12.05663 12.07302     ? 
1 1 1   10    5   46 o   33.334   9.8336   4.1335   6.1956  ?   -2.2633   14.942   5.4617   6.8084   35.305   15.702   31.364   11.843 3.940413 19.66724     ? 
1 1 1   10    5   47 o   28.461   8.0005   1.3585   5.1290  ?    7.9598   7.0765  -5.9474   7.4446   34.748   12.230   22.174   10.318 12.57309 16.00103     ? 
1 1 1   10    5   48 o   30.724   8.3507   5.1537   4.8658  ?    3.5961   7.3927   6.3442   6.4631   29.640   11.991   31.808   11.626 -2.167747 16.70141     ? 
1 1 1   10    5   49 o   92.431   6.0543   60.173   7.4385  ?    52.531   10.695   67.334   10.353   86.398   9.2288   98.464   7.8388 -12.06581 12.10859     ? 
1 1 1   10    5   50 o   14.289   6.9872 -13.5973   3.2596  ?  -19.9719   4.7843  -8.0752   4.4530  ?   ?    14.289   6.9872      ?      ?     ? 
1 1 1   10    5   51 f   70.398   17.664   53.618   20.963  ?    49.926   36.005   55.512   25.784   66.301   26.589   74.494   23.261 -8.192444 35.32771     ? 
1 1 1   10    5   52 o   31.850   8.7075   5.9561   5.4398  ?    9.3491   7.7050   2.5841   7.6811   35.540   12.734   28.161   11.879 7.379196 17.41504     ? 
1 1 1   10    5   53 o   35.106   8.9837   9.2606   5.4452  ?    8.6459   7.8814   9.8219   7.5319   34.448   12.795   35.764   12.614 -1.315960 17.96747     ? 
1 1 1   10    5   54 o   44.388   9.0454   16.640   5.6963  ?    15.301   8.0769   17.965   8.0348   42.501   12.978   46.275   12.604 -3.773670 18.09077     ? 
1 1 1   10    5   55 o   19.688   6.5658  -7.1460   4.7257  ?  -14.0860   6.6492  -0.0627   6.7175   15.925   7.9234   23.450   10.472 -7.525107 13.13164     ? 
1 1 1   10    6    0 o  704.800   9.6340  3342.21   90.996   0.0000  3311.28  128.261  3373.55  129.118  701.510   13.643  708.089   13.606 0.000000 0.000000  1.00 
1 1 1   10    6    1 o  254.673   4.6028  435.401   15.723  295.700  436.972   22.249  433.834   22.221  255.133   6.5017  254.214   6.5170 0.9183502 9.205642  0.87 
1 1 1   10    6    2 o  274.196   4.8284  506.602   17.201  350.000  512.322   21.835  497.247   27.924  276.281   5.8923  272.111   7.6508 4.169678 9.656838  0.93 
1 1 1   10    6    3 o   86.652   4.8658   50.684   5.5428  325.100   48.985   8.6759   51.857   7.2048   85.408   7.5734   87.896   6.1112 -2.488129 9.731528  0.69 
1 1 1   10    6    4 o  118.023   5.0994   93.579   8.0662  319.900   91.994   11.581   95.072   11.241  117.049   7.3766  118.997   7.0429 -1.948219 10.19888  0.98 
1 1 1   10    6    5 o  500.948   6.1186  1686.37   40.658   37.900  1682.05   62.255  1689.58   53.689  500.326   9.2768  501.571   7.9805 -1.244415 12.23712  0.98 
1 1 1   10    6    6 o  471.178   5.7048  1495.23   34.876  313.700  1474.74   56.878  1507.57   44.149  468.494   9.0514  473.862   6.9461 -5.368225 11.40952  0.96 
1 1 1   10    6    7 o  210.831   4.8851  298.790   13.662  248.100  300.897   18.067  295.976   20.880  211.718   6.3620  209.944   7.4149 1.773651 9.770188  0.85 
1 1 1   10    6    8 o  125.147   6.9060  103.083   9.3165  200.600  101.641   10.398  108.950   20.978  123.053   6.3000  127.242   12.292 -4.188248 13.81209  0.84 
1 1 1   10    6    9 o  208.081   4.8834  289.676   13.497   55.700  297.586   20.698  283.825   17.803  210.531   7.3297  205.632   6.4548 4.899673 9.766713  0.79 
1 1 1   10    6   10 f  1231.14   11.151 10201.21  182.171   21.300 10284.02  279.243 10139.85  240.363  1235.08   16.856  1227.20   14.603 7.887329 22.30174  0.99 
1 1 1   10    6   11 o  278.005   5.1473  520.955   18.961  168.500  504.152   28.913  533.635   25.117  274.035   7.8663  281.976   6.6409 -7.941406 10.29461  0.93 
1 1 1   10    6   12 o  806.717   8.0715  4375.72   86.437  268.700  4388.51  114.418  4358.72  131.924  808.212   10.555  805.222   12.215 2.990173 16.14310  0.98 
1 1 1   10    6   13 o  490.625   8.8751  1616.67   46.877  250.300  1615.58   52.467  1621.01  104.371  490.572   7.9737  490.679   15.858 -0.1078491 17.75015  0.94 
1 1 1   10    6   14 o  253.250   5.3842  430.531   18.287   43.200  439.736   25.907  421.391   25.816  255.950   7.5462  250.550   7.6818 5.399872 10.76831  0.95 
1 1 1   10    6   15 o  338.851   5.3325  768.476   24.011  222.900  754.758   31.731  786.856   36.729  335.341   7.0545  342.360   7.9984 -7.018188 10.66490  0.93 
1 1 1   10    6   16 o  1130.80   10.395  8587.11  155.944  269.600  8718.73  239.682  8490.49  205.353  1138.04   15.702  1123.57   13.626 14.46948 20.79010  0.99 
1 1 1   10    6   17 o  287.492   5.1881  553.908   19.810  335.200  560.721   30.290  548.815   26.188  289.019   7.8135  285.965   6.8276 3.053711 10.37623  0.94 
1 1 1   10    6   18 o  323.997   5.3250  702.615   22.936  145.100  719.228   35.022  690.140   30.349  327.324   7.9771  320.670   7.0561 6.654022 10.64999  0.93 
1 1 1   10    6   19 o  805.330   8.0707  4358.42   86.303  309.900  4356.20  114.231  4361.36  131.732  805.212   10.577  805.448   12.193 -0.2352295 16.14148  0.99 
1 1 1   10    6   20 o  619.709   7.3513  2580.35   61.101  254.400  2536.34   86.022  2625.17   86.803  614.371   10.439  625.047   10.354 -10.67621 14.70270  0.98 
1 1 1   10    6   21 o  390.631   5.6403  1024.25   29.249  230.000  1022.09   38.675  1027.14   44.708  390.184   7.3899  391.079   8.5230 -0.8952637 11.28058  0.94 
1 1 1   10    6   22 o  400.640   5.7062  1078.37   30.336  162.400  1081.44   40.109  1074.27   46.372  401.344   7.4507  399.936   8.6446 1.407623 11.41237  0.36 
1 1 1   10    6   23 o  535.002   7.9310  1924.19   56.894  320.600  1994.76   81.049  1855.64   79.883  544.685   11.094  525.318   11.337 19.36719 15.86203  0.96 
1 1 1   10    6   24 o  295.598   5.3138  587.588   20.830  341.800  592.195   27.527  581.416   31.863  296.987   6.9103  294.210   8.0743 2.776672 10.62759  0.70 
1 1 1   10    6   25 o  700.121   6.8500  3295.46   64.326  217.200  3292.73   90.975  3298.19   90.967  699.830   9.6918  700.412   9.6829 -0.5819702 13.70003  0.98 
1 1 1   10    6   26 o  400.686   5.7247  1078.62   30.453  180.200  1078.51   46.498  1078.71   40.299  400.617   8.6534  400.755   7.4971 -0.1377869 11.44930  0.96 
1 1 1   10    6   27 o  282.056   4.9035  534.389   18.551  167.400  535.253   26.232  533.525   26.238  282.284   6.9283  281.827   6.9410 0.4567261 9.807095  0.87 
1 1 1   10    6   28 o  420.172   5.8295  1187.94   32.505  189.700  1195.25   43.024  1178.22   49.615  421.751   7.6055  418.594   8.8368 3.157166 11.65904  0.97 
1 1 1   10    6   29 o   73.613   6.0468   36.381   5.9356   19.100   42.072   8.6129   31.233   8.1913   79.097   8.1183   68.130   8.9638 10.96696 12.09366  0.28 
1 1 1   10    6   30 o  242.749   5.2294  394.412   16.872   46.000  383.741   22.267  408.796   25.853  238.946   6.9477  246.552   7.8175 -7.606125 10.45872  0.91 
1 1 1   10    6   31 o  111.386   5.6876   84.079   8.3834  ?    87.471   11.121   79.614   12.759  114.042   7.2704  108.730   8.7485 5.311707 11.37521     ? 
1 1 1   10    6   32 o  247.729   5.1978  411.077   17.147  ?   397.917   22.760  428.348   26.074  243.207   6.9772  252.250   7.7064 -9.042801 10.39565     ? 
1 1 1   10    6   33 o  211.458   5.2461  298.397   14.701  ?   317.640   22.905  284.918   19.170  217.153   7.8639  205.763   6.9460 11.38995 10.49228     ? 
1 1 1   10    6   34 o  113.155   6.5946   91.739   9.1776  ?    72.096   15.566  102.205   11.363  103.114   11.255  123.195   6.8764 -20.08132 13.18917     ? 
1 1 1   10    6   35 o  132.695   6.0221  119.065   10.235  ?   119.387   12.724  118.475   17.229  133.090   7.1275  132.299   9.7089 0.7908325 12.04425     ? 
1 1 1   10    6   36 o  114.836   5.6049   89.544   8.5153  ?    92.083   11.249   86.137   13.031  116.827   7.1788  112.845   8.6096 3.982086 11.20979     ? 
1 1 1   10    6   37 o  149.523   4.9244  150.997   9.8634  ?   142.212   13.950  159.778   13.948  145.144   7.1655  153.903   6.7568 -8.758606 9.848798     ? 
1 1 1   10    6   38 o   64.164   6.7202   27.859   5.7577  ?    26.706   7.7232   29.301   8.6388   62.705   9.1827   65.623   9.8145 -2.917862 13.44047     ? 
1 1 1   10    6   39 o  143.694   5.3449  139.196   10.183  ?   144.027   15.747  135.724   13.350  145.731   8.0562  141.656   7.0264 4.074799 10.68981     ? 
1 1 1   10    6   40 o  125.823   5.6276  108.138   9.3554  ?   104.001   14.377  111.176   12.321  123.572   8.6738  128.074   7.1724 -4.501999 11.25513     ? 
1 1 1   10    6   41 o   94.369   6.6209   61.377   8.2998  ?    52.071   11.789   70.522   11.687   87.072   10.094  101.666   8.5707 -14.59328 13.24174     ? 
1 1 1   10    6   42 o   25.602   7.0639   0.0411   4.2751  ?   -9.6494   6.6342   6.9228   5.5907   18.713   9.0011   32.490   10.889 -13.77670 14.12790     ? 
1 1 1   10    6   43 o   53.045   7.9254   19.063   5.5906  ?    29.053   8.7507   12.174   7.2670   64.814   10.066   41.277   12.244 23.53703 15.85082     ? 
1 1 1   10    6   44 f   52.563   8.8142   20.060   6.1311  ?    22.545   8.8442   17.761   8.5071   55.765   12.166   49.360   12.757 6.404472 17.62844     ? 
1 1 1   10    6   45 o   27.369   7.7564   2.6311   4.3971  ?    0.6372   6.2947   4.5313   6.1450   25.265   10.711   29.473   11.221 -4.208496 15.51279     ? 
1 1 1   10    6   46 o   78.550   8.2823   44.770   7.6625  ?    43.372   14.028   45.365   9.1479   76.115   14.264   80.985   8.4215 -4.870193 16.56464     ? 
1 1 1   10    6   47 o   54.906   8.7626   22.449   6.5466  ?    29.888   9.3008   15.145   9.2163   64.851   10.692   44.960   13.886 19.89131 17.52528     ? 
1 1 1   10    6   48 o   73.778   6.5044   38.433   6.4146  ?    37.157   9.3611   39.562   8.8074   72.449   9.6331   75.107   8.7426 -2.657715 13.00888     ? 
1 1 1   10    6   49 o   28.800   8.1531   3.0121   4.9157  ?   -0.1270   6.8328   6.3799   7.0775   25.168   10.921   32.432   12.109 -7.264055 16.30614     ? 
1 1 1   10    6   50 o   23.907   7.4527  -0.8760   4.6640  ?   -0.0823   6.3646  -1.7966   6.8544   24.197   10.519   23.617   10.560 0.5799084 14.90531     ? 
1 1 1   10    6   51 o   38.077   7.5524   7.9431   4.7752  ?    21.133   7.6363  -0.5269   6.1193   52.852   11.124   23.303   10.218 29.54928 15.10485     ? 
1 1 1   10    6   52 o   70.286   7.4154   36.228   6.5772  ?    51.647   10.158   25.096   8.6309   84.188   8.9953   56.385   11.791 27.80288 14.83084     ? 
1 1 1   10    6   53 o   38.903   9.5751   12.385   6.1431  ?    13.470   8.6096   11.261   8.7678   40.244   13.513   37.562   13.569 2.681797 19.15018     ? 
1 1 1   10    6   54 o   19.232   6.5123  -8.1389   4.7243  ?   -3.6738   7.1765 -11.5536   6.2759   22.074   10.222   16.391   8.0711 5.682791 13.02463     ? 
1 1 1   10    6   55 o   28.180   7.6557   2.4458   4.9769  ?    12.020   6.9814  -7.4480   7.0968   37.020   12.160   19.341   9.3046 17.67937 15.31150     ? 
1 1 1   10    7    0 o  421.129   7.4470  1193.10   42.006  180.000  1192.16   59.335  1194.05   59.475  420.963   10.523  421.295   10.540 0.000000 0.000000  1.00 
1 1 1   10    7    1 o  240.725   4.5656  389.011   14.738   84.400  399.429   20.899  378.703   20.788  243.934   6.3874  237.516   6.5252 6.417801 9.131135  0.68 
1 1 1   10    7    2 o  390.373   5.3047  1028.23   26.902  152.500  1043.54   34.179  1003.29   43.614  394.276   6.4630  386.470   8.4137 7.805115 10.60946  0.97 
1 1 1   10    7    3 o  385.183   5.4980  994.983   28.149   49.400  986.003   37.305  1006.86   42.897  383.202   7.2579  387.164   8.2605 -3.961670 10.99607  0.90 
1 1 1   10    7    4 o  315.957   4.8228  670.232   20.438  149.800  669.048   29.024  671.398   28.784  315.678   6.8548  316.236   6.7860 -0.5572205 9.645633  0.93 
1 1 1   10    7    5 o  201.423   4.8710  273.140   12.972  230.700  267.814   20.012  276.999   17.035  199.706   7.4710  203.140   6.2521 -3.434616 9.741902  0.98 
1 1 1   10    7    6 o  337.911   5.8591  768.751   23.904   78.900  762.776   44.898  771.115   28.240  336.880   9.9364  338.943   6.2117 -2.062653 11.71824  0.60 
1 1 1   10    7    7 o  501.764   5.6677  1690.72   38.143   45.900  1675.03   53.857  1706.52   54.029  499.425   8.0398  504.102   7.9907 -4.676575 11.33532  0.99 
1 1 1   10    7    8 o  568.070   7.3869  2174.50   53.101  138.600  2186.34   65.176  2151.14   91.578  570.573   8.5163  565.567   12.072 5.006287 14.77376  0.93 
1 1 1   10    7    9 o  287.511   4.7679  554.814   18.386  127.700  563.620   26.060  546.087   25.943  289.784   6.7046  285.238   6.7809 4.545532 9.535821  0.92 
1 1 1   10    7   10 o  1028.66   9.6267  7107.79  131.412  336.700  7048.68  173.316  7187.74  201.554  1023.86   12.620  1033.47   14.540 -9.609741 19.25337  0.99 
1 1 1   10    7   11 o  209.061   5.8525  292.986   16.141  129.500  290.986   20.972  295.891   25.279  208.207   7.5096  209.915   8.9784 -1.707809 11.70495  0.82 
1 1 1   10    7   12 o  664.703   9.3180  2971.11   83.076  246.400  2972.74  117.578  2969.48  117.396  664.884   13.184  664.522   13.171 0.3626709 18.63601  0.97 
1 1 1   10    7   13 o  886.172   8.6054  5275.97  101.242  357.800  5258.95  133.857  5298.73  154.764  884.647   11.281  887.698   12.998 -3.050537 17.21077  0.99 
1 1 1   10    7   14 o  292.858   6.1784  567.868   23.811  131.800  615.959   38.138  537.147   30.482  302.851   9.3886  282.865   8.0340 19.98575 12.35684  0.86 
1 1 1   10    7   15 o  192.796   5.6548  254.369   13.716  146.900  235.201   23.499  264.273   16.891  187.145   9.3615  198.447   6.3459 -11.30159 11.30965  0.85 
1 1 1   10    7   16 o  388.377   5.9590  1012.64   31.041   2.8000  1026.02   44.026  999.407   43.772  390.930   8.3962  385.824   8.4583 5.105652 11.91803  0.97 
1 1 1   10    7   17 o  942.371   8.3599  5966.72  105.654   33.300  6105.85  150.700  5832.23  148.166  953.178   11.787  931.565   11.858 21.61322 16.71981  0.98 
1 1 1   10    7   18 o  106.816   4.8221   76.578   6.9078  279.500   74.964   9.7521   78.203   9.7862  105.685   6.8795  107.946   6.7590 -2.260513 9.644263  0.37 
1 1 1   10    7   19 o  1025.10   8.9122  7066.45  122.532  317.200  6960.84  172.372  7174.32  174.216  1017.35   12.632  1032.85   12.576 -15.49579 17.82442  0.99 
1 1 1   10    7   20 o  372.923   6.2688  933.632   29.591   54.100  935.425   51.172  932.732   36.270  373.100   10.226  372.746   7.2546 0.3532715 12.53754  0.90 
1 1 1   10    7   21 o  532.233   7.2175  1907.87   48.589   13.200  1890.81   83.910  1916.48   59.597  530.257   11.798  534.209   8.3174 -3.952454 14.43493  0.96 
1 1 1   10    7   22 o  488.109   5.6740  1599.74   37.141  324.200  1560.10   52.255  1640.22   52.801  481.993   8.0829  494.225   7.9651 -12.23154 11.34794  0.95 
1 1 1   10    7   23 o  288.633   5.2945  561.615   20.259  252.900  574.807   26.867  544.227   30.846  292.607   6.8455  284.659   8.0788 7.948425 10.58905  0.86 
1 1 1   10    7   24 f  257.212   4.8065  444.215   16.580  219.400  453.528   23.521  435.017   23.376  259.894   6.7474  254.530   6.8471 5.363724 9.613060  0.86 
1 1 1   10    7   25 o  565.718   6.0865  2150.43   46.184  294.600  2136.65   65.230  2164.27   65.399  563.900   8.6242  567.537   8.5911 -3.636597 12.17310  0.98 
1 1 1   10    7   26 o  260.041   4.8380  454.146   16.874   0.6000  455.716   23.953  452.598   23.776  260.486   6.8556  259.595   6.8282 0.8910522 9.675986  0.90 
1 1 1   10    7   27 o  118.138   5.4756   94.405   8.5550  214.700   89.814   13.069   97.847   11.316  115.586   8.4299  120.690   6.9905 -5.103912 10.95129  0.89 
1 1 1   10    7   28 o  408.381   5.3577  1120.57   29.338  323.000  1161.18   41.822  1081.22   41.166  415.673   7.5012  401.089   7.6520 14.58374 10.71547  0.94 
1 1 1   10    7   29 o  265.858   5.2993  475.521   18.693   47.500  477.474   24.716  472.911   28.573  266.545   6.9131  265.170   8.0335 1.374329 10.59851  0.92 
1 1 1   10    7   30 o  184.024   6.1377  232.228   14.058  ?   239.993   17.125  216.182   24.618  188.961   6.7567  179.086   10.248 9.875336 12.27536     ? 
1 1 1   10    7   31 o  206.546   5.8985  288.750   15.444  ?   291.812   19.017  282.820   26.467  208.306   6.8062  204.786   9.6355 3.519623 11.79695     ? 
1 1 1   10    7   32 o  202.129   5.6014  275.088   15.184  ?   282.328   21.644  268.071   21.306  204.751   7.8810  199.506   7.9619 5.245361 11.20278     ? 
1 1 1   10    7   33 o  205.009   5.5756  283.213   15.331  ?   283.036   21.614  283.392   21.750  204.948   7.8625  205.071   7.9074 -0.1230774 11.15111     ? 
1 1 1   10    7   34 o  147.488   5.7132  146.963   11.282  ?   137.098   15.971  156.791   15.940  142.510   8.3551  152.466   7.7945 -9.956650 11.42637     ? 
1 1 1   10    7   35 o  166.786   5.3684  190.031   11.787  ?   202.206   15.568  173.678   18.043  173.235   6.7000  160.338   8.3899 12.89728 10.73686     ? 
1 1 1   10    7   36 o  173.916   5.2357  203.111   12.103  ?   196.446   15.961  212.126   18.565  170.643   6.9736  177.189   7.8116 -6.546112 10.47143     ? 
1 1 1   10    7   37 o  171.640   5.1681  198.112   11.821  ?   191.486   15.734  206.699   17.912  168.417   6.9652  174.863   7.6369 -6.445923 10.33617     ? 
1 1 1   10    7   38 o  217.141   4.8578  318.607   14.147  ?   314.832   20.028  322.366   19.986  215.846   6.9180  218.436   6.8215 -2.590500 9.715542     ? 
1 1 1   10    7   39 o   58.438   7.0931   23.965   5.3696  ?    20.307   7.7390   27.362   7.4564   53.459   11.154   63.418   8.7659 -9.958839 14.18611     ? 
1 1 1   10    7   40 o   90.916   5.9014   56.060   7.1196  ?    57.650   10.959   54.898   9.3652   91.938   8.8868   89.894   7.7671 2.043777 11.80271     ? 
1 1 1   10    7   41 o   53.028   8.2978   20.105   5.7054  ?    19.302   7.5618   21.166   8.6933   51.901   11.192   54.156   12.254 -2.255589 16.59556     ? 
1 1 1   10    7   42 o   53.067   7.5211   20.004   5.2407  ?    25.329   7.4711   14.845   7.3533   60.770   9.1659   45.364   11.927 15.40573 15.04216     ? 
1 1 1   10    7   43 o  104.513   5.4822   75.252   7.5821  ?    61.366   10.723   89.137   10.722   94.608   8.4502  114.419   6.9867 -19.81113 10.96450     ? 
1 1 1   10    7   44 o   76.406   6.6470   39.887   6.7632  ?    37.394   8.9439   43.215   10.336   73.721   9.0450   79.091   9.7427 -5.369995 13.29408     ? 
1 1 1   10    7   45 o   78.130   6.5443   42.309   6.8461  ?    41.110   9.3609   43.688   10.038   76.996   9.0641   79.263   9.4421 -2.266853 13.08858     ? 
1 1 1   10    7   46 o   32.331   9.7835   0.9361   5.7572  ?    7.0105   14.178  -0.2631   6.2999   40.353   16.500   24.310   10.517 16.04316 19.56702     ? 
1 1 1   10    7   47 o   33.141   8.2553   4.6680   5.1259  ?   -2.0274   6.7642   13.698   7.8557   23.506   10.502   42.776   12.740 -19.26943 16.51062     ? 
1 1 1   10    7   48 o   75.282   6.8850   40.793   6.7750  ?    31.215   9.6803   49.988   9.4852   65.945   10.944   84.618   8.3571 -18.67316 13.77009     ? 
1 1 1   10    7   49 o   37.599   8.6438   10.098   5.1854  ?    6.2295   7.3685   13.894   7.2986   32.399   12.299   42.798   12.149 -10.39931 17.28764     ? 
1 1 1   10    7   50 o   60.660   7.7330   27.091   6.1516  ?    29.911   8.9961   24.614   8.4308   64.228   10.443   57.093   11.408 7.134758 15.46607     ? 
1 1 1   10    7   51 o   23.281   7.2629  -7.3843   4.1452  ?    6.7167   8.2722 -12.1123   4.7900   33.302   12.931   13.259   6.6174 20.04316 14.52571     ? 
1 1 1   10    7   52 o   30.428   8.3261   2.0273   5.0566  ?    12.969   8.7517  -3.4560   6.1954   40.087   13.623   20.770   9.5760 19.31709 16.65229     ? 
1 1 1   10    7   53 o   30.467   8.9394   4.3747   6.2315  ?    8.0763   8.2683  -0.4924   9.4809   33.530   12.953   27.403   12.323 6.126373 17.87886     ? 
1 1 1   10    7   54 o   52.866   8.8794   24.293   6.7227  ?    13.913   9.7649   33.646   9.2692   39.850   14.330   65.882   10.489 -26.03210 17.75875     ? 
1 1 1   10    8    0 o  227.363   6.4426  348.662   19.575  180.000  352.018   27.753  345.339   27.614  228.460   9.0895  226.266   9.1327 -0.000000 0.000000  0.28 
1 1 1   10    8    1 o  361.639   4.9935  878.058   24.221  291.100  882.424   34.298  873.713   34.210  362.537   7.0534  360.742   7.0702 1.794739 9.986915  0.89 
1 1 1   10    8    2 o  394.085   5.3234  1048.37   27.253  192.300  1065.74   34.639  1020.15   44.153  398.455   6.4812  389.714   8.4468 8.740234 10.64678  0.96 
1 1 1   10    8    3 o  310.427   4.8041  646.943   20.001  259.600  643.277   28.409  650.545   28.166  309.552   6.8421  311.301   6.7455 -1.748169 9.608165  0.97 
1 1 1   10    8    4 o  464.750   5.4790  1449.82   34.146   71.200  1496.87   48.758  1404.54   47.834  472.151   7.6991  457.349   7.7976 14.80161 10.95807  0.97 
1 1 1   10    8    5 o  863.910   8.4468  5023.40   96.928  215.900  5049.74  128.622  4988.79  147.453  866.703   11.064  861.117   12.766 5.585449 16.89367  0.99 
1 1 1   10    8    6 o  125.779   5.4135  104.727   8.5448   86.400  110.392   15.212  102.116   10.328  128.207   8.8464  123.352   6.2423 4.855049 10.82703  0.86 
1 1 1   10    8    7 o  251.971   4.6260  426.104   15.634  156.900  427.274   22.127  424.938   22.094  252.316   6.5382  251.625   6.5462 0.6911774 9.252093  0.86 
1 1 1   10    8    8 o  634.854   7.8104  2683.12   62.612   41.200  2634.90   76.250  2782.94  109.707  626.385   9.0755  643.324   12.714 -16.93829 15.62083  0.95 
1 1 1   10    8    9 o  659.896   9.2634  2924.40   81.992  335.700  2924.40   81.992   0.0000   0.0000  659.896   9.2634  ?   ?       ?      ?  0.99 
1 1 1   10    8   10 o  251.683   5.7009  428.634   18.159   85.300  435.708   22.354  414.912   31.136  254.804   6.5407  248.563   9.3391 6.240952 11.40171  0.87 
1 1 1   10    8   11 o  378.747   5.5245  967.424   27.763   13.400  996.089   36.975  930.374   42.036  385.238   7.1557  372.256   8.4189 12.98138 11.04903  0.76 
1 1 1   10    8   12 f  490.836   6.0828  1615.97   39.627  199.500  1628.85   60.697  1606.40   52.315  492.499   9.1884  489.174   7.9733 3.325470 12.16553  0.91 
1 1 1   10    8   13 o  460.392   8.4852  1387.56   42.056   8.6000  1487.54   95.183  1363.30   46.880  470.128   15.094  450.655   7.7557 19.47293 16.97039  0.95 
1 1 1   10    8   14 o  331.256   6.0222  736.667   25.271  270.700  736.892   43.616  736.554   31.006  331.233   9.8172  331.278   6.9780 -0.4492188E-01 12.04445  0.91 
1 1 1   10    8   15 o  617.032   7.2967  2557.38   60.386  293.800  2591.64   85.605  2523.45   85.194  621.149   10.275  612.914   10.363 8.234802 14.59330  0.98 
1 1 1   10    8   16 o  421.127   5.3160  1190.38   30.027   69.900  1203.75   42.544  1177.11   42.385  423.484   7.4899  418.769   7.5459 4.715088 10.63198  0.95 
1 1 1   10    8   17 o  162.039   4.6086  176.202   10.016  162.900  173.852   14.119  178.583   14.210  160.951   6.5403  163.127   6.4946 -2.176315 9.217169  0.94 
1 1 1   10    8   18 o  127.058   4.6780  108.354   7.9716  326.500  110.208   11.291  106.510   11.256  128.143   6.5692  125.973   6.6618 2.169487 9.355927  0.91 
1 1 1   10    8   19 f  468.644   5.5534  1474.58   34.907   55.000  1490.49   49.535  1458.89   49.199  471.155   7.8383  466.132   7.8690 5.023712 11.10677  0.96 
1 1 1   10    8   20 o  316.494   4.9441  672.436   20.988  240.900  668.816   29.738  676.029   29.625  315.644   7.0241  317.344   6.9599 -1.700287 9.888246  0.96 
1 1 1   10    8   21 o  556.022   7.3457  2051.76   51.526  314.300  2154.24   90.705  2002.94   62.608  565.949   11.949  546.094   8.5475 19.85455 14.69136  0.98 
1 1 1   10    8   22 o  398.724   5.2673  1067.48   28.170  102.500  1071.70   39.914  1063.29   39.762  399.509   7.4485  397.939   7.4496 1.569489 10.53454  0.98 
1 1 1   10    8   23 f  269.520   5.2335  488.622   18.713  169.800  493.225   24.768  482.500   28.564  271.030   6.8132  268.010   7.9460 3.020111 10.46696  0.95 
1 1 1   10    8   24 o  407.848   5.7171  1117.26   30.965   82.000  1118.77   47.246  1116.12   40.998  408.041   8.6325  407.655   7.4981 0.3854065 11.43422  0.92 
1 1 1   10    8   25 o  131.096   4.8905  115.423   8.5989   45.200  114.556   12.198  116.278   12.124  130.605   6.9630  131.586   6.8691 -0.9803772 9.781048  0.77 
1 1 1   10    8   26 o   95.742   5.2337   61.624   6.7118  234.400   65.662   9.5279   57.647   9.4564   98.862   7.1852   92.622   7.6117 6.239960 10.46738  0.06 
1 1 1   10    8   27 o  308.683   5.3535  637.778   21.945  245.300  657.769   33.709  623.073   28.911  312.826   8.0338  304.540   7.0778 8.285858 10.70691  0.71 
1 1 1   10    8   28 o  158.778   4.9034  169.435   10.424  178.000  183.188   14.881  156.186   14.606  165.115   6.7193  152.442   7.1432 12.67296 9.806884  0.65 
1 1 1   10    8   29 o  231.005   6.0133  363.009   17.433   28.200  370.587   21.315  347.699   30.295  234.825   6.7674  227.184   9.9419 7.641266 12.02658  0.94 
1 1 1   10    8   30 f  153.258   5.8995  159.277   11.516  ?   161.885   14.274  154.415   19.490  155.163   6.8587  151.352   9.6008 3.811386 11.79904     ? 
1 1 1   10    8   31 f  194.036   4.8272  253.244   12.563  ?   255.523   17.824  250.994   17.710  194.904   6.8181  193.168   6.8354 1.736481 9.654439     ? 
1 1 1   10    8   32 o  210.594   5.8231  292.662   15.518  ?   317.453   27.340  280.880   18.848  216.883   9.3983  204.306   6.8780 12.57756 11.64624     ? 
1 1 1   10    8   33 o   97.406   5.4334   64.356   7.0523  ?    57.252   10.132   71.033   9.8227   92.125   8.1993  102.688   7.1316 -10.56326 10.86682     ? 
1 1 1   10    8   34 o  136.876   5.4310  128.017   9.7704  ?   117.086   15.036  136.005   12.854  131.663   8.5144  142.089   6.7444 -10.42632 10.86193     ? 
1 1 1   10    8   35 o   62.157   7.3996   26.763   5.9262  ?    27.339   7.7769   25.965   9.1518   63.543   9.1246   60.770   11.652 2.772968 14.79927     ? 
1 1 1   10    8   36 o  187.587   5.2409  237.844   13.052  ?   239.113   17.295  236.166   19.893  188.264   6.8489  186.911   7.9348 1.352982 10.48178     ? 
1 1 1   10    8   37 o   80.011   5.7244   43.340   6.1397  ?    43.664   8.8503   43.041   8.5246   80.286   8.2185   79.735   7.9708 0.5510635 11.44885     ? 
1 1 1   10    8   38 o  125.575   5.0492  106.784   8.4950  ?   102.459   12.123  110.957   11.908  123.043   7.3455  128.107   6.9299 -5.064445 10.09850     ? 
1 1 1   10    8   39 o  120.471   5.4042   98.237   8.6999  ?    95.752   11.743  101.261   12.953  118.837   7.3671  122.106   7.9087 -3.269432 10.80843     ? 
1 1 1   10    8   40 o  125.162   5.7626  106.778   9.6628  ?   102.330   13.786  111.073   13.547  122.541   8.3878  127.783   7.9042 -5.241425 11.52522     ? 
1 1 1   10    8   41 o   19.546   6.2488  -4.1224   3.6594  ?   -8.0403   5.0392   0.2491   5.3229   15.954   7.7162   23.137   9.8311 -7.182243 12.49765     ? 
1 1 1   10    8   42 o   99.373   7.1471   69.721   8.7199  ?    72.220   10.535   64.283   15.538  102.890   7.6339   95.857   12.085 7.033470 14.29427     ? 
1 1 1   10    8   43 o   90.640   8.4013   52.424   8.4376  ?    48.869   9.4227   66.811   18.955   84.497   8.3140   96.782   14.601 -12.28558 16.80255     ? 
1 1 1   10    8   44 o  126.774   7.8951  107.256   11.134  ?   103.177   12.531  122.558   24.269  122.770   7.6096  130.779   13.836 -8.009438 15.79013     ? 
1 1 1   10    8   45 f   33.142   7.5278   1.8839   5.4652  ?  -14.7840   7.9957   16.499   7.4872   19.004   9.3075   47.281   11.834 -28.27676 15.05568     ? 
1 1 1   10    8   46 o   55.597   9.6961   24.217   7.2574  ?    18.033   11.314   28.540   9.4600   48.848   15.432   62.345   11.743 -13.49734 19.39213     ? 
1 1 1   10    8   47 o   99.570   6.2567   69.618   8.2902  ?    69.980   11.082   69.158   12.492  100.152   8.2498   98.988   9.4089 1.164734 12.51344     ? 
1 1 1   10    8   48 o   26.842   7.9405   1.6903   4.8012  ?    0.5285   7.1179   2.6602   6.5036   26.271   11.270   27.414   11.188 -1.142756 15.88093     ? 
1 1 1   10    8   49 o   67.945   7.3325   33.277   6.6731  ?    34.547   9.7551   32.160   9.1485   69.087   10.527   66.803   10.210 2.283775 14.66506     ? 
1 1 1   10    8   50 o   30.494   9.4291   0.5670   7.3024  ?    0.2855   10.805   0.8037   9.9079   30.867   13.556   30.122   13.110 0.7449341 18.85815     ? 
1 1 1   10    8   51 o   39.342   8.3665   11.928   5.6426  ?    1.4265   8.6991   19.555   7.4138   28.523   12.349   50.161   11.291 -21.63871 16.73306     ? 
1 1 1   10    8   52 o   53.879   8.8622   23.810   6.2277  ?    21.614   9.7627   25.317   8.0868   50.617   13.937   57.140   10.950 -6.522861 17.72445     ? 
1 1 1   10    8   53 o   36.222   8.9302   8.9692   5.6653  ?    3.0717   7.3998   17.322   8.8066   27.671   11.666   44.774   13.524 -17.10353 17.86036     ? 
1 1 1   10    8   54 f   28.328   8.1658   4.3529   5.0393  ?    1.0738   7.1553   7.5799   7.0982   25.080   11.022   31.575   12.051 -6.494699 16.33158     ? 
1 1 1   10    9    0 o  484.657   7.8872  1579.56   51.211  180.000  1579.18   72.381  1579.94   72.465  484.599   11.149  484.716   11.159 0.000000 0.000000  1.00 
1 1 1   10    9    1 o  177.541   4.4356  211.567   10.561  102.400  207.280   14.940  215.849   14.931  175.742   6.3381  179.341   6.2071 -3.598572 8.871262  0.93 
1 1 1   10    9    2 o  648.864   6.9939  2830.39   60.283   15.900  2842.50   79.994  2814.48   91.707  650.550   9.1675  647.177   10.565 3.372314 13.98771  0.97 
1 1 1   10    9    3 o  818.929   7.5210  4506.44   82.612  304.300  4474.79  116.739  4538.20  116.923  816.044   10.665  821.813   10.607 -5.770020 15.04207  0.98 
1 1 1   10    9    4 o  718.826   7.9625  3471.88   76.762  263.200  3543.53  109.470  3402.58  107.668  726.123   11.240  711.529   11.282 14.59351 15.92508  0.98 
1 1 1   10    9    5 o  181.488   5.1667  221.896   12.524   82.700  200.271   17.834  242.939   17.592  172.724   7.6978  190.253   6.8937 -17.52975 10.33343  0.93 
1 1 1   10    9    6 o  469.652   7.1627  1492.61   44.069   84.700  1428.79   69.497  1535.54   56.992  461.104   11.237  478.199   8.8854 -17.09482 14.32533  0.98 
1 1 1   10    9    7 o  824.341   9.7804  4575.87  105.868  132.500  4546.73  167.501  4595.25  136.615  821.899   15.194  826.782   12.319 -4.883484 19.56079  0.97 
1 1 1   10    9    8 o  328.642   5.9431  721.493   24.787  273.300  714.022   30.392  736.333   42.835  326.171   6.9468  331.113   9.6449 -4.941742 11.88623  0.92 
1 1 1   10    9    9 o  249.676   5.0637  419.548   16.763  192.700  426.291   22.190  410.586   25.583  252.035   6.5639  247.317   7.7122 4.717834 10.12740  0.94 
1 1 1   10    9   10 o  170.415   4.8728  196.467   10.996  300.900  183.975   16.637  206.157   14.653  165.555   7.4921  175.275   6.2327 -9.720383 9.745633  0.81 
1 1 1   10    9   11 o  504.783   7.3577  1718.44   48.786  144.500  1677.94   76.760  1745.89   63.192  499.684   11.453  509.883   9.2398 -10.19943 14.71534  0.98 
1 1 1   10    9   12 f  379.836   6.2343  967.414   29.992   88.900  972.779   51.850  964.716   36.767  380.552   10.158  379.120   7.2304 1.431305 12.46855  0.93 
1 1 1   10    9   13 o  706.273   10.806  3353.59   81.924   58.700  3363.24  183.063  3351.18   91.610  706.158   19.327  706.388   9.6688 -0.2302856 21.61100  0.98 
1 1 1   10    9   14 o  557.055   6.9063  2083.60   51.595  314.500  2132.48   73.525  2036.17   72.419  563.494   9.7279  550.616   9.8057 12.87775 13.81251  0.97 
1 1 1   10    9   15 o  702.436   7.3602  3314.85   68.648  287.000  3312.41  104.755  3316.68   90.882  702.128   11.123  702.745   9.6418 -0.6163330 14.72048  0.97 
1 1 1   10    9   16 f  382.530   5.5739  982.701   28.298  124.900  984.760   37.425  979.953   43.240  383.026   7.2846  382.034   8.4384 0.9929199 11.14777  0.98 
1 1 1   10    9   17 o  351.828   5.4378  830.306   25.394   30.000  835.990   38.878  826.076   33.537  352.852   8.2146  350.805   7.1275 2.046387 10.87569  0.46 
1 1 1   10    9   18 o  693.453   6.7802  3230.61   63.064  349.600  3242.96   89.364  3218.37   89.008  694.773   9.5894  692.134   9.5877 2.638428 13.56031  0.99 
1 1 1   10    9   19 o  315.079   4.9273  666.425   20.823   15.300  664.967   29.517  667.869   29.380  314.736   6.9919  315.423   6.9443 -0.6878967 9.854505  0.89 
1 1 1   10    9   20 o  374.502   5.5818  943.253   27.716  136.200  931.805   42.407  951.790   36.620  372.478   8.4881  376.525   7.2511 -4.046814 11.16360  0.96 
1 1 1   10    9   21 o  264.481   6.1301  468.454   21.302  318.300  476.930   33.848  462.895   27.412  266.414   9.4722  262.548   7.7840 3.866364 12.26027  0.89 
1 1 1   10    9   22 o  127.210   5.2241  109.117   8.8341   42.100  105.121   13.280  112.289   11.832  125.099   7.9142  129.320   6.8212 -4.221268 10.44813  0.63 
1 1 1   10    9   23 o  428.750   5.8652  1237.86   33.372  313.200  1255.18   44.266  1215.06   50.794  432.291   7.6344  425.210   8.9060 7.081482 11.73036  0.95 
1 1 1   10    9   24 o  475.827   5.6253  1520.83   35.897  116.500  1556.08   51.082  1486.44   50.457  481.278   7.9131  470.375   7.9974 10.90259 11.25062  0.95 
1 1 1   10    9   25 o  203.844   4.7610  279.075   13.017  182.600  281.289   18.498  276.904   18.320  204.644   6.7392  203.043   6.7270 1.600830 9.522030  0.84 
1 1 1   10    9   26 o  133.817   4.9192  120.291   8.8287   19.300  120.093   12.555  120.485   12.417  133.706   7.0007  133.927   6.9126 -0.2209778 9.838412  0.79 
1 1 1   10    9   27 o  229.052   11.278  357.114   34.407   2.3000  309.341   48.679  404.811   48.640  213.513   16.998  244.590   14.826 -31.07671 22.55519  0.81 
1 1 1   10    9   28 o  358.613   5.5811  866.270   26.539   67.500  855.389   40.584  874.400   35.080  356.565   8.4857  360.661   7.2516 -4.096222 11.16214  0.95 
1 1 1   10    9   29 o   73.376   7.0293   37.338   6.5866  ?    40.214   8.3381   32.564   10.742   77.308   8.0412   69.445   11.532 7.862717 14.05866     ? 
1 1 1   10    9   30 o  292.600   5.3936  577.384   20.940  ?   584.288   27.747  568.250   31.915  294.717   7.0192  290.484   8.1913 4.232727 10.78729     ? 
1 1 1   10    9   31 o  228.863   5.9005  350.923   17.099  ?   359.091   29.692  346.870   20.916  230.669   9.5968  227.057   6.8678 3.611542 11.80106     ? 
1 1 1   10    9   32 o  158.758   4.8800  169.715   10.387  ?   167.985   14.866  171.366   14.520  157.957   7.0165  159.559   6.7843 -1.602036 9.760047     ? 
1 1 1   10    9   33 o  111.425   5.1499   83.839   7.6822  ?    79.192   10.976   88.301   10.756  108.372   7.5511  114.478   7.0047 -6.106056 10.29978     ? 
1 1 1   10    9   34 o  262.479   5.3039  465.369   18.450  ?   461.113   28.294  468.517   24.336  261.310   8.0725  263.647   6.8817 -2.337799 10.60772     ? 
1 1 1   10    9   35 o  187.709   5.2425  238.469   13.059  ?   241.986   17.325  233.842   19.870  189.413   6.8194  186.006   7.9644 3.407013 10.48507     ? 
1 1 1   10    9   36 o  157.838   5.3403  169.643   11.153  ?   177.072   14.811  159.914   16.950  161.973   6.8174  153.703   8.2218 8.269821 10.68059     ? 
1 1 1   10    9   37 o  162.119   4.8818  177.535   10.613  ?   183.138   15.164  172.155   14.858  164.632   6.8673  159.606   6.9404 5.025726 9.763611     ? 
1 1 1   10    9   38 o  121.568   5.0719  100.039   8.2673  ?   101.209   11.877   98.939   11.515  122.246   7.2432  120.890   7.1017 1.355904 10.14385     ? 
1 1 1   10    9   39 o   59.659   6.7969   24.338   5.4352  ?    24.438   7.8376   24.246   7.5439   59.756   9.7786   59.561   9.4430 0.1956367 13.59378     ? 
1 1 1   10    9   40 o   67.812   7.4494   34.430   6.1440  ?    23.017   9.4753   42.711   8.0707   56.388   12.818   79.235   7.5940 -22.84635 14.89888     ? 
1 1 1   10    9   41 o  102.438   5.4148   71.789   7.3899  ?    62.413   10.460   81.132   10.442   95.625   8.1551  109.251   7.1257 -13.62620 10.82965     ? 
1 1 1   10    9   42 o   60.044   8.5269   28.581   6.4281  ?    35.693   8.1149   16.602   10.532   72.162   8.3840   47.926   14.851 24.23616 17.05372     ? 
1 1 1   10    9   43 o  101.464   6.3597   69.164   8.4030  ?    64.455   10.533   77.408   13.937   97.058   8.0909  105.870   9.8143 -8.812592 12.71943     ? 
1 1 1   10    9   44 o   22.256   7.0217  -2.2784   4.2726  ?   -0.5810   6.2678  -3.7517   5.8395   24.019   10.441   20.492   9.3922 3.526430 14.04348     ? 
1 1 1   10    9   45 o   79.432   8.5958   49.872   7.7231  ?    35.711   13.756   56.390   9.3330   68.346   15.377   90.517   7.6871 -22.17100 17.19164     ? 
1 1 1   10    9   46 o   32.488   8.6550   5.9462   5.0083  ?    7.4967   8.1787   5.0160   6.3351   34.942   13.023   30.034   11.404 4.907972 17.31002     ? 
1 1 1   10    9   47 o   37.822   8.5391   9.7594   5.5702  ?    16.535   7.4681   1.2636   8.3625   46.856   11.869   28.788   12.279 18.06800 17.07827     ? 
1 1 1   10    9   48 o   67.292   6.9444   32.283   6.2421  ?    29.634   8.9351   34.809   8.7240   64.377   10.348   70.206   9.2643 -5.829033 13.88887     ? 
1 1 1   10    9   49 o   95.153   5.9942   64.174   7.5350  ?    51.203   10.501   77.943   10.819   84.750   9.2374  105.556   7.6414 -20.80580 11.98841     ? 
1 1 1   10    9   50 o   61.413   7.8968   29.943   6.2027  ?    12.737   8.7414   47.393   8.8029   40.806   13.617   82.021   8.0016 -41.21553 15.79352     ? 
1 1 1   10    9   51 o   29.204   8.3127   4.4817   4.9679  ?    4.7165   7.4995   4.2980   6.6316   29.896   12.083   28.512   11.419 1.384304 16.62536     ? 
1 1 1   10    9   52 o   33.805   8.1403   7.9929   5.3507  ?   -2.9769   8.6958   14.677   6.7878   24.972   11.451   42.638   11.573 -17.66615 16.28058     ? 
1 1 1   10    9   53 o   46.558   7.5574   17.245   5.6454  ?    2.9761   8.0066   31.352   7.9610   28.245   12.031   64.870   9.1495 -36.62553 15.11473     ? 
1 1 1   10    9   54 o   28.044   8.4780   1.5351   5.5658  ?   -3.0146   6.8785   10.163   9.4722   21.473   9.9668   34.615   13.718 -13.14192 16.95602     ? 
1 1 1   10   10    0 o  440.006   9.2392  1297.70   51.409  360.000  1321.45   89.012  1285.81   62.973  442.740   15.028  437.272   10.752 0.000000 0.000000  1.00 
1 1 1   10   10    1 o  371.301   6.1228  921.489   28.860  313.900  912.856   35.407  938.579   49.817  368.790   7.1579  373.811   9.9357 -5.020721 12.24557  0.76 
1 1 1   10   10    2 o  128.226   5.0642  110.515   8.6930  209.700  107.303   12.580  113.451   12.026  126.436   7.4179  130.015   6.8963 -3.578941 10.12838  0.81 
1 1 1   10   10    3 o   84.238   5.7034   47.168   6.2611   55.700   49.588   10.252   45.728   7.9072   85.936   8.8940   82.541   7.1421 3.395027 11.40671  0.71 
1 1 1   10   10    4 o  706.192   8.7928  3352.42   81.701  212.600  3351.63  105.735  3353.57  128.709  706.254   11.162  706.129   13.589 0.1246338 17.58567  0.98 
1 1 1   10   10    5 o  207.835   4.5282  290.228   12.608  323.900  276.909   17.971  303.135   17.691  203.130   6.5961  212.540   6.2058 -9.409988 9.056467  0.69 
1 1 1   10   10    6 o  295.530   4.7730  586.639   18.898   24.800  554.565   26.748  618.604   26.703  287.453   6.9374  303.608   6.5572 -16.15561 9.545931  0.92 
1 1 1   10   10    7 o  787.844   8.7340  4200.96   83.303  314.600  4106.55  155.155  4239.20   98.743  781.172   14.808  794.516   9.2657 -13.34460 17.46790  0.99 
1 1 1   10   10    8 o  129.812   4.9119  113.137   8.4241  143.900  112.869   13.088  113.327   11.007  129.672   7.5251  129.952   6.3149 -0.2799072 9.823719  0.30 
1 1 1   10   10    9 o  660.202   8.4577  2930.91   73.421  289.700  2923.32  115.812  2936.01   94.938  659.340   13.095  661.063   10.707 -1.722778 16.91546  0.94 
1 1 1   10   10   10 f  412.022   6.4348  1145.31   33.546  338.300  1123.75   57.751  1156.29   41.211  408.993   10.527  415.052   7.4026 -6.059082 12.86954  0.87 
1 1 1   10   10   11 o  555.950   7.2711  2061.25   51.144   71.800  2120.94   89.102  2031.92   62.457  561.766   11.825  550.135   8.4642 11.63043 14.54225  0.92 
1 1 1   10   10   12 o  702.260   6.8166  3312.01   64.207  263.000  3292.48   90.697  3331.64   90.909  700.182   9.6574  704.338   9.6228 -4.155823 13.63317  0.99 
1 1 1   10   10   13 f  698.405   6.8045  3275.73   63.742  287.800  3254.64   89.990  3296.96   90.301  696.148   9.6376  700.662   9.6086 -4.514404 13.60910  0.98 
1 1 1   10   10   14 o   50.368   6.8700   17.280   4.4358  178.400   20.354   6.8601   15.072   5.8151   54.220   9.7933   46.515   9.6373 7.705269 13.73993  0.51 
1 1 1   10   10   15 o  325.584   5.3284  712.013   23.016  104.300  708.828   35.205  714.391   30.416  324.925   8.0778  326.244   6.9509 -1.319489 10.65672  0.96 
1 1 1   10   10   16 o  236.554   4.6956  375.595   14.897  164.500  382.517   21.101  368.715   21.035  238.729   6.5897  234.379   6.6910 4.349594 9.391118  0.79 
1 1 1   10   10   17 o   79.626   5.6715   42.360   5.9916  304.600   41.182   7.8635   43.990   9.2515   78.320   7.4855   80.933   8.5225 -2.612953 11.34308  0.57 
1 1 1   10   10   18 o  449.340   5.8829  1355.08   35.124  121.900  1349.87   46.551  1361.97   53.521  448.378   7.7404  450.302   8.8612 -1.923584 11.76583  0.98 
1 1 1   10   10   19 o  310.505   5.3057  640.141   21.863   83.900  695.046   33.970  601.320   28.565  321.727   7.8720  299.284   7.1158 22.44312 10.61144  0.96 
1 1 1   10   10   20 o  427.984   5.3918  1230.01   30.952  114.300  1223.14   43.764  1236.88   43.780  426.788   7.6451  429.181   7.6053 -2.392944 10.78364  0.97 
1 1 1   10   10   21 o  232.148   5.2006  365.937   15.927   74.300  336.846   24.281  387.905   21.100  223.928   8.0842  240.369   6.5446 -16.44162 10.40126  0.85 
1 1 1   10   10   22 o  362.542   5.5294  883.591   26.642  304.600  888.213   35.416  877.565   40.437  363.675   7.2605  361.409   8.3417 2.265625 11.05888  0.92 
1 1 1   10   10   23 o   32.474   8.1961   6.0427   4.5226   55.000   7.0699   6.0045   4.6960   6.8753   33.556   11.285   31.392   11.889 2.164486 16.39225  0.39 
1 1 1   10   10   24 o  178.794   4.7613  214.741   11.417   78.900  212.371   16.224  217.066   16.069  177.814   6.8023  179.775   6.6639 -1.960052 9.522568  0.91 
1 1 1   10   10   25 o  177.139   4.7804  210.750   11.357  279.300  211.513   16.184  210.010   15.942  177.453   6.7994  176.825   6.7215 0.6283112 9.560872  0.56 
1 1 1   10   10   26 o  232.112   7.0919  354.067   21.808   66.200  437.156   33.879  295.285   28.496  254.817   9.9124  209.407   10.145 45.41039 14.18390  0.89 
1 1 1   10   10   27 o  510.997   5.8210  1756.45   39.896  155.100  1743.78   56.380  1769.15   56.464  509.147   8.2557  512.847   8.2085 -3.699707 11.64198  0.97 
1 1 1   10   10   28 o  233.714   6.2058  368.952   19.144  ?   374.938   25.058  360.560   29.670  236.081   7.9135  231.347   9.5617 4.734680 12.41169     ? 
1 1 1   10   10   29 o  334.647   5.0827  753.354   22.814  ?   759.671   32.390  747.133   32.139  336.040   7.1861  333.254   7.1900 2.785217 10.16548     ? 
1 1 1   10   10   30 o  358.825   6.6731  867.451   31.485  ?   874.635   49.786  862.664   40.644  359.855   10.315  357.796   8.4690 2.059326 13.34610     ? 
1 1 1   10   10   31 f  166.022   5.8656  183.124   12.375  ?   194.171   21.508  177.657   15.130  169.582   9.4557  162.462   6.9434 7.119553 11.73117     ? 
1 1 1   10   10   32 o  349.184   5.1355  821.814   24.048  ?   803.430   34.015  840.185   34.003  345.260   7.3451  353.108   7.1794 -7.848175 10.27109     ? 
1 1 1   10   10   33 o  210.034   4.8246  297.330   13.588  ?   290.085   19.269  304.495   19.163  207.474   6.9243  212.594   6.7203 -5.120422 9.649223     ? 
1 1 1   10   10   34 o   77.636   6.6100   41.261   6.7362  ?    38.641   10.484   43.103   8.7909   75.424   10.363   79.848   8.2081 -4.424049 13.21991     ? 
1 1 1   10   10   35 o  162.371   5.2526  177.673   11.337  ?   175.098   15.011  181.091   17.297  161.077   6.9479  163.664   7.8795 -2.586960 10.50529     ? 
1 1 1   10   10   36 o  100.765   5.9141   70.062   7.8300  ?    77.198   10.445   60.907   11.831  106.857   7.2874   94.673   9.3166 12.18385 11.82819     ? 
1 1 1   10   10   37 o   89.783   5.4177   54.662   6.5181  ?    52.670   9.2986   56.586   9.1394   88.150   7.8645   91.417   7.4536 -3.267921 10.83542     ? 
1 1 1   10   10   38 o   76.163   5.9830   39.605   6.0886  ?    37.541   8.8543   41.456   8.3860   74.217   8.8946   78.109   8.0044 -3.892166 11.96601     ? 
1 1 1   10   10   39 o  261.119   4.9402  462.519   17.299  ?   451.895   24.469  473.134   24.459  258.086   7.0686  264.152   6.9033 -6.065430 9.880323     ? 
1 1 1   10   10   40 o   69.829   6.2436   33.690   5.7823  ?    28.699   8.3172   38.360   8.0445   64.649   9.5917   75.010   7.9957 -10.36097 12.48722     ? 
1 1 1   10   10   41 o   99.483   5.8687   68.144   7.7034  ?    65.293   11.872   70.217   10.124   97.478   9.0804  101.488   7.4371 -4.010445 11.73730     ? 
1 1 1   10   10   42 o   88.350   6.0529   53.314   7.1491  ?    51.433   9.6590   55.592   10.632   86.687   8.3071   90.012   8.8059 -3.324768 12.10585     ? 
1 1 1   10   10   43 o   59.997   9.8142   25.285   6.9620  ?    23.820   8.0466   29.648   13.885   57.571   10.818   62.423   16.378 -4.852383 19.62835     ? 
1 1 1   10   10   44 o   86.215   6.5984   51.479   7.6016  ?    58.140   11.163   45.719   10.380   91.466   9.0990   80.963   9.5586 10.50385 13.19689     ? 
1 1 1   10   10   45 o   39.696   9.5601   10.845   5.7378  ?    10.575   10.758   10.952   6.7831   40.515   14.968   38.877   11.897 1.637859 19.12022     ? 
1 1 1   10   10   46 o   44.326   8.3352   14.462   5.2265  ?    20.346   7.6383   9.2827   7.1670   52.319   11.221   36.332   12.328 15.98679 16.67048     ? 
1 1 1   10   10   47 o   71.840   6.9624   36.176   6.6533  ?    33.818   8.7612   39.389   10.226   69.258   9.4312   74.421   10.245 -5.162163 13.92472     ? 
1 1 1   10   10   48 o   56.955   7.5916   23.995   5.5967  ?    15.812   7.6851   33.237   8.1666   45.386   12.312   68.525   8.8853 -23.13892 15.18326     ? 
1 1 1   10   10   49 o   12.379   6.1380 -14.3445   3.1157  ?   -8.8439   3.8581 -24.6573   5.2828   12.379   6.1380  ?   ?       ?      ?     ? 
1 1 1   10   10   50 o   23.032   7.2035  -1.1908   4.4534  ?    1.1859   6.3127  -3.5456   6.2836   25.040   10.675   21.025   9.6754 4.015598 14.40701     ? 
1 1 1   10   10   51 o   25.099   7.7158   0.5908   4.8234  ?    0.9726   7.1655   0.2744   6.5224   25.893   11.209   24.304   10.606 1.589174 15.43160     ? 
1 1 1   10   10   52 o   45.142   9.1807   17.857   6.0698  ?    12.839   9.4493   21.382   7.9199   39.057   14.090   51.227   11.773 -12.16992 18.36146     ? 
1 1 1   10   10   53 o   37.480   8.9306   11.768   5.3832  ?    14.407   7.7540   9.3128   7.4795   40.834   12.757   34.127   12.501 6.706966 17.86130     ? 
1 1 1   10   11    0 o   94.365   6.5430   61.479   8.0897  360.000   64.661   11.492   58.352   11.390   96.923   9.0191   91.807   9.4814 -0.000000 0.000000  0.97 
1 1 1   10   11    1 o  524.115   5.9466  1839.49   40.519  346.300  1825.01   51.238  1863.68   66.199  521.438   7.3260  526.792   9.3689 -5.354675 11.89313  0.91 
1 1 1   10   11    2 o  421.886   5.2697  1194.78   29.818  226.500  1185.99   42.299  1203.46   42.040  420.341   7.5025  423.431   7.4021 -3.089935 10.53938  0.96 
1 1 1   10   11    3 f  605.424   7.1858  2461.91   58.349  172.800  2493.78   82.983  2430.75   82.061  609.300   10.154  601.548   10.170 7.751892 14.37150  0.93 
1 1 1   10   11    4 o  251.726   5.0013  426.563   16.656  326.600  417.391   25.625  433.273   21.917  249.359   7.6615  254.093   6.4307 -4.734650 10.00262  0.82 
1 1 1   10   11    5 o  821.069   9.2083  4516.74   95.471   72.400  4581.99  166.385  4484.71  116.570  825.112   15.034  817.026   10.637 8.086182 18.41663  0.99 
1 1 1   10   11    6 o  281.362   5.7128  524.683   20.322   91.100  551.564   35.632  511.723   24.741  286.590   9.2696  276.134   6.6799 10.45599 11.42569  0.44 
1 1 1   10   11    7 o  285.881   5.9694  548.409   22.890  249.800   0.0000   0.0000  548.409   22.890  ?   ?   285.881   5.9694      ?      ?  0.89 
1 1 1   10   11    8 o   71.354   8.6910   41.329   6.2736  168.900   24.952   13.278   46.035   7.1182   59.882   16.158   82.825   6.4074 -22.94274 17.38209  0.72 
1 1 1   10   11    9 o  116.085   6.0043   92.995   9.0245   44.400  102.485   11.726   79.206   14.134  123.572   7.0744  108.598   9.7036 14.97373 12.00862  0.69 
1 1 1   10   11   10 f  1165.38   11.404  9142.86  178.246   75.300  9266.46  253.199  9021.43  250.973  1173.20   16.090  1157.57   16.164 15.63574 22.80751  0.99 
1 1 1   10   11   11 o  364.122   5.4778  893.914   26.463  205.900  861.563   40.108  918.852   35.215  358.235   8.3472  370.008   7.0957 -11.77234 10.95560  0.95 
1 1 1   10   11   12 o  405.031   5.6287  1099.69   30.297   16.600  1089.68   40.124  1112.97   46.212  402.915   7.4245  407.146   8.4621 -4.231171 11.25748  0.93 
1 1 1   10   11   13 o  383.359   5.1414  986.482   26.437  114.100  988.535   37.424  984.437   37.351  383.757   7.2706  382.961   7.2714 0.7962341 10.28278  0.95 
1 1 1   10   11   14 o  316.705   4.8961  673.242   20.798  298.700  680.063   29.474  666.477   29.352  318.303   6.9035  315.106   6.9447 3.197083 9.792188  0.88 
1 1 1   10   11   15 o  121.848   5.4280  100.402   8.8044   22.400   88.395   12.661  111.644   12.251  114.733   8.2274  128.963   7.0827 -14.22997 10.85608  0.91 
1 1 1   10   11   16 o  561.322   6.0218  2116.03   45.338  276.600  2129.41   64.294  2102.80   63.941  563.087   8.5128  559.557   8.5195 3.530029 12.04362  0.93 
1 1 1   10   11   17 o  494.446   6.1584  1645.20   40.423  230.700  1664.89   53.645  1619.35   61.488  497.929   8.0322  490.962   9.3373 6.966888 12.31670  0.97 
1 1 1   10   11   18 o  810.261   8.1242  4408.38   87.345  191.000  4459.40  134.042  4370.73  115.149  814.174   12.274  806.348   10.647 7.826416 16.24840  0.99 
1 1 1   10   11   19 f  341.019   5.0325  780.816   23.019   97.400  782.127   32.605  779.514   32.503  341.303   7.1224  340.734   7.1118 0.5698853 10.06506  0.94 
1 1 1   10   11   20 o  601.191   6.2627  2428.83   50.499   6.9000  2401.74   71.272  2456.16   71.562  597.819   8.8884  604.563   8.8251 -6.743652 12.52539  0.97 
1 1 1   10   11   21 o  722.108   7.5239  3500.01   72.094  264.400  3556.33  110.732  3458.58   94.983  726.993   11.356  717.224   9.8734 9.769653 15.04785  0.98 
1 1 1   10   11   22 f  343.084   5.4472  790.254   24.826  157.400  793.966   37.864  787.455   32.879  343.752   8.2121  342.417   7.1588 1.335144 10.89435  0.97 
1 1 1   10   11   23 o  204.185   6.0354  278.423   16.251  325.100  270.521   20.999  290.224   25.661  200.637   7.8028  207.732   9.2097 -7.095078 12.07077  0.64 
1 1 1   10   11   24 o  234.205   4.8035  368.462   15.088   56.700  362.580   21.341  374.341   21.335  232.333   6.8482  236.077   6.7376 -3.744171 9.606963  0.93 
1 1 1   10   11   25 o  254.022   12.119  440.997   40.685  123.900  416.872   62.144  459.093   53.822  247.619   18.711  260.426   15.408 -12.80728 24.23859  0.94 
1 1 1   10   11   26 o   88.323   5.4483   52.410   6.4516  100.700   54.475   9.2717   50.473   8.9830   90.008   7.6799   86.638   7.7302 3.370468 10.89659  0.92 
1 1 1   10   11   27 o  248.775   5.8323  415.276   18.520  ?   412.697   22.877  420.181   31.549  247.782   6.8833  249.769   9.4172 -1.987183 11.66466     ? 
1 1 1   10   11   28 o  139.928   5.8681  131.504   10.542  ?   130.670   13.111  133.029   17.731  139.383   7.0130  140.472   9.4105 -1.089249 11.73622     ? 
1 1 1   10   11   29 o  194.562   5.8877  256.626   14.482  ?   250.190   24.921  259.908   17.796  192.557   9.6489  196.567   6.7497 -4.010452 11.77534     ? 
1 1 1   10   11   30 o  373.755   6.7641  944.684   33.237  ?   935.206   52.336  951.091   43.027  371.928   10.491  375.581   8.5410 -3.653229 13.52817     ? 
1 1 1   10   11   31 o  208.800   5.2114  293.377   14.440  ?   290.861   19.045  296.779   22.147  207.820   6.8323  209.781   7.8710 -1.960403 10.42275     ? 
1 1 1   10   11   32 o  275.006   4.9157  509.620   18.132  ?   510.224   25.751  509.026   25.534  275.163   6.9773  274.849   6.9263 0.3137207 9.831355     ? 
1 1 1   10   11   33 o  275.320   4.9426  511.241   18.251  ?   508.370   25.878  514.082   25.745  274.542   7.0274  276.097   6.9520 -1.554840 9.885110     ? 
1 1 1   10   11   34 o  237.243   5.2677  380.364   16.567  ?   378.438   25.406  381.789   21.853  236.593   8.0059  237.894   6.8485 -1.301300 10.53547     ? 
1 1 1   10   11   35 o   77.453   6.3316   40.665   6.5336  ?    40.373   8.7349   41.036   9.8440   77.188   8.4369   77.718   9.4433 -0.5303421 12.66319     ? 
1 1 1   10   11   36 o  213.717   4.8365  308.665   13.864  ?   311.578   19.710  305.813   19.504  214.714   6.8439  212.721   6.8357 1.993683 9.672953     ? 
1 1 1   10   11   37 o   33.670   8.0452   7.3116   4.3143  ?    7.3739   6.2025   7.2532   6.0050   33.849   11.469   33.490   11.285 0.3584061 16.09031     ? 
1 1 1   10   11   38 o  117.922   5.1606   94.326   8.1596  ?    97.830   11.639   90.938   11.443  120.089   7.2257  115.755   7.3699 4.334000 10.32118     ? 
1 1 1   10   11   39 o   22.422   6.9110  -1.1341   3.9326  ?    0.5560   5.7257  -2.6434   5.4108   24.283   10.251   20.562   9.2723 3.721029 13.82208     ? 
1 1 1   10   11   40 o   49.685   7.7893   17.868   5.0621  ?    15.362   7.3290   20.154   7.0001   46.123   11.799   53.246   10.172 -7.123337 15.57858     ? 
1 1 1   10   11   41 o   64.267   7.2072   29.244   5.9502  ?    27.349   9.1336   30.641   7.8429   61.732   11.452   66.802   8.7532 -5.069408 14.41437     ? 
1 1 1   10   11   42 o   46.355   8.1145   16.272   5.9185  ?    25.512   7.6413   2.4157   9.3571   60.837   9.3644   31.874   13.255 28.96261 16.22908     ? 
1 1 1   10   11   43 o   32.841   8.4105   5.5861   5.0266  ?    1.2238   6.8391   10.711   7.4127   26.751   11.243   38.930   12.512 -12.17829 16.82106     ? 
1 1 1   10   11   44 o   91.932   7.5037   62.845   8.3091  ?    50.920   14.626   68.528   10.097   84.038   12.975   99.827   7.5407 -15.78944 15.00732     ? 
1 1 1   10   11   45 o   69.318   7.4130   34.962   6.5570  ?    32.165   10.163   36.957   8.5822   65.929   11.932   72.707   8.8003 -6.778046 14.82609     ? 
1 1 1   10   11   46 o   36.437   8.5142   9.3199   4.9698  ?    6.2382   7.1030   12.275   6.9560   32.294   12.117   40.580   11.965 -8.285767 17.02835     ? 
1 1 1   10   11   47 o   35.917   7.9782   7.3132   5.6246  ?    17.453   7.3307  -7.1997   8.7703   48.203   11.499   23.631   11.062 24.57152 15.95644     ? 
1 1 1   10   11   48 o   31.510   8.4665   5.6424   5.0173  ?    3.2375   6.9420   8.2725   7.2598   28.370   11.567   34.651   12.367 -6.280882 16.93309     ? 
1 1 1   10   11   49 o   22.282   7.3480  -5.3612   5.2771  ?   -4.6206   6.7659  -6.5115   8.4321   21.370   9.9068   23.195   10.855 -1.825548 14.69593     ? 
1 1 1   10   11   50 o   66.681   7.3921   33.942   6.3140  ?    27.055   8.9865   40.657   8.8732   58.565   11.847   74.798   8.8444 -16.23210 14.78417     ? 
1 1 1   10   11   51 f   27.475   7.9410   3.5719   4.6688  ?    2.1569   6.9390   4.7424   6.3109   26.470   11.235   28.479   11.225 -2.008898 15.88191     ? 
1 1 1   10   11   52 o   45.601   8.8039   17.656   6.0811  ?    25.793   8.4300   8.8278   8.7805   56.665   11.485   34.536   13.347 22.12865 17.60770     ? 
1 1 1   10   11   53 o   29.899   8.0397  -1.6716   5.2354  ?    17.691   9.1200 -11.1885   6.3939   43.301   13.874   16.498   8.1281 26.80358 16.07944     ? 
1 1 1   10   12    0 o  184.207   7.7528  231.016   17.967  180.000  232.800   22.154  227.589   30.710  185.613   8.9459  182.802   12.665 0.000000 0.000000  0.82 
1 1 1   10   12    1 o  570.463   6.9486  2185.72   53.168  233.500  2178.82   75.159  2192.62   75.223  569.562   9.8381  571.365   9.8156 -1.802795 13.89727  0.97 
1 1 1   10   12    2 o  156.524   5.6760  172.544   10.913   9.2000  143.243   18.921  187.150   13.359  146.043   9.6593  167.005   5.9638 -20.96246 11.35210  0.95 
1 1 1   10   12    3 o  359.643   6.1111  867.196   27.739   15.200  872.061   48.293  864.801   33.887  360.325   9.9923  358.960   7.0382 1.365082 12.22217  0.96 
1 1 1   10   12    4 o  313.845   5.8779  657.868   23.287   72.600  671.321   40.674  651.308   28.403  316.165   9.5914  311.525   6.7974 4.639862 11.75583  0.62 
1 1 1   10   12    5 o  556.787   7.3433  2099.60   51.606  296.800  2031.30   88.945  2134.26   63.361  549.746   12.062  563.828   8.3782 -14.08179 14.68666  0.98 
1 1 1   10   12    6 o  547.560   5.9111  2012.93   43.412  304.900  2001.83   61.560  2023.91   61.229  546.056   8.4050  549.065   8.3140 -3.009521 11.82227  0.97 
1 1 1   10   12    7 o  129.120   4.7835  114.611   7.8589   73.500  102.819   13.042  121.334   9.8477  123.763   7.8562  134.477   5.4596 -10.71413 9.567012  0.79 
1 1 1   10   12    8 o  242.778   5.0008  393.408   16.127  286.800  410.722   24.806  380.733   21.225  247.368   7.4762  238.187   6.6436 9.180939 10.00154  0.93 
1 1 1   10   12    9 o  663.322   6.5889  2954.73   58.622  296.700  2971.21   83.073  2938.39   82.736  665.165   9.3112  661.480   9.3251 3.685181 13.17784  0.98 
1 1 1   10   12   10 o  739.886   7.6032  3673.20   74.665  248.600  3643.95   98.525  3712.65  114.438  736.528   9.9731  743.244   11.479 -6.716492 15.20644  0.99 
1 1 1   10   12   11 o  598.240   6.6934  2402.11   53.169  128.500  2416.06   81.263  2391.67   70.306  599.693   10.103  596.786   8.7831 2.907410 13.38685  0.94 
1 1 1   10   12   12 o  570.746   6.0608  2187.54   46.398   99.300  2189.95   65.681  2185.15   65.552  571.059   8.5750  570.433   8.5676 0.6254883 12.12162  0.95 
1 1 1   10   12   13 o  898.753   8.6911  5424.97  103.677   89.700  5485.91  158.895  5379.78  136.813  902.964   13.119  894.543   11.403 8.421204 17.38213  0.99 
1 1 1   10   12   14 o  651.507   6.5238  2851.36   57.009  349.600  2839.82   80.597  2862.92   80.648  650.186   9.2418  652.828   9.2102 -2.642578 13.04759  0.96 
1 1 1   10   12   15 o  382.635   5.1575  982.897   26.469  292.300  988.819   37.542  977.042   37.326  383.782   7.2930  381.489   7.2946 2.292328 10.31501  0.81 
1 1 1   10   12   16 o  201.413   5.0361  270.733   13.458   67.500  282.935   20.806  261.954   17.646  205.279   7.5564  197.547   6.6597 7.732330 10.07226  0.68 
1 1 1   10   12   17 o  115.104   5.3609   90.304   8.0982  107.900   81.592   12.473   96.652   10.647  110.215   8.4375  119.992   6.6155 -9.776970 10.72175  0.82 
1 1 1   10   12   18 o  213.111   5.1267  306.960   14.457  252.800  318.331   19.154  291.905   22.039  217.753   6.5580  208.469   7.8818 9.282944 10.25331  0.89 
1 1 1   10   12   19 o  217.472   4.7483  317.504   13.849  156.300  321.544   19.739  313.587   19.436  218.834   6.7251  216.110   6.7050 2.723953 9.496512  0.61 
1 1 1   10   12   20 o  244.862   5.7228  400.430   18.606  346.400  418.816   28.680  387.069   24.448  249.662   8.5645  240.062   7.5928 9.600098 11.44556  0.55 
1 1 1   10   12   21 o  471.649   6.0789  1495.59   38.032  350.700  1492.00   58.235  1498.26   50.220  471.079   9.2166  472.220   7.9289 -1.140289 12.15781  0.98 
1 1 1   10   12   22 o   32.994   7.9847   6.4432   4.3176  174.400   8.8276   6.2855   4.3129   5.9411   36.470   11.500   29.517   11.080 6.953407 15.96935  0.61 
1 1 1   10   12   23 o  182.779   5.1637  222.900   12.545   70.200  213.571   16.516  235.620   19.286  178.308   6.9058  187.251   7.6788 -8.942413 10.32734  0.64 
1 1 1   10   12   24 o  222.615   5.1400  334.112   15.226  202.100  342.037   20.432  324.214   22.834  225.626   6.7513  219.604   7.7522 6.021698 10.27993  0.21 
1 1 1   10   12   25 o  195.355   5.1011  256.185   13.286  235.800  253.424   17.791  259.666   19.976  194.190   6.8303  196.520   7.5785 -2.329880 10.20230  0.80 
1 1 1   10   12   26 o  206.456   5.6859  283.683   15.051  ?   276.576   18.606  297.136   25.600  202.845   6.8386  210.066   9.0858 -7.221024 11.37186     ? 
1 1 1   10   12   27 o  235.478   5.1842  373.296   16.218  ?   374.818   21.525  371.297   24.665  236.086   6.7976  234.870   7.8293 1.216095 10.36849     ? 
1 1 1   10   12   28 o  164.869   5.1093  181.348   11.206  ?   194.741   17.201  171.472   14.770  170.087   7.5397  159.651   6.8974 10.43626 10.21864     ? 
1 1 1   10   12   29 o   91.915   6.6816   54.388   7.6582  ?    64.191   14.116   50.299   9.1164   97.421   10.803   86.408   7.8658 11.01300 13.36316     ? 
1 1 1   10   12   30 o   93.039   5.3360   58.485   6.6424  ?    54.730   9.5030   62.072   9.2882   90.092   7.8642   95.986   7.2144 -5.894547 10.67204     ? 
1 1 1   10   12   31 o  114.092   5.5078   87.281   8.3406  ?    84.296   10.948   91.410   12.876  111.822   7.2992  116.362   8.2500 -4.539162 11.01551     ? 
1 1 1   10   12   32 o   68.558   6.1071   31.825   5.6089  ?    30.605   8.0252   32.990   7.8425   67.255   8.8962   69.862   8.3693 -2.606964 12.21424     ? 
1 1 1   10   12   33 o  142.718   5.3330  137.945   10.064  ?   135.246   15.517  139.904   13.222  141.421   8.1801  144.015   6.8447 -2.593475 10.66603     ? 
1 1 1   10   12   34 o   92.770   6.1010   60.446   7.2923  ?    48.520   11.284   68.997   9.5557   84.465   9.9604  101.075   7.0485 -16.60944 12.20207     ? 
1 1 1   10   12   35 o  136.659   5.4100  126.955   9.8160  ?   130.482   13.096  122.432   14.829  138.934   7.0273  134.384   8.2272 4.549698 10.81993     ? 
1 1 1   10   12   36 f   37.154   8.1426   9.4940   4.4851  ?    8.6873   6.5515   10.206   6.1530   36.093   11.776   38.215   11.249 -2.122032 16.28519     ? 
1 1 1   10   12   37 o  105.913   5.1949   76.101   7.3793  ?    75.921   10.497   76.278   10.376  105.780   7.3984  106.046   7.2947 -0.2650528 10.38986     ? 
1 1 1   10   12   38 o   25.462   7.3030   1.5387   4.0315  ?   -1.5530   5.9865   4.1043   5.4535   22.770   10.042   28.155   10.606 -5.384336 14.60595     ? 
1 1 1   10   12   39 o   22.012   6.8022  -1.1081   3.7695  ?    0.0821   5.7954  -1.9809   4.9628   23.918   10.213   20.105   8.9878 3.812517 13.60447     ? 
1 1 1   10   12   40 o   91.858   5.6461   57.796   6.9440  ?    54.154   9.8570   61.384   9.7841   88.917   8.2648   94.799   7.6947 -5.881798 11.29230     ? 
1 1 1   10   12   41 o   34.804   8.6500   7.5377   4.9644  ?    8.6902   7.6206   6.6880   6.5433   36.631   12.703   32.977   11.744 3.653652 17.29996     ? 
1 1 1   10   12   42 f   39.314   8.2568   10.486   4.9094  ?    5.7183   6.6697   16.124   7.2528   31.660   11.768   46.968   11.585 -15.30781 16.51360     ? 
1 1 1   10   12   43 o   23.831   7.3801  -1.4255   4.6073  ?   -4.4871   6.7076   1.3092   6.3394   21.730   9.9988   25.932   10.858 -4.201645 14.76019     ? 
1 1 1   10   12   44 o   28.664   8.1904   3.1961   4.6603  ?    3.2628   8.0657   3.1626   5.7098   30.414   12.442   26.915   10.655 3.498743 16.38083     ? 
1 1 1   10   12   45 o   56.940   8.4328   25.023   6.2037  ?    19.272   9.7950   28.876   8.0165   49.903   14.042   63.977   9.3419 -14.07421 16.86557     ? 
1 1 1   10   12   46 o   30.994   8.1495   4.6674   4.7683  ?    9.6870   7.0777   0.4956   6.4523   36.873   12.250   25.115   10.751 11.75787 16.29894     ? 
1 1 1   10   12   47 o  118.187   6.1895   97.801   9.7046  ?    92.318   12.683  105.545   15.073  114.572   8.2532  121.802   9.2263 -7.229805 12.37895     ? 
1 1 1   10   12   48 o   19.198   6.5938 -11.8626   5.2163  ?   -7.8414   7.9588 -14.8907   6.9065   21.709   10.278   16.687   8.2630 5.022394 13.18769     ? 
1 1 1   10   12   49 o   61.584   8.7264   31.083   7.0388  ?    18.030   10.265   42.670   9.6708   46.562   14.698   76.606   9.4119 -30.04406 17.45289     ? 
1 1 1   10   12   50 o   20.994   6.8432  -6.4328   4.6588  ?    1.2904   6.9992 -12.5763   6.2426   25.927   11.151   16.061   7.9353 9.865999 13.68631     ? 
1 1 1   10   12   51 o   74.623   6.6259   41.631   6.6249  ?    44.213   9.4866   39.173   9.2556   77.035   9.1812   72.211   9.5560 4.823387 13.25187     ? 
1 1 1   10   12   52 o   36.965   10.764   10.499   8.9368  ?    4.2113   13.725   15.126   11.775   33.364   14.929   40.566   15.512 -7.202042 21.52884     ? 
1 1 1   10   13    0 o   24.247   9.0620   5.6644   3.9183  360.000   5.5275   5.2098   5.8426   5.9453   23.823   12.444   24.671   13.177 0.000000 0.000000  0.98 
1 1 1   10   13    1 o  650.975   6.7149  2852.91   56.823  126.000  2874.94   72.125  2816.86   92.262  654.407   8.2170  647.543   10.623 6.863403 13.42979  0.99 
1 1 1   10   13    2 o  775.713   7.2565  4041.76   75.500   83.300  4064.68  107.128  4019.14  106.421  777.897   10.267  773.528   10.257 4.368408 14.51297  0.99 
1 1 1   10   13    3 o  405.579   5.2280  1104.53   28.410   80.100  1040.29   40.021  1169.78   40.335  393.679   7.5792  417.479   7.2031 -23.80042 10.45608  0.93 
1 1 1   10   13    4 o  255.870   5.7512  442.753   18.659  127.300  449.665   23.008  429.475   31.890  258.852   6.6269  252.889   9.4016 5.963547 11.50242  0.39 
1 1 1   10   13    5 o  348.533   5.7427  815.449   26.845  118.500  821.000   38.197  810.031   37.737  349.704   8.1434  347.362   8.0995 2.342224 11.48548  0.97 
1 1 1   10   13    6 o  923.207   8.2183  5728.09  101.764   40.900  5783.59  144.486  5673.46  143.352  927.646   11.612  918.768   11.633 8.877625 16.43658  0.98 
1 1 1   10   13    7 o  846.072   7.9955  4828.48   87.847   88.500  4739.83  142.775  4882.48  111.438  839.571   12.679  852.574   9.7449 -13.00311 15.99094  0.98 
1 1 1   10   13    8 o  722.736   8.2102  3500.10   71.704  358.800  3536.89  135.090  3485.67   84.606  725.012   13.892  720.461   8.7552 4.551331 16.42045  0.98 
1 1 1   10   13    9 o  844.468   7.6990  4792.61   87.204   54.100  4748.73  123.018  4836.94  123.633  840.578   10.911  848.357   10.865 -7.779175 15.39808  0.98 
1 1 1   10   13   10 o  162.501   4.9612  176.249   10.711  334.100  170.309   14.103  184.347   16.466  159.292   6.6005  165.710   7.4085 -6.417511 9.922303  0.40 
1 1 1   10   13   11 o  558.583   6.0167  2095.44   45.078  339.200  2095.74   63.837  2095.14   63.665  558.623   8.5198  558.544   8.4980 0.7891846E-01 12.03338  0.96 
1 1 1   10   13   12 o  470.602   5.5440  1487.00   34.994  206.600  1499.31   49.614  1474.81   49.366  472.542   7.8277  468.662   7.8532 3.879547 11.08810  0.94 
1 1 1   10   13   13 o  338.675   5.3693  769.525   24.156  267.200  774.325   36.856  765.910   31.984  339.574   8.0918  337.776   7.0596 1.798218 10.73851  0.94 
1 1 1   10   13   14 o  369.150   5.1370  914.864   25.435  335.900  919.814   36.046  909.956   35.895  370.144   7.2604  368.155   7.2691 1.989441 10.27395  0.92 
1 1 1   10   13   15 o  213.070   4.6928  304.979   13.387  266.600  282.487   18.851  327.865   19.015  205.132   6.8515  221.009   6.4146 -15.87628 9.385596  0.50 
1 1 1   10   13   16 o  703.679   8.8389  3340.80   81.716  217.400  3294.32  128.824  3372.09  105.702  699.305   13.734  708.052   11.130 -8.747009 17.67787  0.98 
1 1 1   10   13   17 o  210.895   5.1111  299.001   14.277  155.500  296.698   21.957  300.687   18.791  210.168   7.7889  211.622   6.6202 -1.454453 10.22219  0.84 
1 1 1   10   13   18 o  608.413   6.8110  2484.38   55.002   40.000  2460.53   72.558  2516.60   84.333  605.087   8.9400  611.739   10.278 -6.652161 13.62202  0.98 
1 1 1   10   13   19 o  332.680   5.4287  740.164   23.982   27.600  721.297   31.573  765.896   36.873  327.723   7.1827  337.636   8.1420 -9.913055 10.85743  0.94 
1 1 1   10   13   20 o  620.826   6.8669  2585.09   56.621  239.900  2539.88   74.708  2646.11   86.792  614.588   9.0627  627.063   10.319 -12.47485 13.73375  0.98 
1 1 1   10   13   21 o  286.650   5.3295  552.895   20.261  327.700  546.817   30.977  557.440   26.786  285.229   8.0969  288.071   6.9323 -2.842072 10.65909  0.80 
1 1 1   10   13   22 o  401.148   5.2905  1081.34   28.466   11.600  1079.99   40.300  1082.69   40.215  400.896   7.4946  401.401   7.4693 -0.5043335 10.58109  0.97 
1 1 1   10   13   23 o  139.641   5.7045  131.037   10.677   64.500  124.174   14.900  138.279   15.306  135.881   8.1753  143.401   7.9578 -7.520340 11.40890  0.89 
1 1 1   10   13   24 o  574.813   6.6305  2225.02   50.645  123.700  2227.71   67.224  2221.49   77.017  575.369   8.7107  574.258   9.9990 1.111450 13.26103  0.97 
1 1 1   10   13   25 o  297.001   5.3131  592.754   21.000  ?   589.230   27.962  597.311   31.803  296.042   7.0420  297.962   7.9577 -1.920105 10.62611     ? 
1 1 1   10   13   26 o  436.420   5.9056  1282.12   34.233  ?   1278.51   45.331  1286.91   52.222  435.832   7.7544  437.009   8.9092 -1.176422 11.81121     ? 
1 1 1   10   13   27 o   98.183   5.6650   64.992   7.3868  ?    64.432   11.239   65.418   9.8012   97.781   8.5691   98.586   7.4121 -0.8053131 11.32998     ? 
1 1 1   10   13   28 o  162.914   5.1978  178.782   11.219  ?   178.168   17.252  179.231   14.767  162.621   7.9095  163.206   6.7459 -0.5857697 10.39553     ? 
1 1 1   10   13   29 o   51.544   8.3568   20.991   5.5991  ?    10.201   10.117   25.756   6.7226   41.296   14.614   61.793   8.1111 -20.49665 16.71366     ? 
1 1 1   10   13   30 o   55.910   7.2145   22.811   5.1020  ?    14.386   7.5426   29.918   6.9272   45.223   12.168   66.596   7.7551 -21.37252 14.42897     ? 
1 1 1   10   13   31 o  231.661   5.2511  363.638   16.132  ?   373.028   21.432  351.365   24.504  235.240   6.7926  228.081   8.0098 7.160034 10.50220     ? 
1 1 1   10   13   32 o  152.926   4.8812  157.943   9.9902  ?   145.397   14.088  170.632   14.169  146.777   7.1560  159.074   6.6406 -12.29752 9.762490     ? 
1 1 1   10   13   33 o  125.655   5.3901  107.559   8.9238  ?   102.067   13.788  111.518   11.706  122.769   8.3730  128.540   6.7899 -5.770576 10.78011     ? 
1 1 1   10   13   34 o  128.341   4.9821  111.771   8.5394  ?   101.484   12.205  121.637   11.952  122.477   7.4295  134.205   6.6397 -11.72813 9.964148     ? 
1 1 1   10   13   35 o   74.478   6.3048   37.903   6.2371  ?    39.044   8.3391   36.456   9.3964   75.837   8.1981   73.118   9.5810 2.718597 12.60968     ? 
1 1 1   10   13   36 o  108.667   5.2016   80.146   7.5766  ?    78.097   10.815   82.120   10.617  107.276   7.5163  110.059   7.1924 -2.783096 10.40313     ? 
1 1 1   10   13   37 o   88.993   19.930   64.528   27.145  ?    50.391   38.411   78.632   38.367   80.317   28.470   97.668   27.899 -17.35092 39.86081     ? 
1 1 1   10   13   38 o   51.226   7.2548   19.436   4.9359  ?    8.8205   7.0467   29.662   6.9160   36.470   12.225   65.982   7.8145 -29.51224 14.50955     ? 
1 1 1   10   13   39 o   67.474   6.2207   31.201   5.5650  ?    37.839   8.1003   25.267   7.6585   74.376   8.1197   60.572   9.4265 13.80463 12.44144     ? 
1 1 1   10   13   40 o   29.555   7.8870   4.4682   4.2981  ?    5.8972   6.1727   3.1233   5.9884   31.492   11.384   27.619   10.919 3.873545 15.77406     ? 
1 1 1   10   13   41 o   85.605   6.1186   49.933   6.9783  ?    42.720   9.3972   58.801   10.419   78.719   8.9001   92.492   8.3987 -13.77283 12.23723     ? 
1 1 1   10   13   42 o   49.121   8.8774   17.297   5.6732  ?    20.368   9.5963   15.647   7.0341   52.101   13.590   46.142   11.426 5.959114 17.75488     ? 
1 1 1   10   13   43 o   30.893   8.6148   3.8036   5.4957  ?   -0.6265   8.0664   7.6413   7.5078   27.047   11.799   34.740   12.555 -7.693310 17.22952     ? 
1 1 1   10   13   44 o   51.989   7.8567   19.972   5.3051  ?    21.299   7.7801   18.819   7.2528   53.605   11.182   50.373   11.039 3.231731 15.71340     ? 
1 1 1   10   13   45 o   34.509   7.9337   4.5855   4.8678  ?    16.901   8.0000  -2.6549   6.1341   47.251   12.449   21.767   9.8390 25.48400 15.86743     ? 
1 1 1   10   13   46 o  103.551   5.8499   75.387   8.0839  ?    67.074   11.440   83.679   11.425   97.570   8.7413  109.532   7.7766 -11.96127 11.69983     ? 
1 1 1   10   13   47 o  112.775   6.4331   90.064   9.7020  ?    84.379   13.117   96.932   14.416  108.953   8.9759  116.596   9.2180 -7.643219 12.86614     ? 
1 1 1   10   13   48 f  ?   ?  -17.0070   3.0737  ?  -21.2401   5.0803 -14.5627   3.8604  ?   ?   ?   ?       ?      ?     ? 
1 1 1   10   13   49 o   29.527   8.1509   3.5524   4.8691  ?    9.9037   7.6203  -0.8299   6.3298   36.021   12.690   23.033   10.233 12.98757 16.30184     ? 
1 1 1   10   13   50 o   25.718   7.8073   1.5844   4.8225  ?    1.6681   7.1275   1.5136   6.5492   26.186   11.257   25.249   10.821 0.9363632 15.61469     ? 
1 1 1   10   13   51 o   50.692   8.2025   20.999   5.7503  ?    13.325   8.1040   28.781   8.1606   39.743   13.104   61.641   9.8703 -21.89792 16.40507     ? 
1 1 1   10   13   52 o   20.565   6.7668  -6.9401   4.6489  ?    2.5424   7.2116 -13.6826   6.0811   26.137   11.280   14.992   7.4780 11.14514 13.53365     ? 
1 1 1   10   14    0 o  453.256   8.8139  1375.23   46.586  180.000  1367.50   53.894  1398.06   92.652  451.144   8.9143  455.368   15.208 0.000000 0.000000  1.00 
1 1 1   10   14    1 o  400.432   5.3753  1080.99   27.986  313.500  1095.43   35.585  1057.59   45.309  404.002   6.5670  396.862   8.5118 7.139679 10.75060  0.85 
1 1 1   10   14    2 o  269.526   5.8155  492.197   19.851  210.300  501.596   24.472  474.115   33.945  273.377   6.6741  265.676   9.5257 7.700775 11.63106  0.90 
1 1 1   10   14    3 o  580.899   7.5111  2280.95   55.278   97.000  2309.07   68.050  2226.40   94.780  586.388   8.6521  575.409   12.280 10.97845 15.02226  0.92 
1 1 1   10   14    4 o  492.931   6.9139  1633.01   43.211  248.600  1634.40   53.078  1630.28   74.406  493.380   8.0207  492.483   11.264 0.8971558 13.82788  0.97 
1 1 1   10   14    5 o  237.174   5.7580  382.846   17.287  182.800  393.896   21.357  361.851   29.438  242.255   6.5727  232.093   9.4562 10.16124 11.51608  0.63 
1 1 1   10   14    6 o  539.894   7.2170  1962.17   49.378   82.500  1969.48   60.669  1947.82   84.985  541.560   8.3521  538.228   11.772 3.331604 14.43394  0.96 
1 1 1   10   14    7 o  428.961   6.5700  1243.04   35.721   61.000  1257.71   43.987  1214.62   61.212  432.818   7.5770  425.105   10.735 7.712402 13.13992  0.92 
1 1 1   10   14    8 o  547.792   7.0161  2002.18   46.383  111.500  2048.65   87.845  1984.22   54.618  551.943   11.866  543.640   7.4903 8.303101 14.03220  0.96 
1 1 1   10   14    9 o  138.387   4.5970  128.534   8.5320   69.500  131.126   12.113  125.981   12.020  139.772   6.4610  137.001   6.5411 2.770813 9.194048  0.84 
1 1 1   10   14   10 o  236.611   5.6515  373.500   17.020  208.200  368.345   20.917  383.600   29.278  234.256   6.6571  238.966   9.1345 -4.709869 11.30294  0.25 
1 1 1   10   14   11 o  1017.47   8.8588  6964.23  120.895   51.800  7040.80  171.755  6889.05  170.198  1023.02   12.517  1011.93   12.539 11.09058 17.71763  0.99 
1 1 1   10   14   12 o  728.881   7.7812  3576.82   75.340   68.000  3608.80  100.097  3535.02  114.430  732.776   10.184  724.987   11.768 7.788574 15.56249  0.98 
1 1 1   10   14   13 o  733.071   8.0874  3614.33   79.520  295.400  3610.23  112.550  3618.43  112.367  732.653   11.453  733.490   11.421 -0.8372192 16.17475  0.97 
1 1 1   10   14   14 o  298.583   4.8604  598.532   19.464  218.700  609.439   27.649  587.817   27.405  301.281   6.8419  295.885   6.9053 5.395874 9.720879  0.93 
1 1 1   10   14   15 o  249.382   4.7379  417.591   15.847  133.400  414.438   22.445  420.724   22.379  248.442   6.7355  250.322   6.6651 -1.880157 9.475776  0.95 
1 1 1   10   14   16 o  100.994   5.0003   68.577   6.7616  325.700   63.923   9.5671   73.221   9.5576   97.562   7.3110  104.426   6.8236 -6.864174 10.00064  0.64 
1 1 1   10   14   17 o  269.037   5.2583  490.911   18.681  295.100  455.579   28.459  517.663   24.764  260.408   8.1479  277.666   6.6492 -17.25845 10.51668  0.75 
1 1 1   10   14   18 o  363.662   5.1139  888.397   24.943  328.500  877.327   35.274  899.468   35.276  361.393   7.2770  365.932   7.1870 -4.539154 10.22783  0.93 
1 1 1   10   14   19 o  136.596   5.3025  125.623   9.5921   45.000  126.995   12.640  123.759   14.730  137.499   6.8534  135.694   8.0929 1.805634 10.60497  0.86 
1 1 1   10   14   20 o  350.537   5.1097  825.549   24.023   20.000  818.244   34.001  832.831   33.948  348.985   7.2637  352.088   7.1884 -3.103363 10.21936  0.94 
1 1 1   10   14   21 o  215.925   5.4641  312.944   15.812  322.100  330.639   22.825  296.616   21.926  221.788   7.6726  210.061   7.7819 11.72769 10.92825  0.74 
1 1 1   10   14   22 o  132.972   4.8541  118.912   8.6506  310.400  114.000   12.278  123.753   12.190  130.237   7.0287  135.708   6.6968 -5.470566 9.708256  0.50 
1 1 1   10   14   23 o  207.419   5.8623  294.105   15.402  239.200  304.389   19.078  274.852   26.103  212.825   6.6831  202.013   9.6335 10.81204 11.72467  0.23 
1 1 1   10   14   24 o  383.945   5.6241  990.463   28.721  ?   980.407   38.138  1003.64   43.655  381.777   7.4478  386.113   8.4293 -4.335724 11.24822     ? 
1 1 1   10   14   25 o  207.240   5.1600  287.270   14.246  ?   275.184   18.913  303.121   21.660  202.261   6.9713  212.219   7.6095 -9.957870 10.32005     ? 
1 1 1   10   14   26 o  274.566   5.2368  507.013   19.097  ?   510.584   29.159  504.331   25.272  275.343   7.8954  273.790   6.8817 1.553467 10.47352     ? 
1 1 1   10   14   27 o  245.169   5.2355  406.087   16.990  ?   396.354   26.067  413.276   22.403  242.521   8.0133  247.818   6.7399 -5.296982 10.47091     ? 
1 1 1   10   14   28 o  116.652   5.5032   92.171   8.4794  ?    89.284   13.077   94.266   11.138  115.010   8.4772  118.295   7.0198 -3.285149 11.00643     ? 
1 1 1   10   14   29 o  141.736   4.8580  135.447   9.2287  ?   131.764   13.182  138.986   12.924  139.830   7.0286  143.641   6.7081 -3.811539 9.715986     ? 
1 1 1   10   14   30 o  236.734   5.2225  379.078   16.372  ?   372.185   25.119  384.169   21.587  234.739   7.9781  238.730   6.7416 -3.991730 10.44506     ? 
1 1 1   10   14   31 o  331.534   5.0694  741.874   22.542  ?   735.237   31.931  748.468   31.827  330.043   7.2130  333.025   7.1253 -2.982269 10.13890     ? 
1 1 1   10   14   32 o  136.025   5.3396  124.447   9.6708  ?   120.189   12.828  130.054   14.720  133.395   7.1694  138.654   7.9149 -5.259140 10.67920     ? 
1 1 1   10   14   33 f   48.271   8.0508   16.478   5.0337  ?    16.858   8.0796   16.237   6.4353   48.628   12.361   47.913   10.319 0.7151947 16.10158     ? 
1 1 1   10   14   34 o   32.542   7.8764   6.6988   4.1282  ?    6.5867   6.1261   6.7921   5.5874   32.655   11.386   32.428   10.886 0.2265739 15.75272     ? 
1 1 1   10   14   35 f   63.209   7.4614   28.891   5.9462  ?    34.042   7.9239   22.251   8.9962   70.732   8.3521   55.686   12.367 15.04657 14.92276     ? 
1 1 1   10   14   36 o   61.932   6.8305   27.131   5.4169  ?    21.631   7.8250   32.193   7.5062   55.113   10.971   68.751   8.1398 -13.63816 13.66092     ? 
1 1 1   10   14   37 o  110.043   5.2209   82.714   7.6557  ?    72.058   10.837   93.330   10.817  102.836   7.8565  117.251   6.8780 -14.41495 10.44180     ? 
1 1 1   10   14   38 o   94.564   5.4426   60.967   6.9009  ?    63.080   9.8987   58.969   9.6258   96.162   7.6745   92.966   7.7195 3.196060 10.88521     ? 
1 1 1   10   14   39 o   89.005   5.9064   54.225   7.0357  ?    53.914   9.6251   54.583   10.310   88.789   8.0821   89.221   8.6153 -0.4319153 11.81286     ? 
1 1 1   10   14   40 o   14.839   5.1026  -7.2736   2.9843  ?   -5.5584   4.9639  -8.2445   3.7347   17.233   8.1461   12.446   6.1471 4.786417 10.20519     ? 
1 1 1   10   14   41 o   86.497   6.5004   51.970   7.5385  ?    51.573   10.792   52.348   10.535   86.125   9.3421   86.868   9.0415 -0.7425156 13.00085     ? 
1 1 1   10   14   42 o   47.461   8.6264   15.667   5.3803  ?    21.375   9.0484   12.545   6.6919   53.545   12.777   41.378   11.594 12.16739 17.25277     ? 
1 1 1   10   14   43 o   50.442   8.2070   20.440   5.7700  ?    9.5752   9.1464   27.623   7.4364   38.043   13.841   62.841   8.8225 -24.79848 16.41390     ? 
1 1 1   10   14   44 o   62.407   7.9137   28.089   6.4298  ?    22.912   8.6351   34.531   9.6327   55.231   11.999   69.583   10.321 -14.35201 15.82737     ? 
1 1 1   10   14   45 o   46.099   8.7396   17.017   5.7991  ?    9.4506   9.3538   21.741   7.3909   37.836   13.962   54.362   10.517 -16.52549 17.47926     ? 
1 1 1   10   14   46 o   76.467   6.8284   41.694   6.9039  ?    51.600   10.137   33.124   9.4288   85.289   8.8610   67.645   10.392 17.64368 13.65683     ? 
1 1 1   10   14   47 o  107.393   12.194   95.927   16.544  ?   123.074   23.622   69.790   23.178  126.412   13.932   88.374   20.018 38.03797 24.38848     ? 
1 1 1   10   14   48 o   35.919   8.7504   7.9215   5.2111  ?    16.325   8.7416   3.2890   6.4904   44.545   13.479   27.293   11.162 17.25243 17.50072     ? 
1 1 1   10   14   49 o   57.588   8.2298   26.428   6.1659  ?    22.706   9.3122   29.333   8.2279   52.321   13.254   62.856   9.7592 -10.53539 16.45961     ? 
1 1 1   10   14   50 o   24.600   7.5390   1.0311   4.5810  ?    0.4485   6.8904   1.4927   6.1327   24.678   10.832   24.522   10.489 0.1558800 15.07804     ? 
1 1 1   10   14   51 o   23.565   6.9448  -3.8463   4.7363  ?  -18.5883   7.1078   7.9274   6.3520   15.389   7.7345   31.741   11.537 -16.35147 13.88951     ? 
1 1 1   10   15    0 o  500.274   9.2238  1678.22   53.801  360.000  1671.61   62.256  1697.72  106.928  498.782   9.3129  501.766   15.924 0.000000 0.000000  0.38 
1 1 1   10   15    1 o  644.782   7.8980  2780.76   64.475   28.000  2752.45   78.874  2837.80  111.936  640.112   9.1866  649.453   12.850 -9.340576 15.79591  0.98 
1 1 1   10   15    2 o  204.340   5.8408  276.203   15.783  170.500  257.106   20.396  304.706   24.918  195.683   7.7708  212.996   8.7221 -17.31268 11.68166  0.71 
1 1 1   10   15    3 o  205.152   5.7838  289.945   14.959  182.900  305.900   18.549  260.264   25.300  213.484   6.4778  196.821   9.5836 16.66273 11.56754  0.52 
1 1 1   10   15    4 o  383.063   6.3088  989.071   30.649   30.700  996.337   37.721  974.955   52.577  385.239   7.3000  380.888   10.291 4.351501 12.61752  0.84 
1 1 1   10   15    5 o  698.874   8.3141  3276.08   73.567   18.100  3259.15   90.107  3309.92  127.403  696.482   9.6455  701.266   13.545 -4.783813 16.62819  0.97 
1 1 1   10   15    6 f  445.471   6.6981  1345.87   37.796  186.500  1372.80   46.615  1294.19   64.572  452.172   7.6860  438.770   10.972 13.40198 13.39624  0.96 
1 1 1   10   15    7 o  468.414   6.7630  1471.23   40.171   90.400  1465.21   49.292  1483.15   69.318  467.127   7.8672  469.700   11.003 -2.573151 13.52601  0.97 
1 1 1   10   15    8 o  539.339   7.6251  1945.30   53.971   88.800  2003.74   86.281  1907.74   69.175  545.836   11.785  532.843   9.6789 12.99237 15.25016  0.98 
1 1 1   10   15    9 o  667.718   7.1405  2984.93   63.241  117.100  3071.90   97.564  2921.91   83.052  675.978   10.760  659.458   9.3894 16.51978 14.28106  0.97 
1 1 1   10   15   10 o  310.811   5.2691  645.365   21.760  325.400  625.827   28.673  671.901   33.415  305.314   7.0015  316.308   7.8760 -10.99414 10.53820  0.86 
1 1 1   10   15   11 o  263.253   4.7399  465.247   16.736  353.300  470.804   23.744  459.760   23.593  264.816   6.6848  261.690   6.7216 3.125702 9.479782  0.90 
1 1 1   10   15   12 o  385.513   5.1721  997.999   26.742  350.400  1015.88   37.989  980.431   37.651  388.938   7.2821  382.087   7.3466 6.851501 10.34414  0.95 
1 1 1   10   15   13 f  283.470   4.8238  539.549   18.341  280.800  543.534   26.009  535.608   25.867  284.511   6.8156  282.429   6.8283 2.082550 9.647692  0.89 
1 1 1   10   15   14 o  615.701   6.3309  2547.11   52.276  240.100  2604.13   74.468  2491.70   73.402  622.498   8.9188  608.903   8.9875 13.59546 12.66175  0.96 
1 1 1   10   15   15 o  347.966   5.0506  813.154   23.571  328.500  801.905   33.310  824.437   33.359  345.552   7.1869  350.379   7.0982 -4.826935 10.10127  0.86 
1 1 1   10   15   16 o  549.207   5.9797  2027.19   44.047   97.700  2058.03   62.581  1996.91   62.007  553.351   8.4317  545.064   8.4814 8.286865 11.95944  0.90 
1 1 1   10   15   17 o  142.026   5.3114  136.259   9.9307  197.000  131.630   15.474  139.500   12.949  139.937   8.2442  144.115   6.6989 -4.178848 10.62272  0.93 
1 1 1   10   15   18 o  574.322   6.6202  2218.26   50.436  313.900  2221.15   77.290  2216.10   66.561  574.524   10.030  574.120   8.6436 0.4041748 13.24044  0.98 
1 1 1   10   15   19 o  604.040   6.8251  2459.80   54.720  301.000  2487.66   72.573  2423.08   83.304  608.165   8.8967  599.914   10.353 8.251343 13.65027  0.97 
1 1 1   10   15   20 o  373.485   5.1733  937.583   25.915   77.900  947.930   36.774  927.375   36.526  375.534   7.3008  371.437   7.3314 4.097321 10.34654  0.94 
1 1 1   10   15   21 o  479.050   6.5171  1544.45   41.870   27.200  1576.91   59.795  1513.21   58.647  483.989   9.2109  474.111   9.2223 9.877899 13.03430  0.96 
1 1 1   10   15   22 o  332.811   5.3969  743.528   23.900  ?   733.888   31.760  756.115   36.291  330.384   7.1671  335.237   8.0708 -4.852692 10.79373     ? 
1 1 1   10   15   23 o  171.383   6.0664  205.272   12.864  ?   219.098   15.754  177.608   22.285  180.525   6.5064  162.242   10.241 18.28349 12.13280     ? 
1 1 1   10   15   24 o  157.051   5.5112  166.107   11.598  ?   156.934   16.331  175.443   16.475  152.661   7.9757  161.441   7.6081 -8.780914 11.02248     ? 
1 1 1   10   15   25 o   32.931   7.4332   5.5825   4.0495  ?    12.322   6.2924   0.8181   5.2906   41.934   11.037   23.927   9.9599 18.00690 14.86649     ? 
1 1 1   10   15   26 o  248.045   5.2284  415.682   17.163  ?   406.246   26.363  422.624   22.610  245.503   8.0058  250.588   6.7270 -5.084595 10.45687     ? 
1 1 1   10   15   27 o  176.175   5.4801  209.754   12.922  ?   199.427   18.572  219.445   17.991  171.924   8.0536  180.427   7.4341 -8.502487 10.96025     ? 
1 1 1   10   15   28 o  245.348   4.8290  405.535   15.890  ?   411.577   22.619  399.648   22.329  247.154   6.8230  243.543   6.8355 3.610229 9.658035     ? 
1 1 1   10   15   29 o  172.220   4.7857  199.965   11.053  ?   199.918   15.761  200.012   15.506  172.192   6.8241  172.247   6.7114 -0.5552673E-01 9.571432     ? 
1 1 1   10   15   30 o  115.526   5.4209   90.018   8.2691  ?    90.990   12.910   89.342   10.768  115.982   8.2990  115.070   6.9763 0.9112244 10.84174     ? 
1 1 1   10   15   31 o  144.592   4.8513  141.089   9.4065  ?   145.147   13.443  137.196   13.167  146.632   6.8350  142.552   6.8864 4.079910 9.702613     ? 
1 1 1   10   15   32 o  123.996   5.4194  103.648   8.9242  ?   101.135   11.757  107.064   13.708  122.302   7.1671  125.690   8.1310 -3.387543 10.83880     ? 
1 1 1   10   15   33 o   44.959   8.1840   14.100   4.9516  ?    17.157   7.5663   11.810   6.5487   49.023   11.674   40.895   11.473 8.128700 16.36793     ? 
1 1 1   10   15   34 o  111.548   5.1313   84.362   7.6753  ?    84.580   10.990   84.155   10.724  111.675   7.3367  111.421   7.1758 0.2534790 10.26254     ? 
1 1 1   10   15   35 o   68.716   6.9537   32.139   6.0492  ?    22.390   8.0036   45.127   9.2383   56.081   11.033   81.351   8.4665 -25.27037 13.90733     ? 
1 1 1   10   15   36 o   51.569   7.5893   19.002   5.0736  ?    18.990   7.3581   19.012   7.0052   51.494   10.988   51.643   10.471 -0.1487923 15.17851     ? 
1 1 1   10   15   37 o  102.039   5.3440   70.997   7.3111  ?    69.352   10.401   72.603   10.279  100.841   7.6895  103.237   7.4234 -2.395332 10.68808     ? 
1 1 1   10   15   38 o   63.320   6.9179   28.095   5.6491  ?    22.295   7.8214   34.421   8.1680   55.794   10.842   70.846   8.5956 -15.05133 13.83590     ? 
1 1 1   10   15   39 o   92.986   5.6357   59.812   6.9422  ?    50.485   9.9912   68.518   9.6532   85.725   8.6893  100.247   7.1792 -14.52246 11.27141     ? 
1 1 1   10   15   40 o   32.648   8.2601   5.8085   4.9974  ?    0.0727   7.3453   10.752   6.8188   26.535   11.418   38.762   11.939 -12.22666 16.52012     ? 
1 1 1   10   15   41 o   48.636   7.7034   17.803   5.0673  ?    11.132   7.5950   23.156   6.8029   39.492   12.662   57.780   8.7779 -18.28756 15.40680     ? 
1 1 1   10   15   42 o   64.216   8.7211   29.608   6.6762  ?    32.217   12.562   28.581   7.8816   64.573   14.818   63.860   9.2015 0.7121544 17.44223     ? 
1 1 1   10   15   43 o  118.557   5.4147   97.392   8.5994  ?   104.494   12.436   90.884   11.904  122.746   7.5537  114.369   7.7600 8.376740 10.82941     ? 
1 1 1   10   15   44 o   40.832   9.1338   11.942   5.7291  ?    8.2006   7.7948   16.337   8.4490   35.336   12.790   46.328   13.043 -10.99213 18.26768     ? 
1 1 1   10   15   45 o   83.945   6.7682   49.203   7.4462  ?    56.045   12.149   45.086   9.4238   88.107   10.280   79.783   8.8062 8.323807 13.53639     ? 
1 1 1   10   15   46 o   28.451   8.0755  -4.1288   5.6867  ?    11.464   8.7673 -15.4533   7.4716   39.361   13.627   17.542   8.6695 21.81940 16.15099     ? 
1 1 1   10   15   47 o   36.296   9.2386   9.4741   5.5576  ?    10.705   9.3607   8.8039   6.9066   37.974   13.974   34.618   12.089 3.356487 18.47714     ? 
1 1 1   10   15   48 o   47.287   8.9373   19.389   6.0825  ?    11.547   9.9446   24.076   7.6882   38.627   14.367   55.948   10.634 -17.32067 17.87458     ? 
1 1 1   10   15   49 o   49.881   8.6262   21.273   5.9305  ?    14.223   8.7770   27.194   8.0446   40.793   13.644   58.969   10.559 -18.17645 17.25245     ? 
1 1 1   10   15   50 o   56.122   8.3676   25.994   6.0959  ?    24.472   8.8059   27.394   8.4471   53.952   12.425   58.293   11.211 -4.340160 16.73512     ? 
1 1 1   10   16    0 o  455.819   8.8844  1395.57   47.271  180.000  1405.52   93.646  1392.16   54.759  456.476   15.334  455.161   8.9774 -0.000000 0.000000  1.00 
1 1 1   10   16    1 o  366.384   6.5893  908.695   31.736  156.200  938.723   41.367  865.742   49.476  373.867   8.2492  358.901   10.278 14.96588 13.17869  0.87 
1 1 1   10   16    2 o  160.029   5.7395  175.962   11.629  257.800  185.011   14.464  159.423   19.555  166.020   6.4953  154.037   9.4647 11.98340 11.47909  0.93 
1 1 1   10   16    3 o  517.055   7.1149  1811.71   46.619  354.100  1843.58   57.486  1750.48   79.676  523.938   8.1801  510.172   11.644 13.76581 14.22973  0.90 
1 1 1   10   16    4 o  302.831   5.9659  619.161   22.952  185.900  626.097   28.327  605.902   39.162  305.388   6.9154  300.274   9.7235 5.114777 11.93183  0.93 
1 1 1   10   16    5 o  1001.25   10.732  6766.90  136.036  176.500  6787.03  166.971  6727.16  234.611  1004.30   12.395  998.201   17.523 6.103943 21.46368  0.99 
1 1 1   10   16    6 o  571.356   7.4697  2205.95   54.095  117.800  2229.38   66.598  2160.52   92.742  576.077   8.6190  566.634   12.202 9.442566 14.93943  0.96 
1 1 1   10   16    7 o  124.899   5.7263  103.011   9.2509   75.400   98.421   11.519  111.347   15.525  121.070   7.0937  128.728   8.9912 -7.658333 11.45263  0.37 
1 1 1   10   16    8 o  140.557   6.2992  133.996   11.484  147.000  127.744   18.571  137.866   14.614  137.840   10.045  143.274   7.6044 -5.434006 12.59848  0.83 
1 1 1   10   16    9 o  100.176   5.8590   67.423   7.8642   85.400   71.604   11.207   63.366   11.038  103.241   8.0931   97.112   8.4742 6.128342 11.71797  0.84 
1 1 1   10   16   10 o  551.435   6.4453  2043.09   47.184   89.500  2039.00   62.397  2048.57   72.108  550.875   8.4447  551.995   9.7392 -1.120544 12.89053  0.94 
1 1 1   10   16   11 o  587.242   6.1618  2317.30   48.534  278.700  2308.49   68.628  2326.11   68.647  586.124   8.7294  588.361   8.6987 -2.237488 12.32353  0.96 
1 1 1   10   16   12 o  175.917   4.6370  207.824   10.931  305.600  196.348   15.382  219.535   15.538  171.005   6.7060  180.830   6.4061 -9.824509 9.274086  0.18 
1 1 1   10   16   13 f  447.600   5.4520  1345.94   32.732   6.7000  1340.47   46.301  1351.41   46.278  446.689   7.7279  448.511   7.6927 -1.822144 10.90402  0.98 
1 1 1   10   16   14 o  606.253   6.7765  2475.99   54.581   8.0000  2499.97   72.566  2444.75   82.827  609.768   8.8724  602.739   10.245 7.028320 13.55293  0.96 
1 1 1   10   16   15 o  507.127   5.7513  1728.60   39.121  353.700  1736.06   55.433  1721.21   55.217  508.216   8.1320  506.038   8.1351 2.177368 11.50262  0.97 
1 1 1   10   16   16 o  463.571   5.5484  1444.12   34.498  341.100  1464.09   48.987  1424.47   48.589  466.753   7.8247  460.389   7.8685 6.363678 11.09682  0.97 
1 1 1   10   16   17 o  331.983   6.1832  741.160   27.270  342.900  741.662   41.539  740.780   36.151  332.017   9.3276  331.948   8.1193 0.6896973E-01 12.36641  0.93 
1 1 1   10   16   18 o  251.094   5.5672  425.488   18.650  220.300  375.369   26.395  475.449   26.354  236.235   8.3303  265.952   7.3878 -29.71684 11.13433  0.60 
1 1 1   10   16   19 o  154.612   4.7496  160.717   9.8416   68.600  168.493   13.932  152.971   13.905  158.354   6.5592  150.870   6.8712 7.484406 9.499276  0.93 
1 1 1   10   16   20 o  234.671   5.8514  371.363   17.428  ?   373.118   21.455  367.957   29.883  235.613   6.7890  233.730   9.5322 1.883820 11.70272     ? 
1 1 1   10   16   21 f  238.489   5.5165  382.547   17.641  ?   390.299   25.329  375.242   24.585  240.830   7.8412  236.147   7.7617 4.682999 11.03306     ? 
1 1 1   10   16   22 o  369.630   6.4021  927.182   29.891  ?   939.896   36.709  902.162   51.496  373.740   7.3227  365.520   10.504 8.220490 12.80427     ? 
1 1 1   10   16   23 o  203.704   6.1559  282.590   16.374  ?   293.355   21.116  266.358   25.931  208.748   7.5418  198.660   9.7315 10.08827 12.31184     ? 
1 1 1   10   16   24 o  441.601   6.2930  1315.24   37.271  ?   1341.35   53.028  1289.75   52.395  445.942   8.8655  437.260   8.9335 8.681061 12.58591     ? 
1 1 1   10   16   25 o  443.146   6.7255  1327.42   37.708  ?   1326.66   65.183  1327.80   46.229  442.481   10.983  443.810   7.7659 -1.329529 13.45103     ? 
1 1 1   10   16   26 o  187.490   5.2050  236.923   12.925  ?   237.301   19.922  236.649   16.985  187.543   7.9197  187.438   6.7561 0.1055908 10.40995     ? 
1 1 1   10   16   27 f   21.119   6.4818  -0.6893   3.3737  ?   -1.1577   5.2114  -0.3513   4.4264   21.612   9.4545   20.627   8.8695 0.9848309 12.96363     ? 
1 1 1   10   16   28 f  174.777   5.4176  206.333   12.697  ?   204.669   18.117  207.939   17.800  174.069   7.7597  175.486   7.5624 -1.416779 10.83521     ? 
1 1 1   10   16   29 o  405.812   5.3479  1112.42   29.108  ?   1124.17   41.359  1100.89   40.974  407.936   7.5589  403.687   7.5673 4.249146 10.69584     ? 
1 1 1   10   16   30 o   39.190   8.4927   9.9407   4.7159  ?    13.074   8.0344   8.2938   5.8248   43.312   12.881   35.069   11.072 8.242420 16.98549     ? 
1 1 1   10   16   31 f  173.376   4.8188  203.139   11.204  ?   201.144   15.955  205.079   15.736  172.521   6.8950  174.231   6.7335 -1.710175 9.637507     ? 
1 1 1   10   16   32 o   33.750   8.1228   6.8227   4.5001  ?    4.0459   6.0913   10.160   6.6773   29.120   11.152   38.381   11.813 -9.260614 16.24559     ? 
1 1 1   10   16   33 o   75.874   6.2180   38.067   6.2200  ?    45.924   9.9849   33.084   7.9513   82.041   9.0737   69.706   8.5043 12.33493 12.43608     ? 
1 1 1   10   16   34 o  106.636   6.3353   77.153   8.9884  ?    81.994   13.764   73.554   11.869  109.436   9.3767  103.836   8.5218 5.600845 12.67058     ? 
1 1 1   10   16   35 o  251.195   5.3344  431.046   17.775  ?   441.329   23.628  417.639   26.979  254.954   6.9095  247.436   8.1292 7.517914 10.66885     ? 
1 1 1   10   16   36 o  203.569   4.8999  281.818   13.376  ?   276.579   18.998  286.969   18.835  201.654   7.0240  205.484   6.8339 -3.829300 9.799870     ? 
1 1 1   10   16   37 o   94.152   5.6985   60.391   7.1706  ?    53.659   9.8371   68.023   10.474   88.524   8.2848   99.781   7.8264 -11.25703 11.39695     ? 
1 1 1   10   16   38 o   47.133   7.7162   15.991   4.7773  ?    17.163   6.9841   14.961   6.5491   48.760   10.947   45.506   10.877 3.253338 15.43234     ? 
1 1 1   10   16   39 o   86.026   6.0878   49.728   6.9189  ?    59.694   11.007   43.217   8.8964   92.891   8.8339   79.160   8.3789 13.73146 12.17556     ? 
1 1 1   10   16   40 o   90.169   7.1718   56.228   8.4608  ?    60.568   13.746   53.580   10.735   92.555   11.073   87.783   9.1176 4.772789 14.34352     ? 
1 1 1   10   16   41 o  105.120   5.9539   76.317   8.2578  ?    79.687   13.005   74.040   10.689  106.746   9.0828  103.493   7.7005 3.252968 11.90775     ? 
1 1 1   10   16   42 o   67.308   8.3690   28.547   6.8400  ?    47.596   13.272   21.658   7.9816   80.699   12.262   53.918   11.393 26.78152 16.73794     ? 
1 1 1   10   16   43 o  112.083   5.4665   86.986   8.2037  ?    90.139   12.035   84.249   11.213  113.904   7.8771  110.261   7.5816 3.642998 10.93291     ? 
1 1 1   10   16   44 o   24.517   7.6593  -3.3791   5.2727  ?    3.2718   7.5676  -9.6539   7.3505   29.295   12.026   19.738   9.4891 9.557581 15.31854     ? 
1 1 1   10   16   45 o   14.404   5.0753 -12.5760   3.7873  ?  -27.9600   7.6608  -7.5998   4.3570   14.517   7.3782   14.290   6.9712 0.2270823 10.15067     ? 
1 1 1   10   16   46 o   21.936   7.0627  -4.5080   4.8455  ?  -10.7830   7.1611   0.7911   6.5807   18.710   9.0843   25.161   10.817 -6.450722 14.12536     ? 
1 1 1   10   16   47 o   98.914   6.0889   70.749   8.0574  ?    71.954   11.860   69.717   10.980   99.454   8.8909   98.373   8.3217 1.080864 12.17783     ? 
1 1 1   10   16   48 o   65.004   7.5436   32.811   6.3065  ?    40.058   9.0405   25.942   8.8017   73.453   9.1761   56.555   11.976 16.89808 15.08721     ? 
1 1 1   10   16   49 o   44.535   8.7803   16.548   5.5465  ?    20.760   8.0237   12.693   7.6757   50.124   12.077   38.947   12.748 11.17661 17.56065     ? 
1 1 1   10   16   50 o   41.494   9.7180   16.300   6.3386  ?    14.867   9.3722   17.508   8.6050   39.591   14.060   43.397   13.419 -3.806679 19.43593     ? 
1 1 1   10   17    0 o  381.728   8.2297  965.420   36.870   0.0000  1015.58   73.161  948.343   42.687  387.878   14.105  375.578   8.4834 -0.000000 0.000000  0.91 
1 1 1   10   17    1 o  214.107   5.3779  307.895   15.444  317.600  309.781   21.898  306.028   21.785  214.760   7.6020  213.454   7.6090 1.305359 10.75584  0.70 
1 1 1   10   17    2 o  262.595   6.1582  464.678   21.354  285.800  471.047   27.957  455.760   33.085  264.809   7.8711  260.382   9.4731 4.427002 12.31638  0.95 
1 1 1   10   17    3 o  450.739   6.7015  1372.79   38.292  270.400  1387.67   47.151  1343.99   65.623  454.520   7.7342  446.957   10.946 7.562531 13.40301  0.16 
1 1 1   10   17    4 o  508.235   7.1442  1766.79   45.953  140.900  1832.09   56.898  1644.30   77.927  522.214   8.1231  494.255   11.755 27.95804 14.28839  0.98 
1 1 1   10   17    5 o  159.706   5.7231  170.895   11.701  351.100  169.836   14.501  172.870   19.809  159.039   6.7979  160.372   9.2090 -1.332886 11.44626  0.92 
1 1 1   10   17    6 o  199.815   5.7608  271.009   14.625   85.100  277.207   18.109  259.384   24.801  203.192   6.6444  196.438   9.4128 6.753769 11.52164  0.72 
1 1 1   10   17    7 o  885.876   9.8694  5324.81  110.845  131.700  5400.00  136.645  5180.13  189.550  895.828   11.372  875.923   16.134 19.90491 19.73888  0.97 
1 1 1   10   17    8 f  511.808   7.5202  1770.88   50.478  292.300  1718.22   79.643  1806.23   65.261  505.249   11.752  518.367   9.3862 -13.11780 15.04041  0.97 
1 1 1   10   17    9 o  679.487   7.7576  3106.73   70.701  311.500  3080.91   99.867  3132.66  100.105  676.650   11.004  682.323   10.938 -5.672668 15.51517  0.96 
1 1 1   10   17   10 o  169.882   6.3301  194.740   13.991  138.200  197.048   17.804  191.014   22.626  171.254   7.7507  168.509   10.010 2.745361 12.66026  0.86 
1 1 1   10   17   11 o  598.341   6.7230  2411.82   53.448   96.600  2435.71   71.080  2380.73   81.076  601.883   8.8046  594.799   10.162 7.083801 13.44602  0.97 
1 1 1   10   17   12 o  129.869   4.7493  113.309   8.2706  133.900  110.392   11.709  116.214   11.684  128.198   6.8094  131.540   6.6222 -3.342545 9.498509  0.80 
1 1 1   10   17   13 o  455.983   5.5284  1397.22   33.811   65.200  1410.00   47.992  1384.62   47.642  458.054   7.8114  453.912   7.8252 4.142120 11.05676  0.96 
1 1 1   10   17   14 o  269.739   5.4933  490.394   19.679   48.300  478.587   29.812  499.512   26.197  266.811   8.3305  272.668   7.1630 -5.856934 10.98662  0.91 
1 1 1   10   17   15 o  215.152   4.7054  310.994   13.579  148.800  309.554   19.219  312.429   19.188  214.653   6.6752  215.650   6.6336 -0.9969025 9.410839  0.81 
1 1 1   10   17   16 f  199.498   4.7054  267.434   12.590   11.000  271.231   17.824  263.654   17.786  200.914   6.6141  198.083   6.6945 2.830917 9.410723  0.62 
1 1 1   10   17   17 o  435.506   5.8177  1273.12   33.685  323.100  1255.83   44.629  1296.01   51.350  432.159   7.6993  438.853   8.7236 -6.694153 11.63532  0.96 
1 1 1   10   17   18 o  170.483   5.4183  196.003   12.354  ?   185.701   17.845  205.487   17.121  166.146   8.0076  174.819   7.3015 -8.672623 10.83669     ? 
1 1 1   10   17   19 o  405.930   5.6927  1108.72   30.723  ?   1106.54   40.819  1111.56   46.664  405.566   7.5038  406.295   8.5627 -0.7290649 11.38540     ? 
1 1 1   10   17   20 o  177.837   5.5595  213.096   13.249  ?   221.574   18.624  204.409   18.851  181.439   7.6527  174.235   8.0664 7.204590 11.11890     ? 
1 1 1   10   17   21 o  412.542   6.9546  1161.86   37.625  ?   1080.31   58.611  1219.03   49.070  399.778   10.930  425.305   8.6018 -25.52670 13.90912     ? 
1 1 1   10   17   22 o  632.901   10.570  2724.72   77.851  ?   2720.36   90.032  2737.62  154.993  634.371   10.581  631.432   18.300 2.939087 21.13920     ? 
1 1 1   10   17   23 o  399.437   5.2980  1074.90   28.382  ?   1060.19   40.162  1089.56   40.115  396.694   7.5481  402.179   7.4364 -5.484497 10.59595     ? 
1 1 1   10   17   24 f  120.136   5.9150   97.640   9.0479  ?    96.725   15.406   98.122   11.179  119.581   9.6053  120.691   6.9055 -1.109306 11.82998     ? 
1 1 1   10   17   25 o  353.825   5.9108  845.043   28.045  ?   864.106   40.198  826.964   39.146  357.705   8.3783  349.944   8.3399 7.760925 11.82164     ? 
1 1 1   10   17   26 f  387.312   5.2739  1012.28   27.397  ?   1015.19   38.886  1009.42   38.607  387.859   7.4747  386.766   7.4421 1.093384 10.54776     ? 
1 1 1   10   17   27 o  354.269   5.1421  847.102   24.433  ?   858.773   34.740  835.679   34.370  356.687   7.2614  351.851   7.2827 4.835419 10.28424     ? 
1 1 1   10   17   28 o  216.761   4.7929  317.076   13.932  ?   310.403   19.722  323.723   19.684  214.469   6.8560  219.053   6.6996 -4.583817 9.585858     ? 
1 1 1   10   17   29 o   98.141   5.6196   65.741   7.3356  ?    71.730   10.079   58.997   10.696  103.005   7.2954   93.277   8.5496 9.727844 11.23913     ? 
1 1 1   10   17   30 o  176.508   4.8095  210.501   11.385  ?   215.491   16.239  205.677   15.965  178.569   6.7801  174.447   6.8231 4.122055 9.618920     ? 
1 1 1   10   17   31 o  185.921   5.2155  233.621   12.834  ?   238.182   19.913  230.380   16.785  187.320   7.9255  184.523   6.7819 2.796860 10.43109     ? 
1 1 1   10   17   32 o   36.773   8.5933   8.2724   5.2688  ?    13.551   7.4611   3.0217   7.4414   43.624   12.248   29.922   12.056 13.70201 17.18664     ? 
1 1 1   10   17   33 o  198.390   5.9685  266.844   14.864  ?   273.389   26.225  263.746   18.041  199.584   9.7963  197.197   6.8209 2.387695 11.93702     ? 
1 1 1   10   17   34 o   55.533   7.6060   22.514   5.3932  ?    17.814   8.3881   25.826   7.0417   49.591   12.589   61.475   8.5399 -11.88420 15.21191     ? 
1 1 1   10   17   35 o   82.139   6.5830   46.506   7.2124  ?    40.703   10.137   52.456   10.264   76.818   9.8382   87.460   8.7496 -10.64197 13.16607     ? 
1 1 1   10   17   36 o  107.921   5.5578   79.848   8.0116  ?    83.582   11.016   75.655   11.673  110.717   7.4179  105.125   8.2785 5.592216 11.11564     ? 
1 1 1   10   17   37 o  124.396   5.1678  105.709   8.6108  ?   101.483   12.325  109.740   12.036  121.896   7.5381  126.896   7.0712 -4.999954 10.33559     ? 
1 1 1   10   17   38 f  116.036   5.6630   93.852   8.6395  ?    85.471   13.237  100.072   11.403  111.125   8.8809  120.947   7.0292 -9.821236 11.32606     ? 
1 1 1   10   17   39 o  110.135   6.0332   83.905   8.9081  ?    87.574   12.780   80.438   12.423  112.500   8.4695  107.771   8.5944 4.729660 12.06632     ? 
1 1 1   10   17   40 o   93.345   5.5739   60.339   6.9713  ?    59.477   10.047   61.139   9.6809   92.626   8.0870   94.064   7.6730 -1.438835 11.14783     ? 
1 1 1   10   17   41 o   56.177   8.0924   23.341   5.7520  ?    24.024   9.3210   22.921   7.3097   56.283   12.654   56.071   10.090 0.2124825 16.18486     ? 
1 1 1   10   17   42 o   17.553   5.9379  -6.6478   3.7791  ?   -6.7018   6.2240  -6.6162   4.7562   19.189   9.0860   15.917   7.6472 3.271988 11.87579     ? 
1 1 1   10   17   43 o   41.876   8.9492   13.789   5.5078  ?    9.6662   9.4656   15.899   6.7724   37.838   14.028   45.915   11.116 -8.077412 17.89837     ? 
1 1 1   10   17   44 f   24.820   7.7652  -3.5598   5.5800  ?  -12.1678   8.3403   3.4155   7.5078   20.359   9.8661   29.280   11.994 -8.920479 15.53030     ? 
1 1 1   10   17   45 o   19.383   6.5197  -8.1912   4.6286  ?   -3.4802   6.9317 -11.9819   6.2180   22.378   10.248   16.388   8.0629 5.989651 13.03948     ? 
1 1 1   10   17   46 o   55.174   9.6445   26.075   6.9878  ?    28.217   8.6693   22.103   11.806   60.343   11.121   50.005   15.760 10.33832 19.28892     ? 
1 1 1   10   17   47 o   30.590   8.3941   5.9514   4.9623  ?    4.3299   6.9376   7.6500   7.1008   28.599   11.600   32.581   12.136 -3.981358 16.78812     ? 
1 1 1   10   17   48 f   33.394   8.6936   8.3819   5.1272  ?    9.3164   7.4098   7.5234   7.1019   34.575   12.477   32.212   12.110 2.363140 17.38720     ? 
1 1 1   10   17   49 o   25.957   7.3513  -3.8940   4.9135  ?    11.909   7.4960 -15.7993   6.5062   36.810   12.608   15.104   7.5639 21.70580 14.70267     ? 
1 1 1   10   18    0 o  282.360   7.8066  544.388   25.800   0.0000  524.843   50.132  551.430   30.091  278.420   13.497  286.301   7.8492 -0.000000 0.000000  0.54 
1 1 1   10   18    1 o  391.444   8.6983  1050.83   39.276  203.000  994.910   78.197  1069.70   45.421  383.915   15.186  398.973   8.4878 -15.05774 17.39661  0.98 
1 1 1   10   18    2 o  171.621   5.7116  200.042   12.478  113.200  204.942   15.488  190.980   21.062  174.701   6.6097  168.541   9.3167 6.160309 11.42320  0.88 
1 1 1   10   18    3 o  174.649   5.5924  201.773   12.561   28.000  194.259   15.545  215.906   21.321  170.078   6.8144  179.219   8.8693 -9.141541 11.18478  0.73 
1 1 1   10   18    4 o  547.280   7.6928  2020.45   55.381  198.700  2039.57   71.819  1992.40   86.983  550.679   9.7233  543.881   11.924 6.798584 15.38555  0.98 
1 1 1   10   18    5 o  418.201   6.5623  1185.20   34.794   18.300  1204.59   42.913  1147.97   59.445  423.427   7.5558  412.974   10.732 10.45294 13.12470  0.90 
1 1 1   10   18    6 o  607.573   7.6726  2470.90   59.059  347.300  2442.11   72.275  2528.77  102.454  602.651   8.9413  612.494   12.471 -9.842468 15.34514  0.96 
1 1 1   10   18    7 o  591.679   8.0025  2356.58   62.264  245.300  2350.86   80.447  2365.13   98.331  591.034   10.148  592.325   12.377 -1.290955 16.00509  0.97 
1 1 1   10   18    8 o  266.777   6.2673  482.262   22.019  227.200  499.727   28.841  457.857   34.093  272.686   7.8853  260.868   9.7435 11.81787 12.53452  0.93 
1 1 1   10   18    9 o  412.274   6.1372  1142.71   33.936  109.000  1157.44   48.192  1128.22   47.796  414.913   8.6596  409.636   8.6991 5.276459 12.27445  0.93 
1 1 1   10   18   10 o  216.950   6.7064  316.358   19.505  239.500  308.529   27.059  324.825   28.141  214.163   9.4199  219.736   9.5481 -5.573837 13.41276  0.93 
1 1 1   10   18   11 o  372.446   5.1242  932.097   25.596  238.400  918.508   36.185  945.707   36.212  369.724   7.2968  375.168   7.1963 -5.443970 10.24837  0.95 
1 1 1   10   18   12 o  164.088   5.4984  182.207   11.926   87.000  188.729   15.752  173.449   18.254  167.588   7.0077  160.588   8.4748 7.000549 10.99678  0.85 
1 1 1   10   18   13 o  140.886   4.7325  133.377   8.9420  346.200  135.939   12.668  130.833   12.624  142.237   6.6399  139.536   6.7452 2.700836 9.464987  0.58 
1 1 1   10   18   14 o  372.335   5.1413  931.807   25.672  127.800  956.833   36.511  907.339   36.103  377.285   7.2148  367.384   7.3264 9.900635 10.28255  0.92 
1 1 1   10   18   15 o  361.077   5.4904  878.340   26.354  221.800  888.808   35.126  864.858   39.863  363.612   7.2022  358.541   8.2890 5.071045 10.98087  0.92 
1 1 1   10   18   16 o  313.461   5.2990  660.387   22.093  ?   657.347   29.374  664.346   33.524  312.687   7.0037  314.234   7.9540 -1.547089 10.59801     ? 
1 1 1   10   18   17 o  241.973   5.0806  393.484   16.361  ?   391.034   21.787  396.654   24.776  241.153   6.7356  242.793   7.6080 -1.639389 10.16118     ? 
1 1 1   10   18   18 o  101.799   5.5403   70.188   7.4283  ?    67.431   11.538   72.140   9.7080  100.041   8.5984  103.557   6.9892 -3.515190 11.08067     ? 
1 1 1   10   18   19 o  290.488   5.6613  568.255   22.055  ?   572.304   31.492  564.357   30.899  291.496   8.0545  289.480   7.9579 2.016052 11.32267     ? 
1 1 1   10   18   20 o  488.760   8.0830  1617.23   52.980  ?   1651.22   74.839  1583.07   75.011  493.963   11.296  483.558   11.565 10.40582 16.16606     ? 
1 1 1   10   18   21 o  210.207   5.0613  295.939   14.169  ?   310.467   21.556  284.886   18.802  214.685   7.4860  205.729   6.8137 8.956909 10.12255     ? 
1 1 1   10   18   22 o   95.217   5.5448   60.801   7.0209  ?    58.656   9.2696   63.686   10.753   93.287   7.4082   97.146   8.2521 -3.858940 11.08962     ? 
1 1 1   10   18   23 o  203.537   5.1133  277.238   13.824  ?   293.216   21.311  265.630   18.165  208.507   7.6201  198.568   6.8203 9.939346 10.22656     ? 
1 1 1   10   18   24 o  212.837   5.4582  305.615   15.577  ?   310.272   22.368  301.230   21.705  214.401   7.7783  211.274   7.6593 3.126617 10.91635     ? 
1 1 1   10   18   25 o  159.707   5.2141  173.621   10.984  ?   163.500   16.873  181.064   14.469  155.528   8.0883  163.885   6.5824 -8.356857 10.42826     ? 
1 1 1   10   18   26 o  113.260   5.6821   86.550   8.6194  ?    90.084   12.612   83.452   11.807  115.413   8.1475  111.108   7.9225 4.304474 11.36430     ? 
1 1 1   10   18   27 f  167.881   5.2032  191.439   11.537  ?   184.690   17.775  196.351   15.165  165.189   8.0223  170.572   6.6285 -5.382294 10.40647     ? 
1 1 1   10   18   28 o  218.052   5.2140  322.302   15.039  ?   317.399   23.178  325.868   19.766  216.456   7.9832  219.648   6.7090 -3.192368 10.42793     ? 
1 1 1   10   18   29 o  175.737   5.1819  209.878   12.056  ?   203.859   18.453  214.362   15.926  173.388   7.9345  178.086   6.6672 -4.698166 10.36381     ? 
1 1 1   10   18   30 o  206.900   5.1261  289.226   14.149  ?   281.666   18.943  298.765   21.279  203.947   6.9248  209.853   7.5599 -5.905487 10.25211     ? 
1 1 1   10   18   31 o   51.087   7.6625   19.391   5.0157  ?    14.207   8.1912   22.501   6.3441   44.680   12.930   57.494   8.2267 -12.81428 15.32504     ? 
1 1 1   10   18   32 o  125.349   5.5727  108.820   9.1346  ?    97.675   14.165  116.753   11.952  119.514   8.8365  131.184   6.7924 -11.66994 11.14541     ? 
1 1 1   10   18   33 o   63.238   7.9925   28.551   6.5198  ?    21.645   9.2159   35.469   9.2248   54.613   12.804   71.863   9.5703 -17.25037 15.98501     ? 
1 1 1   10   18   34 f   25.017   7.2357   1.7087   3.8647  ?    1.0850   5.5218   2.3075   5.4110   24.398   10.167   25.636   10.298 -1.238077 14.47137     ? 
1 1 1   10   18   35 o  103.607   5.5138   73.028   7.6444  ?    69.521   10.386   77.175   11.293  100.931   7.6718  106.282   7.9216 -5.350578 11.02757     ? 
1 1 1   10   18   36 o   68.903   6.3091   33.396   5.6816  ?    25.764   8.2170   40.388   7.8646   60.953   10.051   76.853   7.6293 -15.90040 12.61827     ? 
1 1 1   10   18   37 o   30.477   8.2075   4.9370   4.5867  ?    4.8153   7.2527   5.0181   5.9211   31.185   12.108   29.768   11.083 1.416937 16.41494     ? 
1 1 1   10   18   38 o   72.648   6.8470   36.895   6.6661  ?    35.815   9.5224   37.934   9.3351   71.530   9.9250   73.765   9.4351 -2.234810 13.69404     ? 
1 1 1   10   18   39 o  168.860   5.4049  198.780   12.085  ?   210.539   16.183  183.954   18.171  175.023   6.8935  162.698   8.3266 12.32466 10.80980     ? 
1 1 1   10   18   40 o   89.687   6.6121   57.303   7.8622  ?    49.414   11.369   64.535   10.885   83.303   10.175   96.072   8.4467 -12.76909 13.22423     ? 
1 1 1   10   18   41 o   39.425   8.9059   10.666   5.1916  ?    14.747   8.6265   8.3491   6.5007   44.186   13.394   34.663   11.742 9.523361 17.81189     ? 
1 1 1   10   18   42 o   91.266   5.8562   58.269   7.1487  ?    61.876   10.605   55.265   9.6779   93.767   8.4323   88.765   8.1286 5.002754 11.71231     ? 
1 1 1   10   18   43 o   33.708   8.7518   6.5868   4.9366  ?    11.008   8.7360   4.5125   5.9835   38.817   13.593   28.598   11.027 10.21885 17.50359     ? 
1 1 1   10   18   44 o   41.736   8.9659   11.731   6.2788  ?    23.242   9.2931   2.0622   8.5167   54.314   12.940   29.157   12.414 25.15699 17.93186     ? 
1 1 1   10   18   45 o   74.264   8.0470   43.318   7.5439  ?    48.164   9.9761   36.845   11.529   81.153   9.1650   67.375   13.230 13.77860 16.09405     ? 
1 1 1   10   18   46 o   51.447   9.8305   18.914   6.9066  ?    10.935   8.2872   37.058   12.497   37.146   13.218   65.749   14.555 -28.60221 19.66105     ? 
1 1 1   10   18   47 o   30.928   8.4606   6.3460   5.0080  ?    7.8723   7.2818   4.9762   6.8985   32.752   12.272   29.104   11.650 3.648211 16.92120     ? 
1 1 1   10   18   48 o   41.632   9.2221   15.437   5.7057  ?    17.278   8.5490   13.958   7.6618   43.564   13.360   39.699   12.716 3.864651 18.44415     ? 
1 1 1   10   19    0 o  159.075   7.7255  166.098   15.992  360.000  136.792   20.448  212.255   25.662  141.427   10.929  176.723   10.922 0.000000 0.000000  0.11 
1 1 1   10   19    1 o  308.851   5.6728  640.957   23.476  245.300  681.596   33.526  601.863   32.883  318.468   7.8487  299.234   8.1929 19.23404 11.34569  0.93 
1 1 1   10   19    2 o  235.539   5.5041  373.056   17.373  359.300  354.898   24.575  391.198   24.564  229.794   7.9732  241.284   7.5899 -11.49022 11.00811  0.88 
1 1 1   10   19    3 o  476.013   6.8021  1515.51   41.088   43.800  1497.30   50.363  1551.76   71.055  471.998   7.9550  480.029   11.036 -8.031219 13.60412  0.96 
1 1 1   10   19    4 o  316.083   6.0481  675.351   24.270   18.900  683.165   29.938  660.370   41.453  318.896   6.9992  313.270   9.8654 5.626038 12.09611  0.93 
1 1 1   10   19    5 o  270.348   5.8309  487.377   20.125  209.700  478.673   24.794  504.186   34.454  266.934   6.9249  273.763   9.3831 -6.828094 11.66179  0.95 
1 1 1   10   19    6 o  330.992   6.2160  749.545   26.039   86.000  777.460   32.244  697.209   44.150  340.170   7.0668  321.815   10.228 18.35519 12.43197  0.70 
1 1 1   10   19    7 o  325.180   7.0382  711.641   30.692  347.600  724.534   43.929  699.346   42.899  328.053   9.9836  322.307   9.9233 5.745270 14.07633  0.92 
1 1 1   10   19    8 o  125.393   6.3494  106.196   10.591   33.800  109.189   14.218  102.464   15.876  127.415   8.3192  123.371   9.5943 4.043953 12.69880  0.63 
1 1 1   10   19    9 o  104.442   6.9931   73.993   9.4633  126.800   75.592   12.000   71.364   15.390  106.004   8.4400  102.879   11.153 3.125114 13.98620  0.43 
1 1 1   10   19   10 o   49.661   7.9711   16.258   5.5471  281.400   26.940   8.3655   7.8764   7.4106   63.244   9.8616   36.079   12.526 27.16465 15.94228  0.85 
1 1 1   10   19   11 o  176.047   5.0851  208.183   11.846  347.800  209.244   18.339  207.423   15.517  176.398   7.7508  175.695   6.5845 0.7033691 10.17011  0.73 
1 1 1   10   19   12 o  180.891   4.9708  220.484   11.962  ?   224.323   16.006  215.626   18.003  182.707   6.5313  179.074   7.4953 3.633453 9.941700     ? 
1 1 1   10   19   13 o  318.340   4.9354  681.319   21.073  ?   685.625   29.851  677.041   29.754  319.344   6.9691  317.336   6.9904 2.007813 9.870877     ? 
1 1 1   10   19   14 o  214.726   4.9898  309.063   14.275  ?   301.605   19.012  318.699   21.612  211.797   6.6926  217.655   7.4028 -5.857620 9.979587     ? 
1 1 1   10   19   15 o  191.965   5.0112  248.945   12.780  ?   256.222   17.086  239.705   19.255  195.207   6.5256  188.722   7.6068 6.484665 10.02232     ? 
1 1 1   10   19   16 o  133.352   4.7836  119.630   8.5537  ?   123.146   12.114  116.134   12.079  135.312   6.6747  131.393   6.8540 3.918961 9.567104     ? 
1 1 1   10   19   17 o  189.707   5.0936  241.928   12.864  ?   239.906   17.144  244.533   19.461  188.841   6.7686  190.574   7.6134 -1.733414 10.18713     ? 
1 1 1   10   19   18 f  347.184   6.5077  813.789   29.720  ?   811.252   46.806  815.504   38.471  346.520   10.070  347.849   8.2455 -1.328583 13.01545     ? 
1 1 1   10   19   19 o  283.151   8.0147  548.745   26.264  ?   532.394   52.305  554.257   30.371  279.548   13.950  286.754   7.8963 -7.205475 16.02936     ? 
1 1 1   10   19   20 o  181.894   6.6776  223.870   16.280  ?   216.323   23.168  231.231   22.881  178.829   9.6589  184.958   9.2231 -6.129013 13.35511     ? 
1 1 1   10   19   21 o  345.062   5.8955  803.940   27.286  ?   803.023   38.511  804.863   38.666  344.868   8.3254  345.256   8.3496 -0.3881226 11.79104     ? 
1 1 1   10   19   22 o  124.475   5.7024  104.828   9.5013  ?   110.485   13.292   98.918   13.587  127.948   7.7453  121.001   8.3713 6.946594 11.40471     ? 
1 1 1   10   19   23 f  210.710   4.7504  299.351   13.425  ?   299.284   19.038  299.418   18.936  210.683   6.7369  210.736   6.6992 -0.5335999E-01 9.500748     ? 
1 1 1   10   19   24 o  282.137   4.8868  537.046   18.492  ?   534.845   26.218  539.226   26.087  281.554   6.9423  282.720   6.8794 -1.166046 9.773521     ? 
1 1 1   10   19   25 o  149.327   5.0614  149.216   10.090  ?   135.317   13.519  166.696   15.162  141.554   7.1203  157.100   7.1952 -15.54611 10.12273     ? 
1 1 1   10   19   26 o  219.532   5.1193  325.056   14.945  ?   331.574   22.767  320.121   19.811  221.354   7.6682  217.710   6.7844 3.644363 10.23863     ? 
1 1 1   10   19   27 o  149.309   5.1442  151.084   10.250  ?   153.507   13.885  148.182   15.196  150.698   6.8693  147.921   7.6592 2.777359 10.28842     ? 
1 1 1   10   19   28 o  110.836   5.0730   83.072   7.5358  ?    87.365   10.895   79.135   10.435  113.581   7.1514  108.092   7.1971 5.488937 10.14597     ? 
1 1 1   10   19   29 f   45.212   7.8098   14.720   4.6621  ?    13.598   7.2177   15.523   6.1070   43.667   11.968   46.758   10.038 -3.091015 15.61968     ? 
1 1 1   10   19   30 o  212.775   4.8360  306.981   13.800  ?   303.392   19.588  310.518   19.445  211.518   6.9042  214.032   6.7735 -2.513687 9.672051     ? 
1 1 1   10   19   31 o  138.602   5.7599  130.948   10.703  ?   136.464   15.351  125.730   14.931  141.456   8.0906  135.748   8.2006 5.708054 11.51983     ? 
1 1 1   10   19   32 o   68.380   7.0278   32.121   6.4011  ?    37.531   9.3089   27.269   8.8162   73.925   9.3882   62.836   10.460 11.08961 14.05556     ? 
1 1 1   10   19   33 o   87.421   7.0144   52.743   7.5953  ?    52.600   9.1417   53.062   13.648   87.736   7.7683   87.106   11.682 0.6300049 14.02872     ? 
1 1 1   10   19   34 o  135.744   7.3556  125.812   11.276  ?   124.317   12.839  130.857   23.580  135.143   7.0829  136.345   12.894 -1.202789 14.71127     ? 
1 1 1   10   19   35 o   31.618   7.9075   6.1273   4.1867  ?    7.5115   6.2406   4.9944   5.6456   33.744   11.504   29.492   10.852 4.251444 15.81504     ? 
1 1 1   10   19   36 o  146.727   5.3420  147.526   10.434  ?   151.088   15.827  144.788   13.877  148.092   7.9679  145.361   7.1175 2.730515 10.68392     ? 
1 1 1   10   19   37 o  134.447   5.8140  124.937   10.479  ?   120.275   14.811  129.609   14.828  131.861   8.3741  137.032   8.0674 -5.171249 11.62792     ? 
1 1 1   10   19   38 o   84.292   6.1973   49.149   6.9581  ?    41.875   9.3899   58.007   10.362   77.329   9.0531   91.256   8.4657 -13.92677 12.39463     ? 
1 1 1   10   19   39 o   63.648   6.7924   28.688   5.7864  ?    28.322   8.4241   29.016   7.9619   63.143   9.9466   64.153   9.2527 -1.010330 13.58483     ? 
1 1 1   10   19   40 o  118.491   6.2083   98.397   9.8636  ?    97.052   14.067   99.698   13.834  117.614   8.9173  119.368   8.6404 -1.753639 12.41665     ? 
1 1 1   10   19   41 o   39.357   8.7567   10.899   5.4067  ?    5.9577   7.3031   16.891   8.0430   31.907   12.213   46.808   12.553 -14.90070 17.51340     ? 
1 1 1   10   19   42 o   41.795   13.138   0.1639   15.131  ?  -12.7382   20.339   16.154   22.643   34.809   16.465   48.780   20.477 -13.97038 26.27576     ? 
1 1 1   10   19   43 o   22.552   7.2436  -2.3495   4.5889  ?   -4.6459   7.9590  -1.2060   5.6164   23.422   10.818   21.681   9.6355 1.741255 14.48715     ? 
1 1 1   10   19   44 o   56.807   8.7883   26.949   6.5485  ?    19.857   10.387   31.628   8.4361   48.116   14.722   65.498   9.6027 -17.38186 17.57651     ? 
1 1 1   10   19   45 o   25.051   8.0310  -1.4925   5.5267  ?   -1.0489   6.7272  -2.4137   9.6938   23.388   10.459   26.714   12.190 -3.326323 16.06195     ? 
1 1 1   10   19   46 o   45.736   8.4159   17.463   5.4929  ?    10.866   7.8696   23.730   7.6705   36.647   12.897   54.825   10.815 -18.17758 16.83184     ? 
1 1 1   10   19   47 o   27.934   8.1696   4.2221   5.0491  ?    2.2288   7.4121   5.9478   6.8968   26.337   11.401   29.530   11.704 -3.192625 16.33920     ? 
1 1 1   10   20    0 o  494.349   8.0498  1644.11   53.277  180.000  1717.52   76.919  1576.41   73.865  504.962   11.370  483.737   11.399 0.000000 0.000000  1.00 
1 1 1   10   20    1 o  597.362   7.2155  2403.96   57.808  167.300  2356.25   81.407  2452.49   82.103  591.367   10.263  603.356   10.145 -11.98889 14.43105  0.97 
1 1 1   10   20    2 f  603.067   7.2488  2450.32   58.634  344.100  2467.21   83.197  2433.65   82.649  605.132   10.250  601.002   10.253 4.130188 14.49769  0.98 
1 1 1   10   20    3 o  233.449   5.7226  363.144   17.094  355.900  355.456   21.100  377.828   29.160  229.983   6.8401  236.914   9.1764 -6.931351 11.44529  0.28 
1 1 1   10   20    4 o  409.074   6.4801  1128.78   33.634  182.500  1133.66   41.388  1119.27   57.718  410.630   7.5145  407.518   10.559 3.112335 12.96020  0.93 
1 1 1   10   20    5 o  302.559   6.0105  618.052   23.095  129.600  622.650   28.468  609.199   39.499  304.371   6.9732  300.748   9.7917 3.622772 12.02098  0.83 
1 1 1   10   20    6 o  350.031   6.1798  823.986   27.498  172.800  822.798   33.856  826.289   47.139  349.853   7.2147  350.208   10.035 -0.3550415 12.35964  0.72 
1 1 1   10   20    7 o  307.878   6.3785  640.464   25.907  ?   651.662   33.878  624.693   40.203  311.242   8.1152  304.514   9.8430 6.728119 12.75703     ? 
1 1 1   10   20    8 o  288.132   5.9229  556.074   21.736  ?   550.445   26.760  566.988   37.266  286.151   6.9721  290.114   9.5767 -3.963501 11.84582     ? 
1 1 1   10   20    9 o  353.095   7.2349  840.109   34.229  ?   787.620   47.777  895.462   49.062  341.735   10.423  364.455   10.036 -22.71964 14.46980     ? 
1 1 1   10   20   10 o  282.770   7.8434  538.435   26.004  ?   543.091   51.327  536.828   30.161  283.119   13.516  282.421   7.9621 0.6975403 15.68689     ? 
1 1 1   10   20   11 o  235.679   6.5616  374.435   20.738  ?   374.819   29.057  374.037   29.608  235.814   9.1866  235.544   9.3715 0.2700806 13.12320     ? 
1 1 1   10   20   12 o  485.216   6.5069  1586.91   42.343  ?   1621.32   60.410  1553.67   59.366  490.391   9.1842  480.041   9.2201 10.35010 13.01387     ? 
1 1 1   10   20   13 o  379.223   5.9547  968.873   30.287  ?   974.717   43.109  963.178   42.561  380.346   8.4502  378.100   8.3922 2.245941 11.90944     ? 
1 1 1   10   20   14 o  251.132   4.7771  424.263   16.082  ?   443.840   22.883  405.156   22.606  256.870   6.6416  245.395   6.8681 11.47473 9.554177     ? 
1 1 1   10   20   15 o  198.731   5.0632  267.639   13.337  ?   279.164   17.789  252.843   20.156  203.714   6.5103  193.748   7.7561 9.965271 10.12630     ? 
1 1 1   10   20   16 o  438.463   6.2733  1297.08   36.889  ?   1267.22   51.874  1327.62   52.469  433.344   8.9246  443.582   8.8187 -10.23819 12.54668     ? 
1 1 1   10   20   17 o  262.204   5.5339  463.429   19.442  ?   434.892   27.218  493.158   27.781  253.936   7.9911  270.474   7.6576 -16.53802 11.06784     ? 
1 1 1   10   20   18 o  224.287   4.7463  338.830   14.278  ?   336.096   20.242  341.537   20.142  223.380   6.7559  225.193   6.6685 -1.813416 9.492665     ? 
1 1 1   10   20   19 o  110.825   6.4524   81.269   9.2679  ?    89.863   15.538   76.523   11.547  115.177   10.058  106.473   8.0853 8.703644 12.90490     ? 
1 1 1   10   20   20 o  200.808   5.7687  270.016   14.622  ?   279.378   25.611  265.489   17.810  203.132   9.4000  198.484   6.6897 4.647949 11.53741     ? 
1 1 1   10   20   21 o  371.013   6.6875  930.520   32.658  ?   920.090   42.198  946.099   51.571  368.794   8.5306  373.232   10.302 -4.437897 13.37505     ? 
1 1 1   10   20   22 f  131.505   5.2650  116.589   9.1683  ?   115.570   12.019  118.006   14.178  130.889   6.8463  132.120   8.0007 -1.231506 10.53008     ? 
1 1 1   10   20   23 o  108.984   4.9959   80.298   7.2888  ?    74.559   10.307   86.040   10.309  105.057   7.3146  112.911   6.8067 -7.853638 9.991759     ? 
1 1 1   10   20   24 o  246.739   5.1910  411.245   17.024  ?   408.772   22.579  414.503   25.917  246.012   6.8425  247.467   7.8080 -1.454788 10.38194     ? 
1 1 1   10   20   25 f  235.419   5.5136  375.315   17.408  ?   366.851   24.438  384.033   24.803  232.715   7.8291  238.122   7.7657 -5.406296 11.02726     ? 
1 1 1   10   20   26 o   51.200   7.5913   18.588   5.0070  ?    18.604   6.6332   18.568   7.6337   51.360   9.9886   51.041   11.434 0.3188171 15.18269     ? 
1 1 1   10   20   27 o  118.189   5.4447   95.268   8.5372  ?    98.113   11.371   91.592   12.924  120.338   7.0451  116.041   8.3035 4.296738 10.88949     ? 
1 1 1   10   20   28 o  291.669   5.3479  579.363   20.746  ?   590.690   27.767  565.050   31.213  295.162   7.0136  288.176   8.0753 6.986298 10.69580     ? 
1 1 1   10   20   29 o  185.349   4.8482  233.202   12.048  ?   227.443   17.117  238.857   16.962  183.043   6.9719  187.655   6.7388 -4.611465 9.696347     ? 
1 1 1   10   20   30 o   93.928   5.2829   60.016   6.6546  ?    60.817   9.5171   59.250   9.3084   94.534   7.5057   93.321   7.4366 1.213448 10.56590     ? 
1 1 1   10   20   31 o  140.892   5.4132  136.752   10.029  ?   128.048   15.517  142.997   13.143  136.738   8.4602  145.046   6.7554 -8.307587 10.82638     ? 
1 1 1   10   20   32 o  103.695   5.6310   73.377   7.7479  ?    74.448   11.890   72.586   10.215  104.212   8.5061  103.177   7.3809 1.034210 11.26197     ? 
1 1 1   10   20   33 o  152.676   6.0477  161.667   11.689  ?   165.591   14.444  154.222   19.897  155.982   6.9040  149.370   9.9314 6.612228 12.09535     ? 
1 1 1   10   20   34 o  174.182   5.4047  210.101   12.423  ?   221.999   16.472  194.407   18.918  180.351   6.8095  168.013   8.3948 12.33746 10.80934     ? 
1 1 1   10   20   35 o   35.465   8.0567   5.8385   5.2278  ?   -3.0918   7.0539   16.721   7.7868   23.404   10.568   47.526   12.164 -24.12137 16.11333     ? 
1 1 1   10   20   36 f  100.155   6.4068   70.296   8.5432  ?    76.462   11.786   63.472   12.401  105.086   8.3621   95.225   9.7090 9.860939 12.81367     ? 
1 1 1   10   20   37 f   64.377   7.2856   29.581   6.0534  ?    23.261   8.2104   37.108   8.9604   56.074   11.307   72.681   9.1914 -16.60707 14.57130     ? 
1 1 1   10   20   38 o   86.724   5.8001   52.502   6.7412  ?    50.561   9.5877   54.401   9.4801   85.053   8.4042   88.394   7.9959 -3.340744 11.60022     ? 
1 1 1   10   20   39 o   26.077   7.7159   1.6481   4.4565  ?    0.9543   7.1235   2.0942   5.7125   26.647   11.349   25.507   10.457 1.140360 15.43187     ? 
1 1 1   10   20   40 o   25.748   7.0609   1.2903   4.1315  ?   -6.6047   6.2674   7.3573   5.4942   19.217   9.1046   32.280   10.795 -13.06300 14.12185     ? 
1 1 1   10   20   41 o   23.008   7.1179  -4.0850   4.5414  ?    4.1853   6.8640 -10.5240   6.0566   29.280   11.654   16.735   8.1761 12.54495 14.23589     ? 
1 1 1   10   20   42 o   29.463   7.9657   4.6456   4.6268  ?    0.6160   6.8560   8.0153   6.2697   25.480   10.997   33.447   11.527 -7.966484 15.93138     ? 
1 1 1   10   20   43 o   50.346   8.7710   21.457   6.1438  ?    14.228   9.9699   25.882   7.8010   41.575   14.524   59.117   9.8381 -17.54192 17.54208     ? 
1 1 1   10   20   44 o  103.624   6.4965   81.330   8.6824  ?    68.167   13.445   90.745   11.371   94.677   10.588  112.571   7.5311 -17.89423 12.99303     ? 
1 1 1   10   20   45 o   41.572   10.637   13.175   7.3460  ?    8.4726   8.9497   22.884   12.861   34.268   13.410   48.877   16.515 -14.60847 21.27390     ? 
1 1 1   10   20   46 o   54.035   8.5389   24.886   6.0319  ?    23.518   8.7527   26.124   8.3241   51.961   12.672   56.108   11.449 -4.146893 17.07775     ? 
1 1 1   10   21    0 o   36.817   10.980   12.906   4.8716  ?    13.548   5.1904   8.1615   14.118   41.227   10.864   32.407   19.083 -0.000000 0.000000     ? 
1 1 1   10   21    1 o   64.848   6.3944   28.552   5.5182  ?    25.569   8.0203   31.234   7.6041   61.583   9.7096   68.112   8.3234 -6.528336 12.78886     ? 
1 1 1   10   21    2 o  291.220   5.6468  570.695   22.044  ?   597.910   31.437  544.367   30.921  298.065   7.8632  284.375   8.1065 13.69016 11.29363     ? 
1 1 1   10   21    3 o  203.566   5.9715  276.608   16.108  ?   264.229   21.004  294.285   25.100  198.136   7.9035  208.995   8.9539 -10.85951 11.94309     ? 
1 1 1   10   21    4 o  103.526   6.2631   72.632   8.6117  ?    75.681   11.551   68.816   12.922  106.025   8.1221  101.028   9.5360 4.997002 12.52611     ? 
1 1 1   10   21    5 o  123.479   6.2832  103.294   10.276  ?   106.579   13.630   98.968   15.643  125.816   8.0769  121.142   9.6270 4.675003 12.56638     ? 
1 1 1   10   21    6 o  231.263   5.6906  354.498   16.877  ?   341.704   20.820  379.011   28.820  225.396   6.8868  237.129   9.0612 -11.73344 11.38129     ? 
1 1 1   10   21    7 o  168.651   6.1471  192.028   13.765  ?   194.333   18.280  189.008   20.920  169.882   8.0224  167.421   9.3161 2.461166 12.29424     ? 
1 1 1   10   21    8 o  133.633   6.0832  118.826   10.813  ?   109.251   14.219  131.958   16.652  127.349   8.3241  139.916   8.8729 -12.56745 12.16636     ? 
1 1 1   10   21    9 o  263.690   8.2291  459.672   27.504  ?   438.764   33.432  503.453   48.378  254.973   9.7756  272.408   13.240 -17.43430 16.45821     ? 
1 1 1   10   21   10 o  539.264   8.4052  1969.12   60.796  ?   1978.87   86.187  1959.47   85.771  540.592   11.886  537.936   11.887 2.656616 16.81050     ? 
1 1 1   10   21   11 o   75.631   6.9966   41.665   6.4418  ?    51.964   8.5449   28.106   9.8045   87.860   7.2509   63.401   11.968 24.45886 13.99322     ? 
1 1 1   10   21   12 o  291.832   5.2264  571.930   20.275  ?   562.024   26.826  585.125   30.962  288.967   6.9212  294.697   7.8330 -5.730164 10.45275     ? 
1 1 1   10   21   13 o  333.576   6.3626  750.344   27.952  ?   746.888   36.213  755.438   43.966  332.831   8.1117  334.322   9.8046 -1.490540 12.72514     ? 
1 1 1   10   21   14 f  181.005   5.3301  220.810   12.923  ?   205.618   18.101  236.606   18.456  174.632   7.7276  187.378   7.3434 -12.74600 10.66030     ? 
1 1 1   10   21   15 o  135.822   5.4350  125.166   9.8047  ?   145.463   13.886  104.989   13.846  146.929   7.0462  124.715   8.2770 22.21456 10.87006     ? 
1 1 1   10   21   16 o  295.033   4.9046  586.527   19.409  ?   587.203   27.470  585.853   27.427  295.203   6.9377  294.864   6.9347 0.3390198 9.809236     ? 
1 1 1   10   21   17 o  169.615   6.4259  194.736   14.608  ?   187.074   20.736  202.287   20.583  166.266   9.2980  172.964   8.8723 -6.697845 12.85185     ? 
1 1 1   10   21   18 o  256.250   5.5233  443.501   18.983  ?   440.109   26.941  446.846   26.751  255.263   7.8686  257.236   7.7533 -1.972885 11.04665     ? 
1 1 1   10   21   19 o  137.305   9.0187  139.158   13.087  ?   112.099   27.999  146.722   14.803  127.204   16.410  147.406   7.4872 -20.20116 18.03746     ? 
1 1 1   10   21   20 o  290.229   5.2881  568.220   20.401  ?   563.599   27.048  574.318   31.070  288.995   6.9778  291.463   7.9477 -2.467468 10.57613     ? 
1 1 1   10   21   21 o  252.813   6.0451  434.541   19.178  ?   437.399   23.369  428.646   33.563  254.550   6.8445  251.076   9.9662 3.473984 12.09016     ? 
1 1 1   10   21   22 o   41.514   7.0648   12.216   3.9151  ?    14.518   5.5471   9.9297   5.5265   45.404   9.4173   37.625   10.534 7.779221 14.12951     ? 
1 1 1   10   21   23 o   88.516   5.2540   53.022   6.2377  ?    53.586   8.8439   52.464   8.7992   88.986   7.4096   88.046   7.4509 0.9405594 10.50805     ? 
1 1 1   10   21   24 o   91.159   5.2032   56.336   6.3527  ?    59.815   8.9835   52.857   8.9846   94.004   7.1248   88.314   7.5848 5.690361 10.40638     ? 
1 1 1   10   21   25 o  174.743   5.1272  207.598   11.901  ?   202.304   18.000  211.710   15.863  172.619   7.7744  176.867   6.6866 -4.248764 10.25435     ? 
1 1 1   10   21   26 f  161.217   4.8691  176.137   10.528  ?   174.634   14.955  177.615   14.824  160.520   6.9458  161.914   6.8257 -1.393600 9.738273     ? 
1 1 1   10   21   27 o  150.248   5.1957  153.816   10.403  ?   157.450   14.041  149.394   15.490  152.344   6.8714  148.152   7.7953 4.191605 10.39147     ? 
1 1 1   10   21   28 o  393.894   5.3437  1055.73   28.229  ?   1079.80   40.220  1032.35   39.629  398.341   7.5277  389.447   7.5866 8.894958 10.68745     ? 
1 1 1   10   21   29 o  174.413   5.3338  208.904   12.273  ?   217.702   16.181  196.984   18.834  179.046   6.7378  169.779   8.2704 9.267044 10.66755     ? 
1 1 1   10   21   30 o  100.931   6.1155   70.171   8.2381  ?    73.070   11.262   66.834   12.082  103.317   8.1267   98.545   9.1409 4.772163 12.23102     ? 
1 1 1   10   21   31 o   50.345   7.9954   18.640   5.2910  ?    14.729   8.4311   21.182   6.7957   45.174   13.131   55.515   9.1263 -10.34149 15.99076     ? 
1 1 1   10   21   32 o   39.226   8.6193   10.812   4.9543  ?    11.246   7.7606   10.513   6.4366   40.018   12.796   38.434   11.552 1.584660 17.23863     ? 
1 1 1   10   21   33 o   49.971   9.4043   16.217   5.8321  ?    13.159   6.7637   25.081   11.516   42.418   11.568   57.524   14.830 -15.10641 18.80865     ? 
1 1 1   10   21   34 o   64.228   7.7960   29.034   6.5309  ?    26.131   8.5502   33.101   10.119   60.018   11.027   68.439   11.023 -8.421013 15.59204     ? 
1 1 1   10   21   35 o  118.068   5.2362   96.571   8.2419  ?    86.945   11.861  105.557   11.461  112.137   7.8861  123.999   6.8907 -11.86224 10.47247     ? 
1 1 1   10   21   36 o  120.241   5.7171  101.306   9.1078  ?   105.478   12.145   95.945   13.768  123.481   7.3327  117.001   8.7732 6.480591 11.43410     ? 
1 1 1   10   21   37 o   44.783   8.2222   15.203   5.0704  ?    11.564   7.3929   18.435   6.9673   39.620   12.469   49.945   10.721 -10.32515 16.44445     ? 
1 1 1   10   21   38 o   97.857   6.1163   68.351   7.8150  ?    60.964   12.101   73.637   10.236   92.664   9.7365  103.051   7.4052 -10.38750 12.23259     ? 
1 1 1   10   21   39 o   55.370   8.3946   23.025   5.9162  ?    24.847   9.5822   21.902   7.5208   56.592   12.909   54.148   10.734 2.444031 16.78914     ? 
1 1 1   10   21   40 o   54.774   11.173   26.747   9.6231  ?    10.638   16.557   34.965   11.825   42.730   17.689   66.818   13.656 -24.08767 22.34698     ? 
1 1 1   10   21   41 o   45.591   8.4644   16.103   5.3290  ?    20.764   7.8254   12.073   7.2770   51.771   11.561   39.411   12.366 12.36010 16.92877     ? 
1 1 1   10   21   42 o   39.066   8.6064   12.092   4.9743  ?    12.616   7.4356   11.667   6.6923   39.699   12.507   38.432   11.826 1.266819 17.21288     ? 
1 1 1   10   21   43 o   41.657   10.180   14.156   6.5166  ?    17.181   11.873   12.852   7.7959   43.839   15.797   39.475   12.844 4.363949 20.35969     ? 
1 1 1   10   21   44 o   33.142   8.3410   7.5672   4.9456  ?    12.904   7.2657   2.9597   6.7510   39.475   12.352   26.809   11.213 12.66519 16.68204     ? 
1 1 1   10   21   45 o   71.741   9.4227   44.347   8.1543  ?    43.426   9.8364   46.372   14.580   74.646   9.8244   68.836   16.082 5.810120 18.84537     ? 
1 1 1   10   22    0 o  569.778   8.6216  2190.66   65.807  ?   2222.16   94.290  2160.74   91.886  573.754   12.265  565.802   12.120 0.000000 0.000000     ? 
1 1 1   10   22    1 o  347.682   5.0303  813.504   23.454  ?   835.628   33.300  791.726   33.040  352.385   7.0453  342.980   7.1820 9.404602 10.06068     ? 
1 1 1   10   22    2 o  338.964   6.5174  775.233   29.009  ?   774.361   45.951  775.811   37.404  338.602   10.118  339.326   8.2182 -0.7237244 13.03489     ? 
1 1 1   10   22    3 o  181.588   7.3046  217.330   15.899  ?   235.032   30.824  210.913   18.558  186.215   12.341  176.961   7.8187 9.254196 14.60926     ? 
1 1 1   10   22    4 o  523.911   7.5709  1852.87   52.208  ?   1840.79   67.527  1870.81   82.318  522.192   9.6411  525.630   11.676 -3.438782 15.14187     ? 
1 1 1   10   22    5 o  238.208   6.6779  383.009   21.336  ?   381.044   30.231  384.958   30.116  237.593   9.4863  238.824   9.4014 -1.230865 13.35574     ? 
1 1 1   10   22    6 o  103.328   8.6720   74.128   11.669  ?    81.715   15.314   63.624   18.020  109.945   10.385   96.712   13.891 13.23338 17.34391     ? 
1 1 1   10   22    7 o   63.424   9.8252   28.131   8.4153  ?    17.898   11.755   38.888   12.052   51.109   15.665   75.739   11.864 -24.62997 19.65042     ? 
1 1 1   10   22    8 o  203.953   6.7946  280.004   18.587  ?   280.004   18.587   0.0000   0.0000  203.953   6.7946  ?   ?       ?      ?     ? 
1 1 1   10   22    9 o  215.088   6.7962  311.496   19.607  ?   311.496   19.607   0.0000   0.0000  215.088   6.7962  ?   ?       ?      ?     ? 
1 1 1   10   22   10 o  162.732   6.2693  179.323   13.398  ?   181.142   17.322  176.615   21.137  163.883   7.8804  161.581   9.7528 2.302597 12.53861     ? 
1 1 1   10   22   11 o  421.454   6.9020  1191.86   38.174  ?   1154.84   48.812  1250.16   61.254  413.451   8.8019  429.457   10.634 -16.00595 13.80406     ? 
1 1 1   10   22   12 o  178.666   5.7668  213.342   12.792  ?   209.927   15.355  221.087   23.128  176.564   6.4837  180.769   9.5385 -4.204727 11.53351     ? 
1 1 1   10   22   13 o  533.736   6.3680  1919.67   45.147  ?   1971.80   69.209  1881.06   59.566  539.747   9.5598  527.725   8.4152 12.02179 12.73595     ? 
1 1 1   10   22   14 o  310.642   4.9370  650.592   20.568  ?   637.053   29.045  664.209   29.129  307.385   7.0448  313.898   6.9185 -6.512878 9.873946     ? 
1 1 1   10   22   15 o   34.864   6.9529   8.4598   3.3777  ?    8.3926   5.0887   8.5126   4.5159   34.859   10.221   34.869   9.4290 -0.9960175E-02 13.90586     ? 
1 1 1   10   22   16 o   98.874   5.5169   67.512   7.1334  ?    57.764   10.874   74.876   9.4512   92.373   8.7766  105.376   6.6869 -13.00240 11.03372     ? 
1 1 1   10   22   17 o   83.392   6.3532   48.526   6.7691  ?    41.962   10.987   52.543   8.5941   78.563   10.426   88.220   7.2629 -9.657135 12.70638     ? 
1 1 1   10   22   18 o  274.222   4.8519  507.592   17.839  ?   490.090   25.178  525.234   25.278  269.448   6.9665  278.996   6.7550 -9.547821 9.703746     ? 
1 1 1   10   22   19 o  159.868   6.1541  177.202   12.157  ?   162.974   21.471  183.916   14.749  154.673   10.349  165.062   6.6619 -10.38945 12.30818     ? 
1 1 1   10   22   20 o   71.669   5.6946   34.846   5.4656  ?    36.884   7.7008   32.778   7.7585   73.808   7.7787   69.531   8.3191 4.277031 11.38927     ? 
1 1 1   10   22   21 o   51.394   9.1203   17.462   5.6209  ?    15.996   6.4674   21.988   11.364   47.506   10.435   55.283   14.961 -7.776669 18.24069     ? 
1 1 1   10   22   22 o   28.560   6.8107   4.4062   3.4013  ?    8.5539   4.8445   0.3743   4.7765   34.931   9.8916   22.190   9.3647 12.74022 13.62134     ? 
1 1 1   10   22   23 o   52.543   7.6571   21.748   5.1933  ?    28.811   6.6379   10.602   8.3386   65.157   7.5953   39.929   13.298 25.22815 15.31421     ? 
1 1 1   10   22   24 o   71.569   6.4053   33.742   6.0388  ?    27.398   7.7622   43.468   9.6112   63.337   9.1371   79.802   8.9793 -16.46507 12.81068     ? 
1 1 1   10   22   25 o   88.857   5.2687   53.678   6.2780  ?    54.934   8.8761   52.420   8.8807   89.912   7.3601   87.802   7.5409 2.109856 10.53734     ? 
1 1 1   10   22   26 o  164.570   4.7880  183.872   10.564  ?   178.433   14.998  189.226   14.881  162.117   6.8974  167.022   6.6426 -4.904633 9.575975     ? 
1 1 1   10   22   27 o   63.721   5.9600   27.726   5.0773  ?    30.883   7.3170   24.794   7.0512   67.260   8.1105   60.182   8.7353 7.078564 11.91997     ? 
1 1 1   10   22   28 o  170.402   5.1478  197.647   11.707  ?   195.020   15.742  200.898   17.511  169.265   6.9336  171.538   7.6109 -2.273407 10.29564     ? 
1 1 1   10   22   29 o   42.890   7.4820   13.386   4.2900  ?    11.415   6.3985   14.995   5.7821   39.952   11.387   45.827   9.7086 -5.874798 14.96391     ? 
1 1 1   10   22   30 f  118.979   5.6180   97.015   8.9504  ?    92.495   12.814  101.321   12.507  116.185   8.2226  121.774   7.6574 -5.588470 11.23591     ? 
1 1 1   10   22   31 o   41.937   9.3942   11.357   5.5015  ?    16.462   10.293   9.3154   6.5093   47.344   14.683   36.531   11.723 10.81314 18.78831     ? 
1 1 1   10   22   32 f   82.682   5.7196   47.142   6.3314  ?    51.076   9.0709   43.404   8.8414   86.110   7.8536   79.253   8.3173 6.857635 11.43930     ? 
1 1 1   10   22   33 o   92.847   8.3478   61.144   10.336  ?    58.270   13.780   64.843   15.630   90.581   11.342   95.113   12.252 -4.531876 16.69562     ? 
1 1 1   10   22   34 o   27.838   7.3950   3.1590   4.3295  ?   -5.0389   7.0806   8.0540   5.4714   21.972   10.168   33.704   10.740 -11.73203 14.79003     ? 
1 1 1   10   22   35 o   77.003   6.8783   41.621   6.5698  ?    26.591   8.7013   61.552   10.020   59.962   11.232   94.043   7.9434 -34.08108 13.75668     ? 
1 1 1   10   22   36 o   61.706   6.8891   27.382   5.5374  ?    25.256   8.0485   29.293   7.6303   58.750   10.604   64.663   8.7976 -5.912231 13.77812     ? 
1 1 1   10   22   37 o   43.423   8.6135   14.381   5.1783  ?    13.898   8.1009   14.715   6.7336   42.689   12.988   44.157   11.317 -1.468681 17.22707     ? 
1 1 1   10   22   38 o   56.044   8.2785   23.787   5.9690  ?    24.325   9.1502   23.390   7.8753   56.192   12.466   55.895   10.896 0.2973557 16.55691     ? 
1 1 1   10   22   39 o   68.396   6.4850   33.494   5.9192  ?    30.000   8.4025   36.936   8.3399   64.599   9.6974   72.193   8.6127 -7.593178 12.96992     ? 
1 1 1   10   22   40 o   35.209   7.5246   7.3839   4.7385  ?    17.602   6.9163  -1.6546   6.5050   47.643   11.039   22.775   10.228 24.86743 15.04910     ? 
1 1 1   10   22   41 o   33.321   7.4908   7.3429   4.6046  ?   -1.7253   6.8918   14.655   6.1885   23.272   10.482   43.369   10.704 -20.09660 14.98159     ? 
1 1 1   10   22   42 o   38.926   8.0604   11.557   5.0742  ?    19.811   7.3017   3.8484   7.0566   49.746   11.212   28.106   11.584 21.63974 16.12082     ? 
1 1 1   10   22   43 o   31.819   9.3087   4.3199   5.8526  ?    11.535   11.285   1.6655   6.8450   37.985   14.998   25.652   11.030 12.33363 18.61746     ? 
1 1 1   10   22   44 o   59.429   8.0365   29.354   6.2515  ?    27.153   9.0443   31.367   8.6508   55.981   12.374   62.876   10.258 -6.895351 16.07295     ? 
1 1 1   10   23    0 o  210.744   9.0010  300.591   25.338  ?   300.591   25.338   0.0000   0.0000  210.744   9.0010  210.744   9.0010 -0.000000 0.000000     ? 
1 1 1   10   23    1 o  183.392   5.7790  225.404   14.038  ?   217.579   18.319  236.538   21.852  179.638   7.6030  187.146   8.7052 -7.507919 11.55790     ? 
1 1 1   10   23    2 o  468.849   8.5682  1441.41   43.244  ?   1406.82   48.161  1585.28   98.236  456.691   7.8623  481.007   15.226 -24.31662 17.13634     ? 
1 1 1   10   23    3 o  111.392   8.2695   91.050   10.852  ?   100.792   13.044   69.153   19.556  122.229   7.9566  100.554   14.499 21.67492 16.53906     ? 
1 1 1   10   23    4 o  237.224   7.9574  368.990   24.519  ?   333.769   30.487  433.493   41.257  221.984   10.239  252.464   12.184 -30.48026 15.91484     ? 
1 1 1   10   23    5 o  117.773   8.4498  102.051   11.788  ?   113.952   14.260   76.373   20.946  129.934   8.1824  105.612   14.787 24.32203 16.89969     ? 
1 1 1   10   23    6 o  256.681   8.1292  440.782   26.800  ?   424.912   33.135  470.800   45.571  250.531   9.8605  262.831   12.927 -12.29930 16.25834     ? 
1 1 1   10   23    7 o  169.144   7.3890  190.806   14.957  ?   187.086   17.484  200.954   28.878  166.518   7.8283  171.771   12.534 -5.253113 14.77806     ? 
1 1 1   10   23    8 o  235.701   7.6361  363.741   21.008  ?   350.800   24.132  404.242   42.690  227.990   7.8914  243.412   13.076 -15.42206 15.27229     ? 
1 1 1   10   23    9 o  172.760   6.0850  203.141   13.831  ?   209.598   18.060  193.982   21.509  176.245   7.6398  169.275   9.4732 6.969910 12.16996     ? 
1 1 1   10   23   10 o   69.886   7.2235   33.298   6.6775  ?    34.199   8.8154   32.085   10.228   71.073   9.2472   68.700   11.100 2.373871 14.44703     ? 
1 1 1   10   23   11 o  339.897   5.2509  784.984   23.078  ?   800.010   29.166  759.821   37.743  344.579   6.3105  335.214   8.3943 9.365356 10.50180     ? 
1 1 1   10   23   12 o  314.372   6.0619  670.670   24.062  ?   674.583   29.484  662.865   41.638  316.226   6.9513  312.518   9.9332 3.708496 12.12388     ? 
1 1 1   10   23   13 o   75.094   5.8506   38.324   5.8640  ?    35.112   8.4622   41.292   8.1334   72.014   8.7608   78.174   7.7568 -6.160378 11.70125     ? 
1 1 1   10   23   14 o  341.010   5.8009  786.902   26.525  ?   770.025   37.683  803.476   37.343  337.340   8.3282  344.680   8.0772 -7.340179 11.60174     ? 
1 1 1   10   23   15 o   80.383   6.0064   44.223   6.4053  ?    38.181   9.2818   49.717   8.8504   75.015   9.2249   85.751   7.6949 -10.73656 12.01289     ? 
1 1 1   10   23   16 o  132.794   5.7122  116.548   9.6860  ?   110.514   11.854  128.668   16.801  127.918   6.9091  137.671   9.0983 -9.752800 11.42430     ? 
1 1 1   10   23   17 o   32.566   7.6150   6.6687   3.7468  ?    5.8991   4.6697   8.0595   6.2778   30.113   9.9477   35.020   11.532 -4.906645 15.22997     ? 
1 1 1   10   23   18 o  138.813   5.2201  128.858   9.6120  ?   120.695   12.539  140.488   14.968  133.609   6.9969  144.017   7.7485 -10.40822 10.44014     ? 
1 1 1   10   23   19 o   38.241   8.3299   10.803   4.6974  ?    3.0605   9.7439   13.148   5.3616   33.377   13.667   43.105   9.5270 -9.727753 16.65984     ? 
1 1 1   10   23   20 o  197.989   4.7516  265.252   12.618  ?   267.081   17.868  263.432   17.822  198.673   6.7050  197.304   6.7344 1.369202 9.503158     ? 
1 1 1   10   23   21 o   56.672   8.6894   27.411   6.0497  ?    33.257   7.0720   11.461   11.681   70.000   7.5322   43.345   15.662 26.65499 17.37870     ? 
1 1 1   10   23   22 o  146.446   4.7952  145.370   9.4145  ?   150.767   13.329  139.997   13.299  149.186   6.6612  143.706   6.8995 5.479797 9.590343     ? 
1 1 1   10   23   23 o   77.717   5.5078   41.099   5.7381  ?    43.108   8.2097   39.180   8.0233   79.588   7.6905   75.847   7.8866 3.740723 11.01555     ? 
1 1 1   10   23   24 o   56.485   6.3485   22.293   4.6565  ?    19.247   6.6356   25.248   6.5361   52.118   9.8533   60.853   8.0078 -8.735043 12.69697     ? 
1 1 1   10   23   25 o  101.320   5.1265   69.848   6.9649  ?    69.445   9.9514   70.234   9.7515  101.015   7.3447  101.626   7.1539 -0.6108322 10.25293     ? 
1 1 1   10   23   26 o  111.924   5.1077   85.482   7.6552  ?    80.239   10.858   90.663   10.795  108.447   7.4646  115.401   6.9739 -6.954308 10.21545     ? 
1 1 1   10   23   27 o  229.609   4.8407  358.614   14.905  ?   352.806   21.160  364.335   20.999  227.725   6.9276  231.493   6.7631 -3.768173 9.681440     ? 
1 1 1   10   23   28 o   69.783   7.2722   37.225   6.0313  ?    23.656   9.4660   46.498   7.8253   56.942   12.715   82.624   7.0611 -25.68258 14.54440     ? 
1 1 1   10   23   29 o   57.248   7.6302   23.237   5.6502  ?    23.724   8.8073   22.896   7.3657   57.041   11.897   57.455   9.5578 -0.4142456 15.26044     ? 
1 1 1   10   23   30 o   96.818   5.3588   64.513   6.9470  ?    60.580   9.8644   68.382   9.7851   93.804   7.8401   99.831   7.3076 -6.026985 10.71766     ? 
1 1 1   10   23   31 o   93.815   6.9626   61.182   7.9857  ?    62.540   14.713   60.614   9.5082   93.748   11.700   93.883   7.5507 -0.1349411 13.92530     ? 
1 1 1   10   23   32 o  108.762   5.6284   81.796   8.1518  ?    82.817   12.312   80.999   10.877  109.168   8.4086  108.356   7.4842 0.8112488 11.25688     ? 
1 1 1   10   23   33 o   49.427   9.0377   20.673   6.2366  ?    24.805   7.2401   8.7887   12.279   59.392   9.0885   39.462   15.624 19.93032 18.07546     ? 
1 1 1   10   23   34 o  105.890   5.8622   78.607   8.1928  ?    80.574   10.767   75.902   12.627  107.870   7.4414  103.909   9.0601 3.960732 11.72434     ? 
1 1 1   10   23   35 o   88.989   5.7396   55.206   6.8476  ?    57.574   9.7677   52.917   9.6023   90.910   8.0104   87.068   8.2223 3.841835 11.47923     ? 
1 1 1   10   23   36 o   59.705   7.5550   25.991   5.8379  ?    27.529   9.1014   24.915   7.6096   60.396   11.657   59.014   9.6136 1.382774 15.10995     ? 
1 1 1   10   23   37 o   48.952   8.8719   18.236   6.1925  ?    27.390   9.0662   10.229   8.4783   60.149   11.658   37.754   13.376 22.39511 17.74375     ? 
1 1 1   10   23   38 o   44.119   8.5749   15.149   5.2417  ?    14.121   7.5133   16.124   7.3165   42.603   12.399   45.634   11.849 -3.030407 17.14986     ? 
1 1 1   10   23   39 o   31.829   8.0292   7.0322   4.5068  ?    3.7149   6.6151   9.9056   6.1566   27.864   11.318   35.794   11.392 -7.930527 16.05835     ? 
1 1 1   10   23   40 o   20.546   6.6180  -2.6589   4.0305  ?   -0.7557   5.9072  -4.3167   5.5131   22.314   9.9008   18.778   8.7843 3.535769 13.23596     ? 
1 1 1   10   23   41 o   70.694   6.8218   37.557   6.4018  ?    44.411   9.2622   31.288   8.8582   77.424   8.9189   63.964   10.325 13.46045 13.64369     ? 
1 1 1   10   23   42 o   24.699   7.2796   0.4095   4.5386  ?   -7.0820   6.8081   6.4022   6.0891   19.386   9.2701   30.011   11.227 -10.62458 14.55923     ? 
1 1 1   10   23   43 o   40.876   7.5632   15.704   5.9599  ?   -6.2080   10.929   24.978   7.1101   25.004   11.898   56.749   9.3411 -31.74448 15.12638     ? 
1 1 1   10   24    0 o   86.454   9.5972   47.972   8.9754  ?    67.011   18.942   42.459   10.192   95.548   16.171   77.360   10.341 0.000000 0.000000     ? 
1 1 1   10   24    1 o  271.289   5.4630  496.969   19.879  ?   494.270   28.056  499.690   28.169  270.548   7.7314  272.030   7.7202 -1.481995 10.92599     ? 
1 1 1   10   24    2 o  247.073   5.0821  411.555   16.714  ?   414.278   25.278  409.439   22.279  247.710   7.6081  246.436   6.7401 1.273621 10.16425     ? 
1 1 1   10   24    3 o  257.448   5.1528  447.687   17.533  ?   449.751   22.950  444.793   27.171  258.300   6.6243  256.596   7.8945 1.703522 10.30556     ? 
1 1 1   10   24    4 o  308.091   6.4600  648.380   26.104  ?   614.950   40.887  671.382   33.916  300.984   10.128  315.198   8.0221 -14.21475 12.92010     ? 
1 1 1   10   24    5 o   80.695   10.006   44.199   10.831  ?    0.0000   0.0000   44.199   10.831  ?   ?    80.695   10.006      ?      ?     ? 
1 1 1   10   24    6 o   13.540   6.4315  -3.9673   3.1665  ?    0.0000   0.0000  -3.9673   3.1665  ?   ?    13.540   6.4315      ?      ?     ? 
1 1 1   10   24    7 o  151.275   8.1294  156.688   15.546  ?   153.794   26.766  158.162   19.098  149.800   13.321  152.751   9.3215 -2.951096 16.25877     ? 
1 1 1   10   24    8 o   29.379   8.0536   1.1524   5.5351  ?    8.6118   6.6349 -15.9224   10.038   36.196   11.853   22.562   10.907 13.63427 16.10723     ? 
1 1 1   10   24    9 o  201.721   8.0138  276.320   20.488  ?   280.734   35.406  274.097   25.121  202.396   13.042  201.046   9.3159 1.349930 16.02762     ? 
1 1 1   10   24   10 o  168.003   5.6363  188.298   12.127  ?   182.429   14.954  199.572   20.725  164.426   6.7805  171.579   9.0053 -7.152969 11.27258     ? 
1 1 1   10   24   11 o   72.028   5.8810   35.589   5.3988  ?    36.677   6.7255   33.617   9.0535   73.712   6.8024   70.345   9.5954 3.367310 11.76199     ? 
1 1 1   10   24   12 o  215.416   4.8696  311.901   13.566  ?   307.825   17.009  319.029   22.492  213.685   5.9344  217.148   7.7223 -3.463333 9.739103     ? 
1 1 1   10   24   13 o  125.056   5.1621  104.195   8.4802  ?    98.505   10.817  113.268   13.659  120.775   6.6776  129.336   7.8738 -8.560646 10.32412     ? 
1 1 1   10   24   14 o  248.019   4.7783  415.522   15.894  ?   424.570   22.624  406.705   22.334  250.693   6.7283  245.346   6.7867 5.346603 9.556695     ? 
1 1 1   10   24   15 o  200.972   4.7244  272.971   12.734  ?   269.330   18.059  276.572   17.958  199.624   6.7445  202.320   6.6175 -2.695297 9.448823     ? 
1 1 1   10   24   16 o  109.760   4.9914   81.524   7.3439  ?    85.456   10.467   77.712   10.306  112.382   6.9441  107.138   7.1718 5.244476 9.982752     ? 
1 1 1   10   24   17 o  165.369   5.6298  183.657   11.884  ?   192.446   20.394  179.138   14.623  168.030   9.0487  162.708   6.7007 5.321915 11.25954     ? 
1 1 1   10   24   18 o   35.149   7.3726   8.5081   3.6733  ?    9.1445   5.8006   8.0820   4.7462   36.300   10.979   33.999   9.8431 2.300957 14.74515     ? 
1 1 1   10   24   19 o  144.183   5.5158  141.137   10.638  ?   143.520   15.692  139.109   14.470  145.244   8.0546  143.121   7.5379 2.123123 11.03163     ? 
1 1 1   10   24   20 o  147.829   8.0148  151.133   15.880  ?   158.678   22.565  143.731   22.351  151.577   11.099  144.082   11.566 7.494751 16.02965     ? 
1 1 1   10   24   21 o   21.706   6.8811  -2.5727   4.1630  ?   -3.7793   5.9224  -1.3943   5.8529   20.791   9.5028   22.622   9.9547 -1.831045 13.76221     ? 
1 1 1   10   24   22 o  154.101   5.5207  161.772   11.396  ?   162.480   16.562  161.136   15.704  154.360   7.9995  153.841   7.6106 0.5188599 11.04142     ? 
1 1 1   10   24   23 o  121.721   5.6680  101.275   9.2350  ?    99.605   13.428  102.774   12.721  120.690   8.2952  122.752   7.7261 -2.061951 11.33593     ? 
1 1 1   10   24   24 o  152.204   5.1431  157.153   10.443  ?   150.809   13.948  165.245   15.753  148.822   6.9874  155.587   7.5486 -6.764328 10.28617     ? 
1 1 1   10   24   25 o   71.788   6.0020   35.133   5.7631  ?    31.860   7.8677   38.923   8.4658   68.177   8.6037   75.399   8.3709 -7.222321 12.00399     ? 
1 1 1   10   24   26 o  139.420   5.1583  131.928   9.6134  ?   125.319   12.962  140.006   14.332  135.611   7.1261  143.229   7.4601 -7.617722 10.31668     ? 
1 1 1   10   24   27 o  134.578   5.5657  124.577   10.017  ?   114.788   14.253  134.130   14.080  129.201   8.2247  139.954   7.5007 -10.75299 11.13134     ? 
1 1 1   10   24   28 f   44.746   6.8391   14.349   4.5624  ?    2.9385   6.3924   26.197   6.5138   27.809   11.185   61.683   7.8731 -33.87389 13.67823     ? 
1 1 1   10   24   29 o   60.168   6.4123   25.150   5.1732  ?    26.030   7.4139   24.315   7.2218   61.202   9.0315   59.135   9.1050 2.067425 12.82452     ? 
1 1 1   10   24   30 o   59.310   7.2446   25.996   5.4414  ?    20.624   8.2588   30.116   7.2333   52.691   11.959   65.929   8.1797 -13.23862 14.48913     ? 
1 1 1   10   24   31 o   82.859   9.5208   52.526   7.9651  ?    49.183   17.819   53.361   8.9041   77.950   17.475   87.768   7.5637 -9.817940 19.04165     ? 
1 1 1   10   24   32 o   62.720   7.9235   28.604   6.5134  ?    31.777   9.5167   25.808   8.9336   66.617   10.651   58.823   11.734 7.794537 15.84706     ? 
1 1 1   10   24   33 o   99.106   7.8303   68.221   10.409  ?    68.221   10.409   0.0000   0.0000   99.106   7.8303  ?   ?       ?      ?     ? 
1 1 1   10   24   34 o   27.248   7.5257   3.6724   3.9720  ?    4.5531   5.8929   2.9392   5.3771   28.643   10.969   25.853   10.307 2.789404 15.05141     ? 
1 1 1   10   24   35 o  112.551   5.8316   89.581   8.6878  ?    86.804   13.266   91.666   11.496  110.540   8.9476  114.563   7.4812 -4.022270 11.66314     ? 
1 1 1   10   24   36 o   35.393   10.745   3.8121   9.0799  ?   -5.1860   16.702   7.5872   10.818   34.256   15.768   36.530   14.601 -2.274189 21.48981     ? 
1 1 1   10   24   37 o   32.470   8.2661   7.3816   4.5995  ?    6.9248   6.6714   7.7953   6.3498   31.983   11.793   32.956   11.586 -0.9728241 16.53230     ? 
1 1 1   10   24   38 o  120.143   5.3716  102.789   8.6545  ?   105.351   12.276  100.258   12.203  121.701   7.5204  118.585   7.6719 3.115738 10.74314     ? 
1 1 1   10   24   39 o   27.795   7.9083   3.3643   4.6541  ?    7.2348   6.8836   0.1049   6.3167   31.951   11.940   23.640   10.374 8.311132 15.81664     ? 
1 1 1   10   24   40 f   57.585   7.6678   26.087   5.7140  ?    35.182   8.2944   17.872   7.8830   68.896   8.9757   46.274   12.435 22.62168 15.33566     ? 
1 1 1   10   24   41 f   31.748   8.4534   7.5192   4.9612  ?    5.4560   6.9692   9.6391   7.0643   29.189   11.701   34.306   12.204 -5.117275 16.90677     ? 
1 1 1   10   25    0 o  187.886   8.0302  233.938   18.564  ?   222.473   22.134  261.131   34.089  180.917   9.1752  194.854   13.182 -0.000000 0.000000     ? 
1 1 1   10   25    1 o  129.881   4.9625  113.308   8.6081  ?   107.781   11.550  120.214   12.911  126.363   6.8145  133.400   7.2157 -7.036972 9.924914     ? 
1 1 1   10   25    2 o   54.060   6.2602   20.202   4.4137  ?    21.475   6.0795   18.783   6.4181   56.331   8.0463   51.790   9.5926 4.541458 12.52040     ? 
1 1 1   10   25    3 o  222.615   5.6493  343.837   15.091  ?   355.185   17.911  316.071   28.018  229.579   5.8166  215.650   9.6863 13.92830 11.29853     ? 
1 1 1   10   25    4 o  151.433   5.5713  156.392   10.197  ?   158.033   12.084  152.334   19.006  153.122   5.8836  149.743   9.4625 3.378998 11.14256     ? 
1 1 1   10   25    5 o  164.025   6.8209  182.193   14.972  ?   193.703   22.100  172.430   20.356  168.767   9.7630  159.283   9.5279 9.484116 13.64173     ? 
1 1 1   10   25    6 o   83.058   6.2638   45.954   6.8624  ?    42.403   8.8049   51.448   10.953   79.105   8.2984   87.010   9.3850 -7.904350 12.52764     ? 
1 1 1   10   25    7 f  214.189   7.6581  317.220   17.678  ?   320.048   19.861  306.435   38.782  217.675   6.8027  210.704   13.723 6.970779 15.31619     ? 
1 1 1   10   25    8 o   89.595   6.5308   56.323   7.4848  ?    61.631   9.5556   47.894   12.040   95.443   7.4643   83.748   10.719 11.69458 13.06156     ? 
1 1 1   10   25    9 o   84.193   6.2756   49.018   6.6299  ?    50.767   8.1444   45.583   11.415   86.660   7.0068   81.726   10.413 4.933472 12.55113     ? 
1 1 1   10   25   10 o   79.655   5.9575   42.194   5.8137  ?    40.979   6.8885   45.201   10.839   77.885   6.5940   81.426   9.9240 -3.540657 11.91494     ? 
1 1 1   10   25   11 o  134.856   5.7489  122.842   9.8677  ?   121.671   12.146  125.114   16.924  134.156   6.7499  135.556   9.3079 -1.399414 11.49771     ? 
1 1 1   10   25   12 o  239.802   5.2064  392.070   16.529  ?   406.897   21.941  372.616   25.134  245.295   6.6687  234.310   7.9973 10.98509 10.41287     ? 
1 1 1   10   25   13 o  220.689   5.0773  327.290   14.840  ?   313.948   19.336  346.410   23.148  215.408   6.6925  225.970   7.6371 -10.56215 10.15460     ? 
1 1 1   10   25   14 o   70.953   6.4151   35.106   5.8162  ?    31.613   9.5535   37.162   7.3316   67.885   10.492   74.021   7.3844 -6.136116 12.83021     ? 
1 1 1   10   25   15 o   57.942   7.5822   22.596   5.5074  ?    26.477   9.5284   20.648   6.7489   60.891   12.093   54.993   9.1497 5.897972 15.16439     ? 
1 1 1   10   25   16 o  162.263   5.6308  171.566   11.669  ?   203.855   20.493  156.072   14.195  172.814   8.8409  151.712   6.9759 21.10184 11.26164     ? 
1 1 1   10   25   17 o  159.062   5.1442  174.491   10.779  ?   154.340   16.254  190.307   14.400  150.511   8.0514  167.613   6.4053 -17.10194 10.28849     ? 
1 1 1   10   25   18 o  187.537   6.0275  250.347   14.066  ?   210.680   23.836  271.542   17.424  174.935   10.159  200.139   6.4906 -25.20380 12.05508     ? 
1 1 1   10   25   19 o   94.720   6.2568   60.539   7.5618  ?    64.206   13.015   58.670   9.2907   96.580   10.047   92.859   7.4593 3.720558 12.51354     ? 
1 1 1   10   25   20 o  336.062   6.1959  770.628   26.522  ?   764.311   32.699  782.774   45.344  335.144   7.2741  336.981   10.032 -1.837158 12.39175     ? 
1 1 1   10   25   21 o   46.081   8.1940   14.922   4.9429  ?    13.312   6.2439   17.625   8.0898   42.965   10.836   49.198   12.294 -6.232708 16.38800     ? 
1 1 1   10   25   22 o   84.851   5.3685   49.137   6.1078  ?    49.281   8.7569   49.000   8.5233   84.954   7.6849   84.748   7.4982 0.2066040 10.73690     ? 
1 1 1   10   25   23 o  114.970   5.3073   89.940   8.1586  ?    87.725   11.052   92.593   12.095  113.479   7.2610  116.461   7.7426 -2.982109 10.61460     ? 
1 1 1   10   25   24 o  110.915   5.2599   84.075   7.8203  ?    80.867   11.072   87.268   11.047  108.761   7.5897  113.068   7.2844 -4.306870 10.51974     ? 
1 1 1   10   25   25 o  107.338   5.4457   78.973   7.8167  ?    78.038   10.623   80.077   11.543  106.733   7.4202  107.943   7.9728 -1.210106 10.89149     ? 
1 1 1   10   25   26 o   88.852   5.9867   54.542   7.1263  ?    58.356   10.240   50.959   9.9240   91.912   8.3059   85.792   8.6241 6.120171 11.97345     ? 
1 1 1   10   25   27 o   70.187   6.2654   34.021   5.7859  ?    25.853   7.8697   43.630   8.5358   60.842   9.6435   79.532   8.0016 -18.69045 12.53085     ? 
1 1 1   10   25   28 o   70.758   6.5898   36.244   5.8104  ?    24.578   8.2024   47.993   8.2321   58.034   10.939   83.482   7.3517 -25.44860 13.17965     ? 
1 1 1   10   25   29 o   79.646   6.1214   44.500   6.4979  ?    42.975   9.6397   45.769   8.7970   78.183   9.1923   81.109   8.0862 -2.925499 12.24274     ? 
1 1 1   10   25   30 o   72.013   7.1884   38.233   6.5051  ?    32.784   10.177   41.998   8.4586   66.408   11.861   77.617   8.1249 -11.20817 14.37676     ? 
1 1 1   10   25   31 o   49.935   8.6293   17.969   5.4601  ?    21.597   9.6009   16.235   6.6381   53.062   13.467   46.809   10.793 6.253250 17.25859     ? 
1 1 1   10   25   32 o   93.757   9.3535   68.679   10.276  ?    73.335   12.491   58.930   18.074  101.805   9.1476   85.710   16.318 16.09537 18.70708     ? 
1 1 1   10   25   33 o   43.725   8.4186   15.889   5.7415  ?    22.239   7.1252   4.1309   9.6953   54.896   10.047   32.553   13.511 22.34303 16.83721     ? 
1 1 1   10   25   34 o   21.072   6.6875  -3.3767   4.1982  ?   -9.0081   6.2442   1.2687   5.6713   17.842   8.6195   24.302   10.227 -6.459558 13.37500     ? 
1 1 1   10   25   35 f   59.448   8.1622   28.342   6.2372  ?    17.125   9.2441   37.715   8.4506   46.182   13.835   72.715   8.6644 -26.53238 16.32445     ? 
1 1 1   10   25   36 o   42.927   8.1109   14.670   4.8342  ?    11.657   6.9261   17.533   6.7504   38.391   12.067   47.464   10.841 -9.073048 16.22171     ? 
1 1 1   10   25   37 o   51.915   7.9626   21.101   5.5677  ?    14.096   7.7347   28.634   8.0210   41.602   12.699   62.228   9.6098 -20.62625 15.92521     ? 
1 1 1   10   25   38 o   37.517   8.1672   11.052   4.8767  ?    5.5018   6.8708   16.687   6.9229   29.663   11.706   45.371   11.392 -15.70771 16.33434     ? 
1 1 1   10   25   39 o   25.896   7.4514   3.1634   4.1359  ?    1.1369   6.0907   4.8973   5.6341   24.059   10.375   27.733   10.698 -3.674286 14.90277     ? 
1 1 1   10   25   40 o   25.163   7.5967   2.2074   4.5693  ?    0.4714   6.3778   4.0381   6.5495   23.363   10.331   26.962   11.141 -3.599031 15.19337     ? 
1 1 1   10   26    0 o   57.193   10.100   26.477   6.2821  ?    24.522   11.052   27.410   7.6356   53.022   17.494   61.363   10.099 0.000000 0.000000     ? 
1 1 1   10   26    1 o   39.860   6.2748   11.305   3.4481  ?    16.545   4.8314   5.8660   4.9227   49.437   7.2863   30.284   10.218 19.15278 12.54957     ? 
1 1 1   10   26    2 o   15.681   3.6386   1.3474   1.1702  ?    2.8781   1.3040  -4.9840   2.6521   20.270   4.8594   11.092   5.4171 9.178015 7.277248     ? 
1 1 1   10   26    3 o   76.678   5.5735   39.733   5.6220  ?    39.166   7.2509   40.587   8.9022   76.074   7.1061   77.281   8.5882 -1.206596 11.14691     ? 
1 1 1   10   26    4 o  135.239   5.2007  124.532   9.2738  ?   127.669   12.144  120.142   14.365  137.426   6.5881  133.053   8.0491 4.372543 10.40146     ? 
1 1 1   10   26    5 o  305.130   5.3204  631.245   21.528  ?   632.182   28.411  629.982   32.992  305.641   6.9302  304.619   8.0746 1.021759 10.64082     ? 
1 1 1   10   26    6 o  150.072   7.6053  157.748   11.231  ?   159.426   12.305  149.372   27.488  153.652   5.9706  146.491   13.990 7.161102 15.21068     ? 
1 1 1   10   26    7 o   95.012   8.4067   59.321   9.7827  ?    55.386   11.508   69.570   18.575   90.066   9.5261   99.957   13.854 -9.890930 16.81333     ? 
1 1 1   10   26    8 o   97.038   7.2645   63.899   9.3966  ?    74.749   14.008   55.023   12.670  104.511   9.9928   89.565   10.547 14.94593 14.52895     ? 
1 1 1   10   26    9 o   85.976   6.1294   49.869   6.6432  ?    48.949   8.0816   51.787   11.666   84.986   7.0897   86.966   10.001 -1.980476 12.25881     ? 
1 1 1   10   26   10 o   22.071   6.6157  -0.9824   2.8821  ?   -2.2447   3.2499   3.6660   6.2365   15.330   7.0189   28.812   11.216 -13.48205 13.23148     ? 
1 1 1   10   26   11 o   79.066   6.0453   40.269   5.9543  ?    36.705   7.0688   48.976   11.048   73.562   7.1642   84.570   9.7395 -11.00797 12.09062     ? 
1 1 1   10   26   12 o   88.680   6.1160   60.665   6.3245  ?    74.379   7.8978   36.150   10.559  104.929   5.6116   72.432   10.869 32.49751 12.23206     ? 
1 1 1   10   26   13 o   71.829   6.3996   35.755   6.0793  ?    39.441   8.2477   31.370   8.9957   76.079   8.0825   67.579   9.9243 8.499580 12.79915     ? 
1 1 1   10   26   14 o  118.284   5.1212   96.132   7.7558  ?    98.784   9.7061   91.447   12.900  120.812   5.9897  115.755   8.3084 5.057968 10.24237     ? 
1 1 1   10   26   15 o  162.861   4.7578  180.018   10.390  ?   176.471   14.756  183.506   14.634  161.243   6.8226  164.480   6.6331 -3.236252 9.515618     ? 
1 1 1   10   26   16 o  117.767   5.2007   94.566   8.1700  ?    96.626   11.065   92.097   12.114  119.277   6.9164  116.257   7.7688 3.019615 10.40147     ? 
1 1 1   10   26   17 o  225.650   5.2135  347.314   15.551  ?   343.380   24.042  350.144   20.391  224.248   7.9932  227.051   6.6957 -2.803253 10.42706     ? 
1 1 1   10   26   18 o  129.543   5.3610  115.494   9.1366  ?   109.292   14.161  119.917   11.959  126.294   8.3596  132.792   6.7140 -6.497795 10.72197     ? 
1 1 1   10   26   19 o  179.889   5.6739  220.952   13.671  ?   237.839   19.744  205.399   18.949  186.538   7.8913  173.240   8.1547 13.29805 11.34779     ? 
1 1 1   10   26   20 f  106.194   6.9616   80.147   8.8847  ?    83.485   10.597   72.248   16.302  110.736   7.1344  101.651   11.956 9.084648 13.92320     ? 
1 1 1   10   26   21 o  151.765   5.3091  157.025   10.691  ?   155.650   14.098  158.886   16.400  151.177   6.9526  152.354   8.0253 -1.177292 10.61810     ? 
1 1 1   10   26   22 o   73.006   6.7722   39.183   6.0938  ?    29.297   9.4272   46.279   7.9866   63.732   11.449   82.280   7.2368 -18.54774 13.54434     ? 
1 1 1   10   26   23 o   62.023   6.0494   26.630   4.9853  ?    31.352   7.1633   22.194   6.9424   67.498   7.9121   56.548   9.1532 10.95057 12.09887     ? 
1 1 1   10   26   24 o   75.653   6.0103   39.393   6.0756  ?    34.980   8.2880   44.519   8.9326   71.042   8.6978   80.263   8.2973 -9.220764 12.02070     ? 
1 1 1   10   26   25 o   56.878   7.3583   23.160   5.4824  ?    21.435   7.8262   24.822   7.6824   54.156   11.146   59.600   9.6101 -5.443771 14.71664     ? 
1 1 1   10   26   26 o  157.670   5.5378  172.204   11.693  ?   162.215   16.593  182.060   16.481  152.961   8.0875  162.378   7.5673 -9.417297 11.07568     ? 
1 1 1   10   26   27 o   90.961   5.7745   57.492   6.9908  ?    58.844   10.609   56.454   9.2941   91.709   8.6246   90.214   7.6808 1.494560 11.54896     ? 
1 1 1   10   26   28 o  100.971   5.6751   71.355   7.6077  ?    68.148   11.441   73.896   10.186   98.626   8.6490  103.317   7.3501 -4.690948 11.35024     ? 
1 1 1   10   26   29 o   98.519   5.8723   67.989   7.6870  ?    65.121   11.533   70.282   10.312   96.349   8.9240  100.689   7.6352 -4.340195 11.74459     ? 
1 1 1   10   26   30 o   86.183   6.9116   52.951   7.9688  ?    57.587   11.345   48.435   11.196   90.106   9.3869   82.259   10.147 7.846672 13.82316     ? 
1 1 1   10   26   31 o   35.288   9.2982   7.8135   5.7867  ?    10.355   9.2799   6.1964   7.4021   38.360   13.944   32.216   12.304 6.144871 18.59632     ? 
1 1 1   10   26   32 o  110.561   6.5686   87.220   9.7314  ?    92.576   13.941   82.130   13.590  113.992   9.1180  107.130   9.4577 6.862106 13.13726     ? 
1 1 1   10   26   33 o   22.098   7.0429  -6.4802   4.5357  ?  -12.3672   5.7362   3.3420   7.4093   15.252   7.5486   28.944   11.892 -13.69178 14.08571     ? 
1 1 1   10   26   34 o   60.125   7.9213   28.521   6.0741  ?    23.071   9.2664   32.627   8.0430   53.222   13.075   67.027   8.9463 -13.80512 15.84259     ? 
1 1 1   10   26   35 o  100.454   5.6371   72.325   7.5930  ?    74.475   10.760   70.192   10.716  102.030   7.8627   98.879   8.0800 3.150391 11.27420     ? 
1 1 1   10   26   36 o   70.760   6.5336   37.423   6.1316  ?    31.966   8.7440   42.702   8.6007   65.043   10.023   76.478   8.3844 -11.43455 13.06725     ? 
1 1 1   10   26   37 o   25.285   7.3867   1.5949   4.3189  ?    6.0026   6.1796  -2.6139   6.0386   29.718   11.268   20.851   9.5547 8.866463 14.77342     ? 
1 1 1   10   26   38 f   32.285   8.0906   7.9262   4.5572  ?    4.5782   6.3702   11.436   6.5222   27.672   11.153   36.898   11.723 -9.225386 16.18112     ? 
1 1 1   10   27    0 o   40.897   18.405   16.726   10.808  ?    16.726   10.808   0.0000   0.0000   40.897   18.405   40.897   18.405 0.000000 0.000000     ? 
1 1 1   10   27    1 o  150.180   6.1827  148.842   12.015  ?   136.097   14.875  172.769   20.380  141.481   7.8384  158.878   9.5636 -17.39771 12.36535     ? 
1 1 1   10   27    2 o   85.333   6.9658   39.440   6.8667  ?    24.120   7.9141   86.100   13.812   58.424   10.484  112.243   9.1742 -53.81946 13.93165     ? 
1 1 1   10   27    3 o  142.712   6.3224  146.493   10.800  ?   157.474   12.971  121.674   19.501  152.535   6.3398  132.889   10.941 19.64603 12.64472     ? 
1 1 1   10   27    4 o   98.502   5.5623   67.285   7.1221  ?    72.139   9.2229   60.115   11.209  103.185   6.6639   93.819   8.9077 9.365814 11.12452     ? 
1 1 1   10   27    5 o  111.686   5.2472   85.906   7.6176  ?    89.951   9.7836   79.679   12.140  115.267   6.3280  108.106   8.3720 7.161636 10.49449     ? 
1 1 1   10   27    6 o  124.383   6.2465  112.254   8.7827  ?   118.877   10.195   93.195   17.295  132.609   5.7318  116.157   11.101 16.45275 12.49303     ? 
1 1 1   10   27    7 o  147.516   5.5881  152.651   9.4503  ?   157.138   10.940  139.457   18.758  152.529   5.3473  142.504   9.8140 10.02551 11.17627     ? 
1 1 1   10   27    8 o   19.209   5.6114   1.4329   1.6480  ?    1.7924   1.7272  -2.2162   5.5030   17.280   6.0446   21.138   9.4559 -3.858370 11.22279     ? 
1 1 1   10   27    9 o   71.389   5.8973   33.643   4.9432  ?    32.467   5.6987   37.215   9.9351   69.243   6.1359   73.535   10.073 -4.292160 11.79454     ? 
1 1 1   10   27   10 o  132.451   5.6929  122.043   8.9885  ?   125.115   10.608  114.221   16.925  135.990   5.8157  128.911   9.7886 7.079605 11.38589     ? 
1 1 1   10   27   11 o  210.738   5.4032  300.336   13.315  ?   298.176   15.413  306.688   26.430  210.032   5.4712  211.443   9.3191 -1.411606 10.80645     ? 
1 1 1   10   27   12 o   95.538   5.8767   60.790   6.8785  ?    58.593   8.1398   66.279   12.865   92.932   6.5301   98.144   9.7725 -5.211372 11.75347     ? 
1 1 1   10   27   13 o   39.849   7.6233   11.518   4.0637  ?    12.172   4.9984   10.243   6.9792   41.312   9.2506   38.386   12.120 2.925880 15.24664     ? 
1 1 1   10   27   14 o   30.238   7.4432   5.1344   3.4832  ?    3.8886   4.1755   7.9852   6.3161   25.875   9.3614   34.601   11.574 -8.726591 14.88635     ? 
1 1 1   10   27   15 o   77.144   6.0248   41.989   5.8117  ?    44.422   7.1696   37.327   9.9241   80.837   6.6125   73.451   10.073 7.385864 12.04969     ? 
1 1 1   10   27   16 o   81.230   5.4605   45.085   5.9390  ?    44.166   8.6030   45.921   8.2090   80.391   7.9785   82.069   7.4573 -1.678658 10.92100     ? 
1 1 1   10   27   17 o  250.746   5.3160  431.999   17.598  ?   409.384   26.984  448.735   23.213  244.579   8.2256  256.914   6.7364 -12.33492 10.63199     ? 
1 1 1   10   27   18 o  183.239   5.2778  230.542   12.724  ?   222.839   19.842  235.923   16.582  180.278   8.2059  186.200   6.6395 -5.922104 10.55555     ? 
1 1 1   10   27   19 o  209.807   5.6474  302.528   15.876  ?   292.508   22.713  312.100   22.199  206.269   8.2093  213.345   7.7576 -7.075989 11.29485     ? 
1 1 1   10   27   20 o  133.827   5.9789  123.588   10.684  ?   108.626   14.851  139.636   15.381  125.258   8.8395  142.396   8.0531 -17.13777 11.95780     ? 
1 1 1   10   27   21 o   94.605   6.5132   62.707   8.1986  ?    69.099   11.357   55.750   11.848   99.938   8.4723   89.271   9.8948 10.66696 13.02640     ? 
1 1 1   10   27   22 o  246.703   5.6174  419.620   18.582  ?   421.749   26.645  417.604   25.928  247.235   8.0348  246.172   7.8525 1.063095 11.23475     ? 
1 1 1   10   27   23 o  159.597   5.6024  175.876   11.985  ?   180.191   17.340  171.930   16.583  161.418   8.0091  157.776   7.8359 3.641663 11.20477     ? 
1 1 1   10   27   24 o   46.547   8.0184   15.774   4.8994  ?    18.470   7.7115   13.949   6.3444   49.709   11.751   43.386   10.913 6.323170 16.03673     ? 
1 1 1   10   27   25 o  120.772   5.7886  101.596   9.3587  ?   103.620   13.721   99.835   12.798  121.773   8.4006  119.771   7.9662 2.001617 11.57715     ? 
1 1 1   10   27   26 o   39.132   8.0302   10.718   4.5365  ?    15.600   7.0303   7.2352   5.9383   45.639   11.492   32.626   11.219 13.01303 16.06037     ? 
1 1 1   10   27   27 o   88.943   6.0614   55.735   7.1701  ?    60.050   9.8100   50.786   10.506   92.954   7.8682   84.931   9.2224 8.023773 12.12271     ? 
1 1 1   10   27   28 o   85.156   5.7505   50.881   6.5393  ?    45.299   9.1945   56.594   9.3023   80.234   8.5437   90.079   7.6991 -9.845390 11.50091     ? 
1 1 1   10   27   29 o   21.382   6.7677  -4.3431   4.1860  ?   -9.2913   5.5365   2.2603   6.3958   16.205   7.8950   26.558   10.994 -10.35313 13.53533     ? 
1 1 1   10   27   30 o   75.858   10.270   45.486   10.121  ?    27.632   13.835   66.039   14.844   57.228   16.874   94.488   11.713 -37.26053 20.54055     ? 
1 1 1   10   27   31 o   42.436   9.7186   12.589   6.4141  ?    20.951   10.369   7.4063   8.1635   50.800   14.501   34.072   12.943 16.72820 19.43715     ? 
1 1 1   10   27   32 o   94.725   7.1520   62.915   8.5723  ?    77.644   15.391   56.291   10.321  101.183   11.340   88.267   8.7180 12.91592 14.30409     ? 
1 1 1   10   27   33 o  109.969   6.0452   84.825   8.7809  ?    70.447   11.344  106.320   13.870   98.672   8.5711  121.265   8.5272 -22.59243 12.09039     ? 
1 1 1   10   27   34 o   83.718   6.3484   51.284   7.0158  ?    40.390   9.5585   64.007   10.330   73.512   9.6941   93.924   8.1997 -20.41198 12.69689     ? 
1 1 1   10   27   35 o   25.352   7.2655   1.1095   4.2149  ?    7.3479   6.2436  -4.1140   5.7132   31.542   11.442   19.163   8.9573 12.37907 14.53109     ? 
1 1 1   10   27   36 o   41.770   8.7170   14.779   5.2117  ?    15.055   7.6480   14.539   7.1211   41.967   12.587   41.572   12.063 0.3949509 17.43396     ? 
1 1 1   10   27   37 o   49.453   8.2224   21.357   5.7737  ?    12.698   8.2378   29.718   8.0945   37.431   13.193   61.474   9.8168 -24.04298 16.44484     ? 
1 1 1   10   28    0 o  116.913   7.0781   96.091   10.665  ?   102.165   14.045   87.820   16.390  121.910   8.6909  111.915   11.174 -0.000000 0.000000     ? 
1 1 1   10   28    1 o   36.330   6.8648   9.2889   3.4671  ?    6.9051   4.8028   11.883   5.0103   31.825   10.055   40.835   9.3492 -9.010012 13.72954     ? 
1 1 1   10   28    2 o   77.993   5.0640   41.346   5.2968  ?    40.671   7.4156   42.048   7.5685   77.346   7.1480   78.641   7.1753 -1.294891 10.12809     ? 
1 1 1   10   28    3 o   68.191   6.7051   32.199   5.8873  ?    32.907   7.4120   30.988   9.6906   69.455   7.9562   66.928   10.795 2.527328 13.41015     ? 
1 1 1   10   28    4 o  253.951   5.1805  436.707   17.456  ?   424.598   22.925  453.418   26.930  250.020   6.8362  257.882   7.7856 -7.861542 10.36091     ? 
1 1 1   10   28    5 o  120.861   6.0777  102.751   8.5047  ?   105.720   9.8941   94.350   16.643  124.945   5.9038  116.777   10.625 8.167969 12.15541     ? 
1 1 1   10   28    6 o   33.584   6.2391   8.8969   3.3813  ?    12.813   3.9693  -1.4646   6.4562   43.420   6.8155   23.747   10.452 19.67259 12.47818     ? 
1 1 1   10   28    7 o  174.711   5.6208  212.400   11.810  ?   217.569   14.012  199.721   21.945  179.202   5.8295  170.219   9.6119 8.982132 11.24156     ? 
1 1 1   10   28    8 o   40.461   7.1519   13.186   3.8911  ?    15.911   4.5201   5.3861   7.6470   48.346   6.9704   32.577   12.490 15.76962 14.30374     ? 
1 1 1   10   28    9 o   67.918   6.9178   34.721   5.0368  ?    37.033   5.8209   27.832   10.048   73.911   5.8716   61.924   12.528 11.98718 13.83557     ? 
1 1 1   10   28   10 o   78.720   6.3993   44.626   5.6733  ?    46.575   6.5480   38.760   11.362   82.892   5.8894   74.547   11.363 8.344185 12.79870     ? 
1 1 1   10   28   11 o   97.594   8.9645   73.094   7.4012  ?    75.195   7.9831   60.245   19.746  105.385   5.6477   89.803   17.016 15.58229 17.92898     ? 
1 1 1   10   28   12 o   32.917   8.5393   6.5559   3.7352  ?    7.2370   3.9275   0.1066   12.085   31.988   8.8533   33.846   14.605 -1.858528 17.07855     ? 
1 1 1   10   28   13 o  211.563   5.7553  306.759   14.590  ?   307.327   17.169  305.284   27.679  212.881   6.0130  210.245   9.8151 2.636368 11.51056     ? 
1 1 1   10   28   14 o   90.455   7.0179   57.049   7.7594  ?    57.605   9.2782   55.754   14.153   91.808   7.5346   89.102   11.842 2.705719 14.03580     ? 
1 1 1   10   28   15 o  165.834   5.6958  182.801   11.368  ?   175.508   13.283  202.758   21.974  160.653   6.1644  171.016   9.5795 -10.36290 11.39154     ? 
1 1 1   10   28   16 o   75.170   6.7506   40.007   6.6485  ?    31.321   9.5881   48.051   9.2271   66.823   10.697   83.516   8.2369 -16.69298 13.50118     ? 
1 1 1   10   28   17 o   73.493   6.6440   38.670   6.3378  ?    29.450   9.3088   46.637   8.6531   64.679   10.730   82.307   7.8381 -17.62777 13.28790     ? 
1 1 1   10   28   18 o   50.395   8.3284   18.259   5.6414  ?    26.167   8.4845   11.992   7.5529   60.097   10.928   40.692   12.571 19.40456 16.65671     ? 
1 1 1   10   28   19 o  174.125   5.2754  208.327   12.197  ?   207.669   16.143  209.201   18.618  174.107   6.9128  174.144   7.9709 -0.3761292E-01 10.55088     ? 
1 1 1   10   28   20 o   98.596   5.9595   67.621   7.7205  ?    68.296   10.004   66.626   12.140   99.554   7.4918   97.638   9.2702 1.916374 11.91903     ? 
1 1 1   10   28   21 o   24.244   6.9571   1.7846   3.5599  ?    3.4607   5.2446   0.3524   4.8478   26.525   10.297   21.963   9.3583 4.562159 13.91423     ? 
1 1 1   10   28   22 o   45.703   7.6738   15.523   4.6356  ?    16.162   6.5530   14.883   6.5586   46.703   10.692   44.702   11.011 2.001068 15.34757     ? 
1 1 1   10   28   23 o   79.027   5.7320   43.630   6.0586  ?    40.694   8.6657   46.438   8.4738   76.283   8.4694   81.771   7.7260 -5.487953 11.46398     ? 
1 1 1   10   28   24 o   75.468   6.1068   39.628   6.1576  ?    42.175   9.2116   37.571   8.2791   77.569   8.8537   73.366   8.4132 4.202118 12.21350     ? 
1 1 1   10   28   25 o   82.393   6.0445   47.834   6.6149  ?    45.516   9.9139   49.695   8.8809   80.299   9.2047   84.486   7.8369 -4.187828 12.08900     ? 
1 1 1   10   28   26 o  135.694   5.6827  129.150   10.341  ?   131.866   14.664  126.463   14.586  137.161   7.9709  134.226   8.1016 2.935074 11.36534     ? 
1 1 1   10   28   27 o  150.712   5.4458  157.985   10.964  ?   147.790   14.721  170.686   16.431  145.413   7.5478  156.011   7.8522 -10.59853 10.89153     ? 
1 1 1   10   28   28 o  138.327   6.4620  133.930   11.878  ?   114.364   15.673  160.335   18.207  126.588   9.2306  150.066   9.0457 -23.47797 12.92392     ? 
1 1 1   10   28   29 o   37.400   8.5452   10.596   4.8959  ?    9.5935   7.3326   11.402   6.5765   36.171   12.466   38.629   11.691 -2.458008 17.09043     ? 
1 1 1   10   28   30 o   56.649   8.2322   25.331   6.0934  ?    21.693   9.1511   28.229   8.1672   51.467   13.194   61.831   9.8479 -10.36453 16.46430     ? 
1 1 1   10   28   31 o   51.517   10.412   22.529   7.4068  ?    23.903   12.078   21.701   9.3770   51.887   15.874   51.147   13.479 0.7400398 20.82475     ? 
1 1 1   10   28   32 o   30.044   8.5637   5.1222   5.1822  ?    5.3277   8.5225   5.0016   6.5276   31.137   12.769   28.951   11.414 2.186756 17.12742     ? 
1 1 1   10   28   33 o   71.307   7.2718   38.948   6.8037  ?    39.542   8.8477   38.089   10.643   72.964   9.0406   69.650   11.392 3.313705 14.54363     ? 
1 1 1   10   28   34 o   70.673   6.7778   38.030   6.3646  ?    42.227   8.8569   33.548   9.1522   75.397   8.7580   65.948   10.347 9.449310 13.55561     ? 
1 1 1   10   28   35 o   24.760   7.5726   0.9954   4.6992  ?    5.0263   7.0417  -2.2409   6.3097   28.398   11.622   21.122   9.7111 7.275713 15.14526     ? 
1 1 1   10   29    0 o  104.462   7.3011   74.473   9.8580  ?    88.797   15.615   64.981   12.711  112.733   10.539   96.192   10.107 0.000000 0.000000     ? 
1 1 1   10   29    1 o  115.375   4.8336   90.546   7.4769  ?    93.200   10.547   87.864   10.601  117.103   6.7148  113.647   6.9547 3.456436 9.667252     ? 
1 1 1   10   29    2 o   62.599   6.6668   28.303   5.1850  ?    31.383   6.6590   23.560   8.2634   67.869   7.3149   57.328   11.148 10.54059 13.33356     ? 
1 1 1   10   29    3 o   42.579   7.0100   14.128   4.1484  ?    18.947   5.2470   6.0940   6.7749   52.722   7.4199   32.436   11.896 20.28535 14.01991     ? 
1 1 1   10   29    4 o   89.913   5.8534   55.711   6.9871  ?    58.539   9.3942   52.209   10.453   92.635   7.5607   87.191   8.9379 5.443840 11.70683     ? 
1 1 1   10   29    5 o  159.397   5.8528  177.639   10.956  ?   181.924   12.821  166.044   21.090  163.855   5.8337  154.940   10.148 8.915359 11.70551     ? 
1 1 1   10   29    6 o   37.966   7.6008   10.228   3.8643  ?    10.351   4.6563   9.9560   6.9267   38.047   9.2205   37.885   12.086 0.1626854 15.20162     ? 
1 1 1   10   29    7 o   99.298   5.3438   67.453   6.9346  ?    67.832   8.8805   66.860   11.101   99.863   6.6299   98.732   8.3827 1.130775 10.68763     ? 
1 1 1   10   29    8 o   73.415   6.2495   36.774   5.4889  ?    36.366   6.4341   37.864   10.520   73.102   6.5619   73.728   10.638 -0.6255112 12.49906     ? 
1 1 1   10   29    9 o   77.563   6.5642   42.504   6.1851  ?    43.883   7.4101   39.335   11.231   80.208   6.8878   74.917   11.177 5.291763 13.12849     ? 
1 1 1   10   29   10 o  162.505   5.6402  187.396   10.511  ?   193.628   12.191  169.339   20.751  168.992   5.3782  156.019   9.9158 12.97321 11.28045     ? 
1 1 1   10   29   11 o   51.074   7.3577   19.678   4.2628  ?    20.770   4.9082   16.325   8.6001   55.164   6.6335   46.984   13.135 8.179737 14.71543     ? 
1 1 1   10   29   12 o   54.123   7.5252   21.711   4.6351  ?    22.506   5.3626   19.362   9.2164   57.339   6.9726   50.906   13.338 6.432961 15.05033     ? 
1 1 1   10   29   13 o   50.879   7.6426   17.723   4.6623  ?    16.148   5.4927   21.784   8.8190   47.536   8.9428   54.222   12.396 -6.686047 15.28516     ? 
1 1 1   10   29   14 o   74.865   6.0523   38.616   5.7974  ?    38.173   7.1818   39.445   9.8221   74.600   7.1775   75.129   9.7470 -0.5291901 12.10454     ? 
1 1 1   10   29   15 o  112.275   5.2990   85.655   7.7054  ?    82.844   9.6440   90.619   12.814  110.090   6.5310  114.460   8.3463 -4.369720 10.59791     ? 
1 1 1   10   29   16 o  216.262   5.2871  319.490   15.185  ?   304.681   19.931  339.978   23.443  210.648   7.0542  221.877   7.8772 -11.22964 10.57412     ? 
1 1 1   10   29   17 o  139.485   5.3987  133.767   9.9506  ?   138.732   15.573  130.341   12.936  141.332   8.2149  137.638   7.0070 3.694290 10.79735     ? 
1 1 1   10   29   18 o  162.777   6.2037  183.455   13.433  ?   170.273   17.681  201.452   20.660  156.194   8.4397  169.361   9.0947 -13.16698 12.40734     ? 
1 1 1   10   29   19 o   71.945   6.2400   36.681   5.9531  ?    40.150   8.1244   32.658   8.7480   75.948   7.9753   67.943   9.5993 8.005249 12.48006     ? 
1 1 1   10   29   20 o   72.445   7.2155   36.165   6.6512  ?    33.699   8.0970   41.280   11.663   69.345   8.7052   75.545   11.510 -6.199196 14.43109     ? 
1 1 1   10   29   21 o   81.548   5.6451   46.721   6.0915  ?    38.952   8.7321   54.086   8.5018   74.591   8.7279   88.505   7.1618 -13.91370 11.29011     ? 
1 1 1   10   29   22 o   27.914   7.5449   4.2214   3.9454  ?    3.2796   5.9406   4.9646   5.2773   27.229   10.840   28.599   10.497 -1.369549 15.08982     ? 
1 1 1   10   29   23 o   43.926   8.2171   14.605   4.9345  ?    16.586   7.1102   12.765   6.8536   46.796   11.427   41.057   11.811 5.738960 16.43417     ? 
1 1 1   10   29   24 o   44.692   8.0298   15.031   4.7716  ?    16.269   7.4092   14.153   6.2374   46.062   11.906   43.323   10.778 2.738392 16.05961     ? 
1 1 1   10   29   25 o  142.274   11.896  164.533   22.682  ?   157.955   32.051  171.132   32.104  138.847   17.210  145.702   16.427 -6.855118 23.79187     ? 
1 1 1   10   29   26 o   53.569   11.770   22.588   9.2172  ?    32.219   15.130   16.904   11.623   61.116   17.539   46.021   15.700 15.09473 23.53959     ? 
1 1 1   10   29   27 o   64.987   7.4311   30.667   6.3828  ?    28.096   8.2311   34.545   10.109   61.970   9.9027   68.003   11.082 -6.033649 14.86217     ? 
1 1 1   10   29   28 o   19.878   6.2648  -1.6025   3.5019  ?   -4.7851   5.2635   0.9251   4.6907   17.960   8.4586   21.796   9.2436 -3.835953 12.52967     ? 
1 1 1   10   29   29 o   29.771   8.4724   2.9053   5.3565  ?    9.8919   8.4814  -1.7307   6.9087   36.263   13.308   23.278   10.489 12.98573 16.94471     ? 
1 1 1   10   29   30 o   26.729   7.8276   2.8792   4.6429  ?    4.8984   6.6100   0.9129   6.5229   28.834   11.449   24.625   10.677 4.208675 15.65512     ? 
1 1 1   10   29   31 o   44.587   9.9521   17.639   6.5906  ?    15.703   11.481   18.590   8.0490   42.033   15.474   47.141   12.519 -5.108364 19.90427     ? 
1 1 1   10   29   32 o   30.548   8.3614   6.4274   4.8628  ?    6.1989   6.5719   6.7038   7.2291   30.026   11.563   31.070   12.081 -1.043947 16.72289     ? 
1 1 1   10   29   33 o   57.804   10.123   31.973   7.4709  ?    32.701   8.7147   29.954   14.511   64.284   10.107   51.324   17.542 12.96013 20.24521     ? 
1 1 1   10   30    0 f   68.786   9.5399   34.219   7.5744  ?    29.215   9.3455   43.801   12.931   61.609   12.826   75.964   14.126 -0.000000 0.000000     ? 
1 1 1   10   30    1 o   92.464   5.6603   57.348   6.9249  ?    49.174   8.9562   69.499   10.920   84.518   7.9004  100.409   8.1081 -15.89104 11.32065     ? 
1 1 1   10   30    2 o   71.181   6.0409   35.327   5.6063  ?    36.387   7.2052   33.701   8.9249   72.818   7.3770   69.543   9.5680 3.275269 12.08173     ? 
1 1 1   10   30    3 o   45.428   6.7256   14.220   3.8392  ?    12.462   4.7602   17.493   6.4939   41.688   8.7900   49.168   10.182 -7.480255 13.45121     ? 
1 1 1   10   30    4 o   38.998   7.6221   11.027   4.0415  ?    11.112   5.1099   10.884   6.6045   39.157   9.7630   38.838   11.708 0.3190536 15.24429     ? 
1 1 1   10   30    5 o   37.555   7.3447   10.299   3.8459  ?    11.508   5.1778   8.8108   5.7440   39.839   9.7655   35.271   10.973 4.568062 14.68939     ? 
1 1 1   10   30    6 o  126.096   5.1005  110.244   8.2280  ?   113.206   10.291  104.996   13.699  128.920   5.9514  123.271   8.2849 5.648994 10.20095     ? 
1 1 1   10   30    7 o   97.663   5.3024   65.108   6.6639  ?    63.972   8.2977   67.172   11.184   96.796   6.3911   98.531   8.4626 -1.734558 10.60479     ? 
1 1 1   10   30    8 o  163.392   5.4747  184.095   11.972  ?   189.467   16.552  178.202   17.336  166.062   7.4310  160.721   8.0418 5.340820 10.94944     ? 
1 1 1   10   30    9 o   47.578   7.8510   14.797   4.3721  ?    12.942   5.0060   20.762   8.9764   42.403   9.0758   52.753   12.813 -10.35002 15.70203     ? 
1 1 1   10   30   10 o  138.261   5.7249  136.001   9.0972  ?   140.117   10.557  124.133   17.927  143.548   5.4832  132.975   10.051 10.57295 11.44972     ? 
1 1 1   10   30   11 o   31.207   7.7003   6.3339   3.5884  ?    6.7273   4.0673   4.9525   7.6221   30.788   9.1667   31.625   12.375 -0.8368282 15.40068     ? 
1 1 1   10   30   12 o   15.006   5.2577  -2.0385   1.2084  ?   -2.0733   1.2361  -1.2895   5.7418   7.8238   3.7930   22.189   9.8074 -14.36507 10.51531     ? 
1 1 1   10   30   13 o   41.544   7.4970   10.251   3.7137  ?    7.7391   4.2142   18.980   7.8565   32.723   9.2114   50.365   11.831 -17.64193 14.99408     ? 
1 1 1   10   30   14 o   64.050   6.9231   30.713   5.2683  ?    33.178   6.4540   25.791   9.1202   69.368   6.9366   58.731   11.983 10.63770 13.84617     ? 
1 1 1   10   30   15 o  134.560   5.3682  124.830   9.5374  ?   121.293   12.369  130.019   14.979  132.582   6.9552  136.537   8.1790 -3.954376 10.73647     ? 
1 1 1   10   30   16 o   75.188   6.8019   38.931   6.2097  ?    37.512   7.3150   42.592   11.749   73.598   7.4102   76.778   11.408 -3.180481 13.60372     ? 
1 1 1   10   30   17 o   68.807   8.8619   25.080   6.6467  ?    18.587   7.2897   57.097   16.187   50.017   11.150   87.598   13.777 -37.58145 17.72374     ? 
1 1 1   10   30   18 o   36.347   8.6514   9.3681   5.0577  ?    7.0605   7.7160   11.106   6.6970   33.888   12.645   38.805   11.810 -4.917011 17.30274     ? 
1 1 1   10   30   19 o   35.202   8.3434   7.7999   4.6822  ?    4.5053   5.9590   13.116   7.5696   28.728   11.023   41.677   12.527 -12.94890 16.68676     ? 
1 1 1   10   30   20 o   64.893   7.5568   30.552   6.3956  ?    26.287   8.6104   35.801   9.5522   59.238   11.248   70.549   10.095 -11.31123 15.11366     ? 
1 1 1   10   30   21 o   94.637   5.7639   63.003   7.2448  ?    63.024   11.026   62.987   9.6107   94.336   8.7137   94.939   7.5473 -0.6025772 11.52781     ? 
1 1 1   10   30   22 f   39.035   9.6633   11.192   6.2646  ?    9.6837   9.4774   12.362   8.3485   37.676   14.023   40.394   13.299 -2.718006 19.32654     ? 
1 1 1   10   30   23 o   47.105   7.7748   16.900   4.8319  ?    15.110   6.9927   18.535   6.6844   44.407   11.609   49.803   10.345 -5.395348 15.54969     ? 
1 1 1   10   30   24 o   62.799   8.1195   30.615   6.4999  ?    34.465   8.5920   25.464   9.9388   69.139   9.2650   56.459   13.337 12.67986 16.23903     ? 
1 1 1   10   30   25 o  115.553   5.6395   94.985   8.7162  ?    88.071   11.809  103.261   12.919  110.998   7.9317  120.108   8.0191 -9.109787 11.27907     ? 
1 1 1   10   30   26 o   56.239   7.4342   24.058   5.4468  ?    23.542   8.1661   24.471   7.3106   54.767   11.483   57.710   9.4445 -2.942158 14.86832     ? 
1 1 1   10   30   27 o   34.870   8.4268   8.6653   4.6914  ?    12.888   7.6060   6.0722   5.9603   39.817   12.661   29.924   11.124 9.893587 16.85365     ? 
1 1 1   10   30   28 o   43.357   9.3842   16.701   6.1902  ?    11.498   10.352   19.597   7.7230   37.801   14.523   48.913   11.888 -11.11177 18.76833     ? 
1 1 1   10   30   29 o   20.030   6.3834  -2.5666   3.8378  ?   -7.4032   5.7638   1.2855   5.1439   17.298   8.3379   22.763   9.6681 -5.464567 12.76688     ? 
1 1 1   10   30   30 o   59.898   7.9275   28.948   6.1498  ?    29.336   8.1304   28.430   9.4016   61.787   9.8104   58.008   12.455 3.779572 15.85505     ? 
1 1 1   10   30   31 o   40.879   8.5892   14.615   5.6135  ?    6.9067   7.9509   22.276   7.9265   30.856   12.452   50.902   11.834 -20.04604 17.17840     ? 
1 1 1   10   31    0 o   78.489   10.821   47.655   10.109  ?    46.816   13.671   48.667   15.017   78.189   14.502   78.790   16.064 0.000000 0.000000     ? 
1 1 1   10   31    1 o   48.491   7.7673   17.378   4.8477  ?    17.565   6.2120   17.087   7.7527   49.199   9.7579   47.783   12.088 1.416870 15.53468     ? 
1 1 1   10   31    2 f  114.113   4.8898   89.592   7.4797  ?    92.637   10.539   86.502   10.617  116.127   6.7665  112.098   7.0610 4.029221 9.779676     ? 
1 1 1   10   31    3 o   50.658   7.4055   19.477   4.7800  ?    22.205   6.0674   15.012   7.7608   56.577   7.9953   44.739   12.467 11.83787 14.81092     ? 
1 1 1   10   31    4 o  145.113   4.8000  144.797   9.3412  ?   145.923   13.123  143.641   13.300  145.724   6.7140  144.502   6.8618 1.221451 9.600086     ? 
1 1 1   10   31    5 o  113.236   5.2411   89.016   7.8790  ?    91.706   10.526   85.588   11.882  115.458   6.7969  111.013   7.9798 4.444359 10.48214     ? 
1 1 1   10   31    6 o   22.178   6.4217  -0.3540   2.4946  ?   -1.6346   2.7556   5.4605   5.8717   14.316   6.5197   30.040   11.066 -15.72392 12.84336     ? 
1 1 1   10   31    7 o   32.664   7.4496   7.7675   3.6644  ?    8.9833   4.3212   4.6550   6.9138   35.113   9.1005   30.216   11.797 4.896883 14.89911     ? 
1 1 1   10   31    8 o   46.677   8.1690   16.064   5.0082  ?    14.870   6.4483   17.878   7.9508   44.722   10.859   48.632   12.207 -3.910053 16.33794     ? 
1 1 1   10   31    9 o   65.610   6.5627   27.381   5.4079  ?    22.412   6.4156   39.579   10.051   56.614   8.4487   74.606   10.045 -17.99179 13.12535     ? 
1 1 1   10   31   10 o   62.452   7.5678   29.011   5.4205  ?    29.854   6.3748   26.809   10.299   65.700   7.2339   59.204   13.295 6.495892 15.13557     ? 
1 1 1   10   31   11 o  148.416   5.7265  155.352   9.8085  ?   157.397   11.357  149.349   19.457  151.813   5.5774  145.018   10.003 6.794800 11.45300     ? 
1 1 1   10   31   12 o   56.613   7.6453   22.750   5.0270  ?    22.107   5.8432   24.581   9.8617   56.453   7.7168   56.773   13.200 -0.3201904 15.29051     ? 
1 1 1   10   31   13 o  123.306   5.8756  105.424   8.8681  ?   104.499   10.568  107.626   16.306  123.372   6.3861  123.240   9.8644 0.1322708 11.75115     ? 
1 1 1   10   31   14 o   39.844   8.3320   11.230   4.4371  ?    10.383   5.2527   13.341   8.2910   37.531   10.178   42.157   13.195 -4.625553 16.66397     ? 
1 1 1   10   31   15 o   82.295   6.4317   46.212   6.8053  ?    42.241   8.3588   54.018   11.720   77.718   8.0186   86.871   10.058 -9.152946 12.86331     ? 
1 1 1   10   31   16 o   72.450   6.8056   37.688   6.5232  ?    38.642   8.6323   36.416   9.9600   73.933   8.7048   70.966   10.464 2.967079 13.61111     ? 
1 1 1   10   31   17 o   35.872   9.5659   6.0023   5.5151  ?    3.3255   6.2841   14.976   11.506   27.571   11.090   44.173   15.590 -16.60215 19.13173     ? 
1 1 1   10   31   18 o  117.978   6.1000   98.127   9.6321  ?    90.403   13.179  106.984   14.113  112.963   8.6978  122.993   8.5550 -10.03065 12.19998     ? 
1 1 1   10   31   19 o  135.167   8.6535  137.367   15.145  ?    98.378   21.081  178.946   21.771  113.175   13.888  157.158   10.328 -43.98227 17.30691     ? 
1 1 1   10   31   20 o   40.168   7.6705   11.386   4.7380  ?    20.241   6.9981   3.8912   6.4380   52.012   10.395   28.325   11.282 23.68666 15.34096     ? 
1 1 1   10   31   21 o   62.990   7.4419   29.767   5.9441  ?    20.235   8.1542   40.576   8.6833   50.721   12.146   75.259   8.6020 -24.53795 14.88382     ? 
1 1 1   10   31   22 o   78.217   6.4036   44.102   6.5838  ?    33.544   8.8807   56.984   9.8102   67.371   9.8276   89.062   8.2122 -21.69077 12.80713     ? 
1 1 1   10   31   23 o   85.201   6.1680   52.658   7.0227  ?    52.721   9.5489   52.584   10.364   85.545   8.3222   84.858   9.1059 0.6872406 12.33592     ? 
1 1 1   10   31   24 o   94.575   5.6114   64.336   7.1075  ?    61.208   10.124   67.376   9.9808   92.096   8.1956   97.054   7.6671 -4.958290 11.22284     ? 
1 1 1   10   31   25 o   71.244   7.8842   40.599   7.0918  ?    32.792   10.578   46.972   9.5576   62.794   12.988   79.694   8.9413 -16.90045 15.76849     ? 
1 1 1   10   31   26 o   23.811   7.3577  -0.2233   4.6980  ?   -7.0848   7.9552   3.4512   5.8216   21.417   10.179   26.206   10.627 -4.788769 14.71538     ? 
1 1 1   10   31   27 o   74.433   7.8897   45.579   7.1804  ?    33.827   11.026   54.234   9.4620   62.870   13.480   85.997   8.2031 -23.12647 15.77940     ? 
1 1 1   10   31   28 o   65.945   6.9293   33.850   6.1239  ?    32.788   8.4498   35.024   8.8877   64.951   9.6992   66.939   9.8988 -1.987831 13.85859     ? 
1 1 1   10   32    0 o  116.753   8.6925   96.686   13.105  ?    89.078   17.012  107.791   20.554  111.421   11.676  122.084   12.880 0.000000 0.000000     ? 
1 1 1   10   32    1 o  142.002   5.7358  140.345   10.921  ?   145.391   15.534  135.414   15.356  144.590   8.0099  139.414   8.2122 5.176193 11.47168     ? 
1 1 1   10   32    2 o   35.130   7.7426   8.1572   4.5059  ?    2.1090   6.3934   14.126   6.3513   26.649   11.009   43.612   10.890 -16.96316 15.48527     ? 
1 1 1   10   32    3 o   44.517   6.9807   14.488   4.2336  ?    8.8514   5.9518   20.261   6.0232   35.138   11.202   53.895   8.3321 -18.75657 13.96135     ? 
1 1 1   10   32    4 o   92.933   5.2671   59.837   6.5586  ?    61.260   9.1439   58.328   9.4123   94.152   7.2407   91.713   7.6514 2.438789 10.53429     ? 
1 1 1   10   32    5 o   35.117   7.6268   8.9564   3.9364  ?    9.4492   5.2762   8.3377   5.9115   35.938   10.370   34.295   11.186 1.642735 15.25356     ? 
1 1 1   10   32    6 o  116.506   5.3112   94.918   8.2190  ?    85.041   12.034  103.553   11.252  110.453   8.1229  122.558   6.8449 -12.10574 10.62237     ? 
1 1 1   10   32    7 o   95.326   5.7686   63.591   7.1292  ?    64.073   9.0311   62.794   11.614   96.305   6.9914   94.347   9.1775 1.958229 11.53715     ? 
1 1 1   10   32    8 o  173.745   5.2616  208.331   12.140  ?   200.387   15.959  219.242   18.704  170.191   6.9911  177.298   7.8652 -7.107605 10.52319     ? 
1 1 1   10   32    9 o   56.393   7.0591   22.922   4.9055  ?    22.573   6.0022   23.623   8.5131   56.833   7.8738   55.953   11.719 0.8793564 14.11823     ? 
1 1 1   10   32   10 o   87.498   6.1699   52.691   6.6382  ?    50.605   7.8838   57.773   12.305   85.447   6.8788   89.549   10.245 -4.101837 12.33972     ? 
1 1 1   10   32   11 o   94.500   6.9832   70.171   7.5314  ?    78.533   8.9965   50.585   13.769  106.688   6.2868   82.312   12.471 24.37679 13.96637     ? 
1 1 1   10   32   12 o   66.422   8.1268   37.317   6.0494  ?    43.569   7.2618   23.138   10.935   79.250   6.8316   53.594   14.748 25.65524 16.25353     ? 
1 1 1   10   32   13 o  104.971   6.3392   79.772   8.0892  ?    82.118   9.7068   74.439   14.635  108.880   6.6467  101.062   10.796 7.817368 12.67834     ? 
1 1 1   10   32   14 o   62.513   20.351   40.596   35.798  ?    37.716   40.051   52.037   79.825   60.827   26.416   64.199   30.966 -3.371902 40.70269     ? 
1 1 1   10   32   15 o   81.437   7.6091   48.216   8.2302  ?    39.998   11.305   57.483   12.005   73.645   11.445   89.229   10.031 -15.58398 15.21829     ? 
1 1 1   10   32   16 o   78.519   8.5898   43.158   8.5033  ?    31.619   10.551   64.542   14.363   63.783   12.778   93.255   11.483 -29.47225 17.17964     ? 
1 1 1   10   32   17 o   71.743   9.9123   41.158   9.1370  ?    38.641   12.130   44.460   13.892   69.620   13.476   73.865   14.540 -4.245377 19.82461     ? 
1 1 1   10   32   18 o   32.238   8.3425   3.6190   4.6594  ?   -0.7509   5.4771   15.065   8.8642   21.611   9.5640   42.865   13.672 -21.25397 16.68504     ? 
1 1 1   10   32   19 o   69.800   7.8910   33.550   6.8495  ?    26.049   8.2039   50.811   12.445   58.054   10.937   81.547   11.378 -23.49298 15.78197     ? 
1 1 1   10   32   20 o   39.972   8.6888   12.916   5.1750  ?    14.680   6.9191   10.676   7.7963   42.907   11.700   37.036   12.849 5.871445 17.37755     ? 
1 1 1   10   32   21 o   83.261   6.4182   50.641   7.1228  ?    43.554   9.6775   59.018   10.522   76.675   9.4100   89.848   8.7309 -13.17381 12.83648     ? 
1 1 1   10   32   22 o   54.984   7.5527   24.248   5.3849  ?    16.254   7.7107   31.858   7.5236   44.088   12.477   65.881   8.5142 -21.79242 15.10544     ? 
1 1 1   10   32   23 o   80.985   6.9465   50.601   7.2466  ?    43.859   11.368   55.215   9.4050   74.844   11.325   87.126   8.0479 -12.28229 13.89294     ? 
1 1 1   10   32   24 o   65.325   7.7659   33.580   6.5020  ?    33.779   10.208   33.444   8.4341   64.010   12.337   66.639   9.4359 -2.628944 15.53186     ? 
1 1 1   10   32   25 o   24.913   7.3863   2.5255   4.1694  ?    3.9002   6.0852   1.3093   5.7240   26.512   10.822   23.314   10.056 3.198160 14.77251     ? 
1 1 1   10   32   26 o   58.426   8.0531   29.089   6.1725  ?    16.506   8.5425   42.835   8.9287   42.093   13.421   74.760   8.9042 -32.66702 16.10624     ? 
1 1 1   10   33    0 o   13.755   9.8400  -8.8545   1.9808  ?   -8.6590   2.0392 -12.1237   8.3382   13.755   9.8400   13.755   9.8400 -0.000000 0.000000     ? 
1 1 1   10   33    1 o   41.545   8.0092   12.203   4.6892  ?    7.7103   6.0525   18.948   7.4167   33.104   11.329   49.986   11.324 -16.88157 16.01844     ? 
1 1 1   10   33    2 f   63.005   7.7763   31.535   6.0286  ?    20.046   9.2499   40.019   7.9486   50.467   13.429   75.543   7.8447 -25.07585 15.55254     ? 
1 1 1   10   33    3 o  146.138   5.5250  152.287   10.523  ?   136.631   16.412  163.217   13.713  138.782   8.8168  153.494   6.6608 -14.71274 11.04999     ? 
1 1 1   10   33    4 o   34.904   7.5147   8.9007   3.8789  ?    7.0344   5.3794   10.922   5.5983   31.651   10.681   38.157   10.573 -6.506710 15.02937     ? 
1 1 1   10   33    5 o  140.482   4.9976  137.419   9.3882  ?   150.581   13.360  124.578   13.196  147.350   6.7595  133.615   7.3630 13.73520 9.995253     ? 
1 1 1   10   33    6 o   62.912   6.9576   28.469   5.8710  ?    28.322   8.2819   28.618   8.3239   62.748   9.8402   63.076   9.8388 -0.3279610 13.91513     ? 
1 1 1   10   33    7 o   62.617   8.0324   33.111   6.2244  ?    46.766   8.2110   14.662   9.5439   81.801   7.4836   43.432   14.215 38.36871 16.06481     ? 
1 1 1   10   33    8 o   96.383   7.2319   67.285   9.3116  ?    67.910   12.671   66.551   13.731   97.214   9.7172   95.552   10.713 1.662140 14.46372     ? 
1 1 1   10   33    9 o  115.197   6.0531   94.175   9.3333  ?    99.928   13.124   88.287   13.276  119.001   8.2221  111.392   8.8858 7.609451 12.10621     ? 
1 1 1   10   33   10 o   65.081   6.6276   30.039   5.5310  ?    29.124   6.8497   31.752   9.3761   64.283   7.9443   65.879   10.611 -1.596817 13.25524     ? 
1 1 1   10   33   11 o   44.700   8.3000   13.400   4.5584  ?    10.776   5.2657   21.247   9.1060   37.759   10.170   51.641   13.120 -13.88198 16.60001     ? 
1 1 1   10   33   12 o   33.918   8.2521   7.7243   4.1107  ?    6.7423   4.7707   10.555   8.1002   30.494   10.054   37.341   13.089 -6.847073 16.50421     ? 
1 1 1   10   33   13 o   43.876   8.5002   15.800   5.0074  ?    16.926   5.9872   13.177   9.1343   47.269   9.7664   40.482   13.915 6.786713 17.00050     ? 
1 1 1   10   33   14 o  162.619   8.8442  213.809   16.330  ?   223.252   19.114  188.290   31.422  176.357   8.0802  148.880   15.735 27.47707 17.68837     ? 
1 1 1   10   33   15 o   69.267   9.9620   43.699   7.5689  ?    47.305   8.6128   31.468   15.861   81.311   7.8971   57.224   18.292 24.08778 19.92404     ? 
1 1 1   10   33   16 o   60.329   10.734   37.531   8.3882  ?    41.356   9.1381   17.059   21.143   75.197   9.0601   45.462   19.462 29.73476 21.46737     ? 
1 1 1   10   33   17 o   37.216   8.3604   11.786   4.8684  ?    14.102   5.6024   4.6451   9.8387   42.670   9.9687   31.763   13.424 10.90664 16.72082     ? 
1 1 1   10   33   18 o   35.247   8.8359   9.9967   5.2411  ?    11.561   6.2122   6.1329   9.7626   37.862   11.342   32.633   13.552 5.228790 17.67175     ? 
1 1 1   10   33   19 o   32.427   6.9927   8.2327   4.2777  ?    13.819   5.1201  -4.6785   7.7842   42.407   9.2609   22.446   10.480 19.96107 13.98530     ? 
1 1 1   10   33   20 f   33.928   6.6371   8.4530   4.1896  ?   -3.6726   6.6089   16.600   5.4173   21.111   9.7883   46.745   8.9663 -25.63417 13.27429     ? 
1 1 1   10   33   21 o   49.193   8.0072   21.475   5.8723  ?    8.0727   8.9306   31.683   7.7942   33.365   13.289   65.021   8.9370 -31.65539 16.01446     ? 
1 1 1   10   33   22 o   26.888   7.7861   4.0829   4.5273  ?    1.6042   7.2627   5.6583   5.7898   25.502   11.159   28.273   10.862 -2.770603 15.57222     ? 
1 1 1   10   34    0 o   66.032   15.349   45.617   12.191  ?    38.865   21.950   48.629   14.661   55.074   26.129   76.990   16.114 0.000000 0.000000     ? 
1 1 1   10   34    1 o   41.043   8.5494   13.446   4.9628  ?    12.429   8.1905   14.036   6.2384   39.594   13.179   42.493   10.894 -2.898621 17.09882     ? 
1 1 1   10   34    2 o   35.510   8.0163   9.2498   4.5214  ?    13.653   6.5526   5.2476   6.2469   41.685   11.394   29.336   11.279 12.34891 16.03267     ? 
1 1 1   10   34    3 o  115.509   6.9842   99.113   10.434  ?    95.708   16.892  101.213   13.268  112.370   11.208  118.649   8.3368 -6.279709 13.96842     ? 
1 1 1   10   34    4 o   85.967   7.7480   57.279   8.4328  ?    49.680   13.720   61.893   10.691   79.413   12.881   92.521   8.6147 -13.10810 15.49594     ? 
1 1 1   10   34    5 o  102.555   7.0425   77.819   9.3665  ?    78.602   15.265   77.346   11.862  101.677   11.193  103.433   8.5502 -1.756226 14.08496     ? 
1 1 1   10   34    6 o  131.891   6.0010  125.924   10.593  ?   120.343   15.229  131.155   14.744  128.670   8.8240  135.111   8.1356 -6.441666 12.00210     ? 
1 1 1   10   34    7 o   58.657   7.4781   25.337   5.5803  ?    22.964   6.9814   29.534   9.2861   55.975   9.2987   61.338   11.714 -5.363037 14.95625     ? 
1 1 1   10   34    8 o   49.432   8.4200   21.615   5.8413  ?    27.079   7.1451   10.604   10.143   61.102   8.7182   37.763   14.407 23.33939 16.83990     ? 
1 1 1   10   34    9 o   60.216   8.4970   30.572   5.8932  ?    33.072   6.9011   23.838   11.325   68.152   7.5495   52.280   15.225 15.87182 16.99395     ? 
1 1 1   10   34   10 o   55.081   8.7094   26.559   5.8886  ?    29.594   6.9063   18.477   11.271   64.174   8.0235   45.989   15.461 18.18421 17.41883     ? 
1 1 1   10   34   11 o   93.120   7.1517   66.275   7.9818  ?    68.307   9.5337   61.514   14.595   97.962   7.2557   88.277   12.326 9.685661 14.30340     ? 
1 1 1   10   34   12 o  119.271   7.5970  101.329   8.8213  ?    97.774   9.5875  120.938   22.519  118.072   6.0539  120.471   13.936 -2.398842 15.19403     ? 
1 1 1   10   34   13 o   76.680   9.9006   50.690   8.3711  ?    51.945   9.6770   46.959   16.686   84.064   8.5824   69.296   17.845 14.76732 19.80125     ? 
1 1 1   10   34   14 f   77.012   9.9360   51.599   7.8638  ?    52.791   8.8473   47.114   17.162   85.431   7.7209   68.594   18.311 16.83769 19.87203     ? 
1 1 1   10   34   15 o   27.226   8.1516   2.5956   5.2701  ?    6.2191   5.7599 -16.0348   13.060   29.703   10.957   24.749   12.072 4.954168 16.30312     ? 
1 1 1   10   34   16 o   83.494   6.5292   50.058   6.4123  ?    47.755   7.4170   56.875   12.759   81.872   6.7541   85.116   11.176 -3.243828 13.05838     ? 
1 1 1   10   34   17 o   38.025   9.0797   12.275   5.4536  ?    11.209   7.2073   13.703   8.3416   36.517   12.363   39.533   13.301 -3.015938 18.15949     ? 
1 1 1   10   34   18 o   90.069   7.0356   63.826   8.4606  ?    67.443   11.726   59.898   12.220   93.505   9.3494   86.633   10.516 6.872047 14.07117     ? 
1 1 1   10   35    0 f   87.979   10.190   65.676   9.4876  ?    77.183   12.044   46.860   15.401  103.705   8.8049   72.253   18.380 -0.000000 0.000000     ? 
1 1 1   10   35    1 o   63.094   6.3126   29.742   5.1968  ?    27.910   8.1606   30.991   6.7402   60.668   10.029   65.521   7.6696 -4.853073 12.62518     ? 
1 1 1   10   35    2 o   65.920   6.6193   31.418   5.5560  ?    43.735   8.7696   23.160   7.1811   77.226   8.4662   54.614   10.177 22.61180 13.23853     ? 
1 1 1   10   35    3 o   89.986   6.7530   60.912   7.9543  ?    59.945   12.563   61.558   10.276   88.261   10.612   91.710   8.3541 -3.448112 13.50608     ? 
1 1 1   10   35    4 o   92.934   5.7922   63.480   7.1533  ?    57.067   10.420   69.196   9.8374   87.837   8.8446   98.032   7.4815 -10.19495 11.58443     ? 
1 1 1   10   35    5 o   55.627   8.1852   24.965   5.7952  ?    23.819   9.5793   25.626   7.2782   52.662   13.499   58.591   9.2612 -5.929031 16.37038     ? 
1 1 1   10   35    6 o   42.917   8.4996   15.704   5.1497  ?    12.330   8.4255   17.717   6.5064   38.469   13.356   47.365   10.516 -8.896267 16.99912     ? 
1 1 1   10   35    7 o   65.706   7.1854   31.854   6.1305  ?    37.048   10.273   28.981   7.6401   68.980   11.103   62.431   9.1237 6.549015 14.37075     ? 
1 1 1   10   35    8 o   52.648   9.9021   21.749   6.3035  ?    30.068   13.055   19.219   7.1982   56.387   16.325   48.909   11.212 7.478020 19.80413     ? 
1 1 1   10   35    9 o   18.872   5.9865  -3.9148   3.6062  ?    2.1330   4.7281 -12.3265   5.5761   23.052   9.4890   14.693   7.3014 8.358594 11.97291     ? 
1 1 1   10   35   10 f   32.723   8.6019   7.8687   5.1327  ?    10.497   7.3066   5.3079   7.2118   35.881   12.439   29.565   11.884 6.316223 17.20370     ? 
1 1 1   10   35   11 o   29.685   8.2257   5.9342   4.7908  ?    6.9862   6.3154   4.5082   7.3528   30.722   11.445   28.648   11.818 2.073246 16.45137     ? 
1 1 1   10   35   12 o   92.905   7.5310   68.505   9.3001  ?    67.576   12.367   69.715   14.109   93.178   9.8954   92.633   11.355 0.5449753 15.06196     ? 
1 1 1   10   35   13 o   67.779   8.2701   36.142   7.1325  ?    25.858   9.0315   53.185   11.627   54.238   12.647   81.319   10.660 -27.08123 16.54025     ? 
1 1 1   10   36    0 o   24.925   11.069   2.6603   5.5817  ?    15.331   14.033   0.2791   6.0836   33.157   19.251   16.694   10.933 0.000000 0.000000     ? 
1 1 1   10   36    1 o   36.832   8.0350   11.259   4.5382  ?    7.3555   6.2030   15.754   6.6571   30.658   11.358   43.006   11.368 -12.34850 16.06993     ? 
1 1 1   10   36    2 o   71.014   6.5179   38.914   6.2013  ?    39.202   8.6023   38.603   8.9479   71.539   8.9649   70.490   9.4639 1.049530 13.03590     ? 
1 1 1   10   36    3 o   61.729   7.4394   30.996   5.9328  ?    28.476   8.8199   33.078   8.0178   57.912   11.756   65.545   9.1199 -7.632782 14.87876     ? 
1 1 1   10   36    4 o   38.835   8.6933   13.411   5.1230  ?    11.668   7.4013   15.015   7.0983   36.357   12.524   41.312   12.060 -4.955173 17.38653     ? 
1 1 1   10   36    5 o   80.816   6.4652   48.936   6.8946  ?    39.302   8.9814   62.758   10.758   71.083   9.4201   90.550   8.8577 -19.46629 12.93047     ? 
1 1 1   11    0    1 o  719.001   9.7610  3478.49   94.055  270.000  3502.05  133.295  3455.13  132.734  721.431   13.786  716.571   13.822 0.000000 0.000000  1.00 
1 1 1   11    0    2 o  664.760   11.369  2963.20   95.377  180.000  3020.74  166.088  2934.89  116.501  669.043   18.540  660.476   13.162 -0.000000 0.000000  1.00 
1 1 1   11    0    3 o  335.320   9.8439  759.620   44.101  270.000  761.979   62.323  757.253   62.412  335.849   13.889  334.790   13.954 0.000000 0.000000  0.96 
1 1 1   11    0    4 o  498.382   11.327  1675.52   75.535  180.000  1639.42  106.232  1712.43  107.423  492.921   16.107  503.843   15.932 0.000000 0.000000  0.99 
1 1 1   11    0    5 o  132.117   9.0590  120.535   15.706   90.000  121.855   22.261  119.227   22.163  132.872   12.761  131.362   12.862 -0.000000 0.000000  0.04 
1 1 1   11    0    6 o  575.741   10.481  2217.72   76.272  360.000  2279.13  132.625  2187.38   93.232  581.252   17.044  570.230   12.202 0.000000 0.000000  0.94 
1 1 1   11    0    7 o  263.210   8.0719  465.726   26.802  270.000  461.256   32.835  474.651   46.394  261.618   9.3845  264.802   13.136 0.000000 0.000000  0.63 
1 1 1   11    0    8 o  154.682   6.3766  162.252   13.123  180.000  157.764   18.521  166.776   18.597  152.491   9.1302  156.873   8.9041 0.000000 0.000000  0.47 
1 1 1   11    0    9 o   51.296   8.9544   20.942   5.3353  270.000   15.994   7.5084   25.988   7.5825   42.910   14.562   59.681   10.424 -0.000000 0.000000  0.42 
1 1 1   11    0   10 o  300.820   6.8137  609.276   27.427   0.0000  618.385   38.856  600.231   38.720  303.074   9.5800  298.565   9.6918 -0.000000 0.000000  0.11 
1 1 1   11    0   11 o  626.479   9.0137  2638.98   75.669  270.000  2616.59  106.783  2661.56  107.243  623.803   12.774  629.154   12.720 0.000000 0.000000  1.00 
1 1 1   11    0   12 o  567.727   8.5456  2167.03   65.007  180.000  2182.33   92.074  2151.83   91.794  569.730   12.061  565.724   12.110 -0.000000 0.000000  1.00 
1 1 1   11    0   13 o  172.432   6.4447  201.243   14.793  270.000  189.585   20.807  213.160   21.037  167.300   9.3390  177.564   8.8836 0.000000 0.000000  0.77 
1 1 1   11    0   14 o  354.024   7.1066  843.239   33.683  180.000  852.662   47.692  833.862   47.578  356.007   10.005  352.041   10.095 -0.000000 0.000000  1.00 
1 1 1   11    0   15 o  323.521   6.9797  704.424   30.223   90.000  709.670   42.807  699.209   42.677  324.728   9.8486  322.314   9.8929 0.000000 0.000000  0.24 
1 1 1   11    0   16 o  145.285   8.3657  147.253   14.811  360.000  137.120   25.968  152.137   18.031  140.816   14.071  149.754   9.0523 0.000000 0.000000  0.78 
1 1 1   11    0   17 o  674.824   13.346  3061.72  120.692   90.000  3061.72  120.692   0.0000   0.0000  674.824   13.346  674.824   13.346 -0.000000 0.000000  1.00 
1 1 1   11    0   18 f  318.794   6.9897  684.043   29.822  180.000  685.008   42.074  683.069   42.276  319.024   9.8538  318.564   9.9158 -0.000000 0.000000  0.98 
1 1 1   11    0   19 o  224.046   9.5125  341.495   28.280  270.000  319.824   40.368  362.380   39.630  216.861   14.012  231.232   12.869 -0.000000 0.000000  1.00 
1 1 1   11    0   20 o  378.463   9.0563  977.383   43.157   0.0000  928.793   73.900  1002.53   53.164  370.883   14.910  386.043   10.284 0.000000 0.000000  1.00 
1 1 1   11    0   21 o  217.421   8.1863  321.224   22.306   90.000  316.836   38.582  323.426   27.337  215.926   13.441  218.916   9.3489 0.000000 0.000000  1.00 
1 1 1   11    0   22 o  504.183   8.2007  1709.75   55.391  180.000  1705.22   78.376  1714.27   78.294  503.512   11.619  504.854   11.576 0.000000 0.000000  1.00 
1 1 1   11    0   23 o   75.362   18.220   49.614   16.534   90.000   49.827   23.651   49.410   23.124   75.404   25.979   75.320   25.553 0.000000 0.000000  0.65 
1 1 1   11    0   24 o  452.339   7.8058  1376.67   47.295   0.0000  1384.90   66.855  1368.42   66.915  453.700   11.001  450.978   11.077 -0.000000 0.000000  1.00 
1 1 1   11    0   25 o  228.933   6.7875  353.708   20.756  270.000  362.144   29.540  345.483   29.170  231.651   9.5439  226.215   9.6538 0.000000 0.000000  0.88 
1 1 1   11    0   26 o  849.459   17.751  4974.73  189.877  180.000  4640.54  323.554  5150.28  234.504  825.605   29.302  873.314   20.043 -0.000000 0.000000  1.00 
1 1 1   11    0   27 o  425.945   7.6844  1221.36   43.834  270.000  1199.37   61.658  1243.83   62.329  422.056   10.908  429.835   10.826 -0.000000 0.000000  1.00 
1 1 1   11    0   28 o  718.078   9.8764  3473.42   95.044  180.000  3470.23  134.186  3476.63  134.639  717.751   13.950  718.406   13.985 -0.000000 0.000000  1.00 
1 1 1   11    0   29 o  502.292   8.2053  1699.46   55.213   90.000  1707.10   77.960  1691.76   78.208  503.436   11.559  501.148   11.649 -0.000000 0.000000  1.00 
1 1 1   11    0   30 o   82.231   11.619   50.790   10.611  360.000   50.048   18.317   51.164   13.017   79.755   19.785   84.706   12.190 0.000000 0.000000  0.57 
1 1 1   11    0   31 o  152.775   7.0097  158.880   14.218  ?   158.086   19.772  159.730   20.460  152.410   9.7636  153.141   10.060 -0.000000 0.000000     ? 
1 1 1   11    0   32 o  382.051   10.488  984.518   53.656  ?    0.0000   0.0000  984.518   53.656  382.051   10.488  382.051   10.488 0.000000 0.000000     ? 
1 1 1   11    0   33 o  262.030   6.9574  463.906   24.371  ?   468.815   34.794  459.178   34.148  263.388   9.8805  260.673   9.7980 0.000000 0.000000     ? 
1 1 1   11    0   34 o  171.307   8.6245  199.663   18.457  ?   196.959   22.572  205.121   32.064  170.142   9.9692  172.472   14.076 0.000000 0.000000     ? 
1 1 1   11    0   35 o   16.906   8.1819  -5.1856   5.4509  ?   -6.8910   6.8016  -2.1239   9.1134   13.966   9.7700   19.847   13.127 -0.000000 0.000000     ? 
1 1 1   11    0   36 o   14.476   7.0573  -7.7446   5.0485  ?   -0.5233   6.1519 -22.6378   8.8346   17.070   11.114   11.882   8.7009 -0.000000 0.000000     ? 
1 1 1   11    0   37 o  204.983   8.3033  283.847   21.733  ?   276.104   26.998  298.102   36.632  201.517   10.045  208.449   13.224 0.000000 0.000000     ? 
1 1 1   11    0   38 o  164.649   8.4078  184.344   17.720  ?   194.894   29.408  178.330   22.204  167.855   13.252  161.444   10.351 -0.000000 0.000000     ? 
1 1 1   11    0   39 o  236.009   8.6251  384.707   25.447  ?   370.987   43.927  391.636   31.218  231.921   14.244  240.097   9.7302 0.000000 0.000000     ? 
1 1 1   11    0   40 o  120.621   7.5368  100.986   11.958  ?   101.795   16.535  100.099   17.313  121.258   10.340  119.983   10.968 -0.000000 0.000000     ? 
1 1 1   11    0   41 o  100.460   7.9813   71.029   10.370  ?    78.411   15.006   64.282   14.346  105.812   10.833   95.109   11.724 0.000000 0.000000     ? 
1 1 1   11    0   42 o   19.269   8.3833  -3.3683   5.2962  ?  -16.9144   8.0886   6.7981   7.0072   12.221   8.8748   26.318   14.225 0.000000 0.000000     ? 
1 1 1   11    0   43 o   31.936   10.913   9.4736   6.5382  ?    0.8998   9.8440   16.241   8.7459   22.530   14.435   41.343   16.372 0.000000 0.000000     ? 
1 1 1   11    0   44 o  139.771   7.5123  135.969   13.824  ?   143.227   19.019  127.840   20.129  144.085   9.9499  135.456   11.258 -0.000000 0.000000     ? 
1 1 1   11    0   45 o   46.513   15.128   19.846   9.2487  ?    16.686   10.663   29.445   18.583   40.419   18.277   52.607   24.111 -0.000000 0.000000     ? 
1 1 1   11    0   46 o   22.023   10.322  -1.5257   7.5367  ?   -1.2350   13.106  -1.6693   9.2124   24.136   15.890   19.910   13.179 -0.000000 0.000000     ? 
1 1 1   11    0   47 o   65.264   11.953   37.366   9.2133  ?    49.242   12.737   24.334   13.343   81.575   12.517   48.952   20.368 -0.000000 0.000000     ? 
1 1 1   11    0   48 o   79.472   13.316   54.968   11.471  ?    60.164   14.181   45.132   19.512   90.509   12.328   68.435   23.606 -0.000000 0.000000     ? 
1 1 1   11    0   49 o   18.386   8.8139  -4.2382   6.4310  ?   -6.5725   8.6740  -1.3888   9.5833   16.434   11.388   20.339   13.455 -0.000000 0.000000     ? 
1 1 1   11    0   50 o   49.895   12.973   22.904   9.1635  ?    38.920   14.300   11.746   11.936   66.955   18.415   32.836   18.278 -0.000000 0.000000     ? 
1 1 1   11    0   51 o   15.004   7.4822  -9.1089   5.9980  ?   -6.7040   7.8240 -12.5369   9.3412   15.178   10.586   14.831   10.576 -0.000000 0.000000     ? 
1 1 1   11    0   52 o   22.309   10.139   1.0887   6.9724  ?   -2.6111   9.3550   5.7122   10.458   18.899   12.746   25.719   15.772 -0.000000 0.000000     ? 
1 1 1   11    0   53 o   77.598   11.053   49.410   10.138  ?    56.185   14.852   43.499   13.872   83.911   14.493   71.286   16.693 0.000000 0.000000     ? 
1 1 1   11    0   54 f   19.559   9.3174  -2.0556   6.9528  ?   -2.8900   9.2640  -0.9793   10.521   18.424   12.499   20.694   13.821 -0.000000 0.000000     ? 
1 1 1   11    0   55 o   20.329   9.5222  -0.4384   7.1238  ?    4.3148   9.3668  -6.9599   10.972   22.814   14.397   17.844   12.467 -0.000000 0.000000     ? 
1 1 1   11    1    0 o  306.993   6.7863  634.584   27.881  270.000  633.094   39.501  636.062   39.360  306.630   9.6259  307.357   9.5685 -0.000000 0.000000  1.00 
1 1 1   11    1    1 o  195.454   4.4549  256.438   11.679   52.000  255.377   16.515  257.500   16.518  195.049   6.3126  195.858   6.2879 -0.8097382 8.909855  0.99 
1 1 1   11    1    2 o  107.257   4.7809   77.639   6.7879  192.800   74.566   10.366   79.945   8.9813  105.379   7.3338  109.134   6.1355 -3.755035 9.561846  0.57 
1 1 1   11    1    3 o  489.655   6.0650  1615.24   39.403  117.000  1578.13   59.944  1643.47   52.286  484.626   9.2218  494.685   7.8801 -10.05933 12.13006  0.96 
1 1 1   11    1    4 o  350.922   5.3491  823.628   24.925   30.800  849.711   38.307  804.478   32.823  355.693   8.0294  346.152   7.0696 9.540649 10.69812  0.95 
1 1 1   11    1    5 o  538.154   6.3575  1955.26   45.385  243.200  1877.20   68.741  2015.59   60.428  528.505   9.6971  547.803   8.2242 -19.29767 12.71494  0.97 
1 1 1   11    1    6 o  511.301   6.1938  1760.94   42.023  226.000  1723.87   63.938  1789.13   55.758  506.482   9.4117  516.120   8.0543 -9.637695 12.38759  0.95 
1 1 1   11    1    7 o  242.440   4.5980  394.617   14.947  125.500  381.108   21.079  408.277   21.197  238.264   6.5959  246.617   6.4080 -8.353745 9.196067  0.91 
1 1 1   11    1    8 o  224.999   4.5599  339.869   13.757   8.4000  329.259   19.416  350.566   19.495  221.469   6.5361  228.529   6.3600 -7.059341 9.119729  0.94 
1 1 1   11    1    9 o  259.260   5.0348  452.091   17.323   61.500  445.348   26.390  457.197   22.964  257.538   7.6396  260.983   6.5600 -3.444946 10.06961  0.88 
1 1 1   11    1   10 o  418.859   6.7750  1174.59   37.321   77.200  1198.71   59.161  1158.65   48.101  422.352   10.443  415.366   8.6337 6.986053 13.54994  0.97 
1 1 1   11    1   11 o  302.822   5.8338  611.183   22.418  196.300  629.568   38.831  601.992   27.455  306.159   9.4560  299.486   6.8348 6.672485 11.66750  0.89 
1 1 1   11    1   12 o  379.280   6.2629  970.199   30.041   27.400  953.147   51.785  978.847   36.880  376.677   10.250  381.883   7.2001 -5.206146 12.52590  0.96 
1 1 1   11    1   13 o  377.145   6.2128  951.126   29.685  212.800  967.024   51.431  943.185   36.351  379.426   10.106  374.865   7.2296 4.561066 12.42555  0.97 
1 1 1   11    1   14 o  391.891   5.5722  1027.13   29.003  122.800  1057.76   44.518  1004.54   38.229  396.925   8.3618  386.858   7.3674 10.06631 11.14447  0.97 
1 1 1   11    1   15 o  243.342   5.6839  395.783   17.538  187.500  392.231   21.493  402.863   30.341  241.754   6.6283  244.930   9.2355 -3.175339 11.36790  0.84 
1 1 1   11    1   16 o  435.040   6.6099  1277.65   36.349   34.000  1291.24   44.624  1250.85   62.662  438.596   7.5854  431.483   10.827 7.112610 13.21987  0.95 
1 1 1   11    1   17 o  314.662   5.2725  662.593   22.032  316.000  678.378   33.790  650.919   29.059  317.895   7.9247  311.428   6.9566 6.466339 10.54496  0.90 
1 1 1   11    1   18 o  209.893   4.9834  294.963   13.888  222.200  300.594   21.297  290.796   18.318  211.621   7.5030  208.164   6.5606 3.456802 9.966831  0.89 
1 1 1   11    1   19 o  344.420   6.4367  787.732   29.192  327.800  752.521   37.482  842.022   46.542  334.784   8.3470  354.057   9.8005 -19.27313 12.87336  0.92 
1 1 1   11    1   20 o  553.380   6.4900  2056.58   47.651  116.800  2055.07   62.924  2058.62   72.962  553.203   8.4803  553.558   9.8267 -0.3549194 12.97995  0.97 
1 1 1   11    1   21 o  703.147   7.9166  3323.41   74.658   96.300  3379.46  106.195  3268.63  104.980  709.013   11.167  697.281   11.225 11.73230 15.83313  0.98 
1 1 1   11    1   22 o  461.928   6.7907  1439.91   39.711  108.600  1414.43   68.306  1452.92   48.807  458.686   11.102  465.170   7.8225 -6.483582 13.58140  0.96 
1 1 1   11    1   23 o  374.293   5.1990  940.452   26.090  341.200  978.873   37.156  903.086   36.642  381.838   7.2548  366.748   7.4489 15.08997 10.39795  0.92 
1 1 1   11    1   24 o  106.361   5.5045   76.359   7.7619   11.800   78.699   10.316   73.306   11.783  108.261   7.1044  104.461   8.4100 3.800018 11.00910  0.83 
1 1 1   11    1   25 o  392.427   5.2549  1034.27   27.659  273.600  1027.94   39.013  1040.67   39.220  391.219   7.4348  393.635   7.4282 -2.416595 10.50976  0.96 
1 1 1   11    1   26 o  222.102   5.1597  331.667   15.225  240.600  334.031   20.224  328.575   23.129  223.038   6.7601  221.165   7.7970 1.873749 10.31947  0.92 
1 1 1   11    1   27 o  556.770   6.5418  2087.48   48.364  250.300  2103.66   64.160  2066.20   73.602  559.386   8.5513  554.154   9.9022 5.232544 13.08351  0.97 
1 1 1   11    1   28 o  356.334   5.5710  855.932   26.348  132.700  872.204   35.013  834.686   40.008  360.309   7.2448  352.360   8.4652 7.948975 11.14208  0.95 
1 1 1   11    1   29 o  206.709   4.8245  287.090   13.376  267.500  284.673   18.807  289.563   19.028  205.829   6.8122  207.589   6.8337 -1.759201 9.649095  0.84 
1 1 1   11    1   30 o  325.323   5.0408  711.405   21.996   41.800  707.907   31.071  714.919   31.142  324.521   7.1383  326.126   7.1193 -1.605103 10.08162  0.94 
1 1 1   11    1   31 o  224.868   5.7702  333.248   16.548  ?   318.460   20.249  362.985   28.714  217.626   6.9368  232.110   9.2230 -14.48352 11.54045     ? 
1 1 1   11    1   32 o  140.559   5.7799  133.157   10.887  ?   127.132   15.429  139.132   15.365  137.376   8.3736  143.743   7.9695 -6.367676 11.55981     ? 
1 1 1   11    1   33 o   63.629   7.5404   29.022   6.0064  ?    22.719   9.3410   33.465   7.8426   56.791   12.593   70.466   8.2977 -13.67485 15.08090     ? 
1 1 1   11    1   34 o  199.482   5.6923  268.569   15.212  ?   284.246   21.544  252.982   21.483  205.322   7.8228  193.641   8.2711 11.68135 11.38455     ? 
1 1 1   11    1   35 o   84.887   5.8899   48.230   6.6761  ?    43.915   8.9504   53.642   10.023   80.648   8.2742   89.126   8.3844 -8.477715 11.77970     ? 
1 1 1   11    1   36 o   80.317   6.3996   45.149   6.6601  ?    34.605   9.9302   53.770   8.9790   71.386   10.371   89.249   7.5007 -17.86295 12.79920     ? 
1 1 1   11    1   37 o  124.557   5.9654  103.180   9.5737  ?   111.461   16.204   98.741   11.866  128.190   9.4245  120.925   7.3159 7.265266 11.93072     ? 
1 1 1   11    1   38 o  166.464   5.3050  187.978   11.707  ?   191.257   15.500  183.623   17.862  168.273   6.8672  164.655   8.0879 3.618195 10.61004     ? 
1 1 1   11    1   39 o  197.648   4.8905  264.157   12.965  ?   262.667   18.317  265.652   18.353  197.086   6.9290  198.209   6.9035 -1.122894 9.781068     ? 
1 1 1   11    1   40 o  148.581   5.0459  149.707   10.048  ?   156.331   14.189  143.044   14.231  151.917   6.9633  145.245   7.3047 6.671738 10.09187     ? 
1 1 1   11    1   41 o   91.942   6.1945   58.922   7.4740  ?    67.385   10.121   48.771   11.084   99.562   7.5790   84.321   9.8003 15.24011 12.38899     ? 
1 1 1   11    1   42 o   62.979   6.9374   27.788   5.6747  ?    23.952   8.0625   31.555   7.9886   58.042   10.752   67.916   8.7695 -9.873871 13.87487     ? 
1 1 1   11    1   43 o   66.018   6.4881   29.973   5.7432  ?    31.074   8.2184   28.923   8.0290   67.213   9.1162   64.822   9.2345 2.390129 12.97613     ? 
1 1 1   11    1   44 o   26.139   7.5186  -0.6993   4.5153  ?   -6.1196   5.9874   6.4484   6.8756   19.271   9.0593   33.007   12.002 -13.73557 15.03721     ? 
1 1 1   11    1   45 o   85.096   6.4690   50.212   7.2978  ?    49.442   11.146   50.790   9.6551   84.313   9.8558   85.880   8.3819 -1.567528 12.93805     ? 
1 1 1   11    1   46 o   93.077   6.9997   60.933   8.6502  ?    51.231   12.206   70.720   12.260   85.280   10.671  100.874   9.0614 -15.59373 13.99946     ? 
1 1 1   11    1   47 o   32.787   8.5188   6.5466   4.9400  ?    5.3004   6.9424   7.8248   7.0309   31.140   11.910   34.433   12.183 -3.293156 17.03751     ? 
1 1 1   11    1   48 o   81.750   6.6516   47.001   7.2749  ?    44.575   9.8671   49.891   10.768   79.515   9.2516   83.985   9.5593 -4.469681 13.30311     ? 
1 1 1   11    1   49 f   86.356   7.0107   50.012   7.8113  ?    64.342   13.489   42.782   9.5812   94.789   10.610   77.923   9.1670 16.86605 14.02139     ? 
1 1 1   11    1   50 o   33.059   8.7703   6.8865   5.2666  ?    7.5146   7.1497   6.1414   7.7872   33.602   12.236   32.515   12.568 1.086704 17.54051     ? 
1 1 1   11    1   51 o   19.380   6.3666  -7.1845   4.1795  ?    0.0799   6.1921 -13.2637   5.6645   23.987   10.402   14.773   7.3439 9.213948 12.73314     ? 
1 1 1   11    1   52 o   34.602   8.6984   8.9126   5.0818  ?    8.2874   7.2658   9.5113   7.1103   33.833   12.332   35.371   12.270 -1.537701 17.39682     ? 
1 1 1   11    1   53 o   25.808   7.7646   1.4534   4.8292  ?   -1.6071   6.9765   4.2690   6.6916   23.321   10.521   28.295   11.422 -4.974617 15.52917     ? 
1 1 1   11    1   54 o   36.216   9.0791   10.343   5.6562  ?    7.0867   7.9477   13.684   8.0516   32.186   12.625   40.245   13.051 -8.059475 18.15812     ? 
1 1 1   11    1   55 o   29.959   8.4507   5.2803   5.4789  ?   -0.3343   7.6931   11.059   7.8046   24.423   11.031   35.495   12.805 -11.07176 16.90149     ? 
1 1 1   11    2    0 o   83.997   6.7349   49.444   7.2443   90.000   42.955   10.283   55.838   10.207   78.008   10.334   89.987   8.6395 -0.000000 0.000000  0.60 
1 1 1   11    2    1 o  190.407   4.4457  243.369   11.353   90.600  239.889   16.047  246.856   16.065  189.043   6.3287  191.771   6.2455 -2.727890 8.891486  0.78 
1 1 1   11    2    2 o  198.991   4.4628  265.799   11.912  263.600  265.377   16.852  266.220   16.839  198.833   6.3188  199.149   6.3039 -0.3162384 8.925650  0.71 
1 1 1   11    2    3 o  449.543   5.3981  1357.08   32.548  359.000  1343.11   45.970  1371.12   46.090  447.222   7.6636  451.865   7.6046 -4.643433 10.79629  0.98 
1 1 1   11    2    4 o  146.182   4.4075  143.438   8.6418  255.400  143.314   12.258  143.560   12.186  146.119   6.2542  146.245   6.2121 -0.1263885 8.815066  0.61 
1 1 1   11    2    5 o  288.903   4.7311  560.349   18.332  339.600  551.943   25.912  568.772   25.938  286.732   6.7376  291.074   6.6436 -4.342682 9.462199  0.94 
1 1 1   11    2    6 o  202.946   4.8311  275.943   13.032  104.200  272.334   17.252  280.738   19.887  201.418   6.3859  204.474   7.2510 -3.055954 9.662169  0.82 
1 1 1   11    2    7 o  561.454   5.9856  2117.55   45.076   52.700  2132.99   63.858  2102.21   63.635  563.496   8.4489  559.412   8.4809 4.084290 11.97124  0.97 
1 1 1   11    2    8 o   91.992   4.8898   56.739   5.9747  297.100   56.287   7.9013   57.341   9.1304   91.572   6.4329   92.412   7.3660 -0.8404388 9.779633  0.74 
1 1 1   11    2    9 o  111.032   4.4892   82.748   6.6852   85.400   81.607   9.4567   83.888   9.4518  110.266   6.3940  111.797   6.3032 -1.531342 8.978468  0.56 
1 1 1   11    2   10 o  566.746   6.5101  2157.53   48.977  169.500  2156.45   74.821  2158.34   64.786  566.560   9.8458  566.932   8.5197 -0.3716431 13.02022  0.98 
1 1 1   11    2   11 o  448.966   6.6362  1351.78   37.655  274.600  1359.79   65.384  1347.81   46.060  449.850   10.836  448.082   7.6638 1.768524 13.27248  0.95 
1 1 1   11    2   12 o  225.690   4.9848  341.265   14.934  198.900  346.025   22.894  337.739   19.703  227.046   7.5176  224.335   6.5480 2.710876 9.969514  0.80 
1 1 1   11    2   13 o  516.415   6.2225  1789.18   42.651   88.900  1800.90   65.298  1780.45   56.327  517.846   9.4011  514.984   8.1546 2.861572 12.44497  0.96 
1 1 1   11    2   14 f  377.632   5.9057  957.395   29.912  124.100  972.108   42.432  942.862   42.172  380.518   8.3136  374.746   8.3901 5.771576 11.81143  0.89 
1 1 1   11    2   15 o  144.565   4.9615  141.574   9.4767   14.600  148.984   12.569  131.812   14.427  149.001   6.2890  140.130   7.6757 8.871429 9.923051  0.58 
1 1 1   11    2   16 o  310.588   4.8771  647.423   20.314   77.600  631.284   28.648  663.745   28.809  306.693   6.9641  314.484   6.8297 -7.790863 9.754105  0.88 
1 1 1   11    2   17 o  294.602   6.2578  583.019   24.154  128.900  581.441   38.503  584.043   31.017  294.237   9.7559  294.968   7.8397 -0.7319641 12.51558  0.95 
1 1 1   11    2   18 f  648.206   10.642  2822.29   79.976  239.300  2838.11  160.533  2817.07   92.237  648.854   18.446  647.559   10.619 1.294678 21.28405  0.97 
1 1 1   11    2   19 o   93.578   5.2926   58.074   6.5888   41.000   64.256   10.138   53.553   8.6692   97.835   7.7257   89.321   7.2360 8.513687 10.58522  0.74 
1 1 1   11    2   20 o  612.403   7.3033  2519.92   59.980   54.200  2585.13   85.224  2455.91   84.432  620.263   10.244  604.544   10.412 15.71930 14.60666  0.94 
1 1 1   11    2   21 f  146.464   5.1529  145.400   9.9809  106.000  134.575   15.113  153.773   13.292  141.569   7.9591  151.360   6.5470 -9.791672 10.30587  0.82 
1 1 1   11    2   22 o  367.216   5.5532  906.266   27.068  10.0000  899.778   41.291  911.155   35.844  366.030   8.4104  368.403   7.2538 -2.372772 11.10643  0.88 
1 1 1   11    2   23 o  320.034   5.3797  686.402   22.865  227.000  697.007   35.001  678.506   30.199  322.160   8.0999  317.907   7.0823 4.252655 10.75949  0.56 
1 1 1   11    2   24 o  436.670   5.8621  1279.58   33.998  148.700  1271.16   44.968  1290.82   51.945  435.045   7.7062  438.295   8.8359 -3.250183 11.72428  0.96 
1 1 1   11    2   25 o  247.356   5.1761  411.498   16.996  249.200  415.090   22.531  406.756   25.889  248.636   6.7560  246.076   7.8437 2.559708 10.35218  0.91 
1 1 1   11    2   26 o  302.960   4.9495  616.384   20.113  201.900  617.190   28.453  615.579   28.434  303.158   6.9973  302.762   7.0019 0.3962097 9.898964  0.66 
1 1 1   11    2   27 o  391.325   5.6915  1029.74   29.576  111.100  1025.70   45.076  1032.80   39.191  390.590   8.6039  392.060   7.4527 -1.470367 11.38291  0.95 
1 1 1   11    2   28 o  397.665   5.2954  1062.59   28.244  120.300  1070.28   40.007  1054.95   39.881  399.101   7.4736  396.230   7.5039 2.871490 10.59073  0.93 
1 1 1   11    2   29 o  200.168   5.1946  270.333   13.807  344.200  261.772   20.883  276.980   18.403  197.307   7.8910  203.029   6.7578 -5.721558 10.38925  0.87 
1 1 1   11    2   30 o   61.014   6.9699   25.625   5.4656  296.800   19.574   7.5872   32.152   7.8803   52.902   11.049   69.126   8.4992 -16.22322 13.93974  0.80 
1 1 1   11    2   31 o  240.216   5.2183  385.348   16.657  ?   368.716   21.909  408.132   25.643  234.157   6.9758  246.275   7.7629 -12.11807 10.43668     ? 
1 1 1   11    2   32 o  230.868   5.5868  358.866   17.297  ?   360.626   24.711  357.175   24.221  231.415   7.9610  230.320   7.8404 1.095871 11.17360     ? 
1 1 1   11    2   33 o  182.622   5.5976  224.582   13.704  ?   227.654   19.752  221.730   19.030  183.816   8.0113  181.428   7.8199 2.387634 11.19517     ? 
1 1 1   11    2   34 o  159.036   5.9770  170.123   12.056  ?   168.910   14.789  172.525   20.816  158.357   6.9626  159.715   9.7170 -1.358093 11.95403     ? 
1 1 1   11    2   35 o  201.941   5.5353  275.133   14.983  ?   288.657   21.345  261.994   21.038  206.853   7.6931  197.028   7.9606 9.825836 11.07051     ? 
1 1 1   11    2   36 o  135.740   5.3437  124.330   9.6396  ?   124.946   14.675  123.863   12.784  135.975   8.0464  135.506   7.0340 0.4687805 10.68744     ? 
1 1 1   11    2   37 f   39.626   8.2469   10.893   4.8486  ?    6.8906   7.1376   14.323   6.6070   34.273   12.259   44.980   11.034 -10.70693 16.49374     ? 
1 1 1   11    2   38 o  179.173   4.9053  216.883   11.787  ?   211.297   16.604  222.557   16.734  176.836   7.0003  181.511   6.8735 -4.674683 9.810648     ? 
1 1 1   11    2   39 o   98.384   5.8769   66.208   7.6661  ?    69.668   10.268   61.851   11.523  101.414   7.5488   95.355   9.0094 6.059708 11.75385     ? 
1 1 1   11    2   40 o   67.585   6.3126   31.225   5.7060  ?    28.950   8.1478   33.415   7.9934   65.112   9.3295   70.059   8.5064 -4.946983 12.62526     ? 
1 1 1   11    2   41 o   80.155   6.0865   44.188   6.4361  ?    53.904   9.1852   34.816   9.0211   89.020   7.6926   71.290   9.4343 17.73024 12.17301     ? 
1 1 1   11    2   42 o   33.723   8.1096   7.0071   4.5318  ?    10.282   6.4940   3.8981   6.3272   38.298   11.624   29.148   11.311 9.150017 16.21918     ? 
1 1 1   11    2   43 o  198.250   4.9577  267.630   13.181  ?   262.294   18.603  273.010   18.680  196.241   7.0675  200.259   6.9544 -4.017578 9.915307     ? 
1 1 1   11    2   44 o  104.804   6.4979   73.342   8.7840  ?    67.982   10.849   83.542   14.967   99.696   8.1131  109.913   10.152 -10.21737 12.99572     ? 
1 1 1   11    2   45 o   46.052   8.6482   16.117   5.5829  ?    10.687   8.7090   19.905   7.2742   39.642   13.590   52.462   10.700 -12.82059 17.29636     ? 
1 1 1   11    2   46 o   32.956   8.7052   6.3145   5.2340  ?    2.6755   8.7276   8.3583   6.5407   30.902   12.822   35.011   11.778 -4.108932 17.41031     ? 
1 1 1   11    2   47 o   53.130   9.3443   19.724   6.4058  ?    15.423   7.8416   28.352   11.106   45.332   12.495   60.928   13.898 -15.59621 18.68864     ? 
1 1 1   11    2   48 o   29.283   8.0973   4.1878   4.6505  ?    2.6804   6.5901   5.6831   6.5635   27.531   11.253   31.035   11.647 -3.503727 16.19462     ? 
1 1 1   11    2   49 o   23.926   7.5691  -2.3600   4.8002  ?    0.1529   7.9583  -3.7971   6.0182   27.220   11.798   20.632   9.4851 6.587936 15.13816     ? 
1 1 1   11    2   50 o   46.856   8.6989   16.914   5.5173  ?    17.256   8.2286   16.634   7.4366   47.130   12.721   46.582   11.868 0.5476112 17.39785     ? 
1 1 1   11    2   51 o   18.675   6.2467  -9.3570   4.3658  ?  -16.9807   6.0717  -1.1961   6.2820   14.352   7.2043   22.998   10.207 -8.646125 12.49347     ? 
1 1 1   11    2   52 o   45.965   8.7371   17.086   5.5006  ?    16.871   7.9639   17.283   7.6066   45.548   12.607   46.383   12.100 -0.8350716 17.47417     ? 
1 1 1   11    2   53 o   21.830   7.0783  -2.9240   4.7107  ?   -4.0783   6.7335  -1.8174   6.5927   21.162   9.8355   22.498   10.182 -1.336187 14.15669     ? 
1 1 1   11    2   54 o   41.361   9.1682   14.536   5.6790  ?    13.300   8.1072   15.727   7.9575   39.673   13.107   43.049   12.823 -3.376362 18.33648     ? 
1 1 1   11    2   55 o   16.050   5.6097 -12.3110   4.4464  ?   -7.7844   6.2264 -17.0217   6.3518   17.662   8.5506   14.438   7.2638 3.224048 11.21945     ? 
1 1 1   11    3    0 o  320.211   8.4330  691.107   33.948   90.000  693.033   59.077  690.158   41.482  320.233   13.812  320.189   9.6788 -0.000000 0.000000  1.00 
1 1 1   11    3    1 o  438.223   5.7659  1290.35   33.541   59.000  1286.17   51.206  1293.49   44.389  437.555   8.7250  438.892   7.5404 -1.337585 11.53178  0.91 
1 1 1   11    3    2 o  421.064   6.0677  1190.99   34.269   69.000  1192.05   48.473  1189.93   48.453  421.251   8.5790  420.877   8.5830 0.3740845 12.13536  0.88 
1 1 1   11    3    3 o  475.675   6.7730  1523.21   40.771  201.500  1528.55   50.021  1512.64   70.375  477.082   7.8169  474.267   11.063 2.815399 13.54591  0.95 
1 1 1   11    3    4 o  565.062   7.4228  2172.14   53.054  160.400  2225.88   65.429  2068.97   90.656  575.635   8.4742  554.489   12.189 21.14667 14.84554  0.98 
1 1 1   11    3    5 o  420.168   6.4362  1184.54   34.236   33.600  1181.09   41.951  1191.42   59.240  419.387   7.4577  420.950   10.492 -1.563690 12.87248  0.97 
1 1 1   11    3    6 o  349.002   5.3391  814.603   24.759   52.800  794.591   32.662  841.633   37.960  344.012   7.0786  353.992   7.9948 -9.980377 10.67814  0.78 
1 1 1   11    3    7 o  358.167   4.9989  861.278   24.015  246.200  868.055   34.000  854.531   33.924  359.574   7.0497  356.760   7.0893 2.814240 9.997783  0.94 
1 1 1   11    3    8 f  207.276   4.5262  288.386   12.582   69.100  283.375   17.779  293.414   17.809  205.471   6.4512  209.081   6.3503 -3.610291 9.052358  0.69 
1 1 1   11    3    9 o  451.052   5.4231  1365.90   32.810  241.300  1363.97   46.389  1367.82   46.410  450.734   7.6731  451.371   7.6658 -0.6368713 10.84623  0.98 
1 1 1   11    3   10 o  153.938   4.4666  159.051   9.2207  211.100  162.508   13.036  155.589   13.044  155.613   6.2455  152.262   6.3872 3.350739 8.933196  0.86 
1 1 1   11    3   11 o  622.259   6.3368  2600.11   52.888  116.000  2582.57   74.685  2617.77   74.905  620.151   8.9787  624.366   8.9443 -4.215210 12.67354  0.97 
1 1 1   11    3   12 o  594.868   6.1830  2376.00   49.334  126.100  2387.22   69.886  2364.86   69.652  596.268   8.7383  593.468   8.7500 2.799744 12.36609  0.97 
1 1 1   11    3   13 o  126.539   5.5469  108.456   8.8651  219.400  110.434   10.896  104.582   15.247  128.283   6.3327  124.796   9.1087 3.487000 11.09375  0.09 
1 1 1   11    3   14 o  452.538   5.9195  1382.35   35.523   65.300  1429.13   47.292  1321.77   53.812  461.413   7.6414  443.663   9.0428 17.75082 11.83906  0.96 
1 1 1   11    3   15 o  617.809   6.3246  2562.87   52.408  294.500  2591.87   74.337  2534.21   73.898  621.286   8.9205  614.331   8.9682 6.954346 12.64926  0.97 
1 1 1   11    3   16 o  562.599   6.9525  2125.85   52.464  194.600  2117.15   74.228  2134.54   74.163  561.446   9.8567  563.751   9.8079 -2.304810 13.90501  0.97 
1 1 1   11    3   17 o  428.616   6.1808  1233.51   35.529  168.400  1207.29   50.153  1259.91   50.338  424.041   8.8179  433.191   8.6634 -9.150543 12.36165  0.95 
1 1 1   11    3   18 o  266.096   5.1213  472.840   18.106  102.000  492.270   27.809  458.542   23.855  270.804   7.6560  261.388   6.8042 9.416687 10.24265  0.78 
1 1 1   11    3   19 o  184.802   5.3236  229.334   13.191  252.500  222.833   18.693  235.782   18.616  182.190   7.6496  187.415   7.4057 -5.224731 10.64713  0.60 
1 1 1   11    3   20 o  340.936   6.4872  783.126   29.074  166.300  768.712   45.708  792.920   37.679  338.238   10.075  343.634   8.1749 -5.395844 12.97442  0.95 
1 1 1   11    3   21 o  161.072   5.4572  174.240   11.785   32.700  180.329   16.680  168.169   16.653  163.886   7.5879  158.258   7.8452 5.628311 10.91438  0.44 
1 1 1   11    3   22 o  343.846   6.2812  808.001   27.217  169.800  752.737   46.571  836.669   33.542  334.662   10.375  353.030   7.0835 -18.36761 12.56247  0.92 
1 1 1   11    3   23 o  331.535   6.1565  737.270   25.778  317.700  741.600   44.821  735.130   31.511  332.170   10.060  330.900   7.0997 1.270020 12.31293  0.90 
1 1 1   11    3   24 o  568.440   6.0992  2171.15   46.503  150.400  2156.28   65.725  2186.06   65.804  566.487   8.6500  570.392   8.6011 -3.905273 12.19843  0.98 
1 1 1   11    3   25 o  104.003   5.9666   73.284   8.1988  204.200   58.406   11.531   88.495   11.659   93.219   9.2224  114.786   7.5729 -21.56697 11.93321  0.86 
1 1 1   11    3   26 o   72.055   7.9131   36.496   7.1730   74.700   31.099   11.261   40.182   9.3052   66.796   13.037   77.314   8.9731 -10.51830 15.82617  0.45 
1 1 1   11    3   27 o  157.514   5.2160  166.433   10.927  232.300  168.711   16.618  164.698   14.503  158.444   7.8193  156.583   6.9055 1.860153 10.43207  0.73 
1 1 1   11    3   28 f  386.714   5.6575  1004.02   29.052   13.100  1013.72   44.429  996.770   38.400  388.284   8.5309  385.145   7.4333 3.139465 11.31505  0.88 
1 1 1   11    3   29 f  393.422   5.2892  1040.56   27.911   27.800  1044.53   39.511  1036.61   39.433  394.171   7.4732  392.673   7.4869 1.498352 10.57844  0.95 
1 1 1   11    3   30 o  233.009   4.8478  364.913   15.150  181.500  360.489   21.380  369.374   21.473  231.589   6.8827  234.430   6.8289 -2.840637 9.695590  0.78 
1 1 1   11    3   31 o  220.795   5.2252  328.367   15.292  ?   330.532   20.178  325.445   23.440  221.706   6.7854  219.884   7.9478 1.822083 10.45037     ? 
1 1 1   11    3   32 o  174.847   5.2359  205.051   12.149  ?   210.592   18.698  201.003   15.982  176.842   7.8828  172.852   6.8934 3.989990 10.47173     ? 
1 1 1   11    3   33 o   46.472   10.549   14.791   6.6322  ?    8.2072   15.622   16.238   7.3251   44.925   17.676   48.019   11.520 -3.094795 21.09857     ? 
1 1 1   11    3   34 o   81.912   6.6048   46.909   7.0009  ?    54.123   9.2737   37.351   10.675   89.588   7.7175   74.236   10.721 15.35258 13.20968     ? 
1 1 1   11    3   35 o  158.725   5.2673  169.693   11.123  ?   171.663   16.877  168.181   14.791  159.484   7.8896  157.966   6.9807 1.517731 10.53450     ? 
1 1 1   11    3   36 o  237.710   4.8777  381.145   15.551  ?   380.293   22.103  381.980   21.884  237.439   6.9402  237.982   6.8558 -0.5424805 9.755395     ? 
1 1 1   11    3   37 o  189.105   5.5651  241.785   14.115  ?   245.799   20.048  237.840   19.875  190.667   7.8393  187.542   7.9011 3.124664 11.13024     ? 
1 1 1   11    3   38 o   97.056   5.5293   63.897   7.1757  ?    69.775   10.161   58.049   10.135  101.559   7.4590   92.553   8.1644 9.005432 11.05864     ? 
1 1 1   11    3   39 o   42.858   8.8940   13.170   5.4474  ?    14.916   6.8743   10.223   8.9305   45.748   11.275   39.968   13.758 5.780769 17.78798     ? 
1 1 1   11    3   40 o  122.061   5.5678  101.782   9.0240  ?   105.648   12.082   96.904   13.570  124.823   7.2167  119.298   8.4807 5.525520 11.13567     ? 
1 1 1   11    3   41 o  175.485   5.2933  209.206   12.372  ?   207.852   16.526  210.933   18.661  174.978   7.0416  175.992   7.9052 -1.014679 10.58659     ? 
1 1 1   11    3   42 o   32.396   8.0327   5.9140   4.5822  ?    1.6995   6.5277   10.008   6.4339   26.950   11.128   37.841   11.587 -10.89173 16.06531     ? 
1 1 1   11    3   43 o   85.785   5.9803   50.972   6.7732  ?    40.957   9.5992   60.903   9.5585   77.113   9.2808   94.456   7.5446 -17.34266 11.96050     ? 
1 1 1   11    3   44 o  129.937   5.6497  115.999   9.7257  ?   119.237   12.901  111.735   14.803  132.263   7.2720  127.611   8.6484 4.652527 11.29939     ? 
1 1 1   11    3   45 o   74.950   6.9249   39.728   6.8029  ?    35.664   10.454   42.714   8.9598   71.228   10.942   78.673   8.4908 -7.445229 13.84987     ? 
1 1 1   11    3   46 o   62.148   8.6035   27.751   6.8569  ?    33.748   10.634   23.483   8.9708   67.916   12.118   56.379   12.216 11.53695 17.20705     ? 
1 1 1   11    3   47 o   71.417   8.3976   37.507   7.3503  ?    37.950   9.0363   36.642   12.636   73.548   9.1600   69.287   14.077 4.261314 16.79513     ? 
1 1 1   11    3   48 o   57.166   8.2982   24.452   6.2005  ?    21.385   9.3242   26.883   8.3021   52.839   13.196   61.493   10.066 -8.654037 16.59646     ? 
1 1 1   11    3   49 o   36.481   8.6911   9.5002   5.0276  ?    9.3764   7.4275   9.6050   6.8303   36.465   12.547   36.498   12.030 -0.3251648E-01 17.38226     ? 
1 1 1   11    3   50 o   29.951   7.9753   4.3900   4.8859  ?   -2.8977   7.6824   9.3397   6.3313   24.230   10.976   35.672   11.573 -11.44175 15.95058     ? 
1 1 1   11    3   51 o   25.964   7.4934  -2.6632   5.0107  ?  -13.2277   7.0170   8.3282   7.1574   17.470   8.5892   34.457   12.281 -16.98756 14.98675     ? 
1 1 1   11    3   52 o   39.613   8.7327   12.357   5.3639  ?    7.9199   7.5907   16.783   7.5806   33.552   12.538   45.673   12.159 -12.12080 17.46533     ? 
1 1 1   11    3   53 o   46.830   8.8959   18.355   5.8114  ?    22.275   8.2105   14.420   8.2266   52.301   11.964   41.358   13.169 10.94305 17.79173     ? 
1 1 1   11    3   54 o   29.012   7.9711   2.6303   5.1894  ?    11.399   7.3911  -5.8961   7.2880   37.148   12.520   20.876   9.8690 16.27225 15.94214     ? 
1 1 1   11    4    0 o  395.737   8.9482  1052.10   44.590  270.000  1045.66   54.452  1065.24   77.690  394.220   10.314  397.255   14.625 0.000000 0.000000  0.73 
1 1 1   11    4    1 o  108.668   5.0984   79.311   7.4262   78.000   75.731   10.474   82.930   10.531  106.199   7.3532  111.137   7.0642 -4.938469 10.19672  0.58 
1 1 1   11    4    2 o  347.321   6.3784  811.738   29.117   83.700  816.650   37.659  804.438   45.913  348.695   8.0519  345.946   9.8947 2.748810 12.75686  0.93 
1 1 1   11    4    3 o  399.759   5.5707  1070.93   29.581  254.100  1056.75   39.082  1089.96   45.264  396.704   7.3448  402.813   8.3776 -6.109161 11.14138  0.96 
1 1 1   11    4    4 o  163.745   4.8304  181.753   10.462  103.500  192.449   13.946  167.985   15.822  169.325   6.1405  158.164   7.4583 11.16075 9.660816  0.86 
1 1 1   11    4    5 o  309.300   5.1835  642.357   21.300  115.500  642.273   28.244  642.466   32.434  309.303   6.8080  309.298   7.8181 0.5340576E-02 10.36691  0.80 
1 1 1   11    4    6 o  246.961   5.0066  412.195   16.384  145.400  429.172   21.816  390.234   24.813  252.856   6.4325  241.067   7.6738 11.78915 10.01327  0.87 
1 1 1   11    4    7 o  518.110   6.2259  1807.35   42.821  323.700  1833.99   56.864  1772.46   65.080  522.592   8.1124  513.629   9.4465 8.963318 12.45180  0.97 
1 1 1   11    4    8 o  406.368   5.6365  1110.38   30.402  158.400  1120.17   40.290  1097.43   46.330  408.487   7.3534  404.249   8.5446 4.237610 11.27310  0.98 
1 1 1   11    4    9 o  214.243   4.5651  308.054   13.118  213.500  309.881   18.539  306.222   18.565  214.880   6.4322  213.607   6.4798 1.273346 9.130223  0.85 
1 1 1   11    4   10 o  613.734   6.2905  2529.30   51.782  333.900  2505.14   73.043  2553.71   73.419  610.785   8.9159  616.682   8.8761 -5.896423 12.58094  0.98 
1 1 1   11    4   11 o  153.920   4.8639  159.351   9.9190   94.000  161.303   13.090  156.720   15.200  155.038   6.2949  152.802   7.4163 2.236465 9.727704  0.86 
1 1 1   11    4   12 o  449.749   6.6953  1367.03   38.016  109.800  1384.34   46.637  1332.76   65.626  454.126   7.6565  445.371   10.986 8.755493 13.39063  0.97 
1 1 1   11    4   13 o  444.857   6.6102  1320.33   37.166  182.700  1303.45   45.357  1354.84   64.841  440.655   7.6739  449.058   10.765 -8.402649 13.22040  0.96 
1 1 1   11    4   14 o  250.662   5.6813  418.061   18.053  258.600  410.583   22.071  433.178   31.380  247.345   6.6526  253.979   9.2116 -6.634430 11.36267  0.91 
1 1 1   11    4   15 o   71.588   5.9156   34.402   5.6475  115.900   39.509   8.1371   29.656   7.8446   76.717   7.9077   66.459   8.8003 10.25803 11.83120  0.57 
1 1 1   11    4   16 o  323.198   5.3419  704.067   22.894   51.500  680.631   34.800  721.948   30.398  318.414   8.1483  327.982   6.9099 -9.568085 10.68370  0.91 
1 1 1   11    4   17 o  623.012   6.3603  2606.23   53.149  299.300  2620.48   75.286  2592.08   75.042  624.710   8.9849  621.314   9.0047 3.395752 12.72059  0.97 
1 1 1   11    4   18 o  296.973   5.9018  589.251   22.197  115.900  600.864   38.511  583.474   27.163  299.099   9.5995  294.847   6.8685 4.251801 11.80369  0.95 
1 1 1   11    4   19 f  133.533   5.6395  118.425   9.5668   79.000  123.720   16.588  115.785   11.711  135.722   9.1119  131.343   6.6474 4.379074 11.27896  0.48 
1 1 1   11    4   20 o  180.509   4.6498  218.702   11.256  191.800  213.738   15.873  223.724   15.966  178.448   6.6315  182.571   6.5198 -4.123337 9.299696  0.83 
1 1 1   11    4   21 f  302.593   5.2878  612.719   21.248  180.900  600.911   28.011  628.722   32.609  299.192   6.9799  305.995   7.9451 -6.802155 10.57558  0.96 
1 1 1   11    4   22 o  389.257   5.2241  1017.31   27.276  239.300  1015.60   38.590  1019.01   38.557  388.931   7.3973  389.583   7.3787 -0.6526489 10.44825  0.75 
1 1 1   11    4   23 o  108.030   5.1176   78.698   7.3563  160.900   90.727   10.454   66.900   10.353  116.251   6.7046   99.809   7.7337 16.44199 10.23528  0.83 
1 1 1   11    4   24 o  167.010   5.1514  188.686   11.372  307.900  178.613   17.377  196.233   15.041  163.061   7.9452  170.959   6.5592 -7.898529 10.30287  0.91 
1 1 1   11    4   25 o  214.995   5.2115  314.739   14.773  340.900  282.241   22.351  339.952   19.687  204.970   8.1298  225.020   6.5227 -20.05037 10.42301  0.79 
1 1 1   11    4   26 o  135.462   5.4421  124.461   9.7543   33.400  131.742   13.013  115.124   14.737  140.050   6.9273  130.873   8.3951 9.177719 10.88420  0.89 
1 1 1   11    4   27 o  255.497   4.8679  438.482   16.680  176.200  428.876   23.519  448.203   23.660  252.678   6.9394  258.315   6.8287 -5.637421 9.735803  0.87 
1 1 1   11    4   28 o   80.261   9.0388   50.175   8.5394  327.000   22.814   12.870   71.693   11.414   57.263   16.090  103.260   8.2407 -45.99698 18.07763  0.69 
1 1 1   11    4   29 o   44.985   7.8710   14.137   4.7911   10.200   17.882   6.8617   10.573   6.6928   50.593   10.457   39.378   11.767 11.21505 15.74199  0.86 
1 1 1   11    4   30 o  142.258   5.7418  136.196   10.953  ?   132.810   15.520  139.556   15.459  140.489   8.2361  144.026   8.0025 -3.537460 11.48360     ? 
1 1 1   11    4   31 o  183.655   5.9053  225.467   13.763  ?   232.384   23.835  222.008   16.858  185.630   9.5727  181.679   6.9178 3.950943 11.81069     ? 
1 1 1   11    4   32 o  109.106   6.9330   78.669   9.7618  ?    86.442   16.520   74.500   12.100  113.077   10.892  105.136   8.5805 7.941498 13.86606     ? 
1 1 1   11    4   33 o  244.174   6.2288  401.185   19.960  ?   407.492   31.799  397.085   25.641  245.605   9.6526  242.742   7.8752 2.863220 12.45763     ? 
1 1 1   11    4   34 o  181.407   5.2005  221.152   12.547  ?   226.972   19.131  216.758   16.621  183.441   7.7754  179.374   6.9082 4.067322 10.40100     ? 
1 1 1   11    4   35 o  136.698   5.8002  126.121   10.631  ?   122.415   14.801  130.070   15.280  134.626   8.1965  138.771   8.2090 -4.144440 11.60046     ? 
1 1 1   11    4   36 o  104.706   5.5631   73.847   7.7824  ?    71.550   10.486   76.665   11.612  102.925   7.5955  106.486   8.1301 -3.561150 11.12614     ? 
1 1 1   11    4   37 f  205.663   4.8612  285.629   13.404  ?   277.297   19.008  293.871   18.905  202.655   6.9929  208.671   6.7545 -6.015549 9.722342     ? 
1 1 1   11    4   38 o  206.972   5.2668  289.275   14.476  ?   293.863   22.161  285.861   19.118  208.278   7.9328  205.667   6.9302 2.611832 10.53358     ? 
1 1 1   11    4   39 o  188.009   5.2872  240.618   13.202  ?   247.784   17.642  231.497   19.903  191.357   6.8736  184.660   8.0357 6.697723 10.57444     ? 
1 1 1   11    4   40 o   84.010   6.2186   47.560   6.9601  ?    40.950   9.3237   55.880   10.460   77.466   8.9733   90.555   8.6119 -13.08855 12.43726     ? 
1 1 1   11    4   41 o  129.084   5.1898  113.158   8.9549  ?   126.354   12.903  100.895   12.438  136.404   7.0525  121.765   7.6156 14.63960 10.37958     ? 
1 1 1   11    4   42 o  180.308   4.9696  221.015   12.015  ?   214.730   16.994  227.296   16.990  177.709   7.1294  182.906   6.9252 -5.196396 9.939164     ? 
1 1 1   11    4   43 o   96.536   5.6527   63.753   7.2968  ?    70.376   10.437   57.421   10.205  101.517   7.6653   91.555   8.3099 9.961655 11.30540     ? 
1 1 1   11    4   44 o   87.550   6.3715   52.133   7.4266  ?    47.877   9.8002   57.874   11.382   83.466   8.7539   91.635   9.2604 -8.168831 12.74308     ? 
1 1 1   11    4   45 f   62.106   9.5044   26.143   7.2895  ?    37.539   13.178   21.118   8.7501   70.780   14.372   53.432   12.441 17.34749 19.00872     ? 
1 1 1   11    4   46 o   22.206   7.2190  -4.2897   4.8543  ?   -7.1039   7.9530  -2.6187   6.1282   22.484   10.528   21.927   9.8798 0.5570793 14.43801     ? 
1 1 1   11    4   47 o   86.432   7.5269   54.495   8.1576  ?    57.116   10.089   49.545   13.864   90.525   8.3092   82.340   12.553 8.184937 15.05385     ? 
1 1 1   11    4   48 o   19.224   6.3413  -7.3847   4.3246  ?  -14.9631   6.3772  -0.9329   5.8842   15.722   7.8119   22.725   9.9912 -7.003250 12.68263     ? 
1 1 1   11    4   49 o   37.659   8.5565   10.458   4.9822  ?    8.0804   7.3682   12.460   6.7625   34.650   12.449   40.668   11.742 -6.018120 17.11302     ? 
1 1 1   11    4   50 o   30.570   7.8891   3.8853   5.0086  ?   -5.1026   7.4312   11.367   6.7800   22.334   10.364   38.807   11.897 -16.47226 15.77826     ? 
1 1 1   11    4   51 o   27.891   8.0108   2.4608   4.8925  ?   -1.4753   6.7965   6.6944   7.0485   23.593   10.534   32.189   12.071 -8.596006 16.02164     ? 
1 1 1   11    4   52 o   32.510   8.3134   6.4049   5.2935  ?    12.658   7.1296  -1.2773   7.9021   39.821   12.199   25.200   11.298 14.62078 16.62670     ? 
1 1 1   11    4   53 o   28.860   8.2306   3.7545   5.1810  ?   -0.9101   7.3150   8.4499   7.3391   24.232   10.866   33.489   12.365 -9.257368 16.46125     ? 
1 1 1   11    4   54 o   26.006   7.4593  -0.7763   4.9354  ?    9.3343   6.9258 -11.2080   7.0349   34.165   12.091   17.847   8.7388 16.31775 14.91853     ? 
1 1 1   11    5    0 o  553.983   8.4043  2064.35   62.383   90.000  2057.29   88.063  2071.46   88.385  553.031   11.884  554.934   11.887 0.000000 0.000000  1.00 
1 1 1   11    5    1 o  287.690   5.0898  554.265   19.447  237.800  545.619   25.665  565.922   29.800  285.085   6.7119  290.295   7.6534 -5.210938 10.17960  0.90 
1 1 1   11    5    2 o  372.693   5.8934  917.674   26.709  286.500  897.461   31.511  969.244   50.332  365.643   6.4252  379.742   9.8817 -14.09933 11.78688  0.97 
1 1 1   11    5    3 o  598.813   7.5797  2409.26   57.411  356.800  2405.92   70.316  2415.93   99.433  598.444   8.7600  599.182   12.372 -0.7376709 15.15945  0.96 
1 1 1   11    5    4 o  242.947   5.6645  398.582   17.388  323.200  403.035   21.341  389.787   29.991  245.034   6.4933  240.859   9.2834 4.174957 11.32890  0.88 
1 1 1   11    5    5 o  212.828   4.9110  305.091   13.868  172.900  311.387   18.418  296.850   21.072  215.388   6.3753  210.268   7.4716 5.120377 9.821939  0.90 
1 1 1   11    5    6 o  229.692   4.5670  354.056   14.068  274.600  362.428   20.014  345.879   19.780  232.376   6.4211  227.007   6.4962 5.369644 9.134045  0.64 
1 1 1   11    5    7 o  256.320   5.5114  443.913   17.085   54.200  434.560   31.893  447.678   20.234  254.353   9.3482  258.287   5.8405 -3.933838 11.02271  0.94 
1 1 1   11    5    8 o  548.265   5.9280  2018.10   43.589  135.700  1978.14   61.324  2058.90   61.970  542.777   8.4233  553.752   8.3433 -10.97577 11.85595  0.97 
1 1 1   11    5    9 o  708.487   7.3969  3374.14   69.580  222.900  3385.49   92.163  3359.09  106.105  709.963   9.6782  707.010   11.189 2.952454 14.79383  0.98 
1 1 1   11    5   10 o  235.957   5.9719  375.425   18.462  326.400  381.612   23.799  366.075   29.257  238.438   7.4414  233.476   9.3424 4.962479 11.94388  0.89 
1 1 1   11    5   11 o  594.639   7.5520  2369.58   56.826  237.000  2357.57   69.563  2393.67   98.525  592.553   8.7524  596.726   12.310 -4.173279 15.10407  0.96 
1 1 1   11    5   12 o  108.937   5.5024   79.192   7.6512  353.000   78.155   9.4345   81.185   13.077  107.916   6.5179  109.957   8.8669 -2.041176 11.00477  0.81 
1 1 1   11    5   13 o  653.690   7.5353  2870.81   66.068   82.000  2884.18   93.632  2857.55   93.239  655.207   10.654  652.174   10.659 3.033020 15.07058  0.98 
1 1 1   11    5   14 o  512.027   6.6346  1760.33   45.559  248.200  1800.33   64.866  1721.39   64.003  517.769   9.3403  506.285   9.4250 11.48431 13.26918  0.97 
1 1 1   11    5   15 f  445.126   6.5822  1311.12   37.060  291.500  1388.40   65.027  1273.94   45.102  454.608   10.664  435.644   7.7186 18.96350 13.16446  0.95 
1 1 1   11    5   16 o  791.967   7.9602  4213.51   83.694   62.600  4220.23  127.868  4208.48  110.703  792.413   12.031  791.522   10.427 0.8915405 15.92049  0.98 
1 1 1   11    5   17 o  140.680   4.9626  131.847   9.3036   68.400  141.158   14.150  124.756   12.348  145.019   7.2745  136.341   6.7522 8.677567 9.925234  0.48 
1 1 1   11    5   18 o  625.857   6.3850  2630.46   53.598  202.600  2661.60   76.071  2599.77   75.529  629.537   9.0089  622.177   9.0505 7.359558 12.77000  0.98 
1 1 1   11    5   19 o  742.153   7.6574  3706.08   75.441  186.500  3672.85  114.979  3731.20   99.968  739.109   11.598  745.196   10.001 -6.087402 15.31483  0.98 
1 1 1   11    5   20 o  427.285   6.9095  1223.19   38.805   94.000  1209.38   49.979  1244.15   61.576  424.334   8.7812  430.237   10.670 -5.902893 13.81905  0.91 
1 1 1   11    5   21 o  527.704   6.7888  1871.01   48.051  118.000  1875.10   67.818  1866.89   68.091  528.286   9.5709  527.122   9.6306 1.163879 13.57755  0.96 
1 1 1   11    5   22 o  188.102   5.0986  236.532   12.742  183.200  230.451   16.801  244.767   19.550  185.281   6.7604  190.923   7.6341 -5.642609 10.19722  0.61 
1 1 1   11    5   23 o   77.941   6.3230   40.408   6.5226  253.600   38.435   8.4715   43.280   10.222   75.638   8.3501   80.243   9.4972 -4.604836 12.64604  0.71 
1 1 1   11    5   24 f  225.739   5.5026  342.285   16.660  149.800  341.590   23.465  342.991   23.659  225.509   7.7576  225.969   7.8060 -0.4598999 11.00519  0.82 
1 1 1   11    5   25 o  281.856   5.2612  531.283   19.706   33.800  550.072   30.208  517.365   26.000  286.149   7.8707  277.562   6.9839 8.587402 10.52245  0.89 
1 1 1   11    5   26 o  520.259   5.8622  1819.28   40.904  136.000  1784.30   57.584  1854.91   58.113  515.205   8.3329  525.313   8.2477 -10.10773 11.72438  0.98 
1 1 1   11    5   27 o  365.592   5.5857  898.180   27.136   19.000  897.539   36.005  899.024   41.289  365.494   7.3443  365.691   8.4178 -0.1970215 11.17135  0.97 
1 1 1   11    5   28 o  319.507   5.0149  686.075   21.491   57.000  678.403   30.376  693.764   30.409  317.715   7.1279  321.299   7.0562 -3.583832 10.02978  0.93 
1 1 1   11    5   29 o   49.237   7.8311   16.983   5.0590  326.900   14.586   7.0739   19.492   7.2379   45.623   11.549   52.850   10.579 -7.226875 15.66220  0.51 
1 1 1   11    5   30 o  190.739   5.1987  245.489   13.161  ?   250.494   17.498  238.968   19.972  193.028   6.7585  188.450   7.9012 4.577805 10.39741     ? 
1 1 1   11    5   31 o  171.815   5.2469  199.721   11.971  ?   207.033   16.017  190.469   18.017  175.444   6.8066  168.186   7.9869 7.257599 10.49383     ? 
1 1 1   11    5   32 o   55.122   8.5538   21.291   6.1413  ?    22.890   9.0232   19.911   8.3824   57.064   12.161   53.180   12.033 3.883850 17.10765     ? 
1 1 1   11    5   33 o   93.485   5.8459   58.096   7.2473  ?    64.515   11.322   53.639   9.4334   97.773   8.6331   89.198   7.8848 8.575134 11.69187     ? 
1 1 1   11    5   34 o   32.280   8.0082   5.9672   4.3156  ?    8.2568   6.4823   4.1446   5.7837   35.618   11.718   28.943   10.918 6.674234 16.01645     ? 
1 1 1   11    5   35 o   62.562   7.4455   27.783   5.9252  ?    31.966   7.9223   22.472   8.9263   68.754   8.5907   56.369   12.163 12.38464 14.89090     ? 
1 1 1   11    5   36 o   81.930   5.7778   45.412   6.3307  ?    50.013   9.0465   40.996   8.8624   86.026   7.8402   77.835   8.4889 8.190895 11.55558     ? 
1 1 1   11    5   37 o  121.110   5.1169   99.105   8.3115  ?   100.627   11.839   97.626   11.671  122.027   7.2332  120.193   7.2397 1.834244 10.23389     ? 
1 1 1   11    5   38 o   56.287   8.1353   22.389   5.9235  ?    23.705   8.7165   21.260   8.0744   57.823   11.641   54.750   11.367 3.072918 16.27061     ? 
1 1 1   11    5   39 o  134.907   5.4886  124.172   9.7954  ?   119.317   14.984  127.795   12.944  132.447   8.4347  137.367   7.0253 -4.919525 10.97720     ? 
1 1 1   11    5   40 o   57.220   8.3924   23.395   6.2241  ?    24.253   9.0449   22.622   8.5782   58.210   11.984   56.230   11.752 1.980446 16.78472     ? 
1 1 1   11    5   41 f  128.191   6.4548  111.100   10.861  ?   119.668   17.500  105.733   13.851  131.923   9.8902  124.459   8.2971 7.463669 12.90962     ? 
1 1 1   11    5   42 o  147.785   5.5149  149.964   10.749  ?   143.523   16.587  154.628   14.115  144.778   8.5415  150.791   6.9786 -6.012985 11.02985     ? 
1 1 1   11    5   43 o  117.509   6.1203   94.684   9.6435  ?    97.859   13.706   91.571   13.571  119.491   8.5517  115.527   8.7580 3.963531 12.24068     ? 
1 1 1   11    5   44 o   26.096   7.7665   0.8805   4.5201  ?    2.0146   7.2667   0.1647   5.7728   28.342   11.725   23.850   10.189 4.491734 15.53298     ? 
1 1 1   11    5   45 o   22.941   7.5742  -5.4053   5.0261  ?   -5.4336   9.7187  -5.3949   5.8724   26.509   12.138   19.373   9.0636 7.136705 15.14834     ? 
1 1 1   11    5   46 o   28.221   6.9576  -0.1426   4.4748  ?  -12.6346   6.4448   11.485   6.2178   16.809   8.2575   39.633   11.200 -22.82422 13.91526     ? 
1 1 1   11    5   47 o   39.150   9.3140   10.678   6.0641  ?    15.268   8.4140   5.7158   8.7476   44.861   13.140   33.440   13.204 11.42120 18.62809     ? 
1 1 1   11    5   48 o  100.740   5.7342   70.801   7.7264  ?    65.681   11.014   75.761   10.841   96.980   8.4674  104.500   7.7347 -7.520111 11.46837     ? 
1 1 1   11    5   49 o   42.596   8.3035   13.606   5.1583  ?    19.409   7.3708   8.0361   7.2215   50.791   11.127   34.400   12.328 16.39101 16.60702     ? 
1 1 1   11    5   50 o   34.481   8.5725   7.2652   5.1439  ?    12.963   7.7906   2.8610   6.8492   41.140   12.776   27.823   11.433 13.31762 17.14502     ? 
1 1 1   11    5   51 o   25.760   7.4183  -0.1455   4.6285  ?    7.4113   6.5585  -7.6434   6.5329   32.553   11.739   18.966   9.0724 13.58662 14.83655     ? 
1 1 1   11    5   52 o   40.135   9.4322   12.458   5.8559  ?    9.8436   7.5025   16.534   9.3675   35.880   12.595   44.390   14.044 -8.510376 18.86444     ? 
1 1 1   11    5   53 o   36.934   8.9607   10.260   5.5976  ?    5.3601   7.4922   16.452   8.4214   30.029   12.098   43.839   13.222 -13.81051 17.92144     ? 
1 1 1   11    5   54 o   26.549   8.0870   1.7451   5.2981  ?   -1.3489   7.2084   5.3802   7.8135   23.359   10.602   29.738   12.215 -6.378660 16.17400     ? 
1 1 1   11    6    0 f  278.994   8.2079  524.943   28.807   90.000  526.895   49.989  523.972   35.249  279.078   13.425  278.911   9.4469 0.000000 0.000000  1.00 
1 1 1   11    6    1 o  424.152   6.1019  1208.32   34.713   0.3000  1223.58   49.220  1193.21   48.965  426.820   8.5974  421.484   8.6613 5.335999 12.20388  0.94 
1 1 1   11    6    2 o  464.384   6.6885  1444.61   39.330   59.000  1436.08   48.168  1461.67   68.127  462.469   7.7651  466.300   10.893 -3.831085 13.37707  0.93 
1 1 1   11    6    3 o  117.051   4.8106   92.463   7.4768  115.900   95.884   10.002   88.132   11.256  119.526   6.2390  114.577   7.3241 4.949516 9.621258  0.62 
1 1 1   11    6    4 o  165.191   4.8180  183.848   10.562   61.700  188.180   14.048  178.215   16.019  167.449   6.2548  162.933   7.3302 4.516022 9.636075  0.78 
1 1 1   11    6    5 o   93.418   7.4888   60.770   7.3927  347.900   62.177   8.2758   55.209   16.447   96.252   6.4103   90.584   13.537 5.668236 14.97763  0.25 
1 1 1   11    6    6 o  323.929   5.9505  702.831   24.419  151.300  699.332   29.927  709.801   42.240  322.789   6.9122  325.069   9.6879 -2.280121 11.90098  0.87 
1 1 1   11    6    7 o  254.231   5.0212  434.035   16.936   31.000  432.357   25.910  435.287   22.378  253.786   7.6114  254.676   6.5510 -0.8898010 10.04235  0.82 
1 1 1   11    6    8 o  411.215   6.7686  1137.01   36.586  332.800  1129.04   57.704  1142.37   47.311  409.948   10.494  412.483   8.5512 -2.534302 13.53715  0.94 
1 1 1   11    6    9 o  811.850   9.1958  4448.31   94.497  325.200  4482.16  116.086  4381.82  162.695  816.803   10.596  806.896   15.033 9.906860 18.39157  0.98 
1 1 1   11    6   10 o  956.865   10.896  6153.58  136.960  124.900  6116.54  176.424  6209.76  217.276  953.596   13.793  960.134   16.872 -6.537720 21.79230  0.99 
1 1 1   11    6   11 o  317.637   5.8915  668.449   23.794  133.800  650.191   29.120  705.127   41.273  311.249   6.9752  324.026   9.4965 -12.77689 11.78296  0.85 
1 1 1   11    6   12 o  194.226   5.5843  255.258   13.715   16.500  259.432   16.870  247.120   23.557  196.619   6.3966  191.832   9.1554 4.786743 11.16868  0.84 
1 1 1   11    6   13 o  659.078   7.5765  2918.24   66.976  342.200  2939.31   95.038  2897.46   94.402  661.441   10.712  656.715   10.717 4.726440 15.15291  0.94 
1 1 1   11    6   14 o  388.560   6.6445  1013.54   33.924   84.700  1015.65   53.690  1012.14   43.768  388.845   10.294  388.277   8.4041 0.5680237 13.28905  0.97 
1 1 1   11    6   15 o  554.939   6.4534  2067.17   47.550  209.000  2072.81   72.634  2062.95   62.903  555.553   9.7475  554.326   8.4602 1.226746 12.90688  0.97 
1 1 1   11    6   16 o  972.795   9.2375  6365.73  119.312  238.200  6346.16  181.988  6380.48  158.008  971.300   13.969  974.291   12.091 -2.991089 18.47506  0.99 
1 1 1   11    6   17 f  374.612   5.1266  941.945   25.757  315.300  923.850   36.302  960.289   36.551  370.987   7.2953  378.237   7.2045 -7.249817 10.25312  0.96 
1 1 1   11    6   18 o  360.143   5.0962  870.615   24.611  261.400  898.836   34.988  842.975   34.626  365.924   7.1285  354.363   7.2849 11.56036 10.19245  0.91 
1 1 1   11    6   19 o  538.947   6.3982  1954.45   45.764  191.500  1927.30   69.727  1975.01   60.656  535.588   9.7062  542.307   8.3388 -6.718384 12.79632  0.96 
1 1 1   11    6   20 o  478.086   6.0830  1540.10   38.579  250.300  1499.93   58.680  1570.69   51.199  472.521   9.2585  483.651   7.8924 -11.12961 12.16591  0.95 
1 1 1   11    6   21 o  210.962   5.7890  300.025   15.478  348.600  302.412   19.040  295.372   26.579  212.252   6.6878  209.671   9.4511 2.581070 11.57795  0.92 
1 1 1   11    6   22 o  265.691   5.2288  474.952   18.430  254.100  480.513   24.406  467.573   28.113  267.530   6.8015  263.852   7.9436 3.678314 10.45761  0.93 
1 1 1   11    6   23 o  368.990   5.5759  916.063   27.299  258.200  904.502   41.649  924.770   36.146  366.900   8.4632  371.080   7.2622 -4.180237 11.15188  0.94 
1 1 1   11    6   24 o  317.863   6.0851  681.283   24.487  123.700  671.660   42.157  686.182   30.081  316.061   9.9444  319.665   7.0158 -3.604218 12.17015  0.94 
1 1 1   11    6   25 f   92.673   5.7666   57.315   7.1201  138.500   61.061   10.835   54.469   9.4456   95.311   8.4757   90.034   7.8216 5.276787 11.53325  0.48 
1 1 1   11    6   26 o  246.691   5.2133  410.208   17.057   34.300  399.609   25.969  418.250   22.620  243.843   7.9399  249.538   6.7583 -5.695511 10.42670  0.89 
1 1 1   11    6   27 o   70.236   6.3783   33.290   5.9691  104.900   37.971   8.4899   28.714   8.3942   75.148   8.4229   65.324   9.5804 9.824043 12.75654  0.79 
1 1 1   11    6   28 o  176.988   5.5690  210.644   13.218   63.800  205.440   18.620  215.931   18.767  174.781   7.9427  179.196   7.8081 -4.415512 11.13791  0.78 
1 1 1   11    6   29 o  200.138   5.2087  270.397   13.805  ?   276.469   18.246  262.268   21.111  202.820   6.7070  197.456   7.9712 5.364777 10.41746     ? 
1 1 1   11    6   30 o  270.715   4.9268  492.831   17.888  ?   484.563   25.142  501.307   25.457  268.415   6.9834  273.016   6.9518 -4.601624 9.853701     ? 
1 1 1   11    6   31 o   74.591   7.6518   36.457   7.5378  ?    30.198   9.7367   45.818   11.908   66.843   10.860   82.340   10.782 -15.49635 15.30351     ? 
1 1 1   11    6   32 o  206.017   5.6291  286.121   15.547  ?   277.657   22.082  294.439   21.893  202.976   8.1110  209.058   7.8075 -6.081436 11.25817     ? 
1 1 1   11    6   33 o  262.144   6.2840  461.618   21.741  ?   478.457   34.193  450.191   28.167  265.980   9.5844  258.307   8.1298 7.673004 12.56804     ? 
1 1 1   11    6   34 o  171.455   5.2524  197.805   11.955  ?   195.203   15.770  201.321   18.333  170.197   6.9080  172.714   7.9139 -2.517273 10.50478     ? 
1 1 1   11    6   35 o   71.839   6.7476   35.922   6.3014  ?    40.049   8.2834   30.253   9.7081   76.982   8.0223   66.697   10.852 10.28474 13.49519     ? 
1 1 1   11    6   36 o   71.464   6.1424   34.611   5.8704  ?    38.072   8.3761   31.270   8.2297   75.006   8.3258   67.922   9.0333 7.083549 12.28489     ? 
1 1 1   11    6   37 o  115.165   5.1525   89.607   7.9435  ?    97.585   11.408   82.099   11.067  120.164   7.0782  110.167   7.4896 9.997238 10.30507     ? 
1 1 1   11    6   38 o   32.217   7.2883   4.9272   4.1717  ?    12.734   6.1791  -1.6114   5.6550   42.341   10.835   22.093   9.7507 20.24731 14.57670     ? 
1 1 1   11    6   39 o  142.298   5.4007  138.169   10.173  ?   132.643   15.523  142.329   13.468  139.639   8.2878  144.956   6.9271 -5.317383 10.80144     ? 
1 1 1   11    6   40 o   54.880   7.7116   20.517   5.5451  ?    13.259   7.2940   30.456   8.5356   43.092   12.114   66.667   9.5454 -23.57531 15.42320     ? 
1 1 1   11    6   41 o   73.601   6.5812   36.865   6.4629  ?    34.503   8.6189   39.899   9.7683   70.972   9.0540   76.230   9.5537 -5.257881 13.16234     ? 
1 1 1   11    6   42 o   61.391   7.0104   26.434   5.6190  ?    29.382   7.9881   23.547   7.9055   65.358   9.1121   57.424   10.656 7.933945 14.02085     ? 
1 1 1   11    6   43 o   39.625   6.4809   5.9785   4.9248  ?   -8.6750   6.5567   24.946   7.4598   19.021   9.0960   60.228   9.2343 -41.20672 12.96184     ? 
1 1 1   11    6   44 o   99.414   5.8617   67.789   7.7941  ?    65.430   10.563   70.608   11.547   97.587   8.0702  101.241   8.5035 -3.654190 11.72338     ? 
1 1 1   11    6   45 o   66.011   9.5542   34.730   7.6832  ?    25.177   13.616   39.193   9.3062   56.982   16.723   75.040   9.2460 -18.05777 19.10844     ? 
1 1 1   11    6   46 o   84.719   6.6235   50.859   7.3974  ?    46.418   11.226   54.266   9.8342   81.021   10.331   88.417   8.2924 -7.396393 13.24704     ? 
1 1 1   11    6   47 o   35.778   8.9095   6.9420   5.8680  ?   -0.1030   8.0455   14.949   8.5774   27.174   11.820   44.382   13.334 -17.20799 17.81910     ? 
1 1 1   11    6   48 o   92.887   6.3868   61.067   7.8182  ?    58.016   12.041   63.292   10.280   90.424   9.9274   95.350   8.0381 -4.926643 12.77359     ? 
1 1 1   11    6   49 o   30.738   8.4263   5.2736   4.9614  ?    4.4909   7.3872   5.9168   6.6966   30.285   12.078   31.191   11.753 -0.9061146 16.85267     ? 
1 1 1   11    6   50 o  102.790   20.419  131.334   30.715  ?   112.983   54.272  139.981   37.256   85.165   33.107  120.415   23.910 -35.24995 40.83788     ? 
1 1 1   11    6   51 o   53.165   8.9278   23.158   6.1527  ?    20.913   10.126   24.472   7.7469   49.773   14.367   56.557   10.602 -6.784275 17.85550     ? 
1 1 1   11    6   52 o   44.099   9.9522   16.494   6.6498  ?    15.642   9.6926   17.251   9.1401   42.999   14.338   45.199   13.806 -2.199799 19.90433     ? 
1 1 1   11    6   53 o   36.496   8.5081   7.9980   5.7872  ?    20.128   8.6336  -1.8989   7.7986   48.756   12.974   24.236   11.010 24.52072 17.01621     ? 
1 1 1   11    6   54 o   23.447   7.3865  -2.1659   4.9234  ?    4.7262   7.3636  -7.7380   6.6210   28.442   11.787   18.453   8.9051 9.988947 14.77296     ? 
1 1 1   11    7    0 o  610.628   8.8521  2507.12   72.432  270.000  2493.75  102.203  2520.61  102.667  608.990   12.524  612.267   12.513 0.000000 0.000000  1.00 
1 1 1   11    7    1 o  418.030   5.2476  1173.04   29.422  274.500  1184.92   41.706  1161.27   41.514  420.139   7.4008  415.922   7.4415 4.216553 10.49513  0.97 
1 1 1   11    7    2 o  713.107   7.4038  3415.85   70.117  139.900  3410.34   92.834  3423.16  106.987  712.530   9.7136  713.683   11.176 -1.152466 14.80756  0.99 
1 1 1   11    7    3 o  158.970   4.8582  170.532   10.180  148.900  164.471   15.793  174.839   13.315  156.528   7.5222  161.412   6.1503 -4.883621 9.716480  0.49 
1 1 1   11    7    4 o  361.137   5.0106  875.154   24.266   46.300  900.440   34.598  850.673   34.044  366.272   7.0424  356.003   7.1295 10.26932 10.02122  0.88 
1 1 1   11    7    5 o  561.092   7.3468  2125.11   52.236  273.500  2146.24   64.279  2084.01   89.637  565.381   8.4763  556.802   12.002 8.579224 14.69357  0.96 
1 1 1   11    7    6 o  179.650   7.2866  218.193   15.338  198.400  219.678   17.823  213.952   30.117  180.910   7.3451  178.390   12.587 2.520172 14.57311  0.73 
1 1 1   11    7    7 o  410.532   6.7061  1121.88   36.249  178.900  1082.06   46.612  1182.81   57.660  401.444   8.6567  419.620   10.245 -18.17615 13.41229  0.97 
1 1 1   11    7    8 o  336.720   6.3287  760.571   28.029  185.900  757.489   36.211  765.177   44.270  335.910   8.0369  337.530   9.7786 -1.619110 12.65749  0.96 
1 1 1   11    7    9 o  449.846   6.2692  1358.08   37.808  304.400  1419.98   54.098  1298.97   52.861  459.867   8.7705  439.825   8.9604 20.04196 12.53841  0.92 
1 1 1   11    7   10 o  858.512   8.9979  4955.29  103.610   45.400  4997.22  147.087  4914.01  145.973  862.117   12.720  854.907   12.730 7.209534 17.99577  0.99 
1 1 1   11    7   11 o  918.764   13.420  5706.60  143.282  150.900  5665.32  285.572  5720.49  165.640  915.249   23.262  922.279   13.390 -7.030701 26.84069  0.98 
1 1 1   11    7   12 o  460.795   7.0392  1406.95   42.656  311.100  1520.82   68.427  1334.58   54.553  475.783   10.722  445.807   9.1232 29.97595 14.07849  0.98 
1 1 1   11    7   13 o  859.756   12.850  5027.65  128.516  335.000  4889.79  254.438  5074.86  148.906  850.692   22.299  868.820   12.778 -18.12726 25.70053  0.99 
1 1 1   11    7   14 o  538.934   6.3471  1943.69   45.421   29.900  1995.41   69.738  1905.58   59.859  545.098   9.5383  532.770   8.3765 12.32825 12.69429  0.97 
1 1 1   11    7   15 o  612.719   6.3030  2520.83   51.800  120.700  2497.76   73.113  2544.09   73.399  609.902   8.9374  615.536   8.8902 -5.633301 12.60607  0.98 
1 1 1   11    7   16 o  775.714   7.2809  4042.46   75.753   30.200  4087.62  107.527  3997.96  106.739  780.018   10.278  771.410   10.316 8.607910 14.56184  0.98 
1 1 1   11    7   17 o  648.205   6.5136  2822.21   56.631  140.900  2826.07   80.128  2818.35   80.050  648.649   9.2097  647.761   9.2134 0.8875122 13.02713  0.99 
1 1 1   11    7   18 o  373.567   5.1376  936.862   25.742  141.800  929.258   36.384  944.483   36.426  372.048   7.2910  375.086   7.2403 -3.038116 10.27520  0.95 
1 1 1   11    7   19 o  689.125   7.3017  3194.73   66.830  314.900  3214.97   88.680  3168.13  101.669  691.756   9.5576  686.493   11.041 5.263123 14.60345  0.98 
1 1 1   11    7   20 o  183.076   5.0815  223.264   12.370   97.000  237.827   19.005  212.558   16.295  188.206   7.5285  177.945   6.8270 10.26096 10.16296  0.92 
1 1 1   11    7   21 o  267.653   4.8208  480.900   17.304  236.300  492.785   24.586  469.233   24.359  270.932   6.7654  264.374   6.8694 6.557800 9.641570  0.89 
1 1 1   11    7   22 o  373.325   5.9845  936.359   29.962  142.900  912.054   42.182  961.107   42.565  368.430   8.5358  378.220   8.3904 -9.789948 11.96907  0.94 
1 1 1   11    7   23 o  383.342   5.6326  985.751   28.653  347.000  996.617   43.950  977.718   37.788  385.133   8.5080  381.552   7.3838 3.581146 11.26527  0.95 
1 1 1   11    7   24 o  364.613   5.1566  892.901   25.218   48.300  903.328   35.776  882.603   35.552  366.730   7.2730  362.496   7.3119 4.234344 10.31315  0.94 
1 1 1   11    7   25 o  276.721   4.9112  514.398   18.221   38.800  535.087   25.889  494.092   25.648  282.242   6.8387  271.201   7.0507 11.04056 9.822491  0.88 
1 1 1   11    7   26 o  304.280   5.3704  623.356   21.671  112.900  614.001   33.102  630.373   28.669  302.231   8.1658  306.329   6.9776 -4.097748 10.74086  0.97 
1 1 1   11    7   27 o   82.479   5.7796   45.733   6.3904  125.300   47.893   9.1281   43.657   8.9493   84.391   8.0642   80.567   8.2814 3.824074 11.55914  0.78 
1 1 1   11    7   28 o   82.715   7.4355   48.588   7.4702  110.400   52.688   9.0736   39.962   13.160   88.520   7.6421   76.911   12.757 11.60831 14.87107  0.68 
1 1 1   11    7   29 o  117.134   5.5075   91.510   8.5740  ?    86.750   11.269   98.052   13.212  113.567   7.3981  120.701   8.1607 -7.133339 11.01498     ? 
1 1 1   11    7   30 f  193.019   5.1593  250.637   13.257  ?   250.217   17.692  251.175   20.020  192.874   6.8386  193.165   7.7270 -0.2906342 10.31857     ? 
1 1 1   11    7   31 o  128.414   5.4929  111.368   9.3227  ?   109.168   14.396  112.957   12.234  127.271   8.4333  129.557   7.0404 -2.286469 10.98578     ? 
1 1 1   11    7   32 o  205.494   5.1978  286.036   14.156  ?   273.353   21.484  295.768   18.819  201.368   7.9542  209.620   6.6931 -8.251602 10.39557     ? 
1 1 1   11    7   33 o   85.319   6.2132   50.057   6.9457  ?    44.328   10.667   54.275   9.1518   80.926   9.8271   89.711   7.6056 -8.785576 12.42648     ? 
1 1 1   11    7   34 o   32.142   7.4611   5.7920   4.1485  ?    0.3392   5.9282   11.025   5.8074   24.650   10.419   39.634   10.682 -14.98396 14.92223     ? 
1 1 1   11    7   35 o  179.159   5.2957  217.354   12.560  ?   220.612   16.553  212.933   19.281  180.851   6.8241  177.468   8.1000 3.383057 10.59140     ? 
1 1 1   11    7   36 o  131.997   5.0287  117.848   8.8871  ?   110.247   12.607  125.355   12.530  127.727   7.3590  136.266   6.8553 -8.539146 10.05730     ? 
1 1 1   11    7   37 o  145.821   4.9534  143.590   9.6799  ?   152.330   13.912  135.387   13.477  150.134   6.9085  141.508   7.1006 8.626251 9.906858     ? 
1 1 1   11    7   38 o   54.463   7.3509   20.567   5.2503  ?    23.972   7.6732   17.569   7.1996   59.262   9.6533   49.664   11.089 9.598022 14.70176     ? 
1 1 1   11    7   39 o   36.099   8.5458   8.5006   4.8083  ?    8.9159   7.5462   8.2169   6.2387   37.103   12.650   35.095   11.493 2.007545 17.09169     ? 
1 1 1   11    7   40 o   21.720   6.7486  -1.9871   3.9379  ?   -5.4486   5.7475   1.0754   5.4061   19.210   8.9809   24.230   10.076 -5.020365 13.49720     ? 
1 1 1   11    7   41 o  109.912   5.8278   81.362   8.4970  ?    75.252   11.073   90.111   13.251  105.054   7.8582  114.770   8.6081 -9.716248 11.65552     ? 
1 1 1   11    7   42 o   84.388   7.1500   48.733   7.6640  ?    47.585   9.3907   51.023   13.262   83.320   8.4028   85.455   11.571 -2.134560 14.30001     ? 
1 1 1   11    7   43 f   30.395   8.2973   3.6627   5.2835  ?    8.2836   6.3973  -6.2520   9.3707   35.093   11.646   25.697   11.822 9.395309 16.59463     ? 
1 1 1   11    7   44 o   80.225   7.2852   44.895   7.5494  ?    44.508   9.4751   45.567   12.493   80.202   8.8079   80.247   11.607 -0.4494476E-01 14.57034     ? 
1 1 1   11    7   45 o   58.170   9.8126   26.404   7.6082  ?    19.480   12.691   30.288   9.5059   50.828   16.374   65.513   10.818 -14.68499 19.62527     ? 
1 1 1   11    7   46 o   93.012   7.2135   60.036   8.8962  ?    52.529   11.570   70.892   13.914   86.146   10.014   99.878   10.386 -13.73236 14.42700     ? 
1 1 1   11    7   47 o   71.072   7.3845   35.619   6.9894  ?    30.579   9.3557   41.985   10.515   65.356   10.673   76.787   10.209 -11.43094 14.76902     ? 
1 1 1   11    7   48 o   33.831   8.4431   7.0085   5.0074  ?    11.634   7.2822   2.8597   6.8967   39.558   12.364   28.103   11.502 11.45501 16.88623     ? 
1 1 1   11    7   49 o   50.402   8.6900   19.678   5.8161  ?    18.448   8.6189   20.706   7.8809   48.611   12.976   52.192   11.562 -3.581127 17.37991     ? 
1 1 1   11    7   50 o   13.027   6.5081 -16.1223   3.6395  ?  -22.1922   5.7777 -12.1293   4.6860  ?   ?    13.027   6.5081      ?      ?     ? 
1 1 1   11    7   51 o   37.743   8.7453   6.9791   5.4638  ?    21.969   9.7735   0.1647   6.5897   51.169   13.886   24.317   10.635 26.85133 17.49065     ? 
1 1 1   11    7   52 o   25.101   7.7219  -0.6281   4.8750  ?    4.9275   7.7787  -4.2215   6.2559   30.008   12.241   20.194   9.4171 9.813704 15.44383     ? 
1 1 1   11    7   53 o   26.391   8.1676   0.0656   5.7008  ?    4.7758   8.0925  -4.5744   8.0320   29.928   12.376   22.853   10.662 7.074461 16.33521     ? 
1 1 1   11    7   54 o   31.810   8.1415   3.3272   5.2864  ?    17.948   8.5598  -5.6874   6.7213   44.003   13.343   19.616   9.3329 24.38627 16.28302     ? 
1 1 1   11    8    0 o  231.950   7.8322  359.899   23.022   90.000  375.424   39.624  351.987   28.286  235.443   12.630  228.457   9.2656 0.000000 0.000000  0.74 
1 1 1   11    8    1 o  254.531   5.3230  434.870   18.171  284.600  442.779   25.762  427.041   25.634  256.836   7.4784  252.227   7.5769 4.608505 10.64592  0.77 
1 1 1   11    8    2 o  252.810   5.5853  426.028   17.974  319.200  419.634   22.085  438.571   30.932  250.058   6.5845  255.562   9.0236 -5.503876 11.17059  0.91 
1 1 1   11    8    3 o  789.308   10.384  4192.31  109.930  321.800  4179.94  155.799  4204.58  155.132  788.139   14.738  790.478   14.631 -2.338562 20.76747  0.99 
1 1 1   11    8    4 o  125.502   5.8261  105.351   9.4884   81.500  107.287   15.593  104.213   11.957  126.398   9.1974  124.606   7.1541 1.791428 11.65215  0.66 
1 1 1   11    8    5 o  592.549   7.1184  2358.04   56.571  147.600  2396.35   80.600  2320.84   79.420  597.292   10.061  587.805   10.073 9.486877 14.23685  0.96 
1 1 1   11    8    6 o  326.697   5.2752  716.979   22.846  168.700  712.624   35.037  720.200   30.133  325.811   8.0174  327.582   6.8579 -1.771240 10.55031  0.84 
1 1 1   11    8    7 o  251.804   5.0296  425.658   16.802  100.400  424.919   25.720  426.207   22.192  251.599   7.6213  252.009   6.5654 -0.4104462 10.05929  0.69 
1 1 1   11    8    8 o  262.008   5.0701  463.962   17.594  203.400  438.536   26.679  483.530   23.405  255.593   7.7822  268.423   6.5007 -12.83035 10.14011  0.98 
1 1 1   11    8    9 o  420.524   5.7210  1190.02   31.916  135.900  1167.46   48.638  1207.08   42.296  416.981   8.6963  424.066   7.4360 -7.085083 11.44206  0.94 
1 1 1   11    8   10 o  479.899   7.1750  1543.36   45.276   52.600  1565.14   71.709  1528.93   58.385  482.634   11.077  477.163   9.1224 5.471313 14.35006  0.96 
1 1 1   11    8   11 o  236.167   7.4633  385.530   18.799   62.800  356.875   41.524  392.917   21.083  230.364   13.439  241.971   6.4961 -11.60764 14.92653  0.96 
1 1 1   11    8   12 o  154.483   5.8544  162.102   11.818  131.200  151.309   18.629  169.371   15.289  150.109   9.2524  158.857   7.1755 -8.747253 11.70877  0.92 
1 1 1   11    8   13 o  590.390   6.6706  2347.42   52.292  130.800  2291.69   79.300  2390.29   69.558  584.113   10.122  596.667   8.6914 -12.55463 13.34126  0.98 
1 1 1   11    8   14 o  369.917   5.5310  921.749   27.133  219.200  940.813   35.986  896.631   41.307  374.394   7.1660  365.440   8.4272 8.953552 11.06207  0.96 
1 1 1   11    8   15 o  856.808   8.4192  4941.04   95.804  262.200  4977.88  127.150  4892.64  145.712  860.656   11.014  852.961   12.736 7.695313 16.83839  0.99 
1 1 1   11    8   16 o  197.602   4.6521  262.077   12.330  193.200  264.279   17.443  259.877   17.430  198.433   6.5538  196.772   6.6041 1.660843 9.304129  0.94 
1 1 1   11    8   17 o  773.287   7.2720  4018.37   75.424   70.800  3983.01  106.404  4054.08  106.929  769.865   10.304  776.709   10.264 -6.844666 14.54398  0.98 
1 1 1   11    8   18 o  445.208   5.4477  1330.84   32.531  283.800  1330.20   46.037  1331.48   45.976  445.100   7.7113  445.316   7.6972 -0.2160339 10.89547  0.96 
1 1 1   11    8   19 o  208.200   4.6959  290.964   13.114  173.100  292.000   18.576  289.935   18.515  208.569   6.6402  207.831   6.6419 0.7387085 9.391824  0.77 
1 1 1   11    8   20 o  488.613   6.1342  1604.79   39.771  187.700  1596.64   60.780  1610.88   52.593  487.469   9.2959  489.757   8.0062 -2.288208 12.26833  0.95 
1 1 1   11    8   21 o  181.848   5.1393  222.622   12.390  196.400  218.331   18.926  225.840   16.391  180.291   7.8265  183.404   6.6630 -3.113281 10.27864  0.94 
1 1 1   11    8   22 o  331.439   5.8095  738.021   25.826   64.300  742.960   36.547  733.094   36.501  332.549   8.1935  330.330   8.2383 2.218567 11.61909  0.82 
1 1 1   11    8   23 o  511.688   5.8027  1758.93   39.822  214.400  1793.05   56.632  1725.55   56.006  516.601   8.1731  506.776   8.2394 9.824860 11.60548  0.97 
1 1 1   11    8   24 o  224.800   4.7837  339.425   14.424  242.000  341.465   20.409  337.390   20.388  225.475   6.7484  224.124   6.7819 1.351151 9.567409  0.86 
1 1 1   11    8   25 o  241.370   4.8150  391.346   15.584   84.300  378.453   21.965  404.414   22.113  237.362   6.8990  245.378   6.7188 -8.016479 9.630092  0.71 
1 1 1   11    8   26 o  215.554   4.7966  312.163   13.868   54.200  310.096   19.564  314.250   19.661  214.837   6.7893  216.272   6.7776 -1.435013 9.593272  0.93 
1 1 1   11    8   27 o  296.098   5.3617  588.730   21.062  246.000  594.540   32.332  584.447   27.760  297.311   8.1076  294.884   7.0184 2.426910 10.72342  0.96 
1 1 1   11    8   28 o  455.273   6.0145  1397.42   36.352  ?   1412.33   48.231  1377.81   55.311  458.209   7.8476  452.336   9.1165 5.872711 12.02891     ? 
1 1 1   11    8   29 o  197.249   5.7417  257.800   14.526  ?   248.292   17.920  276.017   24.805  192.134   6.9536  202.364   9.1387 -10.22993 11.48338     ? 
1 1 1   11    8   30 o   75.431   6.3594   38.015   6.3207  ?    40.188   10.034   36.586   8.1382   77.169   9.6945   73.694   8.2333 3.475288 12.71887     ? 
1 1 1   11    8   31 o  135.395   5.2932  121.041   9.5160  ?   142.588   14.759  105.712   12.449  145.499   7.5629  125.290   7.4077 20.20834 10.58639     ? 
1 1 1   11    8   32 o  206.026   4.8409  285.804   13.375  ?   291.878   19.118  279.980   18.719  208.169   6.8471  203.882   6.8450 4.286743 9.681741     ? 
1 1 1   11    8   33 o  408.422   5.8303  1125.58   31.590  ?   1131.83   48.436  1120.95   41.673  409.205   8.8248  407.638   7.6218 1.567261 11.66056     ? 
1 1 1   11    8   34 o  117.230   5.1835   92.853   8.1417  ?    89.004   11.605   96.583   11.425  114.814   7.5360  119.646   7.1191 -4.832130 10.36693     ? 
1 1 1   11    8   35 o  170.660   5.2694  197.471   11.915  ?   201.770   15.770  191.753   18.187  172.935   6.7987  168.385   8.0525 4.549713 10.53871     ? 
1 1 1   11    8   36 o   73.224   5.9881   36.502   5.8560  ?    33.556   8.4259   39.254   8.1445   70.310   8.9347   76.138   7.9751 -5.828072 11.97628     ? 
1 1 1   11    8   37 o  135.648   4.9965  124.449   9.0868  ?   129.585   12.938  119.450   12.765  138.426   6.9681  132.871   7.1627 5.554886 9.992949     ? 
1 1 1   11    8   38 o  139.419   4.9852  131.689   9.3224  ?   131.816   13.206  131.563   13.162  139.484   7.0586  139.354   7.0417 0.1301117 9.970442     ? 
1 1 1   11    8   39 o   69.755   14.135   37.326   14.589  ?    48.736   19.486   22.772   22.008   80.722   18.406   58.789   21.458 21.93322 28.27035     ? 
1 1 1   11    8   40 o   99.161   6.0628   68.980   7.8213  ?    57.688   11.975   77.382   10.329   91.625   9.7436  106.698   7.2174 -15.07342 12.12555     ? 
1 1 1   11    8   41 f   76.426   6.0350   40.189   6.1469  ?    35.139   8.7080   45.205   8.6781   71.514   9.0783   81.339   7.9543 -9.825462 12.07006     ? 
1 1 1   11    8   42 o   32.720   8.7352   5.8050   5.1791  ?    7.0050   6.4584   3.6432   8.6688   33.336   11.687   32.104   12.986 1.231895 17.47034     ? 
1 1 1   11    8   43 o   32.463   8.3846   6.1721   4.7640  ?    5.0432   6.5785   7.4170   6.9084   30.736   11.632   34.191   12.079 -3.455734 16.76916     ? 
1 1 1   11    8   44 o   58.843   8.6340   25.488   6.5716  ?    25.684   9.7225   25.323   8.9169   58.869   12.687   58.818   11.714 0.5123901E-01 17.26806     ? 
1 1 1   11    8   45 o   79.885   7.5632   45.286   7.8829  ?    44.344   12.598   45.892   10.106   78.695   11.935   81.075   9.2930 -2.379845 15.12639     ? 
1 1 1   11    8   46 o   53.605   8.2047   21.356   5.7209  ?    23.403   8.4085   19.591   7.8063   56.054   11.567   51.157   11.639 4.897427 16.40945     ? 
1 1 1   11    8   47 o  123.972   5.9145  106.540   9.7760  ?   101.269   13.012  113.373   14.814  120.657   8.0399  127.288   8.6766 -6.631638 11.82897     ? 
1 1 1   11    8   48 o   80.800   6.4059   46.120   6.9267  ?    50.562   10.130   42.218   9.4929   84.499   8.9377   77.101   9.1794 7.397743 12.81184     ? 
1 1 1   11    8   49 o   28.054   10.098  -9.4574   3.3916  ?    5.0477   4.8499 -23.3404   4.7448   28.054   10.098  ?   ?       ?      ?     ? 
1 1 1   11    8   50 o   24.115   7.6542  -1.6348   5.0530  ?   -1.6904   7.9848  -1.5977   6.5259   25.283   11.345   22.946   10.279 2.337347 15.30844     ? 
1 1 1   11    8   51 o   20.502   6.7019  -3.5210   4.2954  ?   -6.3236   7.0105  -1.8365   5.4351   20.471   9.6782   20.533   9.2732 -0.6178093E-01 13.40372     ? 
1 1 1   11    8   52 o   26.608   7.8968  -0.7820   5.1789  ?    8.7138   8.0070  -7.6116   6.7906   34.060   12.847   19.157   9.1863 14.90240 15.79362     ? 
1 1 1   11    8   53 o   19.050   6.4881  -8.1814   4.8911  ?   -9.6844   6.6986  -6.4652   7.1583   17.864   8.6992   20.235   9.6284 -2.370644 12.97624     ? 
1 1 1   11    9    0 o  602.788   8.7940  2442.76   71.030   90.000  2416.66  100.105  2469.21  100.803  599.539   12.461  606.037   12.413 0.000000 0.000000  1.00 
1 1 1   11    9    1 o  749.945   7.0823  3777.68   71.240  116.200  3801.84  100.971  3753.73  100.528  752.334   10.006  747.556   10.026 4.777405 14.16469  0.99 
1 1 1   11    9    2 o  248.518   4.9796  414.208   16.468  263.300  412.051   21.926  417.000   24.942  247.788   6.5972  249.248   7.4606 -1.460190 9.959107  0.87 
1 1 1   11    9    3 o  470.800   5.5096  1487.69   34.789   1.4000  1510.92   49.540  1465.10   48.866  474.424   7.7851  467.175   7.7984 7.248901 11.01918  0.96 
1 1 1   11    9    4 o  550.580   6.4078  2040.29   46.875  105.000  2071.16   62.420  2000.36   70.984  555.419   8.3788  545.741   9.6973 9.677917 12.81569  0.97 
1 1 1   11    9    5 o  611.967   6.7888  2519.57   55.095  303.100  2485.78   84.206  2544.85   72.853  608.305   10.320  615.629   8.8228 -7.323914 13.57762  0.98 
1 1 1   11    9    6 o   70.345   5.6784   32.942   5.3234   91.300   38.714   7.9019   28.146   7.2034   75.942   7.7575   64.748   8.2943 11.19350 11.35673  0.60 
1 1 1   11    9    7 o  307.246   7.8136  633.471   27.893  245.800  635.945   55.801  632.647   32.204  307.500   13.529  306.992   7.8210 0.5080261 15.62724  0.92 
1 1 1   11    9    8 o  296.154   6.1537  587.960   24.009  215.100  593.818   37.767  583.987   31.103  297.358   9.4690  294.949   7.8619 2.408661 12.30739  0.87 
1 1 1   11    9    9 o   93.137   5.9059   58.686   7.2622  233.200   55.497   11.140   61.042   9.5770   90.910   9.1357   95.364   7.4872 -4.453438 11.81185  0.40 
1 1 1   11    9   10 f  508.000   5.7285  1731.96   39.024  191.900  1784.04   55.638  1681.53   54.749  515.518   8.0465  500.481   8.1558 15.03729 11.45699  0.98 
1 1 1   11    9   11 o  334.006   4.9407  748.711   22.134  236.900  756.213   31.363  741.268   31.242  335.674   6.9659  332.339   7.0085 3.335144 9.881481  0.98 
1 1 1   11    9   12 o  389.230   5.6028  1020.77   28.920  350.200  990.779   44.002  1043.58   38.371  384.148   8.5399  394.312   7.2550 -10.16403 11.20559  0.96 
1 1 1   11    9   13 o  206.689   5.5892  285.122   14.660  135.500  291.937   25.357  281.700   17.967  208.500   9.0669  204.878   6.5383 3.622314 11.17849  0.85 
1 1 1   11    9   14 o  959.715   8.4696  6191.83  109.018  139.900  6091.13  153.342  6294.76  155.021  951.819   12.011  967.612   11.944 -15.79248 16.93919  0.99 
1 1 1   11    9   15 o  652.061   7.0502  2851.91   61.021   67.800  2823.65   80.503  2890.08   93.554  648.354   9.2571  655.768   10.636 -7.414490 14.10048  0.98 
1 1 1   11    9   16 o  326.931   4.9539  717.483   21.723   73.900  725.016   30.794  710.021   30.648  328.640   6.9859  325.223   7.0259 3.417938 9.907883  0.75 
1 1 1   11    9   17 o  259.113   4.7633  450.652   16.554  342.900  453.688   23.503  447.663   23.320  259.979   6.7401  258.247   6.7325 1.731873 9.526593  0.94 
1 1 1   11    9   18 o  321.456   5.3255  693.221   22.754  296.600  689.507   30.174  698.118   34.645  320.483   7.0194  322.429   8.0108 -1.946045 10.65105  0.72 
1 1 1   11    9   19 o  298.191   5.2678  596.910   20.888  141.900  595.965   27.770  598.142   31.700  297.943   6.9489  298.439   7.9191 -0.4962463 10.53562  0.97 
1 1 1   11    9   20 o  193.535   5.1313  250.926   13.159  188.500  255.372   20.332  247.721   17.261  194.988   7.7741  192.082   6.6997 2.905350 10.26266  0.80 
1 1 1   11    9   21 o  369.166   5.1503  915.219   25.495  340.100  884.944   35.885  946.074   36.227  362.996   7.3704  375.337   7.1959 -12.34073 10.30069  0.94 
1 1 1   11    9   22 o  229.034   5.1557  350.806   15.686  237.600  341.990   20.674  362.765   24.080  225.678   6.8299  232.391   7.7252 -6.712936 10.31143  0.90 
1 1 1   11    9   23 o  200.591   5.1463  271.677   13.709   9.7000  281.083   18.334  259.749   20.646  204.576   6.6814  196.606   7.8293 7.969757 10.29265  0.88 
1 1 1   11    9   24 o  454.398   5.9728  1385.35   36.012   65.100  1406.25   55.310  1369.98   47.447  457.290   9.0176  451.505   7.8347 5.785065 11.94569  0.97 
1 1 1   11    9   25 o  257.216   4.8838  444.426   16.847  197.500  454.319   23.968  434.766   23.685  260.047   6.8717  254.385   6.9417 5.662308 9.767651  0.91 
1 1 1   11    9   26 o   50.241   7.8394   18.146   5.2321  351.900   12.483   7.9968   22.384   6.9183   42.811   12.878   57.672   8.9436 -14.86067 15.67885  0.40 
1 1 1   11    9   27 o  331.920   6.5694  748.404   28.658  ?   777.683   37.413  706.838   44.578  339.992   8.2042  323.848   10.263 16.14423 13.13881     ? 
1 1 1   11    9   28 o  404.327   6.1604  1101.22   33.407  ?   1088.89   47.307  1113.49   47.183  402.057   8.7724  406.597   8.6516 -4.540588 12.32090     ? 
1 1 1   11    9   29 o  233.597   5.6118  367.643   17.573  ?   354.553   24.927  380.575   24.776  229.441   8.0998  237.752   7.7694 -8.310852 11.22368     ? 
1 1 1   11    9   30 o  138.718   6.0725  127.715   10.714  ?   136.036   18.606  123.588   13.105  141.938   9.7729  135.498   7.2106 6.439941 12.14506     ? 
1 1 1   11    9   31 o   80.538   5.8194   44.155   6.2142  ?    36.885   8.8563   51.204   8.7215   73.906   8.9340   87.169   7.4594 -13.26272 11.63870     ? 
1 1 1   11    9   32 o  204.641   4.8329  282.128   13.251  ?   299.673   18.886  265.114   18.598  210.929   6.6754  198.353   6.9904 12.57619 9.665750     ? 
1 1 1   11    9   33 o  139.850   5.3503  132.752   9.8995  ?   127.157   15.129  136.942   13.091  137.178   8.2224  142.522   6.8481 -5.344406 10.70068     ? 
1 1 1   11    9   34 o  167.359   4.8709  189.074   10.927  ?   182.948   15.549  195.049   15.358  164.657   7.0404  170.060   6.7330 -5.402939 9.741708     ? 
1 1 1   11    9   35 o  153.587   5.3057  158.500   10.834  ?   152.531   14.287  166.576   16.618  150.271   7.0885  156.902   7.8965 -6.631424 10.61139     ? 
1 1 1   11    9   36 o   72.501   5.9901   35.815   5.7993  ?    33.031   8.3657   38.391   8.0464   69.728   8.9448   75.273   7.9697 -5.544373 11.98017     ? 
1 1 1   11    9   37 o  111.669   5.1855   84.612   7.7532  ?    79.271   11.005   89.875   10.925  108.125   7.5881  115.213   7.0696 -7.087852 10.37105     ? 
1 1 1   11    9   38 o   89.352   5.5983   54.267   6.6807  ?    61.084   9.5957   47.854   9.3069   94.853   7.5423   83.851   8.2750 11.00159 11.19652     ? 
1 1 1   11    9   39 o   75.449   5.9912   38.834   6.0604  ?    40.235   8.7169   37.524   8.4318   76.766   8.4658   74.132   8.4798 2.633080 11.98237     ? 
1 1 1   11    9   40 o   89.382   6.0556   54.585   7.1449  ?    54.915   11.146   54.355   9.3090   89.459   9.2891   89.305   7.7715 0.1532593 12.11130     ? 
1 1 1   11    9   41 o   80.251   5.9285   44.381   6.3383  ?    39.039   9.0424   49.542   8.8871   75.357   8.9462   85.144   7.7818 -9.787926 11.85710     ? 
1 1 1   11    9   42 o  173.675   7.7281  211.760   14.707  ?   213.385   16.635  205.942   31.473  177.038   7.0052  170.312   13.778 6.725601 15.45623     ? 
1 1 1   11    9   43 o   37.400   8.5107   9.3488   4.9896  ?    13.423   7.3392   5.8468   6.8040   42.869   12.187   31.932   11.883 10.93697 17.02135     ? 
1 1 1   11    9   44 o   54.629   9.3370   20.616   6.4222  ?    28.213   11.500   17.174   7.7417   61.075   14.292   48.182   12.019 12.89325 18.67401     ? 
1 1 1   11    9   45 o   48.738   7.8632   18.931   5.8106  ?    3.8268   8.9570   29.906   7.6353   32.006   13.104   65.470   8.6947 -33.46407 15.72639     ? 
1 1 1   11    9   46 o   35.290   8.2666   6.9976   5.1814  ?    15.363   7.6139  -0.2180   7.0713   45.083   12.265   25.498   11.087 19.58426 16.53329     ? 
1 1 1   11    9   47 o   55.307   9.3866   23.938   6.7501  ?    25.619   8.4946   21.059   11.119   58.850   11.170   51.764   15.089 7.086243 18.77329     ? 
1 1 1   11    9   48 o   31.463   8.2494   6.2309   4.6207  ?    5.9370   6.3188   6.5688   6.7742   30.841   11.456   32.085   11.873 -1.243843 16.49888     ? 
1 1 1   11    9   49 o   61.604   18.903   40.445   30.083  ?    20.275   47.435   54.016   38.910   56.028   26.062   67.180   27.387 -11.15197 37.80530     ? 
1 1 1   11    9   50 o   88.171   6.4393   56.862   7.5519  ?    54.939   11.285   58.422   10.163   86.300   9.7494   90.043   8.4146 -3.742966 12.87851     ? 
1 1 1   11    9   51 o   74.782   6.7879   41.391   6.8009  ?    43.329   9.9110   39.667   9.3494   76.377   9.6745   73.188   9.5240 3.189201 13.57586     ? 
1 1 1   11    9   52 o   24.558   7.6656  -1.0333   5.2171  ?   -6.6851   7.7817   3.5812   7.0313   21.347   10.123   27.769   11.514 -6.422070 15.33114     ? 
1 1 1   11    9   53 o   34.017   9.3729   5.7792   6.6158  ?    19.135   10.739  -2.3903   8.3989   43.939   15.089   24.095   11.123 19.84356 18.74580     ? 
1 1 1   11   10    0 o   30.062   8.5126   8.5785   4.3530   90.000   0.7388   6.9741   13.582   5.5716   19.392   12.315   40.732   11.756 -0.000000 0.000000  0.15 
1 1 1   11   10    1 o   82.972   5.2503   46.219   5.8416  108.200   45.126   8.2748   47.305   8.2479   81.993   7.5241   83.951   7.3247 -1.958153 10.50069  0.49 
1 1 1   11   10    2 o  140.266   5.4187  132.210   9.5638  176.400  131.656   16.709  132.480   11.663  140.025   8.8965  140.508   6.1887 -0.4825287 10.83736  0.18 
1 1 1   11   10    3 o   68.268   5.7428   31.437   4.8718  123.400   30.890   8.6848   31.689   5.8850   67.819   9.5474   68.718   6.3849 -0.8985214 11.48561  0.57 
1 1 1   11   10    4 o  400.487   6.3344  1075.63   32.023   77.400  1081.00   55.725  1072.98   39.129  401.149   10.357  399.826   7.2963 1.322998 12.66878  0.89 
1 1 1   11   10    5 o   75.833   7.9935   38.219   5.8970   4.2000   40.931   14.518   37.683   6.4533   76.730   14.641   74.936   6.4205 1.793877 15.98695  0.87 
1 1 1   11   10    6 o  413.953   8.5820  1190.50   37.610  337.800  1088.98   83.616  1216.25   42.110  402.224   15.499  425.681   7.3753 -23.45618 17.16409  0.87 
1 1 1   11   10    7 o  425.874   5.3145  1216.99   30.352  165.500  1248.25   43.338  1186.89   42.523  431.241   7.4924  420.506   7.5392 10.73474 10.62900  0.97 
1 1 1   11   10    8 o  188.652   5.8246  238.079   14.477   72.800  243.361   22.833  234.528   18.720  190.379   8.9417  186.926   7.4665 3.452988 11.64915  0.90 
1 1 1   11   10    9 o  691.482   7.8073  3211.29   72.389  339.200  3102.17  101.371  3324.84  103.407  679.490   11.123  703.474   10.959 -23.98303 15.61453  0.99 
1 1 1   11   10   10 o  422.244   5.3029  1196.73   30.033   16.500  1184.83   42.409  1208.70   42.536  420.138   7.5257  424.351   7.4732 -4.212921 10.60589  0.91 
1 1 1   11   10   11 o  489.095   5.6298  1605.94   36.933  223.700  1599.48   52.210  1612.41   52.251  488.111   7.9747  490.080   7.9489 -1.969421 11.25966  0.94 
1 1 1   11   10   12 o  635.271   6.9443  2711.89   58.550  208.100  2704.87   89.461  2717.15   77.438  634.475   10.512  636.067   9.0767 -1.591187 13.88858  0.98 
1 1 1   11   10   13 o   99.434   5.2572   64.796   6.9273  311.700   78.321   10.825   55.416   9.0148  108.012   7.4721   90.856   7.3974 17.15604 10.51445  0.84 
1 1 1   11   10   14 o  111.681   5.2320   84.153   7.7075  311.700   81.340   11.936   86.165   10.094  110.061   8.0857  113.301   6.6420 -3.240509 10.46396  0.45 
1 1 1   11   10   15 f  493.248   5.6782  1633.53   37.563   61.800  1663.13   53.394  1604.51   52.856  497.675   7.9987  488.820   8.0616 8.854340 11.35642  0.82 
1 1 1   11   10   16 o  136.331   5.7819  125.720   10.005  186.600  127.684   12.352  121.972   17.063  137.921   6.6769  134.741   9.4414 3.179672 11.56376  0.88 
1 1 1   11   10   17 o  513.246   5.7768  1769.07   39.768  218.200  1756.64   56.206  1781.53   56.274  511.439   8.1933  515.054   8.1458 -3.615051 11.55358  0.98 
1 1 1   11   10   18 o  157.687   4.7292  166.892   10.001  301.500  171.772   14.245  162.150   14.043  159.961   6.6395  155.414   6.7365 4.546967 9.458498  0.43 
1 1 1   11   10   19 o  180.533   4.7293  218.825   11.450   63.800  224.213   16.249  213.511   16.137  182.742   6.6293  178.324   6.7466 4.418152 9.458511  0.88 
1 1 1   11   10   20 f  577.277   6.6331  2241.50   50.819  138.600  2229.92   77.606  2250.19   67.240  575.874   10.047  578.680   8.6629 -2.805359 13.26620  0.98 
1 1 1   11   10   21 o  175.737   5.0555  205.280   11.846  270.700  188.427   15.740  227.297   17.990  167.508   7.0056  183.966   7.2908 -16.45764 10.11107  0.78 
1 1 1   11   10   22 o  425.441   5.8322  1216.95   32.932  314.100  1219.25   43.558  1213.87   50.314  425.979   7.6236  424.902   8.8283 1.077209 11.66436  0.95 
1 1 1   11   10   23 o  267.055   5.2761  480.353   18.663   17.100  471.624   28.616  486.815   24.619  264.898   8.0538  269.213   6.8180 -4.315186 10.55219  0.90 
1 1 1   11   10   24 o  313.833   5.3633  662.020   22.384   59.200  662.675   29.785  661.169   33.930  314.055   7.0708  313.611   8.0661 0.4433899 10.72656  0.83 
1 1 1   11   10   25 o  257.927   4.8534  447.106   16.790  298.200  443.414   23.823  450.749   23.665  256.865   6.9147  258.989   6.8125 -2.123688 9.706886  0.95 
1 1 1   11   10   26 o   96.529   6.2879   61.728   7.9132  344.000   58.737   9.9661   66.832   13.017   93.449   7.9510   99.608   9.7433 -6.159111 12.57579  0.86 
1 1 1   11   10   27 o  215.727   5.8033  313.868   15.924  ?   315.165   19.644  311.384   27.192  216.506   6.7645  214.947   9.4317 1.559265 11.60666     ? 
1 1 1   11   10   28 o  246.052   5.2567  407.241   17.137  ?   408.763   26.396  406.133   22.532  246.383   7.9872  245.722   6.8365 0.6615448 10.51348     ? 
1 1 1   11   10   29 o  153.968   6.0651  162.802   11.738  ?   150.940   20.148  168.895   14.441  149.496   10.048  158.439   6.7955 -8.943192 12.13020     ? 
1 1 1   11   10   30 o   61.171   7.3037   25.197   5.7250  ?    17.952   7.5724   34.863   8.7467   50.483   11.447   71.860   9.0748 -21.37609 14.60748     ? 
1 1 1   11   10   31 o  211.539   4.8209  301.538   13.674  ?   294.345   19.415  308.617   19.262  209.020   6.9249  214.058   6.7089 -5.037247 9.641760     ? 
1 1 1   11   10   32 o  349.446   5.1426  823.583   24.094  ?   793.237   33.946  854.390   34.203  342.930   7.3801  355.963   7.1637 -13.03247 10.28511     ? 
1 1 1   11   10   33 o  250.766   5.3021  427.570   17.594  ?   404.908   26.776  444.787   23.339  244.722   8.1574  256.811   6.7755 -12.08966 10.60425     ? 
1 1 1   11   10   34 o   81.803   5.6742   45.308   6.2182  ?    44.251   8.9537   46.292   8.6423   80.860   8.2555   82.746   7.7868 -1.885208 11.34850     ? 
1 1 1   11   10   35 f   86.111   6.1778   49.992   7.0756  ?    47.909   9.3385   52.800   10.842   84.070   8.2815   88.152   9.1694 -4.081642 12.35563     ? 
1 1 1   11   10   36 o   94.335   5.4158   60.640   6.8038  ?    52.800   9.6784   68.300   9.5668   88.205   8.1806  100.466   7.0994 -12.26093 10.83162     ? 
1 1 1   11   10   37 o  154.402   4.8931  161.455   10.133  ?   164.528   14.425  158.462   14.236  155.856   6.9005  152.948   6.9393 2.908249 9.786243     ? 
1 1 1   11   10   38 o   39.130   8.2878   10.565   4.7782  ?    13.628   6.8860   7.7196   6.6358   43.617   11.577   34.643   11.862 8.973686 16.57565     ? 
1 1 1   11   10   39 o  137.748   5.0248  129.183   9.2598  ?   119.225   13.146  138.988   13.045  132.393   7.4031  143.104   6.7962 -10.71039 10.04964     ? 
1 1 1   11   10   40 o   51.594   7.7211   19.227   5.1757  ?    17.193   7.4479   21.127   7.1977   48.729   11.568   54.459   10.229 -5.729713 15.44211     ? 
1 1 1   11   10   41 o   72.147   7.2790   36.203   6.9811  ?    41.555   9.8662   30.837   9.8795   77.687   9.4684   66.607   11.058 11.07959 14.55806     ? 
1 1 1   11   10   42 o   53.854   10.182   22.221   6.9998  ?    23.557   8.1046   18.298   13.888   57.200   10.963   50.507   17.161 6.693634 20.36405     ? 
1 1 1   11   10   43 o   49.662   8.6732   16.674   5.7304  ?    26.485   9.5364   11.130   7.1691   59.966   12.270   39.358   12.262 20.60802 17.34644     ? 
1 1 1   11   10   44 o   80.870   8.1580   48.200   7.6934  ?    44.327   14.075   49.850   9.1873   76.819   14.183   84.922   8.0657 -8.102943 16.31602     ? 
1 1 1   11   10   45 o  119.895   5.7265   98.583   9.1155  ?   110.823   14.175   89.952   11.903  125.983   8.3884  113.807   7.7977 12.17526 11.45297     ? 
1 1 1   11   10   46 o   59.532   7.6168   25.932   5.8990  ?    22.921   8.5666   28.646   8.1351   55.352   11.893   63.712   9.5196 -8.359276 15.23360     ? 
1 1 1   11   10   47 o   58.542   8.2606   26.211   6.1922  ?    28.810   8.0016   22.330   9.7769   63.652   9.3721   53.432   13.606 10.22023 16.52115     ? 
1 1 1   11   10   48 o   26.408   7.6921   2.3595   4.3377  ?    1.9903   5.6495   2.8897   6.7705   25.066   10.351   27.750   11.381 -2.683969 15.38422     ? 
1 1 1   11   10   49 o   32.974   8.5600   7.1545   5.0457  ?    9.5101   7.1384   4.8024   7.1329   35.902   12.303   30.046   11.905 5.856081 17.11994     ? 
1 1 1   11   10   50 o   53.590   8.2903   22.596   6.0518  ?    13.813   8.3581   32.276   8.7742   41.194   13.290   65.986   9.9136 -24.79240 16.58057     ? 
1 1 1   11   10   51 o   28.748   8.2278   4.4881   4.9706  ?    2.7893   7.3039   5.9535   6.7839   27.341   11.562   30.155   11.710 -2.813963 16.45556     ? 
1 1 1   11   10   52 o   59.988   8.7133   31.993   6.7914  ?    19.531   10.582   40.720   8.8557   46.059   14.963   73.916   8.9322 -27.85687 17.42661     ? 
1 1 1   11   11    0 o  428.672   7.5198  1235.71   43.177  270.000  1231.10   61.063  1240.32   61.058  427.869   10.655  429.475   10.614 -0.000000 0.000000  1.00 
1 1 1   11   11    1 o  389.230   5.2905  1016.87   26.791  351.500  1016.80   33.981  1016.98   43.551  389.253   6.5086  389.207   8.3424 0.4510498E-01 10.58100  0.91 
1 1 1   11   11    2 o  428.823   5.3114  1234.45   30.546   91.900  1215.26   43.288  1253.48   43.109  425.500   7.5848  432.147   7.4373 -6.646606 10.62274  0.94 
1 1 1   11   11    3 o  498.422   6.1143  1671.69   40.410  213.200  1642.23   61.712  1693.80   53.469  494.526   9.3036  502.318   7.9359 -7.792664 12.22851  0.99 
1 1 1   11   11    4 o  373.040   5.0694  934.018   25.363  250.800  930.914   36.065  937.055   35.675  372.425   7.2198  373.655   7.1182 -1.230560 10.13875  0.96 
1 1 1   11   11    5 o  423.926   5.3256  1204.33   30.240  167.000  1297.92   43.651  1117.96   41.931  439.743   7.4007  408.109   7.6602 31.63382 10.65121  0.96 
1 1 1   11   11    6 o  577.922   6.6008  2251.44   50.564  168.600  2184.27   77.064  2302.22   67.005  570.261   10.075  585.583   8.5308 -15.32123 13.20169  0.96 
1 1 1   11   11    7 o  707.132   7.3856  3354.78   69.254  180.700  3387.57  106.497  3330.75   91.161  710.036   11.182  704.229   9.6510 5.807312 14.77112  0.98 
1 1 1   11   11    8 o  246.540   5.6850  406.840   17.757  131.100  411.744   30.729  404.381   21.757  247.611   9.2525  245.469   6.6083 2.141724 11.37001  0.88 
1 1 1   11   11    9 o  601.405   6.7243  2428.26   53.683   40.200  2422.08   70.964  2436.53   82.082  600.574   8.8094  602.235   10.162 -1.660767 13.44853  0.97 
1 1 1   11   11   10 o  476.103   7.1579  1522.41   44.762  234.400  1525.36   70.917  1520.45   57.712  476.401   11.098  475.805   9.0429 0.5960083 14.31590  0.82 
1 1 1   11   11   11 o  293.401   4.8146  577.816   18.947   63.400  572.593   26.771  583.057   26.819  292.072   6.8335  294.730   6.7840 -2.658356 9.629147  0.79 
1 1 1   11   11   12 o  532.167   5.8590  1901.72   41.821   96.000  1916.51   59.297  1887.09   58.990  534.225   8.2753  530.108   8.2964 4.116577 11.71802  0.94 
1 1 1   11   11   13 o  243.952   5.0400  399.895   16.343  135.500  402.404   21.740  396.635   24.782  244.849   6.6196  243.055   7.6017 1.794479 10.07993  0.27 
1 1 1   11   11   14 o   75.238   5.9194   38.607   5.8206  237.300   35.124   9.0965   41.021   7.5741   72.306   9.3794   78.169   7.2239 -5.862610 11.83884  0.77 
1 1 1   11   11   15 o  308.568   5.3135  640.542   21.732  280.200  630.872   33.262  647.745   28.707  306.504   8.0908  310.632   6.8899 -4.128296 10.62699  0.94 
1 1 1   11   11   16 o  173.777   4.6560  202.712   10.852   25.100  201.761   15.329  203.667   15.366  173.368   6.5922  174.185   6.5768 -0.8173065 9.311903  0.18 
1 1 1   11   11   17 o  428.040   5.8073  1230.67   33.004  204.700  1230.25   43.679  1231.24   50.386  428.003   7.6085  428.077   8.7754 -0.7354736E-01 11.61452  0.96 
1 1 1   11   11   18 o  188.239   4.6940  237.938   11.850  221.100  234.104   16.779  241.752   16.738  186.724   6.6995  189.754   6.5765 -3.029556 9.387987  0.48 
1 1 1   11   11   19 o  624.554   6.3940  2621.45   53.563   28.700  2636.85   75.929  2606.20   75.571  626.380   9.0375  622.727   9.0475 3.653259 12.78805  0.98 
1 1 1   11   11   20 o  234.898   5.1635  370.324   16.085  291.200  372.421   24.701  368.781   21.196  235.449   7.8215  234.348   6.7432 1.101898 10.32697  0.76 
1 1 1   11   11   21 o  514.583   5.8268  1779.71   40.215   27.800  1805.12   57.137  1754.76   56.613  518.226   8.2200  510.940   8.2608 7.285522 11.65368  0.96 
1 1 1   11   11   22 o  148.020   5.7115  147.283   11.334  344.600  153.272   16.080  141.370   15.977  151.017   7.9385  145.024   8.2136 5.992554 11.42292  0.61 
1 1 1   11   11   23 o  200.666   5.1308  266.936   13.710  270.600  302.711   20.974  240.248   18.116  212.241   7.3677  189.091   7.1427 23.14977 10.26162  0.79 
1 1 1   11   11   24 o  144.151   4.9066  139.607   9.4854  172.500  142.903   13.546  136.437   13.287  145.821   6.9256  142.482   6.9524 3.338425 9.813275  0.87 
1 1 1   11   11   25 o  153.074   5.6726  153.714   11.240  344.200  143.690   13.961  172.182   18.950  146.204   7.1194  159.944   8.8334 -13.73985 11.34523  0.49 
1 1 1   11   11   26 o  256.515   5.8468  442.294   19.109  ?   440.878   23.574  445.007   32.631  256.066   6.8637  256.964   9.4674 -0.8975830 11.69366     ? 
1 1 1   11   11   27 o  173.223   5.1707  202.576   11.882  ?   197.234   18.070  206.645   15.770  171.158   7.8711  175.287   6.7075 -4.128799 10.34141     ? 
1 1 1   11   11   28 o   52.219   9.3416   22.438   6.5958  ?    4.7595   14.085   27.404   7.4649   40.683   16.519   63.756   8.7293 -23.07335 18.68328     ? 
1 1 1   11   11   29 o  143.770   5.4119  141.182   10.201  ?   129.135   15.819  149.759   13.348  138.368   8.5235  149.173   6.6710 -10.80495 10.82372     ? 
1 1 1   11   11   30 o  147.872   5.3432  148.758   10.450  ?   156.735   13.907  138.410   15.839  152.543   6.7968  143.202   8.2462 9.341095 10.68631     ? 
1 1 1   11   11   31 o  180.907   4.8069  220.580   11.660  ?   213.770   16.489  227.392   16.490  178.100   6.9024  183.714   6.6921 -5.613632 9.613873     ? 
1 1 1   11   11   32 f  201.651   4.8064  274.261   12.998  ?   270.820   18.475  277.634   18.290  200.385   6.8737  202.916   6.7200 -2.530334 9.612825     ? 
1 1 1   11   11   33 o   98.756   5.8263   66.380   7.5569  ?    63.933   11.844   68.060   9.8144   97.118   9.0920  100.394   7.2884 -3.276001 11.65268     ? 
1 1 1   11   11   34 o  114.723   5.1422   88.948   7.9112  ?    90.154   11.321   87.796   11.059  115.479   7.3093  113.967   7.2348 1.511208 10.28436     ? 
1 1 1   11   11   35 o  196.955   5.2674  263.706   13.762  ?   270.647   18.301  254.675   20.876  200.099   6.8187  193.811   8.0304 6.287933 10.53484     ? 
1 1 1   11   11   36 o   30.651   7.8859   5.2733   4.2617  ?    3.3551   6.2727   6.9179   5.8081   28.511   11.206   32.792   11.099 -4.280651 15.77173     ? 
1 1 1   11   11   37 o   76.543   5.9629   40.121   6.0762  ?    34.665   8.6114   45.532   8.5750   71.248   9.0110   81.838   7.8119 -10.58952 11.92576     ? 
1 1 1   11   11   38 o   98.181   5.4042   65.616   7.1152  ?    65.714   10.173   65.522   9.9558   98.238   7.7201   98.123   7.5645 0.1144104 10.80841     ? 
1 1 1   11   11   39 o   51.221   7.4902   18.714   5.1442  ?    28.523   7.4615   9.8291   7.1017   64.554   8.6175   37.888   12.254 26.66608 14.98045     ? 
1 1 1   11   11   40 o  116.468   5.2329   92.500   8.1741  ?    93.660   11.649   91.376   11.473  117.184   7.4115  115.752   7.3895 1.432022 10.46587     ? 
1 1 1   11   11   41 o   24.426   7.5545  -2.2588   4.9017  ?    2.0493   6.9079  -6.6278   6.9565   27.858   11.469   20.995   9.8361 6.862364 15.10892     ? 
1 1 1   11   11   42 f   82.798   5.9913   47.450   6.6299  ?    45.515   9.6645   49.169   9.1119   81.082   8.8865   84.515   8.0381 -3.432320 11.98252     ? 
1 1 1   11   11   43 o   84.168   8.3920   52.457   8.8068  ?    44.638   13.968   57.617   11.346   77.381   13.972   90.954   9.3006 -13.57310 16.78409     ? 
1 1 1   11   11   44 o   70.171   6.5710   34.686   6.1185  ?    40.846   8.7441   28.776   8.5643   76.550   8.5162   63.792   10.009 12.75725 13.14197     ? 
1 1 1   11   11   45 o   51.929   8.0745   22.262   5.9976  ?    6.9415   9.3638   32.919   7.8099   35.256   13.739   68.601   8.4877 -33.34487 16.14905     ? 
1 1 1   11   11   46 o   64.335   7.0379   29.759   5.9048  ?    26.074   8.2525   33.624   8.4523   59.580   10.721   69.090   9.1209 -9.510353 14.07585     ? 
1 1 1   11   11   47 o   76.976   7.0395   43.151   7.0106  ?    44.970   8.9626   40.284   11.253   79.859   8.3673   74.093   11.323 5.766518 14.07896     ? 
1 1 1   11   11   48 o   50.425   12.210   20.831   9.5643  ?    20.592   11.544   21.353   17.080   50.194   15.547   50.657   18.832 -0.4632187 24.41973     ? 
1 1 1   11   11   49 o   30.157   7.4135   3.6090   4.6778  ?   -6.5675   6.7861   12.823   6.4570   19.956   9.4603   40.357   11.417 -20.40117 14.82701     ? 
1 1 1   11   11   50 o   32.651   8.5934   7.2714   5.2002  ?    3.9055   7.5514   10.307   7.1715   29.000   11.971   36.303   12.332 -7.302805 17.18687     ? 
1 1 1   11   11   51 o   45.903   8.7282   17.730   5.9250  ?    9.7648   8.4479   25.441   8.3121   35.447   13.231   56.360   11.387 -20.91228 17.45641     ? 
1 1 1   11   11   52 o   33.622   8.8594   9.2492   5.3332  ?    9.4512   7.9712   9.0855   7.1760   33.913   12.812   33.331   12.240 0.5827637 17.71883     ? 
1 1 1   11   12    0 o  222.346   6.5131  333.499   19.337  270.000  348.131   27.476  319.137   27.220  227.226   9.0476  217.466   9.3715 -0.000000 0.000000  0.27 
1 1 1   11   12    1 o  781.781   7.5063  4088.74   76.210  295.300  4037.85   96.114  4174.91  125.071  775.423   9.2411  788.139   11.831 -12.71552 15.01255  0.99 
1 1 1   11   12    2 o  507.753   5.7069  1730.19   38.859  223.900  1776.42   55.504  1685.75   54.423  514.404   8.0444  501.101   8.0971 13.30350 11.41382  0.96 
1 1 1   11   12    3 o  303.069   5.5406  616.483   22.521  329.400  626.304   32.109  606.974   31.595  305.445   7.8374  300.694   7.8337 4.750305 11.08120  0.86 
1 1 1   11   12    4 o  155.124   4.8692  162.167   10.055  302.700  167.522   13.547  155.599   15.002  157.996   6.3927  152.253   7.3463 5.742477 9.738303  0.39 
1 1 1   11   12    5 o  336.037   4.9223  757.889   22.184  323.600  759.333   31.635  756.491   31.116  336.350   7.0121  335.724   6.9101 0.6261597 9.844700  0.88 
1 1 1   11   12    6 o  346.760   4.9769  807.373   23.139  313.800  787.749   32.871  826.650   32.579  342.577   7.1538  350.943   6.9211 -8.366394 9.953790  0.69 
1 1 1   11   12    7 o  233.645   5.5926  356.997   16.459  270.700  393.900   29.380  340.119   19.870  242.177   9.0446  225.114   6.5805 17.06290 11.18519  0.88 
1 1 1   11   12    8 o  970.973   10.117  6358.98  119.019  293.000  6317.10  222.252  6375.81  140.930  967.945   17.119  974.000   10.788 -6.054321 20.23410  0.99 
1 1 1   11   12    9 o  544.102   6.3853  1983.75   46.123  245.800  1956.19   60.820  2021.05   70.756  539.721   8.4014  548.482   9.6178 -8.761230 12.77053  0.97 
1 1 1   11   12   10 o  202.614   4.9115  274.204   13.242  282.800  286.035   20.212  265.307   17.527  206.414   7.3003  198.814   6.5725 7.600342 9.823034  0.96 
1 1 1   11   12   11 o  483.818   5.6101  1571.77   36.406  280.400  1573.03   51.549  1570.53   51.423  484.010   7.9404  483.625   7.9273 0.3840332 11.22011  0.97 
1 1 1   11   12   12 o  147.986   4.6163  146.995   9.1630  173.900  146.405   12.969  147.583   12.948  147.689   6.5467  148.282   6.5102 -0.5936127 9.232669  0.92 
1 1 1   11   12   13 o  400.738   5.6696  1079.49   30.132   56.800  1071.02   46.114  1085.80   39.804  399.325   8.6096  402.151   7.3792 -2.826355 11.33924  0.96 
1 1 1   11   12   14 o  277.415   4.8007  516.672   17.861   43.800  506.133   25.249  527.227   25.269  274.580   6.8556  280.249   6.7223 -5.668976 9.601468  0.90 
1 1 1   11   12   15 o  361.673   5.5296  880.254   26.514   27.000  866.658   40.545  890.413   35.047  359.188   8.4157  364.159   7.1752 -4.970398 11.05927  0.91 
1 1 1   11   12   16 o  389.407   5.6356  1019.57   29.111  119.500  1012.16   44.518  1025.10   38.477  388.122   8.5515  390.691   7.3425 -2.568878 11.27121  0.94 
1 1 1   11   12   17 o  356.800   6.2227  858.224   28.136   88.900  863.877   34.594  847.178   48.358  358.661   7.1910  354.938   10.158 3.722748 12.44534  0.93 
1 1 1   11   12   18 o  254.977   5.5764  436.693   19.069   85.600  445.464   27.079  428.064   26.859  257.519   7.8396  252.435   7.9325 5.084351 11.15278  0.82 
1 1 1   11   12   19 o  249.590   4.8221  418.366   16.143   69.100  419.458   22.894  417.285   22.766  249.914   6.8297  249.267   6.8093 0.6472168 9.644224  0.81 
1 1 1   11   12   20 o  355.837   5.5197  848.452   26.047  241.100  867.145   40.150  834.867   34.228  359.160   8.3344  352.514   7.2390 6.646179 11.03930  0.85 
1 1 1   11   12   21 o  241.160   5.5258  390.855   17.870   87.900  390.382   25.546  391.309   25.007  241.012   7.9023  241.309   7.7261 -0.2970734 11.05164  0.92 
1 1 1   11   12   22 o  126.579   7.5235  103.939   12.044  108.600   96.683   14.539  119.806   21.500  119.877   9.0423  133.281   12.027 -13.40464 15.04694  0.85 
1 1 1   11   12   23 o  340.755   5.4978  782.477   24.858  317.500  792.719   32.952  768.951   37.867  343.418   7.1538  338.092   8.3502 5.325378 10.99556  0.94 
1 1 1   11   12   24 o  382.506   6.4039  993.159   31.094  289.300  1011.01   38.418  959.256   52.943  387.774   7.3864  377.237   10.463 10.53711 12.80785  0.96 
1 1 1   11   12   25 o  204.468   5.1731  281.368   14.062  ?   282.375   18.706  280.059   21.324  204.930   6.8055  204.006   7.7930 0.9238434 10.34627     ? 
1 1 1   11   12   26 o   83.574   6.0054   47.725   6.6329  ?    54.802   9.1511   39.893   9.6276   90.233   7.5611   76.914   9.3323 13.31898 12.01089     ? 
1 1 1   11   12   27 o   89.768   6.3237   51.862   7.3383  ?    63.675   12.570   45.754   9.0386   97.129   9.6483   82.408   8.1773 14.72139 12.64742     ? 
1 1 1   11   12   28 o  129.325   5.4407  113.545   9.2680  ?   107.827   14.341  117.645   12.145  126.446   8.4556  132.204   6.8490 -5.757713 10.88146     ? 
1 1 1   11   12   29 o  214.577   5.2071  311.058   14.788  ?   305.928   22.746  314.814   19.462  212.949   7.9635  216.205   6.7112 -3.255905 10.41428     ? 
1 1 1   11   12   30 o  174.364   4.8121  204.826   11.246  ?   215.618   16.030  194.366   15.782  178.902   6.6803  169.827   6.9282 9.074356 9.624286     ? 
1 1 1   11   12   31 o   58.213   7.5068   23.789   5.6329  ?    25.769   7.4857   21.204   8.5526   61.690   9.0468   54.736   11.982 6.954601 15.01361     ? 
1 1 1   11   12   32 o   97.406   5.6312   64.271   7.3357  ?    66.105   10.088   62.213   10.687   98.918   7.6031   95.894   8.3086 3.024178 11.26237     ? 
1 1 1   11   12   33 o  104.559   5.7582   75.011   7.8858  ?    69.022   12.283   79.210   10.285  100.838   9.0817  108.279   7.0818 -7.441162 11.51641     ? 
1 1 1   11   12   34 o  115.792   5.1095   90.625   7.9271  ?    96.707   11.370   84.873   11.058  119.588   7.0885  111.996   7.3609 7.591789 10.21907     ? 
1 1 1   11   12   35 o   45.829   8.2819   15.094   5.1090  ?    16.197   6.8827   13.739   7.6246   47.668   10.990   43.989   12.393 3.679802 16.56373     ? 
1 1 1   11   12   36 o   81.201   5.7157   44.904   6.2171  ?    43.326   8.9151   46.399   8.6745   79.775   8.3317   82.628   7.8269 -2.852890 11.43144     ? 
1 1 1   11   12   37 f   57.349   7.0177   23.141   5.2307  ?    20.290   7.5498   25.773   7.2537   53.301   10.927   61.396   8.8084 -8.095154 14.03535     ? 
1 1 1   11   12   38 o  126.308   5.0859  108.534   8.6093  ?   103.830   12.200  113.201   12.151  123.539   7.3625  129.077   7.0184 -5.537827 10.17177     ? 
1 1 1   11   12   39 o   36.361   8.2253   9.0728   4.5209  ?    9.7914   6.7072   8.4745   6.1200   37.525   11.885   35.197   11.374 2.328030 16.45065     ? 
1 1 1   11   12   40 o  140.548   5.3944  134.977   10.095  ?   136.320   13.530  133.290   15.163  141.491   7.1291  139.605   8.0978 1.886414 10.78885     ? 
1 1 1   11   12   41 o   48.723   8.1911   17.393   5.8540  ?    6.9430   8.4474   27.048   8.1200   35.043   13.201   62.403   9.7012 -27.35945 16.38210     ? 
1 1 1   11   12   42 o   80.085   7.6053   45.102   7.5545  ?    45.474   13.514   44.934   9.1109   79.572   12.662   80.598   8.4278 -1.026024 15.21059     ? 
1 1 1   11   12   43 o   34.046   8.7230   5.3385   5.6423  ?    13.131   8.3312  -1.2634   7.6687   42.273   13.226   25.819   11.377 16.45366 17.44604     ? 
1 1 1   11   12   44 o   65.522   6.6979   30.174   5.8710  ?    33.181   8.6394   27.593   8.0028   68.567   9.3938   62.476   9.5500 6.091805 13.39576     ? 
1 1 1   11   12   45 o   56.075   8.3689   23.709   6.1216  ?    20.124   9.4466   26.305   8.0375   51.197   13.546   60.952   9.8312 -9.755474 16.73781     ? 
1 1 1   11   12   46 o   84.696   6.4173   50.418   7.1603  ?    38.776   9.6730   64.530   10.650   73.590   9.7998   95.802   8.2879 -22.21140 12.83455     ? 
1 1 1   11   12   47 o   60.972   30.976  -5.6292  109.495  ?  -11.2010  134.138   5.4971  189.552   60.972   30.976  ?   ?       ?      ?     ? 
1 1 1   11   12   48 f   21.957   6.8998  -1.5827   4.1459  ?   -4.0259   5.8507   0.8814   5.8757   19.855   9.2075   24.059   10.279 -4.203850 13.79951     ? 
1 1 1   11   12   49 o   33.187   8.5702   7.8779   4.9887  ?    6.7428   7.2805   8.8827   6.8494   31.949   12.202   34.424   12.037 -2.475386 17.14042     ? 
1 1 1   11   12   50 o   52.503   8.0053   22.945   5.8649  ?    10.854   8.3832   34.535   8.2079   36.719   13.268   68.286   8.9614 -31.56697 16.01059     ? 
1 1 1   11   12   51 f   25.356   7.6255   1.1160   4.8207  ?   -4.0129   7.1939   5.2962   6.4945   21.793   10.141   28.919   11.391 -7.126940 15.25091     ? 
1 1 1   11   13    0 o  180.312   6.4244  220.055   15.402   90.000  199.976   21.631  240.707   21.937  171.836   9.4502  188.787   8.7055 -0.000000 0.000000  1.00 
1 1 1   11   13    1 o  232.461   4.7781  365.550   14.428   50.400  374.599   18.375  351.005   23.297  236.267   5.7984  228.656   7.5961 7.611511 9.556247  0.71 
1 1 1   11   13    2 o  299.452   4.7983  602.084   19.266  136.600  590.765   27.426  613.112   27.070  296.669   6.8924  302.236   6.6776 -5.566895 9.596662  0.90 
1 1 1   11   13    3 o   86.669   4.7340   50.290   5.4806  193.300   51.765   8.1779   49.088   7.3842   87.817   6.9429   85.521   6.4373 2.295479 9.467967  0.60 
1 1 1   11   13    4 o  277.096   4.7304  515.332   17.577  345.500  516.935   25.150  513.802   24.576  277.514   6.7566  276.677   6.6222 0.8374023 9.460737  0.88 
1 1 1   11   13    5 f  329.022   4.9061  726.636   21.648  356.500  728.958   30.912  724.400   30.326  329.536   6.9936  328.509   6.8824 1.027191 9.812118  0.93 
1 1 1   11   13    6 o  201.817   4.5773  273.843   12.369  136.100  262.366   17.776  284.613   17.221  197.706   6.7035  205.929   6.2346 -8.223740 9.154603  0.79 
1 1 1   11   13    7 o  433.790   6.5402  1256.83   35.746   24.500  1285.16   62.694  1243.19   43.512  437.270   10.689  430.310   7.5388 6.960449 13.08033  0.91 
1 1 1   11   13    8 o  136.786   5.4217  127.052   8.8849  339.500  122.435   16.775  128.852   10.475  135.003   9.2638  138.568   5.6359 -3.565933 10.84345  0.80 
1 1 1   11   13    9 o  213.415   5.3917  305.829   15.432  294.100  301.961   21.864  309.668   21.785  212.068   7.6866  214.762   7.5628 -2.693314 10.78330  0.92 
1 1 1   11   13   10 o  506.513   6.1662  1722.72   41.474  274.000  1726.59   63.314  1719.82   54.891  506.956   9.3111  506.070   8.0866 0.8861084 12.33246  0.97 
1 1 1   11   13   11 o  374.327   5.5403  939.956   27.506  121.200  947.180   42.246  934.641   36.240  375.540   8.3870  373.114   7.2414 2.425598 11.08062  0.94 
1 1 1   11   13   12 o  695.317   6.7853  3248.69   63.280  174.500  3273.15   89.756  3224.52   89.230  697.919   9.5881  692.714   9.6035 5.205688 13.57056  0.98 
1 1 1   11   13   13 o  282.785   4.8188  536.921   18.274  187.600  523.645   25.799  550.290   25.888  279.274   6.8873  286.297   6.7416 -7.023560 9.637675  0.44 
1 1 1   11   13   14 o  223.156   5.0258  333.241   14.933  356.000  325.220   19.841  343.721   22.679  220.084   6.7213  226.227   7.4739 -6.142181 10.05161  0.79 
1 1 1   11   13   15 o  161.778   4.6823  175.774   10.155  139.800  168.621   14.335  182.978   14.387  158.470   6.7443  165.086   6.4971 -6.615982 9.364698  0.12 
1 1 1   11   13   16 o  312.041   5.3282  648.737   22.071  160.000  689.102   34.142  619.759   28.928  320.287   7.9474  303.795   7.0992 16.49194 10.65640  0.84 
1 1 1   11   13   17 o  361.066   5.1102  875.601   24.748   7.8000  880.178   35.105  871.079   34.893  362.004   7.2300  360.129   7.2237 1.875641 10.22032  0.93 
1 1 1   11   13   18 o  386.003   6.0633  1001.71   31.390   57.800  984.857   44.340  1018.65   44.443  382.741   8.6372  389.265   8.5120 -6.523956 12.12661  0.92 
1 1 1   11   13   19 o  350.768   5.0854  826.594   23.925  160.000  825.252   33.911  827.924   33.761  350.483   7.2135  351.053   7.1700 -0.5707397 10.17071  0.96 
1 1 1   11   13   20 o  487.118   7.0285  1610.03   43.141  187.500  1558.12   74.589  1636.12   52.885  480.870   11.564  493.366   7.9917 -12.49646 14.05707  0.97 
1 1 1   11   13   21 o  142.898   5.2552  136.558   9.9554   29.900  141.749   15.418  132.846   13.038  145.192   7.9169  140.603   6.9132 4.589752 10.51050  0.24 
1 1 1   11   13   22 o  187.324   5.7415  234.719   13.723   67.300  231.854   16.920  240.228   23.461  185.744   6.7913  188.903   9.2595 -3.158890 11.48305  0.79 
1 1 1   11   13   23 o  523.192   7.1729  1840.64   47.589  ?   1831.81   58.395  1858.08   82.117  521.749   8.3443  524.634   11.669 -2.884888 14.34584     ? 
1 1 1   11   13   24 f  152.798   5.5449  157.134   11.364  ?   158.681   16.091  155.595   16.051  153.550   7.8126  152.045   7.8706 1.504776 11.08979     ? 
1 1 1   11   13   25 o  225.083   5.1279  338.486   15.346  ?   358.628   23.565  323.653   20.222  230.818   7.6117  219.349   6.8734 11.46866 10.25583     ? 
1 1 1   11   13   26 o  246.944   5.8414  407.851   18.326  ?   420.446   31.665  401.508   22.471  249.607   9.4581  244.280   6.8582 5.326965 11.68289     ? 
1 1 1   11   13   27 o  192.025   5.5265  248.217   14.226  ?   257.157   20.543  239.980   19.719  195.341   7.8406  188.710   7.7906 6.630753 11.05299     ? 
1 1 1   11   13   28 o  264.680   5.2629  474.194   18.486  ?   458.216   28.005  486.531   24.609  260.603   8.0118  268.756   6.8267 -8.152466 10.52582     ? 
1 1 1   11   13   29 o   83.405   6.0188   47.416   6.5979  ?    44.738   10.256   49.307   8.6178   81.311   9.4040   85.500   7.5146 -4.188538 12.03763     ? 
1 1 1   11   13   30 o  191.075   4.8126  246.265   12.330  ?   241.903   17.556  250.512   17.321  189.389   6.9113  192.762   6.6992 -3.373108 9.625227     ? 
1 1 1   11   13   31 o  247.636   5.2549  413.173   17.294  ?   407.112   22.881  421.250   26.413  245.632   6.9450  249.640   7.8881 -4.008698 10.50976     ? 
1 1 1   11   13   32 o   96.355   5.3295   62.744   6.8444  ?    72.562   9.8844   53.700   9.4868  103.636   7.1107   89.074   7.9404 14.56216 10.65893     ? 
1 1 1   11   13   33 o   24.966   7.3217   0.0974   4.0113  ?    3.9519   6.5243  -2.2452   5.0862   29.691   11.496   20.241   9.0700 9.450199 14.64330     ? 
1 1 1   11   13   34 o  102.282   5.2197   71.072   7.1333  ?    64.001   10.095   78.122   10.081   97.135   7.7484  107.429   6.9961 -10.29434 10.43950     ? 
1 1 1   11   13   35 o   68.250   6.6757   31.807   6.0537  ?    31.631   8.0227   32.041   9.2250   68.117   8.7810   68.383   10.058 -0.2669525 13.35139     ? 
1 1 1   11   13   36 f   50.090   7.3417   17.677   4.9718  ?    28.228   7.2893   8.4990   6.7986   64.315   8.4499   35.865   12.008 28.44993 14.68331     ? 
1 1 1   11   13   37 o   50.665   7.5281   18.293   4.9447  ?    19.247   7.2599   17.467   6.7534   51.888   10.783   49.442   10.507 2.445732 15.05611     ? 
1 1 1   11   13   38 o  102.017   5.4182   71.397   7.3652  ?    62.501   10.462   80.138   10.370   95.564   8.1622  108.469   7.1278 -12.90495 10.83638     ? 
1 1 1   11   13   39 o   24.230   6.7768  -0.9225   3.9573  ?   -9.0525   5.7615   6.3387   5.4450   17.087   8.2607   31.373   10.745 -14.28673 13.55366     ? 
1 1 1   11   13   40 o   63.991   7.4768   29.581   6.1114  ?    33.381   8.2008   24.834   9.1651   69.597   8.7849   58.385   12.101 11.21233 14.95351     ? 
1 1 1   11   13   41 o   17.774   5.8667  -6.2972   3.7544  ?  -15.4703   6.2388  -1.0894   4.7008   15.340   7.6393   20.209   8.9059 -4.868085 11.73346     ? 
1 1 1   11   13   42 o   37.199   9.3622   9.0366   5.4032  ?    7.7762   10.930   9.4442   6.2157   37.982   14.832   36.415   11.429 1.566891 18.72436     ? 
1 1 1   11   13   43 o   95.002   6.2126   62.136   7.8468  ?    53.172   10.375   74.119   11.995   87.088   8.8817  102.917   8.6892 -15.82906 12.42527     ? 
1 1 1   11   13   44 o   58.394   7.6837   25.969   5.7214  ?    16.392   8.3254   34.541   7.8760   46.440   12.903   70.349   8.3469 -23.90888 15.36744     ? 
1 1 1   11   13   45 o   30.210   8.1868   4.3107   5.0732  ?   -2.3853   8.0414   8.7381   6.5387   25.339   11.376   35.080   11.776 -9.740896 16.37369     ? 
1 1 1   11   13   46 o   28.871   8.2023   2.0716   5.1308  ?   -2.7794   6.8675   8.1995   7.7188   22.884   10.371   34.857   12.710 -11.97318 16.40460     ? 
1 1 1   11   13   47 o  110.412   6.3463   89.218   9.0802  ?    66.776   13.198  109.392   12.513   95.848   10.266  124.976   7.4644 -29.12820 12.69256     ? 
1 1 1   11   13   48 o   29.891   8.4465   4.8569   5.2040  ?    2.0749   8.0714   6.8361   6.8080   28.068   12.020   31.713   11.869 -3.645643 16.89295     ? 
1 1 1   11   13   49 o   23.642   7.2786   0.4114   4.3294  ?   -0.5024   6.3863   1.1886   5.8893   23.267   10.311   24.017   10.276 -0.7501278 14.55716     ? 
1 1 1   11   13   50 o   24.265   7.5329   0.0564   4.7931  ?   -2.5175   7.0129   2.3128   6.5661   22.595   10.333   25.936   10.964 -3.341246 15.06585     ? 
1 1 1   11   13   51 o   26.937   8.0671   3.0963   5.0815  ?    5.6033   7.4269   0.8897   6.9677   29.346   11.964   24.528   10.824 4.818438 16.13422     ? 
1 1 1   11   14    0 o  134.140   8.0588  130.739   12.206   90.000  108.580   23.046  139.378   14.390  124.745   14.255  143.534   7.5215 -0.000000 0.000000  0.80 
1 1 1   11   14    1 f  351.883   5.1691  835.057   23.656  305.800  847.126   30.100  815.562   38.256  355.269   6.3166  348.496   8.1841 6.773651 10.33825  0.92 
1 1 1   11   14    2 o  664.416   6.5880  2965.64   58.709   1.5000  2937.78   83.018  2993.52   83.036  661.289   9.3596  667.543   9.2739 -6.254517 13.17599  0.98 
1 1 1   11   14    3 o  160.313   4.5354  172.239   9.7419  348.200  177.851   14.184  167.227   13.404  162.780   6.4962  157.847   6.3308 4.933670 9.070852  0.74 
1 1 1   11   14    4 o  149.138   4.9099  148.950   9.7893  183.600  145.163   13.245  153.510   14.533  147.058   6.7148  151.218   7.1652 -4.159882 9.819820  0.66 
1 1 1   11   14    5 o  252.543   5.0441  427.615   16.977   8.1000  423.460   22.707  432.882   25.564  251.168   6.7402  253.919   7.5061 -2.751236 10.08825  0.94 
1 1 1   11   14    6 o  619.132   6.3284  2574.81   52.552  254.800  2585.53   74.621  2564.25   74.023  620.410   8.9673  617.854   8.9321 2.555359 12.65678  0.98 
1 1 1   11   14    7 o  416.970   5.7191  1163.51   31.566  357.000  1192.19   49.026  1143.20   41.256  421.302   8.6757  412.638   7.4541 8.663361 11.43813  0.93 
1 1 1   11   14    8 f  407.703   22.941  1164.46   98.848   91.100  1096.80  220.827  1181.41  110.541  397.378   41.431  418.028   19.715 -20.65051 45.88240  0.95 
1 1 1   11   14    9 o   74.689   5.6698   35.445   5.5100  275.700   50.545   8.9828   26.336   6.9767   86.758   7.7192   62.619   8.3065 24.13934 11.33953  0.78 
1 1 1   11   14   10 o  350.501   5.7927  825.124   27.232  333.400  819.594   38.322  830.766   38.705  349.316   8.1791  351.687   8.2052 -2.370972 11.58544  0.97 
1 1 1   11   14   11 f  226.126   5.3163  343.403   16.124  156.700  344.203   22.848  342.609   22.758  226.388   7.5244  225.863   7.5123 0.5244446 10.63252  0.91 
1 1 1   11   14   12 o  263.842   4.7758  467.412   16.901  190.500  469.526   23.936  465.311   23.868  264.437   6.7485  263.247   6.7596 1.190247 9.551660  0.83 
1 1 1   11   14   13 o  269.113   4.7764  486.248   17.240   73.700  494.599   24.470  478.018   24.292  271.409   6.7219  266.817   6.7877 4.591309 9.552838  0.95 
1 1 1   11   14   14 f  507.563   6.2248  1738.51   41.940  131.600  1677.05   63.443  1786.21   55.897  499.481   9.4698  515.644   8.0818 -16.16254 12.44960  0.97 
1 1 1   11   14   15 o  492.161   5.6882  1627.38   37.548  109.700  1647.09   53.311  1607.99   52.894  495.119   8.0275  489.204   8.0611 5.915649 11.37636  0.91 
1 1 1   11   14   16 o  295.104   4.8865  584.958   19.342  218.800  583.742   27.383  586.170   27.324  294.797   6.9252  295.411   6.8960 -0.6144714 9.773093  0.81 
1 1 1   11   14   17 o  675.537   8.2909  3106.02   70.873  209.200  2978.48  121.196  3172.31   87.370  664.351   13.601  686.723   9.4854 -22.37177 16.58177  0.99 
1 1 1   11   14   18 o  323.221   5.3500  700.445   23.011  128.200  689.871   30.569  714.272   34.956  320.449   7.1120  325.993   7.9944 -5.543610 10.70004  0.61 
1 1 1   11   14   19 f  119.977   5.9451   97.319   9.4810  139.100   82.046   13.368  112.777   13.449  110.430   9.0253  129.525   7.7410 -19.09492 11.89027  0.52 
1 1 1   11   14   20 o  268.910   5.2412  484.099   18.705  191.900  499.769   28.812  472.685   24.591  272.613   7.8797  265.206   6.9131 7.406708 10.48236  0.65 
1 1 1   11   14   21 o  234.802   5.4881  370.510   17.278   84.400  384.392   24.777  357.369   24.106  239.083   7.7262  230.520   7.7964 8.562988 10.97626  0.85 
1 1 1   11   14   22 o  276.351   7.6515  521.714   22.977  ?   526.381   25.868  504.268   50.010  279.813   6.8925  272.890   13.663 6.922882 15.30303     ? 
1 1 1   11   14   23 o  141.152   5.2478  133.906   9.8541  ?   132.845   13.099  135.290   14.957  140.537   6.9489  141.766   7.8658 -1.229065 10.49563     ? 
1 1 1   11   14   24 o  215.518   5.1322  313.353   14.693  ?   306.800   22.256  318.415   19.563  213.461   7.7732  217.575   6.7035 -4.113724 10.26446     ? 
1 1 1   11   14   25 o  169.947   5.8474  197.434   12.525  ?   186.294   21.492  203.164   15.412  166.115   9.6459  173.779   6.6123 -7.663635 11.69471     ? 
1 1 1   11   14   26 o  270.180   5.2952  491.388   18.956  ?   494.714   29.211  488.969   24.915  270.873   8.0400  269.486   6.8930 1.386536 10.59032     ? 
1 1 1   11   14   27 o  136.428   4.9766  125.425   9.1048  ?   124.754   12.988  126.075   12.767  136.061   7.1167  136.794   6.9583 -0.7327118 9.953173     ? 
1 1 1   11   14   28 o  150.549   5.1584  152.412   10.381  ?   147.970   14.031  157.785   15.431  148.157   7.0605  152.940   7.5222 -4.782257 10.31673     ? 
1 1 1   11   14   29 f  260.535   4.8752  457.958   17.030  ?   446.024   24.166  469.732   24.004  257.138   7.0067  263.932   6.7805 -6.794312 9.750318     ? 
1 1 1   11   14   30 o  127.312   5.4803  111.524   9.1229  ?    99.190   14.118  120.368   11.954  121.032   8.6963  133.591   6.6714 -12.55890 10.96052     ? 
1 1 1   11   14   31 o  152.435   4.8771  157.255   9.9474  ?   146.041   14.160  168.180   13.977  147.014   7.1812  157.856   6.6012 -10.84177 9.754218     ? 
1 1 1   11   14   32 o  115.621   5.5794   90.214   8.5912  ?    87.759   11.420   93.415   13.040  113.875   7.4766  117.367   8.2836 -3.491951 11.15877     ? 
1 1 1   11   14   33 o  157.440   5.2914  168.237   11.018  ?   166.543   17.014  169.460   14.460  156.615   8.0993  158.265   6.8116 -1.650223 10.58284     ? 
1 1 1   11   14   34 o  115.575   5.1677   90.927   7.9746  ?    81.653   11.339  100.002   11.217  109.649   7.7101  121.500   6.8830 -11.85040 10.33545     ? 
1 1 1   11   14   35 o   93.465   11.861   63.741   14.110  ?    62.217   22.593   64.716   18.066   90.964   19.124   95.965   14.035 -5.000946 23.72176     ? 
1 1 1   11   14   36 o  191.171   4.8795  248.270   12.502  ?   236.999   17.686  259.526   17.674  186.778   7.0596  195.565   6.7380 -8.786682 9.758976     ? 
1 1 1   11   14   37 o   66.189   6.3482   30.047   5.6314  ?    31.255   8.1655   28.952   7.7766   67.447   9.0260   64.931   8.9293 2.516235 12.69648     ? 
1 1 1   11   14   38 o   29.661   7.7590   4.6294   4.2088  ?    2.0565   6.0365   7.0634   5.8713   26.441   10.784   32.881   11.159 -6.440073 15.51794     ? 
1 1 1   11   14   39 o   65.109   6.8741   29.180   5.9790  ?    25.822   8.1498   33.094   8.7985   61.026   9.9566   69.192   9.4804 -8.166252 13.74813     ? 
1 1 1   11   14   40 o  111.138   6.1838   86.181   9.0890  ?    69.945   12.825  102.565   12.883  100.205   9.5419  122.072   7.8683 -21.86703 12.36761     ? 
1 1 1   11   14   41 o   52.941   8.3708   21.504   5.7827  ?    15.699   9.4791   24.945   7.2980   45.995   14.062   59.886   9.0857 -13.89046 16.74155     ? 
1 1 1   11   14   42 o   51.335   9.4390   17.904   6.1201  ?    26.917   11.469   14.315   7.2364   58.922   14.589   43.748   11.980 15.17371 18.87796     ? 
1 1 1   11   14   43 o   79.922   6.2391   44.836   6.6834  ?    44.557   9.6164   45.097   9.2952   79.607   9.0061   80.237   8.6369 -0.6298141 12.47820     ? 
1 1 1   11   14   44 o   51.323   9.1942   20.285   6.3307  ?    21.539   8.4822   18.708   9.5120   53.439   12.113   49.207   13.835 4.231850 18.38838     ? 
1 1 1   11   14   45 o  136.062   6.1383  131.195   10.897  ?   130.086   17.473  131.901   13.941  134.734   9.6688  137.389   7.5650 -2.655655 12.27663     ? 
1 1 1   11   14   46 o  123.979   7.6894  112.521   12.754  ?   105.115   18.168  119.717   17.908  119.509   11.334  128.449   10.394 -8.940819 15.37872     ? 
1 1 1   11   14   47 o   43.011   8.2475   15.649   5.4733  ?    5.6028   8.8745   21.817   6.9533   32.270   13.109   53.753   10.013 -21.48312 16.49501     ? 
1 1 1   11   14   48 o   34.559   7.8439   7.8417   5.1696  ?   -3.3295   7.8765   16.296   6.8519   23.718   10.884   45.399   11.297 -21.68097 15.68773     ? 
1 1 1   11   14   49 o   18.918   6.3180  -5.1990   4.1881  ?   -4.6569   6.1688  -5.6624   5.7041   19.682   9.2342   18.154   8.6255 1.528360 12.63603     ? 
1 1 1   11   14   50 o   24.714   7.4630   0.5051   4.6313  ?    5.6078   6.6822  -4.2118   6.4246   29.198   11.537   20.231   9.4698 8.967283 14.92591     ? 
1 1 1   11   15    0 o  104.970   12.137  102.977   10.867  270.000  127.554   12.962   44.859   19.933  137.331   7.0799   72.610   23.218 0.000000 0.000000  0.91 
1 1 1   11   15    1 o  204.943   5.2392  281.617   14.194   55.300  284.297   22.075  279.728   18.533  205.753   7.9989  204.132   6.7686 1.620728 10.47837  0.85 
1 1 1   11   15    2 o  179.532   5.6316  217.772   12.873   32.700  220.732   15.936  212.213   21.840  181.338   6.5519  177.727   9.1615 3.611206 11.26322  0.85 
1 1 1   11   15    3 o  649.144   7.9859  2844.15   65.682  227.800  2865.75   80.768  2801.98  112.863  653.093   9.2202  645.196   13.042 7.897339 15.97183  0.97 
1 1 1   11   15    4 o  241.463   5.8015  396.090   17.767   22.600  405.912   21.970  377.527   30.204  245.899   6.6613  237.027   9.5005 8.872665 11.60308  0.94 
1 1 1   11   15    5 o  159.162   5.8856  169.163   12.395  180.500  164.356   16.145  176.063   19.343  156.443   7.6941  161.882   8.9085 -5.438889 11.77112  0.88 
1 1 1   11   15    6 o  318.069   5.9770  675.587   24.196  334.100  667.021   29.744  692.346   41.603  315.188   7.0358  320.950   9.6642 -5.762054 11.95401  0.83 
1 1 1   11   15    7 o  849.556   9.5014  4866.83  102.206  309.100  4876.69  125.430  4847.35  176.313  851.466   10.983  847.646   15.508 3.819580 19.00279  0.99 
1 1 1   11   15    8 o  333.780   7.0612  748.383   31.576  184.300  801.092   45.360  698.829   43.981  345.188   9.7970  322.372   10.171 22.81543 14.12234  0.92 
1 1 1   11   15    9 o  237.408   5.0755  377.675   15.959  178.100  383.708   24.689  373.344   20.916  239.009   7.7012  235.807   6.6131 3.201569 10.15093  0.86 
1 1 1   11   15   10 o  287.478   5.5384  555.066   21.354  159.300  548.829   29.994  561.476   30.409  285.841   7.8233  289.115   7.8417 -3.273621 11.07682  0.91 
1 1 1   11   15   11 o  373.093   5.5098  935.332   27.300  307.900  932.614   41.605  937.386   36.177  372.575   8.3255  373.610   7.2192 -1.035095 11.01960  0.95 
1 1 1   11   15   12 o  272.493   5.2176  500.732   18.807  155.200  486.011   28.881  511.571   24.782  268.966   8.0055  276.020   6.6937 -7.054108 10.43521  0.81 
1 1 1   11   15   13 o  225.517   4.7142  341.529   14.259   89.000  347.497   20.230  335.637   20.100  227.476   6.6303  223.557   6.7034 3.918839 9.428480  0.87 
1 1 1   11   15   14 o  498.291   6.1796  1673.21   40.891  264.800  1641.72   62.062  1697.37   54.358  494.043   9.3657  502.538   8.0643 -8.495148 12.35919  0.98 
1 1 1   11   15   15 o  248.320   5.1901  416.667   17.112  321.700  433.220   22.909  395.775   25.737  253.967   6.7252  242.673   7.9071 11.29395 10.38027  0.78 
1 1 1   11   15   16 o  379.824   5.1803  969.292   26.391  141.800  972.928   37.418  965.693   37.227  380.532   7.3311  379.116   7.3209 1.416443 10.36051  0.95 
1 1 1   11   15   17 o  374.558   6.7484  944.582   31.816  142.100  943.080   55.571  945.314   38.805  374.108   11.075  375.008   7.7147 -0.8999023 13.49679  0.94 
1 1 1   11   15   18 o  353.290   5.5648  846.721   25.991  248.400  790.347   39.509  889.730   34.510  342.741   8.5943  363.840   7.0714 -21.09924 11.12954  0.94 
1 1 1   11   15   19 o  412.841   6.4665  1134.94   33.885  161.300  1109.88   41.446  1185.44   58.844  406.282   7.6055  419.401   10.460 -13.11896 12.93300  0.96 
1 1 1   11   15   20 o  212.565   5.4756  303.779   15.606  ?   309.003   22.433  298.880   21.725  214.330   7.8032  210.800   7.6835 3.530350 10.95111     ? 
1 1 1   11   15   21 o  282.442   5.6370  536.840   21.352  ?   549.494   30.431  524.568   29.968  285.724   7.9404  279.160   8.0034 6.563690 11.27410     ? 
1 1 1   11   15   22 o  184.024   7.3152  223.533   16.114  ?   217.549   18.805  240.067   31.261  179.761   7.7993  188.287   12.378 -8.526001 14.63039     ? 
1 1 1   11   15   23 o  202.740   5.0999  276.728   13.730  ?   275.985   20.932  277.289   18.191  202.450   7.7083  203.029   6.6798 -0.5795898 10.19988     ? 
1 1 1   11   15   24 o  105.054   5.5143   74.829   7.6421  ?    71.570   11.792   77.189   10.035  103.022   8.5336  107.086   6.9862 -4.064163 11.02860     ? 
1 1 1   11   15   25 o  166.227   5.4866  186.214   12.226  ?   188.756   17.640  183.863   16.960  167.307   7.8606  165.148   7.6565 2.159348 10.97314     ? 
1 1 1   11   15   26 o   66.702   5.9712   29.979   5.3351  ?    31.282   7.7947   28.832   7.3179   68.056   8.5389   65.347   8.3490 2.709282 11.94232     ? 
1 1 1   11   15   27 f  420.638   5.4110  1193.90   30.526  ?   1216.09   43.438  1172.25   42.907  424.507   7.6289  416.770   7.6755 7.737793 10.82194     ? 
1 1 1   11   15   28 o   66.251   6.4090   29.903   5.6496  ?    25.720   8.0204   34.023   7.9594   61.577   9.7108   70.926   8.3667 -9.348808 12.81803     ? 
1 1 1   11   15   29 o  212.787   5.4543  306.015   15.564  ?   305.513   22.224  306.499   21.804  212.598   7.7937  212.975   7.6326 -0.3771973 10.90866     ? 
1 1 1   11   15   30 o  102.382   5.7148   72.474   7.6085  ?    64.016   11.923   78.285   9.8824   97.097   9.1547  107.667   6.8431 -10.57075 11.42966     ? 
1 1 1   11   15   31 o   95.955   5.2514   62.457   6.7424  ?    59.067   9.6907   65.638   9.3870   93.389   7.7364   98.522   7.1035 -5.133293 10.50289     ? 
1 1 1   11   15   32 o   76.698   6.2573   39.528   6.3883  ?    35.996   8.4235   44.309   9.8009   72.745   8.6331   80.652   9.0601 -7.906242 12.51456     ? 
1 1 1   11   15   33 o   78.305   6.2084   40.468   6.4147  ?    51.555   10.137   33.062   8.2844   86.979   8.6890   69.631   8.8702 17.34841 12.41690     ? 
1 1 1   11   15   34 f   62.226   6.2663   26.561   5.2088  ?    24.920   7.5526   28.050   7.1933   60.323   9.3345   64.130   8.3626 -3.807076 12.53257     ? 
1 1 1   11   15   35 o   48.744   8.3645   16.875   5.4053  ?    14.305   7.2167   20.160   8.1581   44.587   11.860   52.901   11.798 -8.314159 16.72891     ? 
1 1 1   11   15   36 o   28.516   7.6876   3.9952   4.1305  ?    2.3350   6.0529   5.4421   5.6507   26.789   10.846   30.242   10.898 -3.452477 15.37524     ? 
1 1 1   11   15   37 f  119.757   5.4054   97.084   8.6430  ?    85.820   11.680  110.717   12.850  112.108   7.7676  127.407   7.5192 -15.29924 10.81084     ? 
1 1 1   11   15   38 o   24.887   7.1342   1.4466   3.8762  ?   -1.8397   5.7459   4.1912   5.2511   21.914   9.7421   27.861   10.425 -5.947088 14.26840     ? 
1 1 1   11   15   39 o  111.049   6.1436   85.388   9.1313  ?    78.965   12.891   91.856   12.937  106.728   9.0048  115.370   8.3599 -8.642487 12.28715     ? 
1 1 1   11   15   40 o   60.545   6.9553   26.063   5.4686  ?    25.172   8.2049   26.775   7.3354   58.968   10.771   62.123   8.8034 -3.154861 13.91063     ? 
1 1 1   11   15   41 o   40.598   8.3192   10.033   5.0634  ?    20.483   8.4136   4.0994   6.3401   52.282   12.218   28.913   11.294 23.36887 16.63835     ? 
1 1 1   11   15   42 o  107.547   6.1815   82.171   8.6512  ?    76.135   13.696   86.179   11.159  103.578   9.8582  111.516   7.4606 -7.937645 12.36306     ? 
1 1 1   11   15   43 o  123.545   5.4305  106.137   8.9750  ?   101.283   12.964  110.606   12.438  120.643   8.0112  126.446   7.3336 -5.802277 10.86098     ? 
1 1 1   11   15   44 o  110.617   6.7657   87.210   10.023  ?    93.107   14.642   82.009   13.751  114.128   9.5647  107.106   9.5717 7.022522 13.53143     ? 
1 1 1   11   15   45 o   96.485   6.7749   65.448   8.6802  ?    79.013   13.338   55.481   11.433  105.066   9.4643   87.904   9.6966 17.16250 13.54981     ? 
1 1 1   11   15   46 o   48.533   10.501   19.572   7.4833  ?    21.522   10.844   17.799   10.340   50.677   14.938   46.390   14.763 4.286205 21.00205     ? 
1 1 1   11   15   47 o   50.039   8.8619   20.768   6.0013  ?    16.544   9.1519   23.954   7.9490   44.536   13.851   55.542   11.059 -11.00614 17.72379     ? 
1 1 1   11   15   48 o   27.312   8.0442   3.2558   4.8754  ?    3.0974   7.1806   3.3913   6.6407   27.480   11.533   27.143   11.217 0.3374119 16.08831     ? 
1 1 1   11   15   49 o   60.077   8.0808   29.040   6.2716  ?    30.635   9.0038   27.537   8.7408   61.853   11.268   58.301   11.586 3.551792 16.16158     ? 
1 1 1   11   15   50 o   64.079   8.6866   35.712   7.2180  ?    40.462   9.8573   30.220   10.598   71.138   10.331   57.020   13.968 14.11797 17.37319     ? 
1 1 1   11   16    0 f  108.494   8.9219   88.371   10.546  270.000   96.475   12.595   69.363   19.290  119.098   7.9665   97.891   15.967 0.000000 0.000000  0.09 
1 1 1   11   16    1 o  466.681   6.7383  1455.45   39.893   28.000  1437.82   48.879  1490.64   69.041  462.648   7.8767  470.714   10.935 -8.066101 13.47666  0.90 
1 1 1   11   16    2 o  370.233   6.5577  917.134   31.978  161.400  899.656   41.291  943.326   50.547  365.920   8.4129  374.546   10.062 -8.625610 13.11537  0.95 
1 1 1   11   16    3 f  298.092   5.9139  596.172   22.419   13.900  594.334   27.598  599.737   38.439  297.505   6.9162  298.680   9.5949 -1.175018 11.82778  0.94 
1 1 1   11   16    4 o  399.585   6.4015  1074.59   32.458  124.200  1077.68   39.925  1068.58   55.740  400.573   7.4309  398.597   10.426 1.976349 12.80295  0.95 
1 1 1   11   16    5 o  588.725   7.6170  2351.12   56.833   6.7000  2393.09   70.099  2270.63   97.087  596.757   8.7577  580.693   12.465 16.06415 15.23391  0.98 
1 1 1   11   16    6 o  661.430   8.0031  2900.36   66.974  294.200  2816.97   81.529  3073.41  117.449  647.366   9.3894  675.495   12.963 -28.12927 16.00616  0.98 
1 1 1   11   16    7 o  147.418   5.9382  148.692   11.108  153.100  154.805   13.806  137.471   18.704  151.840   6.7788  142.996   9.7516 8.844681 11.87631  0.89 
1 1 1   11   16    8 o  362.156   6.5876  883.106   31.456   8.4000  889.779   40.974  873.527   49.089  363.904   8.3945  360.409   10.155 3.495148 13.17521  0.95 
1 1 1   11   16    9 o  464.453   6.4107  1450.09   39.933  293.100  1422.96   56.337  1477.49   56.611  460.079   9.1292  468.827   9.0024 -8.748169 12.82135  0.90 
1 1 1   11   16   10 o  515.000   7.0411  1772.46   45.837  165.400  1819.57   79.943  1749.38   55.947  519.803   11.466  510.197   8.1755 9.605591 14.08227  0.96 
1 1 1   11   16   11 o  430.624   5.3768  1246.04   31.056  151.000  1244.53   43.976  1247.54   43.864  430.362   7.6183  430.886   7.5896 -0.5244141 10.75364  0.84 
1 1 1   11   16   12 o  421.222   5.7842  1193.03   32.304  331.000  1189.79   49.549  1195.43   42.603  420.651   8.7819  421.793   7.5303 -1.142456 11.56836  0.93 
1 1 1   11   16   13 o  218.634   4.7229  321.122   13.834  153.000  341.604   19.688  301.149   19.442  225.530   6.5085  211.739   6.8456 13.79095 9.445831  0.89 
1 1 1   11   16   14 o  311.108   5.2966  651.894   21.880  123.100  639.584   33.224  661.322   29.076  308.461   8.0301  313.753   6.9090 -5.291931 10.59326  0.89 
1 1 1   11   16   15 o  368.896   5.1370  914.606   25.417  282.600  914.863   36.043  914.352   35.850  368.946   7.2833  368.847   7.2463 0.9884644E-01 10.27400  0.93 
1 1 1   11   16   16 o  343.621   5.0487  793.649   23.269  183.800  791.547   32.981  795.731   32.833  343.165   7.1654  344.076   7.1144 -0.9111938 10.09739  0.91 
1 1 1   11   16   17 o  337.307   5.4243  767.511   24.316   31.800  784.406   32.473  745.945   36.688  341.612   7.0870  333.003   8.2138 8.609009 10.84861  0.93 
1 1 1   11   16   18 o  264.651   5.5529  470.940   19.706  ?   479.502   28.276  462.854   27.478  266.984   7.8959  262.317   7.8098 4.667023 11.10574     ? 
1 1 1   11   16   19 o  203.495   5.1277  280.335   13.828  ?   291.538   18.411  265.835   20.945  208.242   6.5914  198.748   7.8568 9.494019 10.25550     ? 
1 1 1   11   16   20 o  284.254   6.3886  548.710   23.804  ?   565.109   30.835  524.520   37.449  289.714   7.9350  278.793   10.015 10.92065 12.77716     ? 
1 1 1   11   16   21 o  145.693   5.1506  142.004   10.007  ?   150.489   15.146  135.430   13.331  149.514   7.5523  141.873   7.0056 7.640671 10.30123     ? 
1 1 1   11   16   22 o   90.305   6.0264   54.983   7.2962  ?    55.145   10.174   54.811   10.469   90.450   8.3859   90.161   8.6572 0.2895737 12.05286     ? 
1 1 1   11   16   23 o   99.652   5.6678   68.030   7.3991  ?    61.208   11.437   72.940   9.7033   95.221   8.9548  104.083   6.9505 -8.861778 11.33565     ? 
1 1 1   11   16   24 o  167.336   5.4426  188.924   12.204  ?   186.610   17.582  191.075   16.954  166.324   7.8810  168.347   7.5085 -2.023300 10.88524     ? 
1 1 1   11   16   25 o  224.287   5.1630  340.523   15.362  ?   329.476   23.315  348.998   20.421  220.964   7.8668  227.610   6.6889 -6.646744 10.32607     ? 
1 1 1   11   16   26 o  185.214   5.1328  232.716   12.643  ?   242.958   17.044  220.186   18.852  189.852   6.6933  180.575   7.7834 9.277359 10.26558     ? 
1 1 1   11   16   27 o  159.758   4.8300  172.251   10.344  ?   167.970   14.753  176.391   14.507  157.786   6.9707  161.731   6.6876 -3.945084 9.659966     ? 
1 1 1   11   16   28 o   31.513   7.6222   6.1819   3.9389  ?    4.2527   5.8644   7.7677   5.3167   29.145   10.994   33.881   10.560 -4.736328 15.24436     ? 
1 1 1   11   16   29 o   83.599   5.5163   47.098   6.1613  ?    53.364   9.0184   41.614   8.4375   88.813   7.5706   78.386   8.0251 10.42698 11.03250     ? 
1 1 1   11   16   30 o   87.035   6.1771   51.689   7.1557  ?    49.336   10.658   53.619   9.6555   85.145   9.3325   88.925   8.0952 -3.779282 12.35426     ? 
1 1 1   11   16   31 o   76.063   6.3170   40.081   6.2243  ?    36.572   9.9498   42.337   7.9783   73.110   10.146   79.015   7.5279 -5.904953 12.63396     ? 
1 1 1   11   16   32 o   72.162   6.3816   35.440   6.1133  ?    34.867   8.0598   36.217   9.3809   71.560   8.3971   72.763   9.6118 -1.203194 12.76315     ? 
1 1 1   11   16   33 o  108.426   5.5895   79.228   8.0259  ?    85.139   12.553   75.139   10.438  111.710   8.3775  105.141   7.4018 6.568977 11.17895     ? 
1 1 1   11   16   34 o   44.897   8.4227   14.869   5.3084  ?    18.714   7.0605   9.8690   8.0509   51.186   10.631   38.607   13.067 12.57910 16.84549     ? 
1 1 1   11   16   35 o   85.316   6.1747   49.752   7.0238  ?    48.354   9.3784   51.539   10.600   84.044   8.3195   86.589   9.1267 -2.544823 12.34948     ? 
1 1 1   11   16   36 o   69.742   6.2908   33.340   5.8779  ?    31.205   8.1454   35.660   8.4904   67.395   9.0108   72.088   8.7809 -4.693298 12.58164     ? 
1 1 1   11   16   37 o   64.338   6.6822   29.045   5.4890  ?    37.298   7.9734   21.611   7.5678   73.786   8.0564   54.890   10.663 18.89585 13.36447     ? 
1 1 1   11   16   38 o  113.720   6.0071   89.305   9.1609  ?    89.434   13.090   89.183   12.825  113.767   8.5783  113.672   8.4114 0.9528351E-01 12.01417     ? 
1 1 1   11   16   39 o   39.649   8.2612   11.326   4.6729  ?    12.503   7.0118   10.386   6.2677   41.342   11.962   37.955   11.397 3.386909 16.52248     ? 
1 1 1   11   16   40 o   32.517   8.4532   6.5364   4.7585  ?    5.1927   8.0021   7.2715   5.9186   32.242   12.662   32.791   11.203 -0.5495338 16.90640     ? 
1 1 1   11   16   41 o   59.871   7.4793   27.181   5.6425  ?    19.151   8.4237   33.716   7.5994   50.204   12.545   69.538   8.1476 -19.33331 14.95854     ? 
1 1 1   11   16   42 o   50.865   7.9156   17.958   5.4489  ?    28.380   8.5527   10.838   7.0694   63.216   10.087   38.514   12.202 24.70129 15.83116     ? 
1 1 1   11   16   43 o   26.251   7.9733   0.2591   4.7509  ?    3.3195   8.3742  -1.1934   5.7692   30.374   12.578   22.128   9.8030 8.246742 15.94663     ? 
1 1 1   11   16   44 o   27.040   8.4642  -1.6327   5.9056  ?    2.3629   9.6391  -4.0338   7.4723   30.991   13.201   23.090   10.598 7.901312 16.92845     ? 
1 1 1   11   16   45 o   64.440   7.8785   31.366   6.4846  ?    29.945   10.161   32.343   8.4228   61.909   12.663   66.971   9.3766 -5.062263 15.75696     ? 
1 1 1   11   16   46 f   39.021   9.2936   12.190   5.9565  ?    8.1899   9.0342   15.266   7.9224   34.742   13.507   43.301   12.769 -8.558510 18.58727     ? 
1 1 1   11   16   47 o   54.476   8.8693   24.682   6.2580  ?    23.161   9.9628   25.672   8.0427   51.758   14.009   57.194   10.882 -5.436344 17.73853     ? 
1 1 1   11   16   48 o   30.550   8.5219   4.6758   5.2003  ?    10.648   8.3568   0.9018   6.6434   36.403   13.232   24.697   10.742 11.70588 17.04375     ? 
1 1 1   11   16   49 o   38.806   10.042   12.984   6.5915  ?    9.5572   8.1592   19.422   11.184   33.844   12.920   43.768   15.377 -9.924435 20.08438     ? 
1 1 1   11   17    0 o  264.835   7.7827  482.349   24.103   90.000  455.395   46.585  492.203   28.166  259.210   13.482  270.460   7.7789 -0.000000 0.000000  0.99 
1 1 1   11   17    1 o  284.047   5.6021  542.161   21.335  254.500  523.495   30.123  560.949   30.222  279.132   8.0456  288.961   7.7976 -9.828796 11.20424  0.94 
1 1 1   11   17    2 f  115.091   6.2517   93.080   9.0349   81.600  102.696   11.336   76.336   14.959  123.662   6.8344  106.520   10.470 17.14187 12.50332  0.37 
1 1 1   11   17    3 o  684.607   8.3404  3194.39   72.382   55.600  3278.04   89.508  3036.31  123.043  698.195   9.5579  671.019   13.671 27.17621 16.68073  0.99 
1 1 1   11   17    4 o  341.527   6.1154  770.842   26.625  291.900  743.213   32.620  825.989   46.086  332.624   7.3115  350.430   9.8049 -17.80576 12.23086  0.88 
1 1 1   11   17    5 o  693.406   8.2784  3219.58   72.678  274.800  3181.44   88.882  3296.53  126.251  687.734   9.6354  699.078   13.464 -11.34399 16.55685  0.98 
1 1 1   11   17    6 o  623.101   7.8443  2631.22   61.942   71.100  2666.93   76.310  2562.25  106.052  629.761   9.0341  616.441   12.826 13.32080 15.68853  0.98 
1 1 1   11   17    7 o  320.347   6.0507  690.676   24.631  175.500  692.257   30.340  687.620   42.185  321.013   7.0463  319.682   9.8383 1.331085 12.10137  0.95 
1 1 1   11   17    8 o  227.381   6.1310  349.397   18.409  108.400  358.385   24.185  337.016   28.385  230.930   7.8081  223.832   9.4546 7.098038 12.26199  0.46 
1 1 1   11   17    9 o  171.025   5.4901  196.562   12.592   31.500  200.820   17.849  192.344   17.767  172.872   7.6980  169.179   7.8298 3.693130 10.98015  0.94 
1 1 1   11   17   10 o  299.397   6.3813  602.740   25.059   32.900  602.389   32.225  603.277   39.855  299.373   8.0252  299.420   9.9239 -0.4638672E-01 12.76269  0.93 
1 1 1   11   17   11 o  241.288   4.7180  391.121   15.266  172.900  382.325   21.580  399.935   21.600  238.568   6.7439  244.008   6.5998 -5.440796 9.435983  0.91 
1 1 1   11   17   12 o   55.458   7.5307   22.513   5.2760  245.500   15.479   8.2538   27.373   6.8606   47.112   12.751   63.804   8.0165 -16.69268 15.06137  0.40 
1 1 1   11   17   13 o  157.378   4.7750  166.503   10.072  287.600  159.056   14.232  173.977   14.257  153.844   6.8969  160.912   6.6058 -7.068008 9.550040  0.60 
1 1 1   11   17   14 o  704.249   7.3927  3337.16   69.114   91.300  3378.11  105.878  3306.76   91.233  707.773   11.153  700.724   9.7069 7.048157 14.78548  0.98 
1 1 1   11   17   15 o  229.403   5.0473  350.555   15.437   66.300  326.070   20.505  382.588   23.453  220.255   6.9407  238.551   7.3298 -18.29552 10.09451  0.85 
1 1 1   11   17   16 o  306.415   5.2932  633.394   21.556  ?   646.652   28.785  616.464   32.528  310.141   6.9196  302.689   8.0119 7.451324 10.58633     ? 
1 1 1   11   17   17 o  169.792   5.5447  192.770   12.147  ?   189.509   15.163  198.611   20.292  167.880   6.7339  171.705   8.8108 -3.824844 11.08947     ? 
1 1 1   11   17   18 o  394.408   6.0832  1048.18   32.178  ?   1038.23   45.691  1057.97   45.324  392.535   8.6781  396.281   8.5270 -3.745453 12.16633     ? 
1 1 1   11   17   19 o  456.705   6.3784  1406.32   39.066  ?   1440.58   55.490  1372.65   55.009  462.239   8.9501  451.171   9.0902 11.06836 12.75676     ? 
1 1 1   11   17   20 o   67.900   7.7739   31.158   7.0705  ?    30.668   9.7185   31.709   10.306   67.346   10.759   68.455   11.224 -1.108322 15.54775     ? 
1 1 1   11   17   21 o  260.122   5.2218  456.056   18.007  ?   453.670   27.612  457.821   23.754  259.444   7.9346  260.801   6.7904 -1.357269 10.44357     ? 
1 1 1   11   17   22 o  322.278   5.7928  700.828   25.037  ?   717.285   35.531  684.597   35.286  326.052   8.1245  318.504   8.2596 7.548157 11.58569     ? 
1 1 1   11   17   23 o   77.787   5.4245   40.880   5.6503  ?    38.801   8.0728   42.875   7.9110   75.830   7.9370   79.744   7.3962 -3.913902 10.84896     ? 
1 1 1   11   17   24 o   95.373   5.1726   61.368   6.6152  ?    60.460   9.4200   62.251   9.2920   94.670   7.4185   96.077   7.2105 -1.407219 10.34529     ? 
1 1 1   11   17   25 o  188.332   5.0941  239.723   12.783  ?   242.678   17.182  236.059   19.131  189.705   6.7527  186.959   7.6290 2.745789 10.18827     ? 
1 1 1   11   17   26 o  178.766   4.8111  215.730   11.527  ?   206.677   16.349  224.677   16.254  175.010   6.9649  182.523   6.6392 -7.513077 9.622283     ? 
1 1 1   11   17   27 o  293.443   5.3095  582.889   20.741  ?   588.300   27.760  576.050   31.205  295.138   7.0125  291.749   7.9743 3.388580 10.61900     ? 
1 1 1   11   17   28 o  162.184   4.8400  177.903   10.518  ?   170.745   14.997  184.830   14.754  158.937   7.0351  165.431   6.6491 -6.494171 9.680017     ? 
1 1 1   11   17   29 o  132.865   4.9542  119.775   8.8021  ?   111.800   12.640  127.283   12.264  128.504   7.3334  137.226   6.6633 -8.722214 9.908492     ? 
1 1 1   11   17   30 o  252.688   5.2219  431.875   17.528  ?   440.707   26.827  425.297   23.152  254.756   7.8510  250.620   6.8874 4.136200 10.44384     ? 
1 1 1   11   17   31 o  142.719   5.6243  138.226   10.746  ?   143.155   15.783  133.966   14.673  145.046   8.1128  140.393   7.7918 4.653839 11.24854     ? 
1 1 1   11   17   32 f  147.829   5.3247  148.860   10.428  ?   147.295   16.003  150.015   13.747  146.984   8.1172  148.674   6.8934 -1.689911 10.64931     ? 
1 1 1   11   17   33 o   72.580   7.1970   36.308   6.9759  ?    32.092   9.7449   40.740   9.9905   68.163   10.659   76.997   9.6735 -8.834961 14.39397     ? 
1 1 1   11   17   34 o  143.881   5.3796  142.028   10.261  ?   146.631   13.653  136.052   15.556  146.787   6.9344  140.976   8.2265 5.811081 10.75924     ? 
1 1 1   11   17   35 o   41.392   8.1902   12.270   4.7324  ?    13.451   6.8118   11.167   6.5796   43.178   11.541   39.607   11.625 3.571087 16.38037     ? 
1 1 1   11   17   36 o   86.907   5.6224   51.632   6.5465  ?    55.089   9.4831   48.484   9.0484   89.696   7.8822   84.117   8.0198 5.579483 11.24487     ? 
1 1 1   11   17   37 o   78.675   6.5448   42.980   6.9055  ?    43.962   9.8588   42.034   9.6754   79.562   9.2383   77.788   9.2732 1.774124 13.08967     ? 
1 1 1   11   17   38 o  116.254   5.6538   92.640   8.7843  ?    86.616   11.826  100.056   13.120  112.115   7.8641  120.392   8.1250 -8.276352 11.30756     ? 
1 1 1   11   17   39 o  180.598   5.7574  226.934   13.902  ?   215.829   20.132  237.057   19.222  176.072   8.5245  185.124   7.7412 -9.052002 11.51489     ? 
1 1 1   11   17   40 o   36.007   8.8744   8.4995   5.1198  ?    11.157   8.4698   6.9692   6.4269   39.398   13.402   32.615   11.636 6.782207 17.74879     ? 
1 1 1   11   17   41 o   48.298   8.7070   17.733   5.5578  ?    16.759   9.0810   18.316   7.0277   46.842   13.631   49.755   10.837 -2.913319 17.41398     ? 
1 1 1   11   17   42 o   40.571   8.9364   12.283   5.2594  ?    12.965   8.6719   11.887   6.6149   41.416   13.550   39.726   11.655 1.689625 17.87270     ? 
1 1 1   11   17   43 o   20.100   6.8210  -8.2351   4.2143  ?   -2.5039   8.5792 -10.0579   4.8382   25.946   11.690   14.253   7.0316 11.69267 13.64205     ? 
1 1 1   11   17   44 o   38.537   9.2664   10.850   6.3331  ?    2.5146   9.9267   16.571   8.2244   31.223   13.350   45.851   12.855 -14.62793 18.53285     ? 
1 1 1   11   17   45 o   38.608   9.1378   11.230   5.8427  ?    6.1648   8.0282   16.934   8.5193   31.897   12.632   45.318   13.207 -13.42110 18.27562     ? 
1 1 1   11   17   46 o   61.136   9.7965   32.867   7.6884  ?    35.997   9.4014   26.545   13.359   69.149   10.136   53.122   16.767 16.02707 19.59305     ? 
1 1 1   11   17   47 o   24.873   7.5433   0.3540   4.6438  ?    4.8599   6.9247  -3.3286   6.2602   29.002   11.650   20.744   9.5858 8.257589 15.08661     ? 
1 1 1   11   17   48 o   38.624   9.1289   13.260   5.5480  ?    12.978   8.3689   13.482   7.4104   38.085   13.306   39.163   12.502 -1.078381 18.25786     ? 
1 1 1   11   18    0 o  418.936   10.784  1181.67   60.506   90.000  1181.67   60.506   0.0000   0.0000  418.936   10.784  418.936   10.784 0.000000 0.000000  1.00 
1 1 1   11   18    1 o  196.807   5.4268  260.281   14.315  300.700  273.384   20.368  247.491   20.124  201.709   7.5283  191.905   7.8181 9.804062 10.85353  0.92 
1 1 1   11   18    2 o   42.052   6.8893   10.822   4.3212  322.100   2.8435   5.6787   21.796   6.6601   27.169   10.667   56.936   8.7212 -29.76713 13.77855  0.33 
1 1 1   11   18    3 o  534.022   7.2433  1933.28   49.035  230.500  1963.02   60.456  1876.09   83.828  540.387   8.3409  527.657   11.844 12.72998 14.48656  0.98 
1 1 1   11   18    4 o  100.335   6.2424   68.842   8.0279  224.800   71.879   10.101   63.634   13.228  103.433   7.2808   97.237   10.142 6.195618 12.48475  0.34 
1 1 1   11   18    5 o  550.799   7.3680  2056.57   51.443  345.700  2086.89   63.411  1998.20   87.982  557.130   8.4856  544.468   12.048 12.66138 14.73597  0.95 
1 1 1   11   18    6 o  617.524   7.8405  2595.02   61.374  147.900  2651.88   75.805  2486.84  104.568  627.908   9.0007  607.140   12.841 20.76788 15.68104  0.98 
1 1 1   11   18    7 o  548.142   7.2663  2006.64   50.508   91.900  1973.33   61.800  2073.65   87.654  541.694   8.5056  554.590   11.783 -12.89587 14.53259  0.90 
1 1 1   11   18    8 o  288.129   6.2561  555.048   23.866  283.900  537.752   31.121  579.742   37.185  282.778   8.2051  293.480   9.4463 -10.70175 12.51226  0.96 
1 1 1   11   18    9 o  236.214   6.0786  373.724   18.977  152.100  365.965   24.690  384.926   29.666  233.289   7.8904  239.138   9.2488 -5.848526 12.15725  0.91 
1 1 1   11   18   10 o  132.472   6.5355  117.392   11.319  189.000  114.899   14.401  121.420   18.307  130.697   8.2150  134.248   10.167 -3.551514 13.07093  0.82 
1 1 1   11   18   11 o   55.086   7.8410   21.049   5.6767  111.400   24.551   7.9497   17.406   8.1088   60.375   9.8168   49.798   12.229 10.57719 15.68200  0.79 
1 1 1   11   18   12 o  155.815   4.6473  163.149   9.7126  196.300  163.005   13.733  163.293   13.738  155.746   6.5741  155.884   6.5704 -0.1378021 9.294574  0.84 
1 1 1   11   18   13 o  342.230   5.4113  789.151   24.617  ?   798.330   32.798  777.310   37.252  344.583   7.0963  339.877   8.1714 4.706665 10.82269     ? 
1 1 1   11   18   14 o  402.161   6.0453  1089.04   32.607  ?   1105.99   46.288  1072.35   45.942  405.273   8.5153  399.048   8.5833 6.224945 12.09064     ? 
1 1 1   11   18   15 o  401.716   6.1055  1087.23   32.896  ?   1079.97   46.660  1094.40   46.385  400.372   8.6888  403.061   8.5799 -2.688812 12.21105     ? 
1 1 1   11   18   16 o  325.519   5.7731  713.272   25.197  ?   741.106   36.079  686.772   35.204  331.724   8.1088  319.314   8.2197 12.41019 11.54625     ? 
1 1 1   11   18   17 o  309.466   5.6591  645.088   23.487  ?   658.309   33.276  631.963   33.156  312.638   7.9352  306.295   8.0706 6.342316 11.31820     ? 
1 1 1   11   18   18 o  235.846   5.1676  377.190   16.147  ?   355.151   24.421  394.308   21.523  229.600   7.9298  242.092   6.6282 -12.49200 10.33513     ? 
1 1 1   11   18   19 o  155.745   5.5014  163.239   11.481  ?   168.363   16.696  158.643   15.813  158.051   7.8755  153.439   7.6836 4.612167 11.00277     ? 
1 1 1   11   18   20 o  136.499   6.0190  125.413   10.309  ?   126.840   18.168  124.735   12.519  136.912   9.8933  136.086   6.8585 0.8259888 12.03809     ? 
1 1 1   11   18   21 o  213.176   6.0584  304.253   17.054  ?   292.420   22.060  321.826   26.884  208.183   7.9001  218.168   9.1872 -9.985291 12.11677     ? 
1 1 1   11   18   22 o  159.394   5.1160  170.791   10.838  ?   167.526   14.325  175.162   16.574  157.672   6.7733  161.117   7.6693 -3.444580 10.23208     ? 
1 1 1   11   18   23 o  129.981   4.8400  113.900   8.4345  ?   118.672   12.030  109.287   11.828  132.667   6.7607  127.295   6.9277 5.371094 9.679906     ? 
1 1 1   11   18   24 o  183.381   4.7378  226.773   11.653  ?   228.144   16.605  225.442   16.357  183.923   6.7309  182.839   6.6696 1.083221 9.475647     ? 
1 1 1   11   18   25 o  121.677   4.8838  100.126   7.9544  ?    94.028   11.346  106.021   11.155  117.997   7.1687  125.358   6.6344 -7.361778 9.767537     ? 
1 1 1   11   18   26 o   85.390   5.6061   49.666   6.3807  ?    54.327   8.8591   44.641   9.1977   89.633   7.3688   81.146   8.4506 8.487831 11.21212     ? 
1 1 1   11   18   27 o   58.501   6.7237   24.380   4.9874  ?    19.291   7.4709   28.470   6.6987   52.165   11.023   64.836   7.7028 -12.67091 13.44738     ? 
1 1 1   11   18   28 o   41.136   7.7998   12.004   4.3849  ?    12.032   6.4375   11.980   5.9891   41.202   11.306   41.069   10.748 0.1339455 15.59958     ? 
1 1 1   11   18   29 o  226.278   4.8316  346.773   14.663  ?   345.965   20.880  347.560   20.595  226.000   6.8880  226.556   6.7775 -0.5561829 9.663261     ? 
1 1 1   11   18   30 o   24.797   6.9473   1.7387   3.7083  ?   -3.6273   6.1144   4.8607   4.6639   21.352   9.7190   28.243   9.9297 -6.891119 13.89455     ? 
1 1 1   11   18   31 o   93.499   5.8662   59.243   7.2460  ?    62.082   11.379   57.306   9.3978   95.245   8.9070   91.752   7.6363 3.492935 11.73234     ? 
1 1 1   11   18   32 o   67.935   7.7338   32.284   6.2265  ?    32.781   11.496   32.078   7.4071   67.310   13.205   68.561   8.0546 -1.251083 15.46768     ? 
1 1 1   11   18   33 o   66.677   7.4323   31.290   6.4701  ?    34.755   9.1930   27.889   9.1079   70.960   9.6588   62.395   11.299 8.564247 14.86452     ? 
1 1 1   11   18   34 f  129.548   6.3647  115.265   10.951  ?   115.252   14.519  115.283   16.680  129.755   8.3423  129.342   9.6148 0.4128876 12.72942     ? 
1 1 1   11   18   35 o   48.982   8.0068   16.786   5.0900  ?    21.454   8.1455   13.795   6.5196   54.370   11.527   43.595   11.116 10.77492 16.01353     ? 
1 1 1   11   18   36 o   62.802   6.7528   26.947   5.6285  ?    31.421   8.7655   23.808   7.3421   67.105   9.7387   58.499   9.3572 8.605591 13.50553     ? 
1 1 1   11   18   37 o  103.439   5.7061   73.835   7.8781  ?    73.736   10.632   73.955   11.731  103.508   7.6583  103.370   8.4611 0.1373215 11.41226     ? 
1 1 1   11   18   38 o  113.023   5.3317   88.285   8.0797  ?    87.561   11.552   88.979   11.304  112.518   7.6547  113.527   7.4238 -1.009636 10.66336     ? 
1 1 1   11   18   39 o   63.296   7.7310   29.303   6.2489  ?    28.444   9.8673   29.878   8.0745   61.489   12.392   65.103   9.2468 -3.613964 15.46191     ? 
1 1 1   11   18   40 o   94.486   6.2978   63.122   7.8707  ?    66.353   10.489   58.958   11.907   97.674   8.0062   91.298   9.7236 6.375877 12.59558     ? 
1 1 1   11   18   41 o   72.135   7.8668   37.422   7.4048  ?    35.831   9.3727   40.064   12.078   70.727   9.8799   73.543   12.245 -2.815781 15.73354     ? 
1 1 1   11   18   42 o   74.353   6.5473   38.708   6.4648  ?    46.862   9.9041   32.656   8.5334   81.123   9.1022   67.583   9.4137 13.54016 13.09459     ? 
1 1 1   11   18   43 o   18.459   6.3013  -7.7681   4.3726  ?  -14.7657   8.3817  -5.1515   5.1254   19.339   9.4836   17.579   8.2999 1.759960 12.60266     ? 
1 1 1   11   18   44 o   59.682   8.7314   28.010   6.8963  ?    36.596   10.162   20.680   9.3893   69.568   10.891   49.795   13.651 19.77273 17.46281     ? 
1 1 1   11   18   45 o   38.274   9.7614   11.819   6.3847  ?    13.215   7.7688   8.9129   11.206   40.194   12.797   36.354   14.744 3.840260 19.52279     ? 
1 1 1   11   18   46 o   45.041   9.7389   18.105   6.5293  ?    20.204   8.1730   14.401   10.855   49.316   12.376   40.765   15.041 8.550537 19.47778     ? 
1 1 1   11   18   47 o   40.082   6.7739   10.026   5.5284  ?   -9.5389   8.0151   27.780   7.6353   20.018   9.6936   60.145   9.4646 -40.12720 13.54784     ? 
1 1 1   11   19    0 f  209.556   9.7866  297.037   27.371  270.000  297.037   27.371   0.0000   0.0000  209.556   9.7866  209.556   9.7866 0.000000 0.000000  0.40 
1 1 1   11   19    1 o  522.960   7.4966  1833.58   51.542  293.300  1890.60   81.971  1796.30   66.285  529.412   11.544  516.508   9.5679 12.90472 14.99327  0.96 
1 1 1   11   19    2 o  165.003   5.4275  183.013   12.007  337.100  190.937   17.125  175.352   16.838  168.520   7.5762  161.486   7.7739 7.034775 10.85505  0.86 
1 1 1   11   19    3 o  296.937   5.9260  589.258   22.432  225.000  580.825   27.616  605.615   38.461  293.973   7.0036  299.901   9.5614 -5.928772 11.85203  0.89 
1 1 1   11   19    4 o  201.538   6.0023  272.061   15.977   79.100  266.546   20.756  280.083   25.031  199.094   7.7725  203.982   9.1487 -4.888046 12.00454  0.77 
1 1 1   11   19    5 o  452.864   6.7454  1385.80   38.755   23.100  1396.08   47.723  1365.90   66.414  455.638   7.8088  450.089   11.001 5.549957 13.49080  0.86 
1 1 1   11   19    6 o  364.123   6.2874  899.139   29.048  331.800  913.848   35.857  871.055   49.546  368.704   7.2506  359.542   10.274 9.162445 12.57473  0.96 
1 1 1   11   19    7 o  344.998   6.1262  793.078   26.920  317.000  776.354   33.058  826.000   46.382  339.829   7.2525  350.167   9.8753 -10.33832 12.25238  0.85 
1 1 1   11   19    8 o  433.701   7.0069  1270.00   40.053  ?   1281.94   52.159  1252.85   62.527  436.382   8.9112  431.020   10.815 5.361725 14.01374     ? 
1 1 1   11   19    9 o  654.580   10.574  2943.05   74.325  ?   2968.84   83.363  2843.09  164.119  663.879   9.3618  645.279   18.962 18.59985 21.14721     ? 
1 1 1   11   19   10 o  460.424   9.2334  1461.42   49.315  ?   1489.18   57.222  1381.30   97.226  470.172   9.0736  450.677   16.084 19.49448 18.46678     ? 
1 1 1   11   19   11 o  246.758   6.1720  412.241   20.049  ?   421.516   26.135  398.978   31.254  250.260   7.7858  243.257   9.5789 7.003311 12.34401     ? 
1 1 1   11   19   12 o  335.102   5.7726  756.058   25.941  ?   762.385   37.114  750.014   36.273  336.462   8.2239  333.741   8.1030 2.720734 11.54515     ? 
1 1 1   11   19   13 o   88.634   5.5596   51.415   6.4983  ?    45.176   8.3112   61.228   10.423   81.923   7.5637   95.345   8.1504 -13.42215 11.11929     ? 
1 1 1   11   19   14 o  369.695   5.9061  920.922   29.282  ?   943.535   41.532  898.570   41.291  374.224   8.2742  365.166   8.4302 9.057800 11.81230     ? 
1 1 1   11   19   15 o  170.935   5.3167  196.754   12.189  ?   198.750   17.198  194.739   17.278  171.811   7.4626  170.059   7.5749 1.752747 10.63342     ? 
1 1 1   11   19   16 f  186.967   5.0409  235.765   12.530  ?   232.106   18.946  238.609   16.705  185.625   7.6094  188.309   6.6136 -2.683960 10.08178     ? 
1 1 1   11   19   17 o  195.976   5.0364  258.455   13.154  ?   256.598   17.607  260.800   19.790  195.227   6.7240  196.726   7.4999 -1.499176 10.07280     ? 
1 1 1   11   19   18 o  227.577   5.1640  352.423   15.517  ?   327.770   23.660  371.032   20.556  220.411   8.0029  234.742   6.5286 -14.33044 10.32807     ? 
1 1 1   11   19   19 o   31.371   8.2587   4.9505   4.2323  ?    5.7643   8.2209   4.6570   4.9368   34.281   12.997   28.460   10.194 5.821268 16.51744     ? 
1 1 1   11   19   20 o  285.188   5.2770  548.043   19.954  ?   552.780   30.683  544.571   26.268  286.131   7.9948  284.244   6.8899 1.886841 10.55402     ? 
1 1 1   11   19   21 o  160.248   5.1969  174.433   10.994  ?   180.190   14.468  166.567   16.913  163.496   6.5977  157.001   8.0313 6.494644 10.39378     ? 
1 1 1   11   19   22 o  100.158   5.4868   68.144   7.2671  ?    70.136   9.5920   65.459   11.134  101.953   7.0143   98.362   8.4392 3.591568 10.97361     ? 
1 1 1   11   19   23 o  310.177   4.9674  649.478   20.666  ?   649.205   29.329  649.747   29.124  310.104   7.0512  310.249   6.9988 -0.1445618 9.934875     ? 
1 1 1   11   19   24 o   73.993   5.5344   37.021   5.4875  ?    37.762   7.9661   36.353   7.5699   74.686   7.9521   73.301   7.6994 1.384972 11.06873     ? 
1 1 1   11   19   25 o  147.793   5.2862  148.315   10.335  ?   144.646   15.883  151.009   13.611  146.086   8.1057  149.500   6.7878 -3.414001 10.57243     ? 
1 1 1   11   19   26 o  143.135   5.7839  138.767   10.543  ?   139.981   18.018  138.135   13.001  143.344   9.3711  142.926   6.7819 0.4176941 11.56773     ? 
1 1 1   11   19   27 o  203.427   6.0541  280.061   16.171  ?   289.517   25.819  273.958   20.743  205.950   9.3466  200.905   7.6975 5.044754 12.10829     ? 
1 1 1   11   19   28 o  128.401   5.4298  111.832   9.2015  ?   112.960   14.382  111.050   11.972  128.804   8.3247  127.997   6.9736 0.8066864 10.85966     ? 
1 1 1   11   19   29 o  128.526   5.2480  112.316   9.0177  ?   112.541   12.278  112.053   13.287  128.736   7.1107  128.315   7.7203 0.4214020 10.49597     ? 
1 1 1   11   19   30 o   42.667   7.6088   12.715   4.4270  ?    17.390   6.6303   8.9545   5.9468   49.369   10.344   35.964   11.162 13.40503 15.21765     ? 
1 1 1   11   19   31 f  208.763   5.2778  298.134   14.559  ?   289.792   22.432  304.206   19.137  205.927   8.1213  211.599   6.7428 -5.672241 10.55556     ? 
1 1 1   11   19   32 o   64.846   7.4929   30.643   6.1164  ?    24.241   9.3304   35.468   8.0993   57.752   12.415   71.940   8.3937 -14.18834 14.98582     ? 
1 1 1   11   19   33 o   58.717   8.3475   26.082   6.2078  ?    30.666   7.9211   18.783   9.9943   66.830   8.8367   50.604   14.165 16.22538 16.69503     ? 
1 1 1   11   19   34 o  167.276   5.9361  192.757   12.710  ?   193.189   15.804  191.964   21.388  168.192   7.0054  166.360   9.5851 1.832581 11.87224     ? 
1 1 1   11   19   35 o   24.920   7.6171  -0.2396   4.6745  ?    0.7568   6.3497  -1.4188   6.9070   25.400   10.762   24.440   10.782 0.9593525 15.23413     ? 
1 1 1   11   19   36 o  118.309   6.3816   93.356   9.6056  ?    85.439   11.651  110.161   16.974  111.336   7.8017  125.281   10.101 -13.94584 12.76316     ? 
1 1 1   11   19   37 o   40.250   8.4268   11.757   4.9836  ?    15.470   7.2221   8.3817   6.8856   45.486   11.753   35.015   12.079 10.47067 16.85357     ? 
1 1 1   11   19   38 o   84.939   6.6937   51.294   7.5708  ?    46.281   10.963   55.864   10.467   80.629   10.137   89.249   8.7439 -8.620422 13.38743     ? 
1 1 1   11   19   39 f   23.859   7.2367  -1.8459   4.5514  ?   -8.2184   6.5808   3.9975   6.3017   19.070   9.1175   28.647   11.241 -9.576780 14.47335     ? 
1 1 1   11   19   40 o   44.956   8.2949   15.333   5.3072  ?    9.1866   7.4459   21.681   7.5667   36.035   12.553   53.878   10.846 -17.84309 16.58978     ? 
1 1 1   11   19   41 o   19.655   6.6569  -8.8260   4.9886  ?   -7.1498   7.3123 -10.2854   6.8230   20.917   9.8874   18.394   8.9161 2.522518 13.31377     ? 
1 1 1   11   19   42 o   46.209   8.5412   16.288   5.4010  ?    20.912   8.1021   12.590   7.2457   52.029   11.872   40.388   12.283 11.64102 17.08232     ? 
1 1 1   11   19   43 o   35.419   8.6895   7.6089   5.1220  ?    16.002   8.6624   3.0972   6.3513   43.999   13.441   26.840   11.017 17.15923 17.37906     ? 
1 1 1   11   19   44 o   43.362   10.084   15.195   6.2724  ?    17.989   12.156   14.181   7.3226   44.995   16.008   41.729   12.268 3.265614 20.16860     ? 
1 1 1   11   19   45 f   55.192   11.040   28.684   8.5589  ?    30.593   10.747   25.373   14.152   59.816   13.691   50.567   17.323 9.248993 22.08030     ? 
1 1 1   11   19   46 o   33.064   8.2354   7.2706   5.1460  ?    15.214   7.4851   0.1511   7.0863   41.843   12.430   24.285   10.807 17.55814 16.47087     ? 
1 1 1   11   20    0 o  339.120   10.232  775.491   46.443  ?   775.491   46.443   0.0000   0.0000  339.120   10.232  339.120   10.232 0.000000 0.000000     ? 
1 1 1   11   20    1 o  499.582   6.6138  1681.54   44.318  ?   1693.70   62.873  1669.53   62.478  501.379   9.3491  497.786   9.3576 3.593292 13.22763     ? 
1 1 1   11   20    2 o  226.766   6.2754  349.642   18.496  ?   332.356   29.724  360.565   23.627  222.021   9.9812  231.510   7.6089 -9.488571 12.55070     ? 
1 1 1   11   20    3 o  200.683   5.6370  268.554   14.518  ?   262.709   17.982  279.496   24.605  197.671   6.7821  203.694   9.0059 -6.022415 11.27399     ? 
1 1 1   11   20    4 o  396.066   6.7372  1056.73   35.134  ?   1053.82   45.512  1061.04   55.273  395.582   8.5776  396.550   10.392 -0.9689636 13.47449     ? 
1 1 1   11   20    5 o  261.491   6.1894  461.466   21.345  ?   465.398   27.830  455.848   33.266  262.955   7.8905  260.027   9.5381 2.927643 12.37880     ? 
1 1 1   11   20    6 o   87.244   7.3726   51.808   8.4325  ?    65.898   12.134   38.646   11.727   98.879   9.1488   75.609   11.564 23.26949 14.74521     ? 
1 1 1   11   20    7 o  386.413   9.0557  1008.72   44.025  ?   1019.42   77.141  1003.56   53.613  387.264   14.851  385.562   10.367 1.701202 18.11140     ? 
1 1 1   11   20    8 o   75.520   9.1721   43.882   8.3786  ?    23.372   12.942   58.680   10.993   57.727   16.105   93.313   8.7834 -35.58670 18.34429     ? 
1 1 1   11   20    9 o  136.162   7.9669  124.853   14.550  ?   124.853   14.550   0.0000   0.0000  136.162   7.9669  ?   ?       ?      ?     ? 
1 1 1   11   20   10 o   24.306   7.3045  -0.9580   4.3475  ?    2.7595   6.1207  -4.7434   6.1763   27.778   11.021   20.834   9.5896 6.943716 14.60895     ? 
1 1 1   11   20   11 o  173.120   6.0776  200.833   13.888  ?   195.553   17.994  208.614   21.843  170.393   7.8731  175.847   9.2608 -5.453796 12.15517     ? 
1 1 1   11   20   12 o  351.533   7.1988  834.966   33.942  ?   829.854   47.800  840.164   48.206  350.451   10.169  352.615   10.192 -2.164185 14.39764     ? 
1 1 1   11   20   13 o  266.066   5.1097  474.435   18.093  ?   494.141   27.584  459.555   23.970  270.836   7.5933  261.296   6.8393 9.540009 10.21931     ? 
1 1 1   11   20   14 o  257.631   5.1332  447.688   17.569  ?   443.160   26.683  451.153   23.344  256.397   7.7589  258.865   6.7231 -2.467834 10.26645     ? 
1 1 1   11   20   15 o  169.002   5.0843  193.874   11.356  ?   183.541   17.360  201.600   15.013  164.960   7.8461  173.043   6.4682 -8.082962 10.16853     ? 
1 1 1   11   20   16 o  274.449   5.2411  509.656   19.050  ?   495.788   29.141  520.007   25.174  271.055   8.0153  277.845   6.7551 -6.789948 10.48221     ? 
1 1 1   11   20   17 o  203.147   5.0613  277.090   13.655  ?   285.980   20.972  270.548   17.991  205.898   7.5939  200.396   6.6933 5.502045 10.12259     ? 
1 1 1   11   20   18 o  203.710   5.0832  280.514   13.718  ?   275.889   21.025  283.943   18.102  202.150   7.7543  205.271   6.5748 -3.121078 10.16645     ? 
1 1 1   11   20   19 o  113.187   6.2746   87.082   8.8313  ?    85.793   15.717   87.678   10.676  112.369   10.428  114.005   6.9818 -1.635910 12.54919     ? 
1 1 1   11   20   20 o  170.942   8.0074  200.815   13.971  ?   196.437   33.011  201.770   15.420  168.911   14.571  172.974   6.6461 -4.063370 16.01481     ? 
1 1 1   11   20   21 o   69.729   6.2507   32.020   5.7619  ?    26.477   7.4755   40.132   9.0439   62.499   8.9175   76.959   8.7614 -14.46052 12.50134     ? 
1 1 1   11   20   22 o   99.335   5.6221   66.599   7.3914  ?    65.575   9.6626   68.042   11.476   98.490   7.3144  100.181   8.5401 -1.691177 11.24429     ? 
1 1 1   11   20   23 o  200.661   4.7758  272.045   12.853  ?   268.670   18.220  275.388   18.133  199.409   6.8120  201.912   6.6954 -2.503098 9.551572     ? 
1 1 1   11   20   24 o  106.658   5.1937   77.609   7.3520  ?    65.145   10.440   89.871   10.355   98.012   7.9416  115.304   6.6955 -17.29189 10.38743     ? 
1 1 1   11   20   25 o  209.558   4.7693  297.261   13.402  ?   291.308   19.026  303.123   18.881  207.449   6.8378  211.667   6.6506 -4.218018 9.538627     ? 
1 1 1   11   20   26 f  162.094   5.1562  177.883   11.121  ?   180.906   16.885  175.566   14.779  163.199   7.7136  160.989   6.8444 2.210617 10.31236     ? 
1 1 1   11   20   27 o  260.972   6.0208  465.733   20.778  ?   457.913   32.032  471.413   27.300  258.687   9.2318  263.257   7.7314 -4.569794 12.04164     ? 
1 1 1   11   20   28 f   65.523   6.5194   29.432   5.6738  ?    24.321   7.8591   34.996   8.1996   59.480   9.8511   71.566   8.5421 -12.08630 13.03880     ? 
1 1 1   11   20   29 o  116.893   5.5559   92.731   8.6210  ?    90.247   11.338   96.136   13.274  115.168   7.3395  118.618   8.3430 -3.450287 11.11187     ? 
1 1 1   11   20   30 o  206.466   5.9304  292.651   15.542  ?   293.774   19.149  290.483   26.604  207.775   6.8713  205.158   9.6678 2.616776 11.86090     ? 
1 1 1   11   20   31 o   13.490   4.7267  -7.2655   2.6487  ?  -10.3025   5.2971  -6.2530   3.0586   15.408   7.5525   11.571   5.6854 3.836616 9.453312     ? 
1 1 1   11   20   32 o   68.403   9.0233   34.514   7.8056  ?    29.747   12.443   37.607   10.023   63.165   14.923   73.641   10.148 -10.47610 18.04655     ? 
1 1 1   11   20   33 o   72.765   7.5468   34.988   6.9608  ?    31.003   8.3769   43.876   12.512   66.832   9.3448   78.699   11.853 -11.86655 15.09370     ? 
1 1 1   11   20   34 o  105.936   6.1822   78.105   8.7464  ?    84.277   12.198   71.573   12.548  110.456   8.2333  101.415   9.2246 9.041267 12.36446     ? 
1 1 1   11   20   35 o   64.371   7.2928   29.512   6.0338  ?    29.309   7.8249   29.809   9.4766   64.863   8.9940   63.878   11.483 0.9850464 14.58565     ? 
1 1 1   11   20   36 o   78.465   6.0229   42.813   6.3067  ?    49.189   9.2292   37.229   8.6382   84.040   8.1876   72.890   8.8355 11.14941 12.04584     ? 
1 1 1   11   20   37 o   50.608   8.3166   19.730   5.6315  ?    14.706   8.9242   23.054   7.2595   44.086   13.672   57.130   9.4737 -13.04432 16.63320     ? 
1 1 1   11   20   38 o   42.702   8.1885   13.188   4.9769  ?    19.122   7.4286   8.3556   6.7038   50.658   11.228   34.746   11.922 15.91104 16.37704     ? 
1 1 1   11   20   39 o   53.311   8.3242   22.462   5.8132  ?    16.458   9.3184   26.287   7.4380   45.816   13.928   60.805   9.1200 -14.98855 16.64833     ? 
1 1 1   11   20   40 o   32.653   8.4324   2.6170   5.3547  ?    15.024   8.8895  -4.4489   6.7084   43.896   13.650   21.410   9.9039 22.48586 16.86470     ? 
1 1 1   11   20   41 o   22.545   7.0246  -1.0974   4.2359  ?   -4.1400   6.3406   1.3551   5.6925   20.794   9.6225   24.295   10.237 -3.500862 14.04914     ? 
1 1 1   11   20   42 o   62.089   7.3173   29.183   5.9308  ?    27.910   8.6531   30.311   8.1447   59.972   11.168   64.206   9.4575 -4.234009 14.63465     ? 
1 1 1   11   20   43 o   47.543   9.7679   19.520   6.3263  ?    17.754   12.119   20.182   7.4172   44.635   15.973   50.451   11.248 -5.816147 19.53575     ? 
1 1 1   11   20   44 o   51.942   8.4315   22.007   5.7545  ?    23.994   8.2880   20.158   7.9961   54.448   11.697   49.437   12.146 5.011265 16.86292     ? 
1 1 1   11   20   45 o   31.001   9.0324   1.8589   5.8938  ?   -3.7873   7.0013   15.592   10.919   21.383   9.9685   40.618   15.065 -19.23500 18.06483     ? 
1 1 1   11   21    0 o   44.975   22.528   20.281   16.632  ?    0.0000   0.0000   20.281   16.632   44.975   22.528   44.975   22.528 -0.000000 0.000000     ? 
1 1 1   11   21    1 o  167.600   6.5544  189.452   14.734  ?   190.897   20.961  188.042   20.714  168.229   9.2895  166.971   9.2491 1.258240 13.10879     ? 
1 1 1   11   21    2 o  400.668   7.4625  1084.71   40.104  ?   1081.80   56.861  1087.60   56.571  400.121   10.595  401.216   10.512 -1.094879 14.92501     ? 
1 1 1   11   21    3 o  519.829   10.009  1818.07   66.129  ?   1778.99   81.050  1895.89  114.375  512.628   11.788  527.030   16.180 -14.40247 20.01829     ? 
1 1 1   11   21    4 o   86.346   8.6987   55.436   8.7066  ?    62.477   10.636   41.137   15.157   96.296   8.2350   76.397   15.325 19.89889 17.39735     ? 
1 1 1   11   21    5 o  181.181   7.4056  222.720   16.107  ?   223.846   18.975  219.816   30.467  182.313   7.7596  180.048   12.616 2.265244 14.81121     ? 
1 1 1   11   21    6 o  189.130   6.9463  233.878   14.877  ?   227.538   16.874  256.002   31.523  183.890   6.8413  194.369   12.091 -10.47937 13.89259     ? 
1 1 1   11   21    7 o  136.215   8.1921  127.309   14.547  ?   133.444   18.772  118.087   23.016  140.550   9.9574  131.880   13.011 8.670074 16.38416     ? 
1 1 1   11   21    8 o  423.673   8.4900  1219.58   39.069  ?   1221.43   43.909  1212.56   85.602  425.804   7.6882  421.542   15.140 4.262146 16.98005     ? 
1 1 1   11   21    9 o  492.108   11.451  1641.17   75.585  ?   1641.17   75.585   0.0000   0.0000  492.108   11.451  ?   ?       ?      ?     ? 
1 1 1   11   21   10 o  188.261   6.6491  239.640   16.780  ?   233.569   23.921  245.522   23.545  185.883   9.5943  190.639   9.2081 -4.756317 13.29811     ? 
1 1 1   11   21   11 o  304.690   7.8757  617.865   28.150  ?   654.367   56.139  605.605   32.536  309.778   13.511  299.601   8.0965 10.17746 15.75137     ? 
1 1 1   11   21   12 o  140.057   6.3445  134.389   11.558  ?   124.562   18.394  140.799   14.857  135.625   10.112  144.490   7.6660 -8.865845 12.68897     ? 
1 1 1   11   21   13 o   40.520   7.3629   11.670   4.0328  ?    10.008   6.0707   12.984   5.3954   38.067   11.164   42.972   9.6025 -4.905739 14.72575     ? 
1 1 1   11   21   14 o  222.411   5.9413  333.716   17.383  ?   336.403   27.446  331.916   22.462  223.003   9.1759  221.819   7.5498 1.184753 11.88257     ? 
1 1 1   11   21   15 o  371.797   5.5705  932.160   27.474  ?   941.976   42.184  924.929   36.206  373.312   8.4247  370.281   7.2900 3.030365 11.14090     ? 
1 1 1   11   21   16 o  117.754   4.8577   93.518   7.6718  ?    93.295   10.914   93.736   10.786  117.611   6.9184  117.897   6.8209 -0.2869186 9.715413     ? 
1 1 1   11   21   17 o  157.438   4.7118  167.148   9.9493  ?   167.006   14.149  167.286   13.993  157.367   6.7035  157.510   6.6233 -0.1425781 9.423609     ? 
1 1 1   11   21   18 o  113.715   5.2295   87.743   7.9154  ?    91.130   10.684   83.622   11.785  116.215   6.8542  111.215   7.9000 5.001038 10.45898     ? 
1 1 1   11   21   19 f  124.599   5.2911  105.629   8.6909  ?   101.006   13.438  108.953   11.395  122.141   8.2023  127.057   6.6863 -4.916115 10.58228     ? 
1 1 1   11   21   20 o  189.563   5.9398  242.847   14.073  ?   245.715   24.974  241.512   17.035  190.014   9.7991  189.113   6.7159 0.9009857 11.87958     ? 
1 1 1   11   21   21 o   92.750   6.9238   59.981   7.7463  ?    61.927   9.2271   55.335   14.257   95.689   7.1891   89.811   11.835 5.878677 13.84763     ? 
1 1 1   11   21   22 o  268.918   5.3097  490.631   18.929  ?   494.795   25.002  485.038   28.974  270.470   6.8918  267.367   8.0793 3.103424 10.61937     ? 
1 1 1   11   21   23 o  131.300   5.9604  117.164   9.8699  ?   116.969   12.061  117.558   17.174  131.450   6.8404  131.150   9.7629 0.2999878 11.92082     ? 
1 1 1   11   21   24 o  109.904   6.4847   83.676   8.7977  ?    85.703   10.629   79.266   15.679  112.448   7.0470  107.361   10.888 5.086830 12.96945     ? 
1 1 1   11   21   25 o   97.432   5.6325   65.830   7.2082  ?    73.181   9.6487   56.546   10.843  103.878   6.9250   90.986   8.8852 12.89232 11.26509     ? 
1 1 1   11   21   26 o  195.851   5.2219  262.671   13.549  ?   274.362   18.063  247.630   20.488  201.109   6.6963  190.592   8.0145 10.51622 10.44378     ? 
1 1 1   11   21   27 o  203.630   5.1739  281.011   14.029  ?   273.946   18.647  290.225   21.297  200.841   6.9218  206.419   7.6919 -5.578232 10.34783     ? 
1 1 1   11   21   28 o  103.069   5.2237   72.654   7.1963  ?    67.308   10.329   77.697   10.032   99.286   7.7558  106.851   6.9998 -7.564430 10.44747     ? 
1 1 1   11   21   29 o  147.134   5.2404  148.659   10.255  ?   158.230   13.939  137.367   15.141  152.521   6.8137  141.747   7.9636 10.77386 10.48073     ? 
1 1 1   11   21   30 o   65.280   6.2115   29.215   5.4311  ?    27.126   7.5427   31.463   7.8267   62.832   8.9500   67.728   8.6156 -4.896339 12.42302     ? 
1 1 1   11   21   31 o  132.661   5.3740  120.634   9.4750  ?   119.802   14.368  121.275   12.604  132.063   8.1113  133.258   7.0516 -1.195297 10.74793     ? 
1 1 1   11   21   32 o   95.526   7.0117   63.010   8.1301  ?    65.666   15.233   61.953   9.6137   96.098   11.818   94.953   7.5485 1.145096 14.02332     ? 
1 1 1   11   21   33 o   50.368   9.3384   18.623   6.3047  ?    21.413   9.9114   16.727   8.1710   53.308   13.766   47.429   12.622 5.878967 18.67673     ? 
1 1 1   11   21   34 f  107.386   7.2721   81.452   10.149  ?    81.006   12.866   82.189   16.514  107.698   8.9063  107.073   11.498 0.6252289 14.54427     ? 
1 1 1   11   21   35 o   78.369   6.5915   42.515   6.8217  ?    47.849   10.843   39.021   8.7759   82.142   9.8418   74.597   8.7709 7.545143 13.18297     ? 
1 1 1   11   21   36 f   64.844   7.1175   29.158   6.1041  ?    34.181   9.6694   25.830   7.8707   69.253   10.410   60.434   9.7096 8.818462 14.23509     ? 
1 1 1   11   21   37 o  113.341   5.9377   91.604   8.7719  ?    81.978   13.666   98.348   11.439  107.519   9.4764  119.163   7.1571 -11.64452 11.87545     ? 
1 1 1   11   21   38 o   71.571   6.2378   36.323   5.9801  ?    36.176   8.6686   36.456   8.2604   71.326   9.0610   71.815   8.5756 -0.4881210 12.47570     ? 
1 1 1   11   21   39 o   46.884   8.0876   16.303   5.2694  ?    24.831   7.8707   9.3750   7.0939   57.776   10.545   35.992   12.265 21.78391 16.17512     ? 
1 1 1   11   21   40 o   84.115   6.0016   50.639   6.7281  ?    57.839   9.6473   43.819   9.3880   90.253   7.9693   77.977   8.9759 12.27560 12.00319     ? 
1 1 1   11   21   41 o   53.782   8.0772   22.457   5.6391  ?    26.423   8.4063   19.213   7.6037   58.347   11.148   49.218   11.691 9.129135 16.15446     ? 
1 1 1   11   21   42 o   49.918   8.4893   20.259   5.6310  ?    22.790   8.0924   17.882   7.8405   53.271   11.650   46.565   12.351 6.706600 16.97853     ? 
1 1 1   11   21   43 o   24.595   7.6283   0.5641   4.7625  ?   -1.1553   7.7775   1.5956   6.0241   24.720   11.135   24.470   10.429 0.2504539 15.25656     ? 
1 1 1   11   21   44 o   26.830   8.1069   2.7213   5.0703  ?    4.7969   8.0487   1.3558   6.5285   29.200   12.231   24.461   10.644 4.739626 16.21371     ? 
1 1 1   11   22    0 o  555.306   17.248  2100.76  128.191  ?    0.0000   0.0000  2100.76  128.191  555.306   17.248  555.306   17.248 -0.000000 0.000000     ? 
1 1 1   11   22    1 o  670.171   8.2569  3054.49   69.762  ?   3028.77  121.141  3067.25   85.332  666.687   13.547  673.654   9.4438 -6.967285 16.51384     ? 
1 1 1   11   22    2 o  295.484   5.6687  588.926   22.465  ?   580.641   31.811  597.167   31.728  293.397   8.0835  297.572   7.9494 -4.174133 11.33735     ? 
1 1 1   11   22    3 o  135.438   5.6638  123.917   10.172  ?   149.139   14.689  100.671   14.101  148.763   7.3615  122.113   8.6094 26.64942 11.32753     ? 
1 1 1   11   22    4 o  209.107   6.6004  295.719   18.503  ?   286.233   26.257  305.077   26.078  205.742   9.5146  212.472   9.1506 -6.730148 13.20078     ? 
1 1 1   11   22    5 o  267.148   6.2389  483.147   21.973  ?   487.945   28.638  476.280   34.262  268.947   7.9389  265.349   9.6265 3.598175 12.47776     ? 
1 1 1   11   22    6 o  120.427   6.1580   97.500   9.8564  ?    94.693   13.006  101.289   15.108  118.450   8.1859  122.405   9.2018 -3.954353 12.31596     ? 
1 1 1   11   22    7 o  173.153   6.7129  203.095   15.557  ?   197.880   22.580  207.807   21.465  170.978   9.8458  175.328   9.1274 -4.350159 13.42570     ? 
1 1 1   11   22    8 o  236.475   6.6781  378.223   21.179  ?   386.004   30.179  370.673   29.730  238.876   9.4191  234.073   9.4693 4.802658 13.35615     ? 
1 1 1   11   22    9 o  215.962   7.8568  318.474   19.762  ?   320.372   22.902  312.941   39.101  217.894   7.8362  214.031   13.620 3.863327 15.71359     ? 
1 1 1   11   22   10 o  228.321   6.0858  350.169   18.384  ?   339.828   23.940  365.032   28.701  224.365   7.9551  232.277   9.2123 -7.911926 12.17169     ? 
1 1 1   11   22   11 o  127.964   6.3461  110.060   10.707  ?   114.715   16.911  106.946   13.833  130.113   9.6901  125.814   8.1973 4.299202 12.69226     ? 
1 1 1   11   22   12 o  151.244   6.2812  156.997   12.376  ?   144.958   19.587  164.999   15.968  146.166   9.9907  156.323   7.6156 -10.15654 12.56234     ? 
1 1 1   11   22   13 o  150.107   4.6841  151.896   9.4283  ?   156.969   13.421  146.953   13.248  152.589   6.5576  147.625   6.6904 4.964310 9.368221     ? 
1 1 1   11   22   14 o   66.665   5.7775   30.431   5.0987  ?    26.725   7.5274   33.573   6.9308   62.813   8.9344   70.517   7.3276 -7.703964 11.55497     ? 
1 1 1   11   22   15 o  242.834   4.7461  397.777   15.458  ?   403.546   21.943  392.095   21.779  244.587   6.6886  241.082   6.7351 3.504959 9.492103     ? 
1 1 1   11   22   16 o  103.219   6.2275   73.110   8.0324  ?    74.741   9.7925   69.755   14.043  105.212   6.9391  101.226   10.343 3.986053 12.45499     ? 
1 1 1   11   22   17 o  242.811   5.9079  398.492   18.089  ?   396.411   22.076  402.743   31.555  242.279   6.7933  243.343   9.6676 -1.064102 11.81576     ? 
1 1 1   11   22   18 o  196.912   6.0857  273.627   14.842  ?   293.898   18.239  233.902   25.534  208.631   6.5179  185.194   10.279 23.43724 12.17150     ? 
1 1 1   11   22   19 o  240.936   6.1048  395.432   19.437  ?   401.343   25.513  387.254   30.008  243.362   7.8160  238.509   9.3801 4.852402 12.20968     ? 
1 1 1   11   22   20 o  131.239   5.3609  117.661   9.2623  ?   111.742   14.349  121.890   12.127  128.239   8.3420  134.239   6.7355 -6.000336 10.72171     ? 
1 1 1   11   22   21 o  185.392   5.1311  232.704   12.628  ?   230.948   16.676  235.064   19.334  184.712   6.7310  186.072   7.7465 -1.360504 10.26226     ? 
1 1 1   11   22   22 o  124.779   6.0573  107.750   9.5348  ?   111.283   11.765  100.988   16.277  128.163   6.8437  121.396   9.9963 6.766113 12.11458     ? 
1 1 1   11   22   23 o   87.430   11.934   58.361   13.308  ?    70.590   17.580   41.949   20.366  100.574   13.032   74.286   19.997 26.28852 23.86864     ? 
1 1 1   11   22   24 o  126.771   5.1583  108.986   8.7321  ?   106.524   11.751  112.021   13.049  125.245   6.9949  128.296   7.5831 -3.051018 10.31658     ? 
1 1 1   11   22   25 o  114.330   4.9916   88.806   7.6538  ?    90.781   10.883   86.873   10.766  115.596   7.0192  113.064   7.0991 2.531998 9.983272     ? 
1 1 1   11   22   26 o   99.852   5.1693   67.927   6.9225  ?    67.792   9.8565   68.057   9.7246   99.742   7.3675   99.961   7.2530 -0.2191238 10.33859     ? 
1 1 1   11   22   27 o   27.318   7.1182   2.7616   3.7214  ?    7.7942   5.6110  -1.1907   4.9724   33.800   10.888   20.837   9.1722 12.96269 14.23634     ? 
1 1 1   11   22   28 o   22.791   6.7282  -0.1843   3.7736  ?   -7.8016   6.5419   3.6142   4.6196   19.468   9.2463   26.115   9.7767 -6.646521 13.45649     ? 
1 1 1   11   22   29 o   84.600   6.3438   49.603   7.1155  ?    47.523   10.776   51.210   9.4747   82.823   9.7004   86.377   8.1779 -3.553398 12.68767     ? 
1 1 1   11   22   30 o   98.307   5.6057   66.795   7.3550  ?    71.159   10.153   61.976   10.669  101.852   7.4321   94.762   8.3939 7.089920 11.21134     ? 
1 1 1   11   22   31 o   35.147   8.6875   7.5614   4.7614  ?    10.399   8.5179   6.2718   5.7423   38.993   13.436   31.302   11.017 7.691803 17.37500     ? 
1 1 1   11   22   32 o   84.566   6.8392   50.041   7.3181  ?    50.291   12.615   49.914   8.9842   84.115   11.181   85.017   7.8786 -0.9017639 13.67836     ? 
1 1 1   11   22   33 o   48.422   8.4725   19.148   5.7826  ?    24.194   7.0919   9.1380   9.9888   58.728   9.0031   38.117   14.355 20.61086 16.94503     ? 
1 1 1   11   22   34 o   73.522   6.8387   37.749   6.6316  ?    35.495   8.5330   41.185   10.538   71.069   8.9515   75.975   10.341 -4.905472 13.67742     ? 
1 1 1   11   22   35 o   93.482   6.1289   60.636   7.6107  ?    64.968   11.747   57.503   9.9910   96.129   9.1108   90.835   8.2003 5.293152 12.25773     ? 
1 1 1   11   22   36 o   72.655   6.7279   36.714   6.4768  ?    44.759   10.106   31.106   8.4374   79.250   9.5071   66.060   9.5223 13.18908 13.45582     ? 
1 1 1   11   22   37 o   40.485   8.0095   12.375   4.8977  ?    5.9727   7.0846   18.235   6.7783   31.618   12.046   49.351   10.559 -17.73307 16.01893     ? 
1 1 1   11   22   38 o   30.636   7.7830   4.3670   4.6984  ?   -2.6657   6.6499   11.377   6.6391   22.527   10.208   38.744   11.752 -16.21729 15.56595     ? 
1 1 1   11   22   39 o   37.865   7.3734   9.6892   4.6868  ?    20.043   6.8105   0.3751   6.4596   51.333   10.250   24.397   10.602 26.93668 14.74678     ? 
1 1 1   11   22   40 o   37.962   8.2881   11.145   5.0891  ?    4.8248   7.4359   16.714   6.9800   29.932   12.055   45.993   11.377 -16.06065 16.57612     ? 
1 1 1   11   22   41 o   28.531   8.0416   4.5776   4.6505  ?    6.2892   6.7774   3.0546   6.3930   30.558   11.749   26.505   10.984 4.053524 16.08322     ? 
1 1 1   11   22   42 o   28.139   7.9770   4.3448   4.6126  ?    6.1633   6.6865   2.6938   6.3713   30.250   11.659   26.029   10.890 4.220905 15.95399     ? 
1 1 1   11   22   43 o   48.255   8.4858   21.888   6.3074  ?    9.4133   9.9229   30.346   8.1705   34.203   13.873   62.306   9.7767 -28.10345 16.97163     ? 
1 1 1   11   23    0 o  434.144   9.3576  1265.00   50.854  ?   1319.66   90.251  1239.57   61.557  440.073   15.332  428.214   10.733 0.000000 0.000000     ? 
1 1 1   11   23    1 o  287.608   8.1403  569.709   26.622  ?   548.879   54.257  576.314   30.553  283.016   14.293  292.199   7.7955 -9.183777 16.28066     ? 
1 1 1   11   23    2 o  207.829   6.6202  292.523   18.445  ?   282.140   26.115  302.858   26.055  204.111   9.5390  211.548   9.1823 -7.436737 13.24040     ? 
1 1 1   11   23    3 o   70.689   8.3129   35.009   7.4052  ?    49.928   10.829   21.906   10.149   85.869   9.4021   55.508   13.712 30.36160 16.62574     ? 
1 1 1   11   23    4 o  414.940   6.9175  1167.21   37.843  ?   1168.22   49.217  1165.74   59.190  415.565   8.8297  414.314   10.651 1.251099 13.83505     ? 
1 1 1   11   23    5 f  332.339   6.4702  747.623   28.366  ?   746.833   36.917  748.763   44.321  332.409   8.2799  332.268   9.9447 0.1408386 12.94042     ? 
1 1 1   11   23    6 o  159.365   6.0845  168.545   12.876  ?   148.431   16.836  196.890   19.986  148.148   8.4725  170.581   8.7351 -22.43361 12.16903     ? 
1 1 1   11   23    7 o  160.782   7.0319  178.574   14.870  ?   143.926   21.573  209.940   20.526  145.431   11.059  176.134   8.6882 -30.70247 14.06385     ? 
1 1 1   11   23    8 f   88.435   7.4990   51.551   8.4150  ?    48.429   10.213   58.151   14.850   84.560   9.0045   92.309   11.994 -7.748901 14.99802     ? 
1 1 1   11   23    9 o  209.631   6.7970  296.407   19.112  ?   296.407   19.112   0.0000   0.0000  209.631   6.7970  ?   ?       ?      ?     ? 
1 1 1   11   23   10 o  254.621   7.6728  438.254   23.064  ?   434.904   26.833  447.731   45.128  253.654   7.8868  255.587   13.164 -1.932999 15.34564     ? 
1 1 1   11   23   11 o  165.803   7.7400  192.570   15.198  ?   199.154   17.913  175.653   28.713  171.642   7.7809  159.964   13.383 11.67844 15.48009     ? 
1 1 1   11   23   12 o  205.398   6.2444  289.211   16.784  ?   302.221   21.781  270.192   26.335  211.417   7.6809  199.379   9.8476 12.03839 12.48885     ? 
1 1 1   11   23   13 o  215.886   5.1243  313.530   14.669  ?   305.694   19.234  324.425   22.679  212.788   6.7390  218.983   7.7213 -6.194946 10.24855     ? 
1 1 1   11   23   14 o   63.723   5.6706   27.314   4.7927  ?    33.528   7.0850   22.072   6.5074   70.399   7.5033   57.048   8.5044 13.35077 11.34128     ? 
1 1 1   11   23   15 o  254.917   5.1259  439.474   17.394  ?   439.120   23.218  439.926   26.261  254.933   6.7900  254.902   7.6809 0.3065491E-01 10.25184     ? 
1 1 1   11   23   16 f   36.319   7.2340   9.2786   3.6884  ?    8.2103   5.3654   10.236   5.0788   34.592   10.580   38.046   9.8686 -3.454670 14.46797     ? 
1 1 1   11   23   17 o   73.050   5.4783   36.204   5.3630  ?    38.097   7.6086   34.334   7.5606   74.968   7.5666   71.132   7.9244 3.835724 10.95669     ? 
1 1 1   11   23   18 o  183.109   4.7143  226.866   11.578  ?   228.970   16.465  224.808   16.284  183.947   6.6734  182.271   6.6606 1.676254 9.428586     ? 
1 1 1   11   23   19 o  214.977   5.1294  313.516   14.609  ?   312.784   22.467  314.052   19.228  214.571   7.8065  215.383   6.6558 -0.8117981 10.25871     ? 
1 1 1   11   23   20 o  122.537   5.3204  101.318   8.6307  ?   106.120   13.456   97.961   11.250  124.878   8.0333  120.195   6.9780 4.683228 10.64079     ? 
1 1 1   11   23   21 o   86.960   5.9189   52.252   6.7715  ?    55.640   8.9403   47.693   10.371   90.476   7.3671   83.443   9.2660 7.032806 11.83775     ? 
1 1 1   11   23   22 f  132.009   5.8162  118.914   10.284  ?   127.253   14.673  110.861   14.419  136.618   8.0071  127.401   8.4380 9.216988 11.63242     ? 
1 1 1   11   23   23 o  181.554   5.2047  223.508   12.525  ?   229.230   19.350  219.381   16.432  183.362   7.8679  179.747   6.8156 3.615326 10.40941     ? 
1 1 1   11   23   24 o   85.222   5.4512   49.579   6.2308  ?    48.912   8.7662   50.261   8.8580   84.640   7.7217   85.804   7.6967 -1.163841 10.90242     ? 
1 1 1   11   23   25 o   67.911   5.8956   31.483   5.3607  ?    29.541   7.3289   33.718   7.8614   65.669   8.3206   70.152   8.3547 -4.483322 11.79127     ? 
1 1 1   11   23   26 o   43.213   6.9570   13.444   4.0937  ?    8.8287   5.9346   17.633   5.6542   35.672   11.163   50.753   8.3057 -15.08121 13.91406     ? 
1 1 1   11   23   27 o  114.878   5.2265   89.827   8.0354  ?    84.990   10.929   95.518   11.855  111.550   7.3043  118.206   7.4774 -6.656151 10.45297     ? 
1 1 1   11   23   28 o  109.939   5.7041   83.114   8.4032  ?    88.357   12.069   78.180   11.708  113.346   7.9383  106.532   8.1934 6.814011 11.40821     ? 
1 1 1   11   23   29 o   47.678   7.5198   16.597   4.6863  ?    15.890   6.7341   17.261   6.5257   46.584   10.960   48.771   10.299 -2.186523 15.03967     ? 
1 1 1   11   23   30 o  153.293   5.2034  160.665   10.629  ?   168.885   16.127  154.353   14.132  156.575   7.6791  150.012   7.0237 6.563049 10.40676     ? 
1 1 1   11   23   31 o  104.931   6.0276   76.927   8.4386  ?    74.865   12.484   78.662   11.451  103.405   9.0010  106.458   8.0192 -3.053284 12.05514     ? 
1 1 1   11   23   32 o   42.010   8.8710   13.142   5.3309  ?    13.918   8.2285   12.582   6.9981   42.981   13.093   41.039   11.973 1.941883 17.74192     ? 
1 1 1   11   23   33 o   77.803   6.5687   43.138   6.7321  ?    46.229   8.9526   39.115   10.213   81.461   8.1936   74.145   10.269 7.315575 13.13741     ? 
1 1 1   11   23   34 o   39.091   7.8281   11.255   4.9870  ?    18.409   6.6429   2.0165   7.5490   49.975   10.254   28.206   11.831 21.76913 15.65626     ? 
1 1 1   11   23   35 o   94.244   6.0047   61.574   7.5072  ?    70.594   11.726   55.309   9.7724   99.836   8.7569   88.651   8.2185 11.18563 12.00949     ? 
1 1 1   11   23   36 o   92.476   6.2758   60.887   7.7501  ?    54.700   10.966   67.062   10.955   87.490   9.3444   97.461   8.3801 -9.971115 12.55169     ? 
1 1 1   11   23   37 o   25.621   7.5807   1.5157   4.3967  ?    3.7228   6.5123  -0.3329   5.9601   28.137   11.299   23.105   10.109 5.032032 15.16147     ? 
1 1 1   11   23   38 o   55.740   7.6366   23.981   5.4998  ?    23.803   7.9183   24.147   7.6446   55.370   11.049   56.111   10.545 -0.7402954 15.27319     ? 
1 1 1   11   23   39 o   37.012   8.5966   10.846   4.9920  ?    8.9373   7.4115   12.432   6.7537   34.583   12.478   39.441   11.828 -4.857574 17.19326     ? 
1 1 1   11   23   40 o   46.606   8.5754   18.042   5.4450  ?    20.196   7.6382   15.817   7.7640   49.836   11.638   43.377   12.598 6.459621 17.15084     ? 
1 1 1   11   23   41 o   32.033   8.3108   7.2874   4.9279  ?    3.1645   7.0686   11.186   6.8736   27.218   11.434   36.848   12.064 -9.630268 16.62163     ? 
1 1 1   11   23   42 o   28.587   8.3309   2.7965   5.1100  ?    11.196   8.7858  -1.4977   6.2818   35.590   13.449   21.584   9.8349 14.00611 16.66177     ? 
1 1 1   11   24    0 o  371.209   10.089  932.245   50.150  ?   932.245   50.150   0.0000   0.0000  371.209   10.089  371.209   10.089 -0.000000 0.000000     ? 
1 1 1   11   24    1 o  492.286   8.1406  1651.94   53.719  ?   1688.44   77.629  1618.41   74.414  497.409   11.636  487.162   11.388 10.24722 16.28125     ? 
1 1 1   11   24    2 o  233.361   6.7512  366.664   21.048  ?   409.500   31.389  331.663   28.373  245.654   9.5263  221.067   9.5689 24.58760 13.50237     ? 
1 1 1   11   24    3 o  331.651   8.0564  745.160   31.545  ?   739.509   36.706  761.122   61.692  330.578   8.2783  332.723   13.824 -2.145599 16.11272     ? 
1 1 1   11   24    4 o  130.960   7.4469  116.701   11.948  ?   116.670   14.257  116.773   21.900  131.322   8.0940  130.597   12.502 0.7255554 14.89374     ? 
1 1 1   11   24    5 o  211.666   5.7857  304.860   15.611  ?   308.628   19.352  297.840   26.414  213.856   6.7466  209.475   9.4011 4.380997 11.57141     ? 
1 1 1   11   24    6 o  286.154   6.2837  552.132   23.802  ?   536.587   31.048  574.291   37.069  281.523   8.2223  290.785   9.5043 -9.262207 12.56734     ? 
1 1 1   11   24    7 o  183.312   6.1602  228.391   14.978  ?   231.704   19.849  224.009   22.827  185.017   7.9985  181.607   9.3711 3.409653 12.32047     ? 
1 1 1   11   24    8 o   70.300   9.1763   31.328   7.0320  ?    28.917   7.8691   40.884   15.668   65.271   8.9884   75.329   16.001 -10.05833 18.35263     ? 
1 1 1   11   24    9 o  121.710   6.3735  102.903   10.129  ?   114.138   13.388   87.866   15.489  129.864   7.6861  113.557   10.169 16.30753 12.74691     ? 
1 1 1   11   24   10 o   95.729   6.6423   63.330   8.3425  ?    68.349   11.006   56.554   12.790  100.420   8.1713   91.038   10.474 9.382240 13.28456     ? 
1 1 1   11   24   11 f  158.244   5.8637  172.206   11.826  ?   177.907   14.744  161.921   19.803  162.262   6.7743  154.225   9.5730 8.036530 11.72742     ? 
1 1 1   11   24   12 o  108.110   5.8812   79.317   8.5275  ?    80.607   12.084   78.038   12.036  108.993   8.2659  107.226   8.3683 1.766624 11.76242     ? 
1 1 1   11   24   13 f   56.075   8.3437   22.451   6.0626  ?    23.236   8.2743   21.542   8.9085   57.281   11.171   54.870   12.397 2.411060 16.68731     ? 
1 1 1   11   24   14 o  247.977   6.1410  419.523   19.968  ?   423.512   25.747  413.503   31.631  249.853   7.6827  246.100   9.5824 3.752213 12.28195     ? 
1 1 1   11   24   15 o   58.807   6.6004   23.265   5.1246  ?    25.526   8.1297   21.774   6.6013   61.076   9.9239   56.538   8.7049 4.537651 13.20076     ? 
1 1 1   11   24   16 o  197.286   5.4628  265.496   14.393  ?   245.180   20.765  284.278   19.967  189.849   8.1547  204.723   7.2713 -14.87413 10.92568     ? 
1 1 1   11   24   17 o  140.215   5.0700  133.830   9.4756  ?   137.757   12.822  129.105   14.065  142.591   6.7041  137.840   7.6075 4.751572 10.13997     ? 
1 1 1   11   24   18 o  193.326   4.7817  253.504   12.397  ?   252.001   17.664  254.963   17.403  192.739   6.8328  193.913   6.6912 -1.174423 9.563416     ? 
1 1 1   11   24   19 o   85.737   5.8488   51.270   6.5538  ?    43.895   9.9979   56.827   8.6785   80.011   9.3161   91.463   7.0742 -11.45141 11.69762     ? 
1 1 1   11   24   20 o  111.544   5.4195   83.031   8.0008  ?    95.235   12.629   74.850   10.340  118.184   7.9671  104.903   7.3490 13.28107 10.83891     ? 
1 1 1   11   24   21 o   72.999   5.9657   37.119   5.7030  ?    40.379   7.5232   32.715   8.7442   77.019   7.2825   68.979   9.4511 8.040512 11.93136     ? 
1 1 1   11   24   22 o   68.008   6.4682   31.272   5.7984  ?    29.009   7.4334   34.789   9.2666   65.035   8.5215   70.981   9.7332 -5.945694 12.93642     ? 
1 1 1   11   24   23 o  191.776   4.7938  250.061   12.329  ?   244.367   17.373  255.840   17.500  189.556   6.8329  193.997   6.7255 -4.440765 9.587533     ? 
1 1 1   11   24   24 o   81.365   5.4307   45.231   5.9088  ?    40.872   8.2880   49.736   8.4263   77.315   7.9920   85.414   7.3550 -8.098198 10.86134     ? 
1 1 1   11   24   25 o  193.165   5.1364  255.092   13.213  ?   256.385   17.695  253.463   19.865  193.937   6.8025  192.393   7.6978 1.543777 10.27281     ? 
1 1 1   11   24   26 o  104.389   5.5028   75.545   7.6277  ?    81.557   10.377   68.479   11.250  109.161   7.0876   99.616   8.4195 9.545143 11.00555     ? 
1 1 1   11   24   27 o   35.241   7.0341   8.6784   4.0030  ?    1.5152   5.9639   14.552   5.4003   25.501   10.591   44.981   9.2595 -19.48011 14.06826     ? 
1 1 1   11   24   28 o   65.779   6.4855   30.543   5.6358  ?    26.397   8.3015   34.088   7.6758   61.324   10.093   70.234   8.1480 -8.910099 12.97106     ? 
1 1 1   11   24   29 o   25.944   7.2672   2.7492   3.7362  ?    4.1305   5.7235   1.7235   4.9321   28.121   10.800   23.766   9.7264 4.355837 14.53440     ? 
1 1 1   11   24   30 o   27.478   7.7527   3.2470   4.3060  ?    2.7016   5.9544   3.8448   6.2344   26.596   10.761   28.359   11.163 -1.763292 15.50533     ? 
1 1 1   11   24   31 o   61.155   7.4772   27.080   5.9939  ?    26.476   8.6576   27.637   8.3067   59.889   11.189   62.420   9.9215 -2.531006 14.95432     ? 
1 1 1   11   24   32 o   37.844   8.8987   10.328   5.1113  ?    8.9786   9.1664   10.937   6.1575   37.228   13.804   38.460   11.234 -1.231976 17.79748     ? 
1 1 1   11   24   33 o   42.636   8.3663   13.674   5.4628  ?    5.7348   7.8457   21.144   7.6106   32.186   12.567   53.085   11.048 -20.89880 16.73258     ? 
1 1 1   11   24   34 o   42.452   9.3259   13.295   6.0749  ?    8.3306   8.2135   19.291   9.0264   35.349   13.075   49.555   13.301 -14.20617 18.65170     ? 
1 1 1   11   24   35 o   50.281   7.9464   19.256   5.4058  ?    24.952   7.5835   13.371   7.7079   58.928   9.5945   41.635   12.670 17.29319 15.89272     ? 
1 1 1   11   24   36 o   48.436   8.3594   18.479   5.3941  ?    20.490   7.7517   16.590   7.5109   51.176   11.565   45.695   12.073 5.480732 16.71877     ? 
1 1 1   11   24   37 o   67.654   6.8102   33.751   6.1796  ?    33.856   8.7830   33.648   8.6962   67.735   9.6673   67.573   9.5946 0.1621552 13.62032     ? 
1 1 1   11   24   38 o   33.782   7.7201   7.6547   4.8002  ?   -1.0248   6.9911   15.397   6.6027   23.739   10.636   43.825   11.193 -20.08616 15.44011     ? 
1 1 1   11   24   39 o   74.319   6.4487   41.181   6.3647  ?    47.589   9.0522   34.916   8.9507   80.631   8.3700   68.008   9.8124 12.62361 12.89731     ? 
1 1 1   11   24   40 o   28.708   8.2295   4.9598   4.9368  ?    6.1874   7.2179   3.8807   6.7673   30.128   11.963   27.288   11.304 2.840778 16.45893     ? 
1 1 1   11   25    0 o  263.736   6.8055  472.954   23.921  ?   455.714   34.882  488.259   32.866  259.026   10.075  268.445   9.1520 0.000000 0.000000     ? 
1 1 1   11   25    1 f  143.023   5.0954  138.530   9.6383  ?   137.259   14.889  139.446   12.646  142.355   7.7976  143.692   6.5612 -1.336487 10.19080     ? 
1 1 1   11   25    2 o  297.179   6.1207  600.856   22.740  ?   595.985   40.125  603.161   27.601  295.626   10.119  298.731   6.8883 -3.105194 12.24131     ? 
1 1 1   11   25    3 o  117.390   5.6866   93.321   8.9461  ?    98.922   12.852   88.056   12.460  120.821   7.9308  113.959   8.1517 6.862000 11.37315     ? 
1 1 1   11   25    4 o  146.729   6.6545  151.447   12.359  ?   130.172   20.408  163.768   15.531  137.914   11.032  155.543   7.4442 -17.62950 13.30901     ? 
1 1 1   11   25    5 o  261.764   9.5323  466.693   33.468  ?    0.0000   0.0000  466.693   33.468  ?   ?   261.764   9.5323      ?      ?     ? 
1 1 1   11   25    6 o   89.371   8.8361   49.604   9.8487  ?    70.775   18.592   41.345   11.612  101.070   13.714   77.673   11.146 23.39713 17.67225     ? 
1 1 1   11   25    7 f  234.397   8.3265  374.716   24.460  ?   386.410   43.319  369.241   29.637  236.052   13.682  232.743   9.4935 3.308258 16.65297     ? 
1 1 1   11   25    8 o  103.066   10.501   74.244   14.510  ?    73.272   20.741   75.176   20.308  102.332   15.111  103.800   14.586 -1.467865 21.00219     ? 
1 1 1   11   25    9 o   70.519   9.4702   29.556   8.1612  ?    52.211   15.784   21.289   9.5347   86.672   13.577   54.367   13.206 32.30577 18.94049     ? 
1 1 1   11   25   10 o   61.890   10.269   28.738   7.9408  ?    22.767   14.946   31.086   9.3733   56.433   17.724   67.346   10.377 -10.91309 20.53827     ? 
1 1 1   11   25   11 o  191.387   6.0696  249.646   15.341  ?   250.539   20.045  248.383   23.834  192.061   7.7811  190.712   9.3174 1.348419 12.13918     ? 
1 1 1   11   25   12 o  107.658   5.9005   78.856   8.5177  ?    81.023   12.232   76.816   11.868  109.090   8.3599  106.226   8.3292 2.863640 11.80104     ? 
1 1 1   11   25   13 o  129.188   5.7201  113.589   9.9098  ?   113.607   14.154  113.571   13.880  129.180   8.1686  129.197   8.0094 -0.1702881E-01 11.44015     ? 
1 1 1   11   25   14 o  189.271   4.8688  242.012   11.918  ?   239.320   14.953  246.700   19.736  188.111   5.9264  190.431   7.7266 -2.320007 9.737668     ? 
1 1 1   11   25   15 f   36.305   6.8270   9.4122   3.3977  ?    8.1867   4.9605   10.495   4.6633   34.208   10.109   38.402   9.1783 -4.194397 13.65396     ? 
1 1 1   11   25   16 o   83.245   5.4932   47.399   6.1059  ?    50.328   8.4317   44.169   8.8539   86.035   7.3066   80.455   8.2046 5.579422 10.98644     ? 
1 1 1   11   25   17 o  110.694   5.4152   85.197   7.8179  ?    74.509   12.101   92.854   10.243  104.379   8.6431  117.010   6.5263 -12.63115 10.83033     ? 
1 1 1   11   25   18 o   33.820   7.1803   8.1509   3.5736  ?    5.6947   5.7246   9.7194   4.5744   30.724   10.980   36.916   9.2557 -6.192112 14.36056     ? 
1 1 1   11   25   19 o  155.519   4.8228  164.663   10.052  ?   158.530   14.290  170.671   14.144  152.597   6.9816  158.441   6.6554 -5.843567 9.645569     ? 
1 1 1   11   25   20 o  121.354   5.8563  100.768   9.5184  ?   108.510   13.657   93.455   13.273  125.942   8.0848  116.766   8.4748 9.176117 11.71270     ? 
1 1 1   11   25   21 o  196.785   5.1338  264.890   13.442  ?   273.702   18.093  254.035   20.082  200.670   6.7220  192.899   7.7614 7.771133 10.26766     ? 
1 1 1   11   25   22 o  151.112   5.9208  155.839   11.385  ?   154.075   14.013  159.266   19.530  150.389   6.9469  151.835   9.5898 -1.446564 11.84164     ? 
1 1 1   11   25   23 o  186.269   5.1296  238.112   12.715  ?   244.505   17.089  230.186   19.030  189.332   6.7292  183.207   7.7439 6.125229 10.25921     ? 
1 1 1   11   25   24 o  126.327   5.1946  108.587   8.7647  ?    99.231   11.766  120.251   13.137  120.285   7.2928  132.370   7.3994 -12.08469 10.38917     ? 
1 1 1   11   25   25 f  119.806   5.3711   99.224   8.5679  ?   103.952   11.624   93.600   12.678  123.158   7.0368  116.454   8.1165 6.704605 10.74217     ? 
1 1 1   11   25   26 o   96.178   5.5314   63.516   7.1088  ?    60.640   9.5687   67.058   10.620   93.833   7.6028   98.523   8.0365 -4.689667 11.06289     ? 
1 1 1   11   25   27 o  129.116   5.5996  115.571   9.6966  ?   117.405   13.815  113.790   13.613  130.127   7.9153  128.104   7.9227 2.022995 11.19914     ? 
1 1 1   11   25   28 o  103.176   5.3539   73.807   7.4069  ?    74.197   10.620   73.438   10.335  103.403   7.6573  102.950   7.4847 0.4530487 10.70774     ? 
1 1 1   11   25   29 o   58.581   7.2073   24.588   5.4903  ?    20.145   7.4737   29.798   8.0919   52.130   11.033   65.032   9.2769 -12.90202 14.41468     ? 
1 1 1   11   25   30 o   36.205   8.2746   9.4212   4.7869  ?    5.3732   7.3016   12.472   6.3393   31.482   12.170   40.929   11.215 -9.446630 16.54924     ? 
1 1 1   11   25   31 o   42.106   8.1487   13.151   4.8422  ?    17.632   7.1394   9.3342   6.5895   48.347   11.225   35.865   11.815 12.48239 16.29733     ? 
1 1 1   11   25   32 o  ?   ?  -11.6374   2.0207  ?  -30.2367   5.9496  -9.2123   2.1484  ?   ?   ?   ?       ?      ?     ? 
1 1 1   11   25   33 o   43.826   6.8883   14.594   4.6348  ?    2.5486   6.7072   25.603   6.4121   27.282   11.273   60.371   7.9186 -33.08862 13.77657     ? 
1 1 1   11   25   34 o   55.308   8.7527   22.953   6.1866  ?    19.167   7.7734   29.495   10.218   49.542   11.856   61.074   12.879 -11.53210 17.50532     ? 
1 1 1   11   25   35 f   39.004   8.6302   12.123   5.0501  ?    10.619   7.2962   13.505   6.9971   36.902   12.440   41.107   11.966 -4.205894 17.26047     ? 
1 1 1   11   25   36 o  123.122   5.4283  108.615   8.9354  ?    98.824   12.604  118.507   12.669  117.184   8.0192  129.061   7.3185 -11.87687 10.85667     ? 
1 1 1   11   25   37 o   89.012   6.0305   58.371   7.1712  ?    63.160   10.070   53.443   10.215   93.142   8.0604   84.882   8.9721 8.259659 12.06103     ? 
1 1 1   11   25   38 o   65.099   7.0496   32.311   6.1493  ?    34.002   8.7423   30.655   8.6514   66.969   9.7325   63.229   10.201 3.740623 14.09910     ? 
1 1 1   11   25   39 o   37.840   8.4746   11.913   5.2214  ?    18.694   7.6172   5.9024   7.1712   46.268   12.127   29.413   11.841 16.85432 16.94920     ? 
1 1 1   11   26    0 o   72.820   14.690   40.243   12.713  ?    0.0000   0.0000   40.243   12.713   72.820   14.690   72.820   14.690 -0.000000 0.000000     ? 
1 1 1   11   26    1 o  120.159   6.2042   98.691   9.0328  ?    99.090   10.708   97.707   16.818  120.999   6.5980  119.319   10.509 1.679428 12.40835     ? 
1 1 1   11   26    2 o   94.515   11.173   64.178   13.752  ?    56.556   19.548   71.645   19.350   87.827   17.210  101.202   14.255 -13.37492 22.34677     ? 
1 1 1   11   26    3 o  111.147   7.4737   84.788   11.137  ?    85.970   16.027   83.683   15.487  111.869   10.681  110.426   10.456 1.443451 14.94736     ? 
1 1 1   11   26    4 o  147.881   5.5605  148.646   11.023  ?   147.453   15.813  149.773   15.375  147.268   8.0053  148.493   7.7195 -1.225037 11.12093     ? 
1 1 1   11   26    5 f  125.608   5.7601  107.502   9.6878  ?   103.681   13.950  111.061   13.464  123.385   8.4290  127.830   7.8529 -4.444641 11.52025     ? 
1 1 1   11   26    6 o   92.020   6.8982   58.673   8.4042  ?    66.731   11.617   49.825   12.173   98.913   8.7560   85.127   10.662 13.78653 13.79632     ? 
1 1 1   11   26    7 o   76.488   9.7522   41.191   8.8586  ?    40.604   10.499   42.642   16.503   76.908   10.178   76.068   16.638 0.8399582 19.50434     ? 
1 1 1   11   26    8 o  117.333   11.329  128.748   11.805  ?   149.262   13.394   57.336   24.989  148.399   6.7288   86.267   21.635 62.13162 22.65723     ? 
1 1 1   11   26    9 o  109.311   14.396   99.039   16.100  ?   105.821   18.092   73.218   35.301  123.832   10.892   94.791   26.652 29.04115 28.79220     ? 
1 1 1   11   26   10 o  182.220   5.8267  228.242   13.569  ?   232.502   16.906  220.531   22.748  185.114   6.8089  179.325   9.4574 5.789398 11.65347     ? 
1 1 1   11   26   11 o  146.749   5.8787  147.483   11.068  ?   148.710   13.816  145.285   18.494  147.988   6.9602  145.510   9.4759 2.478241 11.75744     ? 
1 1 1   11   26   12 o   62.527   7.5943   27.800   6.0455  ?    29.285   7.8371   25.618   9.5002   65.407   8.9333   59.647   12.284 5.759796 15.18856     ? 
1 1 1   11   26   13 o  126.432   5.0199  108.526   8.1561  ?   108.256   10.170  109.014   13.654  126.450   5.9962  126.414   8.0527 0.3636169E-01 10.03989     ? 
1 1 1   11   26   14 o  197.243   4.9023  262.529   12.518  ?   257.347   15.697  271.583   20.749  194.914   6.0040  199.572   7.7512 -4.658218 9.804541     ? 
1 1 1   11   26   15 o  109.153   5.3147   81.330   7.5659  ?    81.529   9.6472   81.012   12.194  109.544   6.5658  108.762   8.3590 0.7822037 10.62938     ? 
1 1 1   11   26   16 o   46.043   6.8940   15.671   4.2225  ?    9.2411   6.2250   21.151   5.7467   36.442   11.438   55.644   7.6997 -19.20208 13.78791     ? 
1 1 1   11   26   17 o   45.989   7.3683   15.233   4.4384  ?    14.399   6.4316   15.991   6.1328   44.689   10.841   47.288   9.9824 -2.598850 14.73662     ? 
1 1 1   11   26   18 o   77.200   6.5519   42.755   6.3431  ?    35.350   10.512   46.995   7.9542   71.322   10.989   83.078   7.1382 -11.75556 13.10384     ? 
1 1 1   11   26   19 o  235.883   5.8399  381.295   17.514  ?   381.888   29.947  380.987   21.592  235.199   9.4927  236.568   6.8048 -1.368515 11.67972     ? 
1 1 1   11   26   20 o   76.950   8.0780   39.411   7.9956  ?    49.694   13.898   34.324   9.7752   83.744   12.373   70.155   10.388 13.58865 16.15596     ? 
1 1 1   11   26   21 o  126.718   5.3866  110.111   9.0490  ?   111.320   13.921  109.227   11.908  127.099   8.1658  126.338   7.0272 0.7606659 10.77320     ? 
1 1 1   11   26   22 o  183.016   6.3552  235.326   15.217  ?   246.796   19.790  218.738   23.799  189.316   7.7936  176.717   10.041 12.59877 12.71039     ? 
1 1 1   11   26   23 o  114.561   5.7305   91.234   8.7385  ?    81.498   12.639  100.149   12.095  108.419   8.6916  120.703   7.4705 -12.28400 11.46090     ? 
1 1 1   11   26   24 o   91.404   5.9069   59.164   7.0554  ?    51.022   10.776   65.273   9.3343   85.374   9.4102   97.434   7.1424 -12.05956 11.81383     ? 
1 1 1   11   26   25 o   89.402   5.7828   55.191   6.9058  ?    60.594   10.352   50.859   9.2697   93.275   8.2746   85.528   8.0804 7.746559 11.56551     ? 
1 1 1   11   26   26 o   62.605   6.8535   27.703   5.5815  ?    33.308   8.3916   23.256   7.4745   68.795   9.0942   56.415   10.256 12.37990 13.70709     ? 
1 1 1   11   26   27 o  178.955   5.6400  222.521   13.526  ?   209.730   18.856  236.077   19.412  173.562   8.0997  184.347   7.8509 -10.78426 11.28010     ? 
1 1 1   11   26   28 o   95.122   6.2490   61.891   7.8137  ?    55.834   9.9307   71.736   12.660   89.429   8.2790  100.815   9.3627 -11.38643 12.49807     ? 
1 1 1   11   26   29 o   48.991   7.6507   17.916   5.0441  ?    12.777   7.1262   23.076   7.1407   41.038   12.113   56.943   9.3493 -15.90438 15.30142     ? 
1 1 1   11   26   30 o   49.871   8.8903   19.114   5.6918  ?    19.485   9.9992   18.936   6.9228   49.441   14.279   50.302   10.595 -0.8615417 17.78069     ? 
1 1 1   11   26   31 o   78.251   20.627   78.145   29.019  ?    78.632   41.015   77.656   41.064   78.518   29.183   77.984   29.158 0.5343475 41.25337     ? 
1 1 1   11   26   32 o   76.809   8.2150   45.255   7.9557  ?    40.787   12.507   48.292   10.311   71.831   13.476   81.787   9.3989 -9.956375 16.42995     ? 
1 1 1   11   26   33 o   74.837   6.3952   40.627   6.4019  ?    37.208   8.7082   44.647   9.4438   71.397   9.0933   78.277   8.9947 -6.880280 12.79036     ? 
1 1 1   11   26   34 o   90.014   7.3420   62.296   8.2702  ?    66.215   10.300   55.186   13.874   96.047   7.9954   83.981   12.316 12.06572 14.68396     ? 
1 1 1   11   26   35 o   48.142   8.5135   19.054   5.4831  ?    19.108   7.7842   19.001   7.7247   48.190   12.069   48.094   12.011 0.9572601E-01 17.02706     ? 
1 1 1   11   26   36 o   59.905   7.6546   28.014   6.0014  ?    24.948   8.3543   31.283   8.6267   55.621   11.575   64.190   10.020 -8.569569 15.30916     ? 
1 1 1   11   26   37 o   32.683   7.8843   7.4920   4.8268  ?   -0.0321   6.9225   14.611   6.7337   23.873   10.648   41.494   11.631 -17.62143 15.76864     ? 
1 1 1   11   27    0 o   66.966   9.7202   35.605   7.0015  ?    38.242   8.5980   30.414   12.063   73.524   9.0920   60.407   17.183 -0.000000 0.000000     ? 
1 1 1   11   27    1 o   42.690   6.3403   12.869   3.5135  ?    11.511   4.8253   14.402   5.1259   40.223   9.1502   45.157   8.7791 -4.934502 12.68067     ? 
1 1 1   11   27    2 o  226.730   4.7161  348.746   14.341  ?   350.933   20.224  346.533   20.340  227.461   6.6288  225.999   6.7100 1.461823 9.432130     ? 
1 1 1   11   27    3 o  107.552   6.4218   77.680   8.4599  ?    83.107   15.755   75.481   10.028  109.701   10.707  105.404   7.0934 4.296844 12.84360     ? 
1 1 1   11   27    4 o  147.026   5.6200  147.291   11.055  ?   161.790   15.854  133.571   15.422  154.148   7.6679  139.905   8.2183 14.24301 11.23996     ? 
1 1 1   11   27    5 o  168.802   6.2772  192.878   13.847  ?   204.473   22.522  185.830   17.558  172.492   9.7345  165.112   7.9280 7.379547 12.55443     ? 
1 1 1   11   27    6 o   54.940   7.7320   22.084   5.5217  ?    15.033   8.1019   28.199   7.5455   45.681   12.742   64.199   8.7627 -18.51786 15.46392     ? 
1 1 1   11   27    7 o  122.453   7.6521  100.551   10.327  ?    98.208   11.612  109.420   22.590  120.179   7.2035  124.726   13.503 -4.546349 15.30426     ? 
1 1 1   11   27    8 o   80.544   7.1612   44.978   7.6909  ?    48.789   10.662   40.843   11.105   84.268   9.4329   76.821   10.777 7.446381 14.32237     ? 
1 1 1   11   27    9 o  121.180   6.3192  105.046   9.6380  ?   115.983   12.145   86.442   15.839  130.608   6.9328  111.752   10.567 18.85629 12.63832     ? 
1 1 1   11   27   10 o  130.226   6.1540  120.022   10.152  ?   129.360   12.762  103.926   16.755  137.889   6.9002  122.563   10.192 15.32648 12.30807     ? 
1 1 1   11   27   11 o  145.571   7.7942  146.071   12.309  ?   145.059   13.820  149.951   27.068  145.936   7.0603  145.205   13.898 0.7311554 15.58834     ? 
1 1 1   11   27   12 o   30.263   8.8127  -1.1032   4.9289  ?   -3.8953   5.5167   9.9432   10.973   19.748   9.0796   40.778   15.107 -21.03066 17.62540     ? 
1 1 1   11   27   13 o   87.522   6.7340   54.801   6.5603  ?    56.616   7.5133   48.978   13.459   91.368   6.1308   83.675   11.992 7.692177 13.46809     ? 
1 1 1   11   27   14 o   64.864   6.9182   25.093   5.1180  ?    22.041   5.7335   37.060   11.354   56.849   7.5193   72.880   11.615 -16.03068 13.83641     ? 
1 1 1   11   27   15 o   84.769   7.0020   49.350   6.6249  ?    49.082   7.5183   50.282   14.012   84.966   6.5971   84.572   12.353 0.3940353 14.00394     ? 
1 1 1   11   27   16 o   72.795   6.4148   36.356   6.1262  ?    35.571   7.8499   37.579   9.7976   71.998   8.1287   73.593   9.9257 -1.594955 12.82950     ? 
1 1 1   11   27   17 o  116.107   5.3272   91.102   8.2047  ?   100.941   12.797   84.233   10.691  121.243   7.8690  110.971   7.1829 10.27130 10.65436     ? 
1 1 1   11   27   18 o  126.169   5.3521  109.808   8.9258  ?   106.412   13.718  112.302   11.755  124.196   8.2347  128.143   6.8389 -3.946571 10.70423     ? 
1 1 1   11   27   19 o   92.183   5.8897   59.174   7.1752  ?    61.720   9.5077   55.805   10.936   94.770   7.4796   89.597   9.1000 5.172607 11.77942     ? 
1 1 1   11   27   20 o  170.635   6.2619  202.924   14.179  ?   208.433   18.903  195.838   21.441  173.759   8.1107  167.511   9.5427 6.248077 12.52386     ? 
1 1 1   11   27   21 o  154.892   5.1683  164.467   10.698  ?   158.665   14.426  171.557   15.947  151.989   7.0763  157.794   7.5346 -5.805374 10.33660     ? 
1 1 1   11   27   22 o  176.519   5.3371  214.328   12.489  ?   208.295   16.363  222.747   19.330  173.921   7.0142  179.117   8.0460 -5.195709 10.67412     ? 
1 1 1   11   27   23 o  123.417   5.6723  106.017   9.3262  ?   122.453   13.431   90.712   12.960  132.922   7.5332  113.912   8.4824 19.00983 11.34459     ? 
1 1 1   11   27   24 o  136.911   5.3128  129.999   9.6740  ?   129.440   14.630  130.432   12.895  136.352   7.9996  137.470   6.9937 -1.117966 10.62566     ? 
1 1 1   11   27   25 o  214.028   4.9507  315.821   14.207  ?   328.270   20.245  303.745   19.940  218.253   6.9158  209.802   7.0859 8.451172 9.901428     ? 
1 1 1   11   27   26 f   94.068   6.0690   61.962   7.6377  ?    56.105   10.567   68.369   11.052   89.306   8.8218   98.831   8.3370 -9.524887 12.13797     ? 
1 1 1   11   27   27 o   67.692   7.8093   34.275   6.6452  ?    22.480   9.2113   47.077   9.5960   53.821   12.923   81.563   8.7714 -27.74250 15.61857     ? 
1 1 1   11   27   28 o   76.733   6.3708   41.988   6.5213  ?    40.446   9.6140   43.303   8.8752   75.161   9.5364   78.304   8.4502 -3.143417 12.74166     ? 
1 1 1   11   27   29 o  151.950   10.594  181.979   17.599  ?   176.194   36.637  183.714   20.065  143.594   19.022  160.306   9.3319 -16.71217 21.18801     ? 
1 1 1   11   27   30 o   52.190   9.2145   25.138   6.9604  ?    8.2675   13.520   31.221   8.1190   38.540   15.972   65.840   9.1937 -27.30008 18.42907     ? 
1 1 1   11   27   31 f   46.002   8.8172   17.360   5.5624  ?    18.606   7.1674   15.473   8.8200   48.722   11.202   43.282   13.619 5.440357 17.63434     ? 
1 1 1   11   27   32 o   71.082   8.2644   39.670   7.4623  ?    28.990   10.480   50.657   10.629   59.289   13.483   82.874   9.5615 -23.58543 16.52880     ? 
1 1 1   11   27   33 o   20.178   6.6286  -6.2333   4.0985  ?    1.5275   7.0667 -10.1670   5.0311   25.921   11.177   14.434   7.1301 11.48711 13.25718     ? 
1 1 1   11   27   34 o   26.855   7.9849   2.2525   5.1729  ?    5.9331   6.3267  -5.1702   8.9845   29.743   11.371   23.968   11.213 5.774178 15.96971     ? 
1 1 1   11   27   35 o   42.401   8.7973   15.478   5.3323  ?    15.025   7.6035   15.917   7.4799   41.708   12.560   43.095   12.322 -1.386791 17.59451     ? 
1 1 1   11   27   36 o   18.306   6.1894  -6.9525   4.3595  ?  -11.0876   6.1194  -2.6914   6.2120   16.007   7.8990   20.604   9.5310 -4.596819 12.37878     ? 
1 1 1   11   28    0 o   17.094   8.1445  -2.8106   3.1090  ?    4.5409   8.8978  -3.8329   3.3181   24.760   14.873   9.4285   6.6429 0.000000 0.000000     ? 
1 1 1   11   28    1 o   78.764   5.3416   42.411   5.6263  ?    41.453   8.2254   43.254   7.7128   77.866   7.8756   79.661   7.2184 -1.795067 10.68320     ? 
1 1 1   11   28    2 o  124.458   4.7866  105.365   7.9902  ?   104.473   11.247  106.274   11.354  123.927   6.7661  124.989   6.7723 -1.062080 9.573107     ? 
1 1 1   11   28    3 o   62.460   5.7381   26.698   4.7572  ?    26.684   6.2935   26.718   7.2662   62.532   7.5036   62.388   8.6832 0.1431618 11.47616     ? 
1 1 1   11   28    4 o   96.251   7.1949   63.740   8.9266  ?    65.508   14.903   62.751   11.148   96.883   11.468   95.620   8.6918 1.262596 14.38983     ? 
1 1 1   11   28    5 o   89.494   9.5929   58.140   9.3343  ?    55.994   19.169   58.807   10.687   86.386   17.148   92.603   8.6041 -6.216751 19.18580     ? 
1 1 1   11   28    6 o  186.351   5.6053  237.173   13.952  ?   266.983   20.068  209.289   19.410  197.834   7.5629  174.868   8.2752 22.96587 11.21057     ? 
1 1 1   11   28    7 o  121.120   8.4814  107.779   10.806  ?   111.496   12.151   93.731   23.624  127.988   7.0782  114.252   15.416 13.73602 16.96288     ? 
1 1 1   11   28    8 o  106.529   6.4428   77.971   9.0893  ?    77.828   11.946   78.168   14.007  106.618   8.3534  106.439   9.8112 0.1797409 12.88563     ? 
1 1 1   11   28    9 o   82.322   8.4401   49.611   8.7218  ?    38.333   13.091   58.613   11.696   72.415   13.984   92.230   9.4544 -19.81447 16.88014     ? 
1 1 1   11   28   10 o   29.801   7.7854   4.1568   4.4949  ?    8.4936   6.0455  -1.2040   6.7215   35.161   11.299   24.442   10.714 10.71918 15.57075     ? 
1 1 1   11   28   11 o  106.962   6.2104   78.326   8.6099  ?    77.015   10.828   80.580   14.199  106.100   7.6085  107.823   9.8177 -1.723480 12.42078     ? 
1 1 1   11   28   12 o  189.421   5.8559  246.155   14.200  ?   244.708   17.621  248.835   23.983  189.331   6.9386  189.510   9.4352 -0.1792297 11.71183     ? 
1 1 1   11   28   13 o  104.396   5.9599   73.616   7.8398  ?    70.768   9.4952   79.716   13.896  101.747   6.9576  107.045   9.6784 -5.298340 11.91970     ? 
1 1 1   11   28   14 o   65.115   6.3314   28.726   5.4429  ?    25.766   6.9857   33.300   8.6832   61.044   8.5318   69.186   9.3570 -8.141903 12.66272     ? 
1 1 1   11   28   15 o  123.315   5.1478  104.732   8.1474  ?   105.686   10.179  103.031   13.590  124.520   6.0948  122.110   8.2977 2.409775 10.29556     ? 
1 1 1   11   28   16 o   70.028   6.0816   33.839   5.4131  ?    33.569   6.6626   34.365   9.2846   69.972   7.0990   70.085   9.8767 -0.1128540 12.16328     ? 
1 1 1   11   28   17 o   32.353   7.6639   7.1124   4.0411  ?    4.0302   6.3756   9.1824   5.2248   29.014   11.328   35.693   10.326 -6.679970 15.32780     ? 
1 1 1   11   28   18 o   29.803   7.0578   4.8134   3.7815  ?   -0.5320   5.3151   10.292   5.3811   22.045   9.5986   37.561   10.350 -15.51554 14.11551     ? 
1 1 1   11   28   19 o  100.923   5.9034   69.488   7.7712  ?    64.983   9.7753   77.225   12.811   96.925   7.5191  104.921   9.1030 -7.995262 11.80682     ? 
1 1 1   11   28   20 o  142.194   5.4361  138.957   10.188  ?   147.683   16.159  133.200   13.125  145.478   8.2813  138.910   7.0443 6.568008 10.87211     ? 
1 1 1   11   28   21 o  105.960   6.0642   77.130   8.2990  ?    84.118   13.968   73.317   10.318  109.066   9.5481  102.854   7.4787 6.211403 12.12833     ? 
1 1 1   11   28   22 o   52.933   8.0048   20.610   5.4638  ?    19.293   7.1871   22.413   8.4101   51.103   10.822   54.764   11.798 -3.660641 16.00958     ? 
1 1 1   11   28   23 o   69.491   5.8822   33.685   5.4609  ?    37.874   7.8834   29.821   7.5719   73.753   7.9691   65.230   8.6543 8.523193 11.76450     ? 
1 1 1   11   28   24 o   33.112   7.2449   6.0862   4.5294  ?    14.843   6.1900  -4.0066   6.6452   44.566   10.524   21.657   9.9602 22.90963 14.48971     ? 
1 1 1   11   28   25 o   49.953   7.9785   19.197   5.2380  ?    15.608   7.7127   22.270   7.1361   44.976   12.390   54.930   10.056 -9.954189 15.95706     ? 
1 1 1   11   28   26 o  101.194   5.6993   72.126   7.6890  ?    81.856   10.977   62.752   10.774  108.187   7.5643   94.202   8.5271 13.98483 11.39865     ? 
1 1 1   11   28   27 o  126.324   6.6233  113.330   11.114  ?   121.475   17.148  107.431   14.595  129.774   9.8517  122.873   8.8554 6.900665 13.24669     ? 
1 1 1   11   28   28 o   37.034   8.5442   10.066   5.1505  ?    5.3861   7.2289   14.892   7.3402   30.638   12.033   43.431   12.133 -12.79280 17.08830     ? 
1 1 1   11   28   29 o   75.071   6.9432   41.694   6.9862  ?    41.045   9.6725   42.403   10.101   74.565   9.6711   75.576   9.9649 -1.010216 13.88635     ? 
1 1 1   11   28   30 o   36.976   8.4071   8.4318   5.1084  ?    2.2514   6.4538   18.800   8.3590   26.045   10.933   47.907   12.775 -21.86154 16.81417     ? 
1 1 1   11   28   31 o   62.242   7.7033   29.334   6.2104  ?    23.795   8.0772   37.344   9.7131   54.509   11.413   69.975   10.349 -15.46538 15.40667     ? 
1 1 1   11   28   32 o   59.185   9.0701   29.203   6.9868  ?    28.366   10.120   29.967   9.6581   57.892   13.311   60.477   12.325 -2.584751 18.14011     ? 
1 1 1   11   28   33 o   58.079   9.3301   29.049   7.1080  ?    32.311   10.331   26.116   9.7952   61.565   12.922   54.592   13.462 6.972435 18.66015     ? 
1 1 1   11   28   34 o   41.803   10.260   16.874   6.7053  ?    16.959   7.7005   16.606   13.637   43.543   12.518   40.064   16.259 3.478794 20.51915     ? 
1 1 1   11   29    0 o  164.458   6.7994  185.652   14.778  ?   181.366   19.681  191.192   22.376  162.494   9.0951  166.423   10.110 -0.000000 0.000000     ? 
1 1 1   11   29    1 o  134.119   4.7546  122.639   8.5522  ?   123.963   12.050  121.296   12.140  134.869   6.6611  133.370   6.7864 1.498962 9.509229     ? 
1 1 1   11   29    2 o  199.654   4.6973  271.674   12.579  ?   272.967   17.767  270.375   17.812  200.142   6.6182  199.166   6.6676 0.9765015 9.394545     ? 
1 1 1   11   29    3 o  106.390   5.2194   77.973   7.3894  ?    71.926   10.872   83.166   10.074  102.370   7.9178  110.410   6.8027 -8.039238 10.43876     ? 
1 1 1   11   29    4 o   59.154   9.1363   25.420   6.6422  ?    26.599   11.892   24.885   8.0077   59.403   14.940   58.904   10.521 0.4994812 18.27267     ? 
1 1 1   11   29    5 o   95.130   6.1934   62.823   7.8597  ?    57.565   11.366   67.642   10.881   91.120   9.2993   99.140   8.1826 -8.020325 12.38680     ? 
1 1 1   11   29    6 o   70.448   8.5781   33.518   7.5793  ?    18.096   9.6360   58.540   12.274   49.287   13.948   91.609   9.9892 -42.32107 17.15616     ? 
1 1 1   11   29    7 o   65.649   7.6791   30.646   6.3916  ?    42.987   9.4969   20.427   8.6418   78.749   8.9911   52.550   12.451 26.19888 15.35827     ? 
1 1 1   11   29    8 o  165.999   5.9495  192.075   12.647  ?   196.370   15.822  184.475   21.045  169.362   6.9652  162.636   9.6475 6.725952 11.89906     ? 
1 1 1   11   29    9 o  112.503   6.4885   88.676   9.6421  ?    92.476   12.764   83.627   14.715  115.725   8.2233  109.281   10.039 6.444283 12.97692     ? 
1 1 1   11   29   10 o  120.431   6.5387  100.868   10.508  ?   100.169   14.146  101.728   15.694  120.184   8.7754  120.677   9.6960 -0.4934845 13.07746     ? 
1 1 1   11   29   11 o  109.356   6.4593   84.934   9.0419  ?    89.994   11.441   76.516   14.757  114.439   7.4535  104.272   10.552 10.16711 12.91859     ? 
1 1 1   11   29   12 o   69.465   7.2150   36.042   5.6473  ?    38.196   6.6624   30.547   10.643   74.723   6.6474   64.206   12.808 10.51685 14.43007     ? 
1 1 1   11   29   13 o   54.456   6.8648   17.611   4.4705  ?    13.391   5.1501   30.512   9.0044   43.072   9.1943   65.839   10.196 -22.76785 13.72956     ? 
1 1 1   11   29   14 o   58.048   6.7111   21.263   4.8210  ?    17.904   5.6501   30.257   9.2443   50.776   8.2962   65.320   10.551 -14.54451 13.42224     ? 
1 1 1   11   29   15 o  179.512   5.9442  225.616   13.519  ?   227.902   16.670  221.222   23.107  182.000   6.8285  177.023   9.7318 4.977295 11.88849     ? 
1 1 1   11   29   16 o   34.782   7.7617   9.0602   4.0158  ?    10.566   4.6934   4.9438   7.7587   38.023   9.2834   31.542   12.442 6.481548 15.52345     ? 
1 1 1   11   29   17 o  101.741   6.3232   72.158   8.1099  ?    71.030   9.8886   74.476   14.173  101.321   7.2763  102.161   10.344 -0.8392715 12.64644     ? 
1 1 1   11   29   18 o  157.446   4.8681  170.864   10.276  ?   177.975   14.626  163.933   14.440  160.743   6.7838  154.150   6.9837 6.593094 9.736115     ? 
1 1 1   11   29   19 o   64.943   7.2132   29.593   6.2019  ?    27.666   8.0490   32.410   9.7299   62.589   9.5879   67.297   10.779 -4.707935 14.42638     ? 
1 1 1   11   29   20 o  123.313   6.2751  107.970   9.6798  ?   103.639   16.832  110.110   11.832  120.367   10.426  126.260   6.9867 -5.892700 12.55028     ? 
1 1 1   11   29   21 o   21.685   6.4599   0.7801   3.1933  ?    1.0664   4.7321   0.5408   4.3271   22.413   9.3822   20.956   8.8822 1.457478 12.91972     ? 
1 1 1   11   29   22 o   57.797   9.1794   28.204   7.2928  ?    37.488   9.3870   14.070   11.583   72.323   9.6766   43.271   15.601 29.05247 18.35874     ? 
1 1 1   11   29   23 o  104.986   5.5875   77.043   7.8374  ?    73.923   10.549   80.887   11.710  102.768   7.6526  107.203   8.1435 -4.435112 11.17492     ? 
1 1 1   11   29   24 o  128.433   5.1627  114.962   8.8705  ?   126.574   12.774  104.146   12.328  134.850   7.0621  122.015   7.5326 12.83526 10.32541     ? 
1 1 1   11   29   25 o   34.377   7.0647   8.4851   4.2500  ?   -1.0499   6.6369   15.113   5.5333   23.678   10.501   45.076   9.4538 -21.39853 14.12946     ? 
1 1 1   11   29   26 o  153.690   5.5209  168.097   11.231  ?   170.174   17.353  166.601   14.733  153.772   8.4136  153.609   7.1508 0.1629181 11.04187     ? 
1 1 1   11   29   27 o   72.631   7.0844   39.193   6.6215  ?    39.024   10.932   39.291   8.3214   71.463   11.405   73.798   8.4067 -2.335289 14.16879     ? 
1 1 1   11   29   28 o   61.585   6.9675   28.685   5.5427  ?    23.799   7.8279   33.599   7.8492   55.224   10.955   67.947   8.6125 -12.72388 13.93498     ? 
1 1 1   11   29   29 o   35.234   8.5136   9.8478   5.0484  ?    5.9942   7.6091   12.878   6.7472   30.818   12.269   39.650   11.807 -8.832058 17.02714     ? 
1 1 1   11   29   30 o   48.188   8.1766   18.862   5.2361  ?    16.531   7.3198   21.304   7.4931   44.770   11.962   51.606   11.151 -6.835323 16.35320     ? 
1 1 1   11   29   31 f   38.152   9.0762   11.549   5.4102  ?    8.1414   6.7867   17.490   8.9610   32.318   11.898   43.986   13.710 -11.66782 18.15234     ? 
1 1 1   11   29   32 o   50.171   9.1340   23.691   6.4540  ?    16.582   9.8305   29.077   8.5562   41.291   14.422   59.051   11.213 -17.75938 18.26797     ? 
1 1 1   11   30    0 o   84.098   10.247   51.060   9.0953  ?    48.832   10.514   57.684   18.129   82.810   9.8313   85.387   17.982 -0.000000 0.000000     ? 
1 1 1   11   30    1 o   83.147   5.1209   47.469   5.7020  ?    44.086   8.0015   50.960   8.1275   80.080   7.4494   86.213   7.0285 -6.132866 10.24171     ? 
1 1 1   11   30    2 o   34.811   7.2413   8.6378   3.6061  ?    7.8166   4.9339   9.5796   5.2837   33.215   10.143   36.407   10.337 -3.192028 14.48257     ? 
1 1 1   11   30    3 o   32.800   7.3159   7.5370   3.4747  ?    7.8379   4.2162   6.9000   6.1349   33.045   9.1826   32.555   11.392 0.4899635 14.63185     ? 
1 1 1   11   30    4 o   84.700   6.0213   48.488   6.5041  ?    45.871   7.9523   53.775   11.304   81.712   7.2558   87.687   9.6112 -5.975121 12.04252     ? 
1 1 1   11   30    5 f   68.320   8.3948   39.272   6.1163  ?    44.639   7.1155   24.088   11.969   80.765   6.5684   55.875   15.451 24.89030 16.78964     ? 
1 1 1   11   30    6 o  117.592   7.4513  103.861   10.928  ?   125.902   14.267   72.567   16.999  134.991   7.8793  100.193   12.649 34.79807 14.90262     ? 
1 1 1   11   30    7 o   54.536   8.3743   21.432   6.1168  ?    29.124   9.1172   15.135   8.2488   64.097   10.605   44.975   12.964 19.12258 16.74852     ? 
1 1 1   11   30    8 o  158.419   5.7696  174.874   12.210  ?   161.492   17.555  187.413   16.993  152.229   8.5975  164.608   7.6966 -12.37914 11.53923     ? 
1 1 1   11   30    9 o   43.288   8.9862   13.803   5.5047  ?    12.399   7.2012   15.776   8.5380   40.899   12.202   45.678   13.195 -4.779301 17.97233     ? 
1 1 1   11   30   10 o  125.972   6.2078  111.903   10.048  ?   114.068   12.622  108.158   16.603  128.456   7.3255  123.487   10.024 4.969246 12.41562     ? 
1 1 1   11   30   11 o   46.248   7.1053   13.248   3.6627  ?    11.279   4.1049   20.940   8.1131   39.619   8.0000   52.876   11.745 -13.25647 14.21068     ? 
1 1 1   11   30   12 f   26.404   7.3494   2.6042   3.1005  ?    1.8972   3.4341   5.7223   7.2118   21.030   8.2831   31.779   12.143 -10.74898 14.69887     ? 
1 1 1   11   30   13 o   41.966   8.3481   12.516   4.4756  ?    11.793   5.2067   14.562   8.7591   40.054   9.7771   43.879   13.534 -3.825314 16.69626     ? 
1 1 1   11   30   14 o   24.147   7.3360  -0.0322   3.8893  ?   -1.0131   4.5955   2.4446   7.3020   19.927   8.7924   28.368   11.746 -8.441135 14.67196     ? 
1 1 1   11   30   15 o   45.211   7.9558   15.418   4.6157  ?    15.987   5.6094   14.226   8.1228   46.959   9.2349   43.463   12.957 3.495728 15.91153     ? 
1 1 1   11   30   16 o   40.796   7.7624   12.209   4.2063  ?    11.829   5.2210   12.913   7.1005   40.090   9.7933   41.502   12.046 -1.412247 15.52488     ? 
1 1 1   11   30   17 o   97.285   5.6414   63.885   7.2207  ?    54.548   9.1860   78.983   11.681   88.422   7.7454  106.149   8.2042 -17.72661 11.28271     ? 
1 1 1   11   30   18 f   55.833   9.0002   24.325   5.7445  ?    24.895   6.4910   22.268   12.338   59.524   8.1301   52.142   16.060 7.382050 18.00046     ? 
1 1 1   11   30   19 o   24.806   7.0121   2.1719   3.5635  ?    0.2967   4.7169   4.6652   5.4390   21.450   9.1877   28.161   10.596 -6.711826 14.02424     ? 
1 1 1   11   30   20 o   86.175   6.4661   52.631   7.4493  ?    56.545   11.100   49.424   10.048   88.987   9.3000   83.363   8.9863 5.623299 12.93225     ? 
1 1 1   11   30   21 f   87.933   7.7621   56.731   8.6633  ?    57.048   10.721   56.135   14.706   89.544   8.9265   86.323   12.701 3.221085 15.52428     ? 
1 1 1   11   30   22 o   25.734   7.2638   3.0906   3.5889  ?    3.1731   4.3318   2.9098   6.4093   24.380   9.3877   27.087   11.087 -2.706541 14.52754     ? 
1 1 1   11   30   23 o   99.266   6.0391   71.767   7.8263  ?    66.680   12.264   75.261   10.165   95.376   9.5867  103.155   7.3469 -7.778564 12.07814     ? 
1 1 1   11   30   24 o  151.275   5.5759  164.855   11.075  ?   157.218   17.243  170.218   14.450  147.199   8.7334  155.352   6.9347 -8.153488 11.15175     ? 
1 1 1   11   30   25 o   46.707   7.5267   17.848   4.8107  ?    10.622   7.4085   23.116   6.3258   36.839   12.534   56.574   8.3363 -19.73450 15.05340     ? 
1 1 1   11   30   26 o   20.946   6.5472  -0.6592   3.6381  ?    0.7101   5.2429  -1.9308   5.0525   22.370   9.6362   19.521   8.8659 2.849375 13.09432     ? 
1 1 1   11   30   27 o   23.593   6.7886   2.2213   3.4682  ?    0.0469   5.0496   4.1630   4.7717   21.295   9.3115   25.891   9.8810 -4.596245 13.57712     ? 
1 1 1   11   30   28 o   30.470   8.0501   6.6223   4.4114  ?    6.6582   6.5634   6.5928   5.9578   30.701   11.619   30.238   11.145 0.4626446 16.10029     ? 
1 1 1   11   30   29 o   63.544   6.7917   31.139   5.7717  ?    28.150   7.9451   34.478   8.3986   60.102   9.8556   66.985   9.3476 -6.883026 13.58350     ? 
1 1 1   11   31    0 o   35.316   11.134   12.592   5.3577  ?    12.788   6.1954   12.012   10.670   37.248   13.502   33.385   17.707 -0.000000 0.000000     ? 
1 1 1   11   31    1 f   76.806   5.3049   40.891   5.4618  ?    39.066   7.6756   42.763   7.7737   75.028   7.6272   78.583   7.3752 -3.555038 10.60978     ? 
1 1 1   11   31    2 o  155.288   4.7910  166.189   9.9775  ?   169.089   14.085  163.268   14.136  156.693   6.7014  153.883   6.8489 2.810440 9.582077     ? 
1 1 1   11   31    3 o   77.825   6.0388   41.997   6.1680  ?    40.518   7.8893   44.321   9.8925   76.384   7.7003   79.267   9.3045 -2.882149 12.07757     ? 
1 1 1   11   31    4 o   84.578   5.6100   49.787   6.3567  ?    49.603   9.2026   49.955   8.7910   84.350   8.1339   84.806   7.7284 -0.4556198 11.22000     ? 
1 1 1   11   31    5 o  139.334   5.3169  134.503   9.7936  ?   134.154   12.816  134.992   15.183  139.502   6.8494  139.165   8.1340 0.3372803 10.63372     ? 
1 1 1   11   31    6 o  174.419   4.9599  208.660   11.172  ?   205.236   13.981  214.706   18.581  173.098   6.0220  175.740   7.8827 -2.642258 9.919716     ? 
1 1 1   11   31    7 o   54.708   7.0456   21.301   4.7196  ?    20.828   5.7206   22.310   8.3517   54.772   7.7867   54.645   11.744 0.1278458 14.09121     ? 
1 1 1   11   31    8 o  113.480   6.8895   91.579   10.160  ?    88.856   16.357   93.290   12.964  111.321   10.955  115.638   8.3581 -4.317444 13.77901     ? 
1 1 1   11   31    9 o   55.858   6.5091   19.024   4.3591  ?    15.885   4.9923   29.098   8.9429   47.835   7.7810   63.881   10.437 -16.04691 13.01827     ? 
1 1 1   11   31   10 o   59.881   7.5779   26.629   5.1484  ?    27.253   5.9949   24.877   10.049   62.807   7.1163   56.955   13.381 5.851460 15.15576     ? 
1 1 1   11   31   11 o   37.347   8.2133   10.430   4.3126  ?    11.261   4.9787   7.9331   8.6308   39.130   9.5663   35.564   13.354 3.566006 16.42666     ? 
1 1 1   11   31   12 o   85.342   6.0971   49.258   6.1678  ?    47.027   7.1428   55.799   12.229   82.591   6.4478   88.093   10.350 -5.502380 12.19415     ? 
1 1 1   11   31   13 o   82.326   6.7573   49.620   6.5715  ?    51.243   7.7586   45.499   12.362   86.039   6.7230   78.613   11.724 7.426468 13.51458     ? 
1 1 1   11   31   14 o  107.097   6.0157   78.438   7.8000  ?    75.135   9.1579   87.163   14.885  104.220   6.5512  109.974   10.091 -5.754585 12.03131     ? 
1 1 1   11   31   15 f   36.957   7.4512   11.460   4.3393  ?    15.191   5.0184   0.4036   8.6383   45.758   8.4892   28.157   12.248 17.60093 14.90247     ? 
1 1 1   11   31   16 o   21.417   10.117 -18.4422   2.3799  ?   -7.2957   7.6300 -19.6435   2.5049   21.417   10.117  ?   ?       ?      ?     ? 
1 1 1   11   31   17 o  113.443   5.9364   84.333   8.4614  ?    73.339   10.076  110.630   15.584  102.504   7.3286  124.382   9.3409 -21.87820 11.87273     ? 
1 1 1   11   31   18 o  117.840   10.442  116.117   10.182  ?   119.230   11.001   97.516   26.890  131.266   6.2480  104.413   19.927 26.85246 20.88396     ? 
1 1 1   11   31   19 o   74.986   6.1970   40.217   6.2084  ?    38.071   8.3451   42.876   9.2909   72.888   8.5360   77.084   8.9861 -4.196449 12.39405     ? 
1 1 1   11   31   20 o   19.559   6.4480  -4.0190   3.6083  ?   -1.1030   6.8856  -5.1230   4.2367   23.770   10.609   15.347   7.3313 8.423645 12.89596     ? 
1 1 1   11   31   21 o   48.569   9.2609   19.278   6.1914  ?    16.723   8.4966   22.170   9.0407   45.063   13.205   52.074   12.987 -7.011353 18.52181     ? 
1 1 1   11   31   22 o   56.484   8.9608   26.084   6.6198  ?    28.146   9.0354   23.695   9.7264   59.710   11.700   53.257   13.576 6.453262 17.92166     ? 
1 1 1   11   31   23 f   59.049   7.6116   26.274   5.8257  ?    34.295   9.0816   20.665   7.5942   67.354   10.052   50.743   11.432 16.61151 15.22315     ? 
1 1 1   11   31   24 o   23.935   6.0727   1.7080   3.1795  ?   -5.6943   4.7347   7.7877   4.2909   16.049   7.6893   31.820   9.4015 -15.77065 12.14549     ? 
1 1 1   11   31   25 o   47.721   8.1445   18.585   5.1911  ?    21.598   7.3559   15.595   7.3268   52.128   10.872   43.314   12.129 8.814686 16.28898     ? 
1 1 1   11   31   26 o   19.308   6.2775  -3.8489   3.8878  ?    0.6829   5.5522  -8.2086   5.4457   22.530   9.8100   16.086   7.8355 6.443630 12.55510     ? 
1 1 1   11   31   27 o   28.047   8.0368   4.9817   4.7784  ?    2.4315   7.5788   6.6643   6.1561   26.422   11.483   29.672   11.247 -3.250286 16.07355     ? 
1 1 1   11   32    0 o   96.014   8.3985   69.749   9.5047  ?    58.446   15.492   76.571   12.036   87.555   14.350  104.473   8.7296 0.000000 0.000000     ? 
1 1 1   11   32    1 o   82.981   5.4478   47.766   6.0442  ?    43.369   8.2009   52.994   8.9429   78.803   7.7588   87.158   7.6497 -8.355354 10.89569     ? 
1 1 1   11   32    2 o   70.981   6.2077   35.541   5.7665  ?    35.371   7.3933   35.805   9.2141   71.162   7.7457   70.800   9.7028 0.3625107 12.41532     ? 
1 1 1   11   32    3 o  115.484   5.3871   92.843   8.2892  ?    95.053   12.516   91.115   11.063  116.466   8.0120  114.501   7.2037 1.965775 10.77428     ? 
1 1 1   11   32    4 o   27.958   7.6004   4.2803   3.8973  ?    4.4443   4.8428   3.9787   6.5657   27.168   10.042   28.747   11.412 -1.579029 15.20073     ? 
1 1 1   11   32    5 o   69.253   6.0145   33.841   5.5751  ?    33.746   8.1384   33.925   7.6528   69.047   8.7876   69.460   8.2142 -0.4136200 12.02890     ? 
1 1 1   11   32    6 o   81.903   5.7500   47.216   6.2946  ?    46.295   9.2356   48.016   8.6021   80.980   8.5028   82.826   7.7430 -1.846161 11.50007     ? 
1 1 1   11   32    7 o   99.571   5.8355   72.488   7.4159  ?    82.097   9.6051   58.306   11.669  108.927   6.5742   90.214   9.6433 18.71310 11.67104     ? 
1 1 1   11   32    8 o   79.185   6.4138   47.148   6.3638  ?    56.543   8.3074   33.804   9.9004   90.265   6.8615   68.104   10.838 22.16085 12.82757     ? 
1 1 1   11   32    9 o   48.103   5.8132   15.210   3.1951  ?    13.902   3.6557   19.443   6.5756   44.919   6.0676   51.287   9.9176 -6.367653 11.62647     ? 
1 1 1   11   32   10 o  110.697   9.9864  112.021   9.0107  ?   120.573   9.8601   68.701   22.192  132.569   5.5452   88.825   19.188 43.74339 19.97273     ? 
1 1 1   11   32   11 o   97.923   15.808   98.014   18.020  ?   103.187   20.197   77.828   39.897  116.964   12.874   78.881   28.876 38.08236 31.61627     ? 
1 1 1   11   32   12 o   58.237   11.374   25.625   8.5661  ?    25.625   8.5661   0.0000   0.0000   58.237   11.374  ?   ?       ?      ?     ? 
1 1 1   11   32   13 o  ?   ?  -10.0121   1.2120  ?   -9.1062   1.2388 -30.2459   5.8551  ?   ?   ?   ?       ?      ?     ? 
1 1 1   11   32   14 o   19.231   5.6790   0.3237   2.6678  ?    2.9869   2.8659 -16.9608   7.3011   21.822   7.7720   16.639   8.2826 5.182049 11.35809     ? 
1 1 1   11   32   15 o  128.165   8.2096  126.389   10.534  ?   127.705   11.663  120.568   24.536  135.249   6.4293  121.080   15.108 14.16895 16.41911     ? 
1 1 1   11   32   16 o   62.595   8.1865   29.530   6.3716  ?    27.728   7.7939   33.161   11.063   61.434   9.4584   63.755   13.365 -2.320988 16.37300     ? 
1 1 1   11   32   17 o   62.639   8.8883   29.115   6.2408  ?    27.304   7.0816   35.412   13.205   61.422   8.5958   63.857   15.560 -2.435471 17.77666     ? 
1 1 1   11   32   18 f   73.628   6.7902   37.768   6.4852  ?    27.611   8.2094   54.629   10.577   60.872   10.055   86.385   9.1283 -25.51379 13.58031     ? 
1 1 1   11   32   19 o   40.328   8.6804   12.542   5.8587  ?    21.421   8.2594   3.5503   8.3119   51.307   12.183   29.350   12.368 21.95768 17.36085     ? 
1 1 1   11   32   20 o   29.605   8.3857  -0.3243   4.5928  ?    14.875   9.9633  -4.4254   5.1755   41.355   14.515   17.854   8.4024 23.50089 16.77140     ? 
1 1 1   11   32   21 o   31.777   8.7577   6.9185   5.2409  ?    7.7336   6.3228   5.1288   9.3685   32.118   11.533   31.437   13.183 0.6808605 17.51548     ? 
1 1 1   11   32   22 o   66.064   8.0946   35.447   6.7386  ?    38.640   8.7656   30.834   10.537   71.988   9.0782   60.141   13.404 11.84731 16.18911     ? 
1 1 1   11   32   23 o   89.238   5.8003   59.258   6.9085  ?    53.571   9.8263   64.817   9.7149   84.487   8.6712   93.990   7.7061 -9.502930 11.60055     ? 
1 1 1   11   32   24 o   85.896   5.7553   55.325   6.6294  ?    55.083   9.2744   55.578   9.4797   85.792   8.0596   86.000   8.2181 -0.2074127 11.51063     ? 
1 1 1   11   33    0 o   29.697   10.974   9.3423   5.2855  ?   -4.1850   18.254   10.580   5.5221   26.187   17.704   33.208   12.974 0.000000 0.000000     ? 
1 1 1   11   33    1 o   50.995   8.3569   20.772   5.5313  ?    23.233   6.7873   15.906   9.5446   57.137   8.8564   44.854   14.174 12.28311 16.71370     ? 
1 1 1   11   33    2 o  104.588   6.6881   78.153   9.0165  ?    77.228   11.290   79.781   14.982  104.688   8.0403  104.487   10.690 0.2014694 13.37613     ? 
1 1 1   11   33    3 o   56.873   7.8155   24.061   5.4418  ?    23.916   6.5867   24.372   9.6587   58.093   8.4532   55.653   13.148 2.439892 15.63107     ? 
1 1 1   11   33    4 o   12.186   4.5606  -8.7788   2.1779  ?  -23.6677   8.0409  -7.6001   2.2624   16.084   8.1022   8.2871   4.1894 7.797109 9.121232     ? 
1 1 1   11   33    5 o   91.316   5.7953   61.710   6.7330  ?    73.982   8.9256   45.507   10.256  103.264   6.4441   79.369   9.6340 23.89449 11.59057     ? 
1 1 1   11   33    6 o   72.316   7.1997   40.261   6.3470  ?    45.716   8.1272   31.732   10.162   80.622   7.5157   64.011   12.282 16.61053 14.39941     ? 
1 1 1   11   33    7 o   46.813   7.6622   18.569   4.3310  ?    20.648   4.9547   11.834   8.9171   54.349   6.7967   39.277   13.735 15.07259 15.32434     ? 
1 1 1   11   33    8 o   64.262   8.0842   31.934   5.8575  ?    32.390   6.8072   30.633   11.497   67.670   7.4998   60.853   14.324 6.816330 16.16841     ? 
1 1 1   11   33    9 o   19.602   6.3627  -0.9692   2.8319  ?   -0.4996   3.0673  -3.6808   7.3708   16.432   7.2194   22.772   10.479 -6.339609 12.72542     ? 
1 1 1   11   33   10 o   27.660   7.4683   4.5111   3.1534  ?    4.5747   3.4409   4.1776   7.8805   25.549   8.5429   29.772   12.252 -4.223425 14.93658     ? 
1 1 1   11   33   11 o   44.868   8.1124   16.516   4.5686  ?    17.545   5.1996   13.032   9.5681   49.542   7.8248   40.195   14.213 9.346821 16.22474     ? 
1 1 1   11   33   12 o   48.497   7.8162   21.914   4.9433  ?    26.481   5.7383   8.7722   9.7338   61.253   6.9844   35.740   13.985 25.51306 15.63234     ? 
1 1 1   11   33   13 o   71.298   6.9408   36.502   5.8175  ?    35.206   6.7406   40.283   11.517   70.512   7.1270   72.083   11.912 -1.571114 13.88156     ? 
1 1 1   11   33   14 o   48.010   8.5296   17.451   5.1613  ?    15.216   6.1831   22.590   9.3734   44.080   10.590   51.941   13.374 -7.860680 17.05918     ? 
1 1 1   11   33   15 o  168.342   6.5824  205.659   14.678  ?   174.859   19.086  250.245   22.964  153.348   9.2793  183.335   9.3384 -29.98679 13.16482     ? 
1 1 1   11   33   16 o   81.768   7.6707   52.671   7.9284  ?    55.458   9.9586   47.847   13.102   86.859   8.5479   76.678   12.739 10.18066 15.34137     ? 
1 1 1   11   33   17 o   46.540   10.431   18.005   7.0136  ?    14.294   8.5909   25.422   12.145   40.952   13.491   52.128   15.913 -11.17619 20.86217     ? 
1 1 1   11   33   18 o   39.502   8.6262   11.652   4.7716  ?    8.9632   5.7415   17.654   8.5792   33.731   11.025   45.273   13.270 -11.54279 17.25245     ? 
1 1 1   11   33   19 o   49.232   9.2358   20.716   6.1358  ?    18.311   8.0012   24.149   9.5602   46.146   12.581   52.318   13.525 -6.171978 18.47155     ? 
1 1 1   11   33   20 o  107.356   6.0315   87.037   8.2499  ?    87.429   10.266   86.321   13.863  109.674   6.9785  105.038   9.8395 4.635864 12.06295     ? 
1 1 1   11   34    0 o   20.393   9.6368  -5.6892   5.5537  ?    8.8447   11.934  -9.7067   6.2745   29.097   17.352   11.689   8.3902 0.000000 0.000000     ? 
1 1 1   11   34    1 o   22.237   6.6065  -0.6375   3.2670  ?   -3.2340   3.9479   5.0038   5.8191   15.996   7.4664   28.478   10.901 -12.48204 13.21305     ? 
1 1 1   11   34    2 o   71.505   7.2684   39.333   6.4701  ?    42.175   8.2745   34.862   10.379   76.635   8.0498   66.375   12.104 10.25980 14.53678     ? 
1 1 1   11   34    3 o   88.768   6.5966   57.856   7.6318  ?    57.760   9.7444   58.009   12.274   89.622   8.1061   87.913   10.409 1.709114 13.19315     ? 
1 1 1   11   34    4 o   93.888   5.7472   63.752   7.1874  ?    70.937   10.084   56.333   10.247   99.742   7.5373   88.035   8.6782 11.70625 11.49443     ? 
1 1 1   11   34    5 o  125.110   5.5706  112.616   9.3181  ?   120.488   13.053  104.437   13.306  129.977   7.4874  120.244   8.2501 9.732773 11.14111     ? 
1 1 1   11   34    6 o   43.818   7.4430   14.970   4.2706  ?    14.791   5.5595   15.228   6.6700   43.924   9.6960   43.713   11.295 0.2103310 14.88593     ? 
1 1 1   11   34    7 o   60.145   6.7053   27.391   5.1930  ?    29.139   6.9481   25.178   7.8163   63.399   8.1707   56.891   10.634 6.507389 13.41057     ? 
1 1 1   11   34    8 o   54.803   8.0095   24.825   5.1258  ?    26.163   5.9908   21.172   9.9029   60.411   7.3934   49.196   14.211 11.21505 16.01904     ? 
1 1 1   11   34    9 o   29.208   7.8622   4.3929   3.6376  ?    2.9743   4.1016   9.6190   7.8728   23.294   9.0885   35.122   12.832 -11.82811 15.72442     ? 
1 1 1   11   34   10 f   82.386   7.0444   52.739   6.7618  ?    54.606   7.9685   47.938   12.780   87.621   6.7802   77.151   12.350 10.46964 14.08885     ? 
1 1 1   11   34   11 o   68.230   8.3233   39.790   6.5489  ?    44.406   7.9381   29.953   11.588   78.500   7.5392   57.960   14.842 20.53970 16.64670     ? 
1 1 1   11   34   12 o   97.653   6.6004   72.519   7.5966  ?    74.424   8.9709   67.692   14.282  102.525   6.5236   92.780   11.476 9.744431 13.20071     ? 
1 1 1   11   34   13 o   79.488   6.9634   47.576   6.6079  ?    47.203   7.7908   48.532   12.474   81.118   7.1604   77.858   11.945 3.260559 13.92674     ? 
1 1 1   11   34   14 o   25.956   7.3242   4.0063   3.5146  ?    4.8878   3.9144   0.3404   7.9826   26.104   9.1016   25.808   11.478 0.2958565 14.64835     ? 
1 1 1   11   34   15 o   12.906   4.8345  -6.6489   1.8075  ?   -6.5049   1.8755  -8.5257   6.7726   7.4103   3.7539   18.401   8.9106 -10.99077 9.669053     ? 
1 1 1   11   34   16 o   41.328   10.290   12.261   5.0970  ?    10.482   5.4168   26.007   15.059   35.501   10.581   47.156   17.652 -11.65420 20.58016     ? 
1 1 1   11   35    0 o   27.431   10.788   8.1999   6.4866  ?    12.112   8.2388   1.8202   10.521   32.487   15.926   22.376   14.555 -0.000000 0.000000     ? 
1 1 1   11   35    1 o   32.881   3.3386   7.5916   1.4042  ?    9.6210   2.0319   5.7363   1.9427   37.465   4.0434   28.297   5.3137 9.167999 6.677142     ? 
1 1 1   11   35    2 o   19.697   5.9077   0.8121   2.5746  ?    0.6715   3.1474   1.0965   4.4760   18.055   7.6097   21.339   9.0387 -3.284267 11.81548     ? 
1 1 1   11   35    3 o   85.705   5.5347   53.409   6.3618  ?    53.346   8.9330   53.474   9.0623   85.701   7.7712   85.709   7.8829 -0.8125305E-02 11.06943     ? 
1 1 1   11   35    4 o   42.946   7.3376   14.524   4.1943  ?    11.961   5.6712   17.618   6.2316   38.577   10.623   47.316   10.125 -8.739433 14.67523     ? 
1 1 1   11   35    5 o   62.734   6.1990   29.191   5.2046  ?    27.341   7.0833   31.360   7.6728   60.623   8.7112   64.844   8.8219 -4.221157 12.39796     ? 
1 1 1   11   35    6 o   56.524   6.3615   24.355   4.6558  ?    25.456   6.2624   22.995   6.9615   58.900   7.9269   54.149   9.9517 4.751091 12.72290     ? 
1 1 1   11   35    7 o   80.239   5.6938   47.699   6.1081  ?    49.001   8.4023   46.239   8.8952   81.757   7.6621   78.722   8.4243 3.035454 11.38759     ? 
1 1 1   11   35    8 o   62.190   6.8551   30.823   5.3859  ?    36.618   7.3609   24.146   7.9015   70.414   7.7938   53.965   11.279 16.44849 13.71018     ? 
1 1 1   11   35    9 o   40.921   8.4636   13.339   4.5561  ?    11.431   5.3592   18.312   8.6528   37.235   10.355   44.607   13.391 -7.371960 16.92717     ? 
1 1 1   11   35   10 o   19.728   6.3791  -1.3768   2.6221  ?   -2.0456   2.8382   2.5200   6.8506   13.754   6.3900   25.703   11.043 -11.94882 12.75819     ? 
1 1 1   12    0    0 o  246.643   9.3055  411.822   30.582   0.0000  415.797   43.127  407.801   43.372  247.869   13.055  245.417   13.264 0.000000 0.000000  1.00 
1 1 1   12    0    1 o  576.098   8.5863  2231.90   66.280   90.000  2213.25   93.521  2250.73   93.949  573.673   12.166  578.523   12.119 -0.000000 0.000000  1.00 
1 1 1   12    0    2 o  413.430   7.4158  1149.66   41.061  180.000  1132.32   57.873  1167.23   58.266  410.280   10.532  416.581   10.443 -0.000000 0.000000  0.38 
1 1 1   12    0    3 f  665.202   10.746  2973.05   95.827  270.000  2973.05   95.827   0.0000   0.0000  665.202   10.746  665.202   10.746 -0.000000 0.000000  1.00 
1 1 1   12    0    4 o  443.785   10.769  1324.51   64.015  180.000   0.0000   0.0000  1324.51   64.015  443.785   10.769  443.785   10.769 0.000000 0.000000  0.84 
1 1 1   12    0    5 o   56.312   9.0352   22.856   6.2975   90.000   22.856   6.2975   0.0000   0.0000   56.312   9.0352   56.312   9.0352 -0.000000 0.000000  0.25 
1 1 1   12    0    6 o  322.049   7.9628  697.206   34.349  180.000  697.206   34.349   0.0000   0.0000  322.049   7.9628  322.049   7.9628 -0.000000 0.000000  0.62 
1 1 1   12    0    7 o  143.865   7.5889  143.393   12.352  270.000  137.039   24.658  145.522   14.272  140.997   13.311  146.733   7.2928 0.000000 0.000000  0.84 
1 1 1   12    0    8 o  191.056   6.4244  246.629   16.377   0.0000  243.408   23.173  249.845   23.149  189.790   9.1513  192.321   9.0193 -0.000000 0.000000  0.17 
1 1 1   12    0    9 o  567.685   8.5479  2166.57   65.018  270.000  2192.41   92.251  2141.06   91.651  571.056   12.056  564.314   12.121 -0.000000 0.000000  1.00 
1 1 1   12    0   10 o   31.464   10.621   9.8472   5.2432   0.0000   11.141   6.6393   7.7040   8.5466   34.290   14.377   28.639   15.637 -0.000000 0.000000  0.04 
1 1 1   12    0   11 o  844.536   13.488  4858.04  144.108  270.000  4973.70  177.958  4637.69  245.617  859.960   15.439  829.112   22.122 -0.000000 0.000000  1.00 
1 1 1   12    0   12 o  446.676   9.4560  1351.28   53.306   0.0000  1367.24   65.519  1320.04   91.680  450.920   10.847  442.432   15.492 -0.000000 0.000000  1.00 
1 1 1   12    0   13 o  113.987   8.6618   92.651   11.867  270.000   97.708   14.673   83.088   20.177  119.598   9.2754  108.376   14.631 -0.000000 0.000000  0.62 
1 1 1   12    0   14 o  628.248   11.154  2665.56   88.322  180.000  2631.43  152.939  2682.64  108.187  624.811   18.285  631.685   12.781 0.000000 0.000000  1.00 
1 1 1   12    0   15 o  384.331   8.9577  989.717   43.373   90.000  979.409   52.944  1010.75   75.634  381.577   10.362  387.086   14.615 -0.000000 0.000000  1.00 
1 1 1   12    0   16 o  272.207   6.7815  499.186   24.683   0.0000  514.284   34.979  484.211   34.835  276.338   9.4623  268.076   9.7169 -0.000000 0.000000  0.99 
1 1 1   12    0   17 o  269.104   8.3993  489.493   28.358   90.000  490.302   34.660  487.857   49.321  269.769   9.6064  268.440   13.781 0.000000 0.000000  0.26 
1 1 1   12    0   18 o  299.220   13.808  605.331   55.148   0.0000  605.331   55.148   0.0000   0.0000  299.220   13.808  299.220   13.808 0.000000 0.000000  0.78 
1 1 1   12    0   19 o   94.373   9.2815   62.420   10.555   90.000   60.646   13.080   65.732   17.871   93.200   10.847   95.546   15.064 -0.000000 0.000000  0.81 
1 1 1   12    0   20 o  201.365   6.7997  274.055   18.268   0.0000  272.457   25.965  275.622   25.708  200.768   9.6935  201.963   9.5384 0.000000 0.000000  0.85 
1 1 1   12    0   21 o  152.506   19.428  172.525   34.921  270.000  137.381   48.619  209.976   50.189  132.875   31.416  172.137   22.865 -0.000000 0.000000  0.80 
1 1 1   12    0   22 o  152.210   8.3840  159.043   16.024   0.0000  156.465   27.090  160.431   19.874  150.755   13.655  153.664   9.7322 -0.000000 0.000000  0.09 
1 1 1   12    0   23 o   17.569   8.1198  -6.4033   5.0796  270.000 -15.0442   6.7933   4.5545   7.6500   11.036   8.0293   24.101   14.116 -0.000000 0.000000  0.60 
1 1 1   12    0   24 o  111.873   32.827  118.666   47.673  360.000  121.939   82.769  117.042   58.318  110.130   50.865  113.617   41.511 0.000000 0.000000  0.52 
1 1 1   12    0   25 f  122.069   7.2550  102.196   11.685   90.000  102.605   16.583  101.793   16.469  122.313   10.275  121.825   10.245 0.000000 0.000000  0.24 
1 1 1   12    0   26 o  159.031   7.0102  171.970   14.808  360.000  178.804   20.879  165.054   21.004  162.300   9.6695  155.763   10.152 -0.000000 0.000000  0.54 
1 1 1   12    0   27 o  398.476   7.5446  1069.45   40.255  270.000  1049.35   56.788  1089.75   57.070  394.694   10.745  402.259   10.594 0.000000 0.000000  1.00 
1 1 1   12    0   28 o  186.780   6.8805  236.264   17.125  180.000  228.368   23.987  244.473   24.458  183.558   9.8066  190.002   9.6538 -0.000000 0.000000  0.21 
1 1 1   12    0   29 o  332.051   7.1691  743.262   31.859  ?   729.441   44.812  757.388   45.304  328.915   10.180  335.188   10.098 -0.000000 0.000000     ? 
1 1 1   12    0   30 o   47.277   13.889   21.824   8.7936  ?    23.542   10.248   17.025   17.124   52.780   16.502   41.773   22.346 -0.000000 0.000000     ? 
1 1 1   12    0   31 o   66.225   13.584   39.892   9.9709  ?    44.091   11.723   28.909   18.959   78.308   11.998   54.142   24.375 -0.000000 0.000000     ? 
1 1 1   12    0   32 o  108.852   7.6754   82.112   10.946  ?    85.295   15.650   79.064   15.314  111.013   10.741  106.691   10.967 0.000000 0.000000     ? 
1 1 1   12    0   33 f   80.913   13.286   58.642   11.246  ?    70.397   13.801   35.407   19.402  100.605   10.488   61.221   24.414 0.000000 0.000000     ? 
1 1 1   12    0   34 o  104.105   9.6563   76.571   11.995  ?    78.084   20.743   75.811   14.703  103.811   16.036  104.398   10.762 0.000000 0.000000     ? 
1 1 1   12    0   35 o  141.164   9.1826  144.178   15.519  ?   122.201   26.627  155.485   19.099  131.361   15.706  150.967   9.5185 0.000000 0.000000     ? 
1 1 1   12    0   36 o  162.497   7.0070  180.063   15.136  ?   173.880   21.110  186.606   21.715  159.585   9.9506  165.409   9.8680 -0.000000 0.000000     ? 
1 1 1   12    0   37 o   21.526   9.7636   0.4870   6.3697  ?    0.5275   8.6296   0.4386   9.4411   21.102   13.518   21.950   14.092 0.000000 0.000000     ? 
1 1 1   12    0   38 o  231.443   6.9909  364.150   21.607  ?   372.706   30.965  356.031   30.164  234.100   9.9019  228.785   9.8714 0.000000 0.000000     ? 
1 1 1   12    0   39 o   33.361   12.070   10.893   6.8887  ?    8.2981   9.2145   14.180   10.372   29.347   16.158   37.376   17.935 -0.000000 0.000000     ? 
1 1 1   12    0   40 o  137.903   7.3994  131.107   13.487  ?   140.266   19.547  122.785   18.633  142.612   10.344  133.194   10.583 0.000000 0.000000     ? 
1 1 1   12    0   41 o   69.597   11.091   38.038   8.9897  ?    40.550   12.369   35.226   13.088   73.330   14.076   65.865   17.144 -0.000000 0.000000     ? 
1 1 1   12    0   42 o   67.360   11.174   37.505   8.6128  ?    26.681   12.574   47.073   11.822   54.071   19.083   80.649   11.632 0.000000 0.000000     ? 
1 1 1   12    0   43 o   20.957   9.3673   0.8036   5.8578  ?   -3.5703   8.9060   4.1386   7.7767   18.515   12.472   23.399   13.980 0.000000 0.000000     ? 
1 1 1   12    0   44 o   34.447   12.491   12.279   8.6265  ?   -4.2174   17.498   17.575   9.9151   26.581   17.775   42.313   17.553 0.000000 0.000000     ? 
1 1 1   12    0   45 o  168.487   8.8192  197.590   18.784  ?   207.628   31.901  192.264   23.239  170.619   14.164  166.356   10.511 0.000000 0.000000     ? 
1 1 1   12    0   46 o   34.501   13.612   7.6750   10.376  ?    23.033   16.101  -3.2324   13.569   45.617   22.281   23.384   15.642 -0.000000 0.000000     ? 
1 1 1   12    0   47 o   42.968   13.359   19.223   8.0515  ?    19.025   11.096   19.444   11.701   42.895   18.636   43.041   19.146 -0.000000 0.000000     ? 
1 1 1   12    0   48 o   22.513   10.171   0.9352   7.1454  ?   -6.6819   12.135   4.9780   8.8406   20.287   13.909   24.740   14.843 0.000000 0.000000     ? 
1 1 1   12    0   49 o   24.075   10.716   2.5454   7.4467  ?    6.2846   10.485  -1.2597   10.578   26.857   16.139   21.293   14.103 -0.000000 0.000000     ? 
1 1 1   12    0   50 o   26.104   10.622   0.7618   6.5793  ?   -7.3139   8.2322   15.040   10.946   15.435   10.787   36.772   18.301 -0.000000 0.000000     ? 
1 1 1   12    0   51 o   29.272   11.091   5.7319   7.2690  ?   -4.8978   9.9388   17.957   10.659   18.348   12.582   40.196   18.268 -0.000000 0.000000     ? 
1 1 1   12    0   52 f   19.595   9.2666  -1.5197   6.6547  ?   -0.7368   10.076  -2.1253   8.8626   20.618   13.692   18.573   12.490 0.000000 0.000000     ? 
1 1 1   12    0   53 o   16.922   8.2936  -6.1567   6.4229  ?   -2.5799   9.5274  -9.1366   8.6962   18.872   12.768   14.971   10.588 0.000000 0.000000     ? 
1 1 1   12    0   54 o   53.700   13.930   31.285   9.4917  ?    24.993   12.764   39.069   14.196   45.174   19.995   62.225   19.402 -0.000000 0.000000     ? 
1 1 1   12    1    0 o  716.915   9.7460  3456.83   93.636  360.000  3491.73  132.951  3422.47  131.898  720.512   13.768  713.318   13.797 -0.000000 0.000000  1.00 
1 1 1   12    1    1 o  478.880   5.5459  1539.67   35.619   36.000  1568.95   50.585  1510.87   50.163  483.399   7.8018  474.361   7.8840 9.037781 11.09172  0.97 
1 1 1   12    1    2 o  551.273   7.2198  2031.02   50.336  188.400  2075.19   87.612  2009.25   61.500  555.548   11.757  546.997   8.3823 8.550903 14.43958  0.98 
1 1 1   12    1    3 o  238.458   5.7316  390.254   17.147  299.700  357.199   29.448  407.211   21.092  230.595   9.5210  246.321   6.3840 -15.72626 11.46317  0.82 
1 1 1   12    1    4 o  398.100   6.6751  1067.84   34.906  274.600  1048.02   54.998  1081.20   45.170  394.932   10.382  401.267   8.3925 -6.335449 13.35027  0.73 
1 1 1   12    1    5 o  393.995   6.2868  1039.97   31.358   38.000  1049.99   54.315  1034.97   38.405  395.327   10.243  392.662   7.2920 2.665405 12.57362  0.93 
1 1 1   12    1    6 o  295.048   4.7733  584.312   18.883  301.500  563.627   26.622  605.259   26.789  289.788   6.8490  300.307   6.6506 -10.51846 9.546694  0.93 
1 1 1   12    1    7 o  573.745   6.0531  2210.19   46.580  206.300  2184.81   65.709  2235.84   66.042  570.432   8.5880  577.059   8.5325 -6.627136 12.10611  0.97 
1 1 1   12    1    8 o  143.171   4.4893  137.608   8.6144  211.300  144.224   12.207  131.045   12.158  146.602   6.2078  139.740   6.4868 6.862350 8.978624  0.52 
1 1 1   12    1    9 o  527.186   6.7110  1866.47   47.453   47.800  1848.19   66.961  1884.91   67.257  524.592   9.5165  529.781   9.4649 -5.189453 13.42197  0.98 
1 1 1   12    1   10 o  380.985   5.1286  974.238   26.208  102.100  979.451   37.099  969.045   37.027  382.003   7.2406  379.967   7.2653 2.035706 10.25721  0.95 
1 1 1   12    1   11 o  495.093   6.1176  1647.06   40.200  266.600  1637.03   61.360  1654.60   53.209  493.730   9.2656  496.457   7.9906 -2.727448 12.23519  0.94 
1 1 1   12    1   12 o  375.411   5.5434  950.168   27.592   33.200  917.491   41.949  975.084   36.631  369.668   8.4603  381.154   7.1651 -11.48599 11.08674  0.97 
1 1 1   12    1   13 o  472.393   6.4224  1498.45   40.692  117.900  1511.65   57.667  1485.36   57.429  474.465   9.0615  470.320   9.1037 4.145203 12.84472  0.98 
1 1 1   12    1   14 o  382.948   6.6342  984.034   33.413   88.200  980.913   43.168  988.699   52.771  382.240   8.4198  383.655   10.255 -1.415253 13.26850  0.95 
1 1 1   12    1   15 o  194.378   4.9634  253.262   12.809  185.500  255.773   19.605  251.392   16.919  195.208   7.4876  193.549   6.5173 1.659424 9.926735  0.85 
1 1 1   12    1   16 o  244.523   5.7087  391.742   17.688   93.700  430.509   31.171  373.332   21.481  253.194   9.1785  235.853   6.7904 17.34105 11.41730  0.85 
1 1 1   12    1   17 o  321.695   5.6978  694.670   24.580   39.200  715.314   35.014  674.610   34.514  326.409   7.9975  316.981   8.1179 9.428253 11.39557  0.92 
1 1 1   12    1   18 o  425.374   8.3498  1196.25   38.273  274.200  1182.69   42.740  1251.14   85.993  419.715   7.5919  431.034   14.874 -11.31924 16.69953  0.96 
1 1 1   12    1   19 f  313.570   5.3300  661.480   22.185  237.600  669.705   29.437  650.666   33.753  315.857   6.9484  311.283   8.0842 4.574005 10.65994  0.90 
1 1 1   12    1   20 o  128.037   6.6705  110.261   11.436  336.100  117.847   16.179  102.686   16.166  132.451   9.1067  123.623   9.7494 8.828445 13.34104  0.87 
1 1 1   12    1   21 o  210.179   5.4524  296.673   15.341  348.600  321.749   21.903  272.527   21.493  218.906   7.4596  201.451   7.9542 17.45506 10.90479  0.82 
1 1 1   12    1   22 o  227.392   5.4769  347.327   16.699  160.000  358.211   23.653  336.510   23.579  230.949   7.6357  223.835   7.8537 7.114120 10.95371  0.72 
1 1 1   12    1   23 o  280.201   5.2437  526.415   19.526  322.500  520.845   25.851  533.815   29.796  278.505   6.9201  281.898   7.8803 -3.393463 10.48749  0.91 
1 1 1   12    1   24 o  267.302   7.0762  493.392   23.646   34.600  518.955   29.068  443.378   40.659  277.952   7.7969  256.651   11.811 21.30096 14.15237  0.94 
1 1 1   12    1   25 o  174.486   4.8345  204.484   11.314   42.500  205.554   16.050  203.426   15.953  174.939   6.8401  174.032   6.8340 0.9076385 9.669044  0.75 
1 1 1   12    1   26 o  134.084   5.0112  120.754   9.0107  122.800  124.226   12.828  117.373   12.660  135.988   7.0330  132.180   7.1405 3.807739 10.02244  0.45 
1 1 1   12    1   27 o  450.824   5.5335  1366.24   33.460   1.2000  1365.52   47.330  1366.95   47.309  450.705   7.8293  450.942   7.8217 -0.2362976 11.06694  0.96 
1 1 1   12    1   28 o  177.637   4.8132  212.048   11.468  274.500  213.729   16.277  210.392   16.160  178.336   6.8048  176.938   6.8090 1.397614 9.626426  0.74 
1 1 1   12    1   29 o  126.896   5.0231  108.264   8.5492  ?   108.940   12.056  107.580   12.125  127.296   7.0609  126.495   7.1464 0.8008118 10.04626     ? 
1 1 1   12    1   30 o  289.436   5.3433  563.306   20.522  ?   560.674   27.083  566.854   31.448  288.714   6.9937  290.158   8.0804 -1.443817 10.68669     ? 
1 1 1   12    1   31 o  119.556   5.6239   97.766   8.8502  ?    86.760   13.411  106.257   11.780  113.444   8.8134  125.667   6.9885 -12.22281 11.24788     ? 
1 1 1   12    1   32 o  243.209   5.2807  397.817   17.035  ?   402.168   26.176  394.620   22.436  244.286   7.9888  242.131   6.9081 2.154846 10.56138     ? 
1 1 1   12    1   33 o  175.802   5.2996  208.908   12.346  ?   212.047   16.317  204.704   18.883  177.426   6.8566  174.178   8.0827 3.247681 10.59925     ? 
1 1 1   12    1   34 o   78.287   6.1404   41.144   6.4177  ?    38.699   8.5855   44.241   9.6613   75.684   8.4574   80.890   8.9046 -5.205833 12.28089     ? 
1 1 1   12    1   35 o  191.107   5.2149  246.610   13.252  ?   246.070   20.090  247.027   17.632  190.839   7.8486  191.376   6.8689 -0.5368347 10.42986     ? 
1 1 1   12    1   36 o  116.692   6.4586   92.448   9.9465  ?    91.706   15.478   92.970   12.982  116.176   9.9330  117.209   8.2576 -1.033051 12.91710     ? 
1 1 1   12    1   37 o   88.933   6.1620   53.758   7.2910  ?    54.373   9.7461   52.976   10.987   89.582   8.1113   88.285   9.2783 1.296265 12.32396     ? 
1 1 1   12    1   38 o   99.961   6.0599   69.867   7.8822  ?    80.664   10.544   56.189   11.867  109.162   7.2013   90.759   9.7485 18.40318 12.11987     ? 
1 1 1   12    1   39 o   99.764   5.5844   67.610   7.4473  ?    75.239   10.689   60.413   10.382  105.285   7.5693   94.243   8.2127 11.04134 11.16884     ? 
1 1 1   12    1   40 o  197.540   5.6459  263.812   14.838  ?   251.327   19.586  280.630   22.732  192.238   7.5959  202.842   8.3552 -10.60327 11.29187     ? 
1 1 1   12    1   41 o   60.759   7.1830   26.180   5.5847  ?    19.391   7.8559   33.116   7.9406   51.906   11.578   69.613   8.5043 -17.70680 14.36591     ? 
1 1 1   12    1   42 o   50.546   7.8733   18.444   5.1958  ?    17.343   7.3373   19.552   7.3586   48.946   11.390   52.146   10.873 -3.200127 15.74662     ? 
1 1 1   12    1   43 o   31.263   7.6618   3.3024   4.9076  ?    12.197   6.6996  -6.9971   7.2092   41.221   11.618   21.305   9.9914 19.91573 15.32351     ? 
1 1 1   12    1   44 o  101.559   6.5148   71.588   8.8517  ?    76.519   12.433   66.518   12.605  105.253   8.8067   97.866   9.6028 7.386940 13.02968     ? 
1 1 1   12    1   45 o  132.497   5.6919  119.586   10.025  ?   132.386   15.488  110.358   13.151  138.384   8.3443  126.611   7.7437 11.77376 11.38385     ? 
1 1 1   12    1   46 o   72.206   8.2611   40.643   7.2358  ?    50.194   9.4487   27.099   11.252   84.999   8.2877   59.413   14.293 25.58533 16.52228     ? 
1 1 1   12    1   47 f  110.393   5.9797   83.967   8.7659  ?    69.517   11.697  102.481   13.240   99.551   8.7598  121.234   8.1421 -21.68247 11.95947     ? 
1 1 1   12    1   48 o   33.565   8.9467   6.7691   5.4903  ?    6.8348   7.7256   6.7019   7.8039   33.606   12.631   33.525   12.674 0.8094788E-01 17.89340     ? 
1 1 1   12    1   49 o   30.906   8.6272   4.9742   5.2595  ?    5.2015   7.8334   4.7876   7.0971   31.544   12.483   30.268   11.912 1.275314 17.25447     ? 
1 1 1   12    1   50 o   62.017   8.2309   28.512   6.6059  ?    18.835   8.8569   40.645   9.9170   48.927   13.194   75.107   9.8441 -26.17993 16.46182     ? 
1 1 1   12    1   51 o   34.800   8.2914   7.9470   5.1258  ?    15.180   7.4029   1.2859   7.1043   43.481   12.198   26.118   11.234 17.36288 16.58275     ? 
1 1 1   12    1   52 o   28.056   8.1477   3.6027   4.9285  ?    4.8638   7.1011   2.4306   6.8458   29.460   11.810   26.653   11.228 2.806164 16.29537     ? 
1 1 1   12    1   53 f   35.030   8.4359   8.7145   5.3004  ?    1.8769   7.4580   15.693   7.5343   26.675   11.492   43.385   12.353 -16.70986 16.87186     ? 
1 1 1   12    1   54 o   32.018   8.9083   7.9137   5.6336  ?    6.8268   8.1596   8.9037   7.7875   30.988   12.576   33.048   12.620 -2.060013 17.81668     ? 
1 1 1   12    2    0 o  598.825   8.7609  2410.92   70.291  180.000  2358.92   98.726  2464.38  100.101  592.263   12.440  605.388   12.339 0.000000 0.000000  1.00 
1 1 1   12    2    1 o  364.969   5.0147  894.141   24.548  267.400  896.782   34.739  891.508   34.695  365.508   7.0859  364.431   7.0978 1.076935 10.02938  0.97 
1 1 1   12    2    2 f  154.699   4.4318  160.611   9.1958  180.200  160.470   12.999  160.752   13.011  154.631   6.2675  154.766   6.2675 -0.1358490 8.863603  0.86 
1 1 1   12    2    3 o  314.713   5.2292  667.310   21.829   14.700  682.196   28.981  647.791   33.186  318.809   6.7773  310.617   7.9653 8.191498 10.45841  0.89 
1 1 1   12    2    4 o  593.909   7.1146  2369.69   56.676   66.500  2373.20   80.161  2366.18   80.142  594.350   10.055  593.469   10.068 0.8809814 14.22929  0.98 
1 1 1   12    2    5 o  569.274   6.5243  2181.29   49.305  248.300  2211.39   65.463  2141.83   74.953  573.883   8.5044  564.665   9.8964 9.218201 13.04852  0.98 
1 1 1   12    2    6 f  297.266   5.2002  597.076   20.477  226.500  621.070   27.235  565.870   31.059  304.205   6.6748  290.327   7.9759 13.87811 10.40037  0.97 
1 1 1   12    2    7 o  180.275   4.8440  218.395   11.599  225.700  220.171   15.400  216.068   17.631  181.132   6.3388  179.417   7.3264 1.714539 9.688016  0.84 
1 1 1   12    2    8 o  158.516   4.4762  168.620   9.5170  141.200  168.371   13.476  168.869   13.442  158.398   6.3429  158.633   6.3176 -0.2341614 8.952369  0.65 
1 1 1   12    2    9 o  321.879   4.8818  695.330   21.075  134.200  707.495   29.892  683.308   29.717  324.680   6.8640  319.079   6.9436 5.600769 9.763625  0.94 
1 1 1   12    2   10 o  497.188   6.1086  1658.06   40.329  291.900  1671.61   61.663  1647.93   53.311  498.921   9.2145  495.454   8.0221 3.466522 12.21724  0.96 
1 1 1   12    2   11 o  418.830   6.4524  1175.51   34.215   2.9000  1185.44   59.237  1170.54   41.914  420.065   10.514  417.595   7.4830 2.470520 12.90474  0.93 
1 1 1   12    2   12 o  247.057   5.3983  409.662   17.884  124.500  396.255   25.140  423.397   25.445  242.962   7.7145  251.151   7.5535 -8.188263 10.79665  0.80 
1 1 1   12    2   13 o  244.707   5.3862  401.889   17.672  218.000  386.662   24.824  417.535   25.164  240.005   7.7113  249.409   7.5222 -9.403381 10.77250  0.95 
1 1 1   12    2   14 o  384.234   5.1580  990.901   26.583  193.000  986.906   37.563  994.907   37.624  383.458   7.3033  385.010   7.2857 -1.551910 10.31600  0.93 
1 1 1   12    2   15 o  118.942   5.4348   95.019   8.6652   4.3000   91.821   12.311   98.158   12.198  116.956   7.8479  120.929   7.5205 -3.972977 10.86957  0.87 
1 1 1   12    2   16 o  306.322   6.3120  630.406   25.360  165.700  628.628   40.297  631.572   32.633  305.922   9.8207  306.721   7.9322 -0.7985840 12.62397  0.90 
1 1 1   12    2   17 o  261.452   5.1576  459.883   17.899  211.900  466.203   23.757  451.587   27.222  263.553   6.7206  259.352   7.8254 4.200745 10.31514  0.82 
1 1 1   12    2   18 o  377.147   6.6469  953.094   32.949   52.300  943.539   42.448  967.578   52.263  374.835   8.4430  379.458   10.268 -4.622772 13.29374  0.95 
1 1 1   12    2   19 o  511.894   7.4538  1751.29   50.119  341.300  1713.94   64.322  1809.00   79.961  505.091   9.4944  518.697   11.493 -13.60562 14.90761  0.97 
1 1 1   12    2   20 o  526.097   6.3431  1860.06   44.281  260.400  1853.17   67.691  1865.21   58.547  525.183   9.6094  527.011   8.2824 -1.828491 12.68615  0.92 
1 1 1   12    2   21 o  230.903   5.9020  361.812   17.184  178.100  347.042   29.606  369.316   21.103  227.252   9.7130  234.555   6.7076 -7.302643 11.80397  0.93 
1 1 1   12    2   22 o  621.348   6.9192  2600.46   57.073   36.500  2558.49   86.806  2632.42   75.746  616.812   10.492  625.883   9.0228 -9.070923 13.83836  0.98 
1 1 1   12    2   23 o  335.183   5.8215  754.815   26.167  184.300  775.269   37.118  734.606   36.894  339.704   8.1463  330.663   8.3185 9.040894 11.64301  0.96 
1 1 1   12    2   24 o  184.341   5.5298  228.337   13.663  329.300  239.271   19.378  217.528   19.267  188.737   7.6547  179.945   7.9826 8.792313 11.05967  0.28 
1 1 1   12    2   25 o  246.111   5.1881  407.465   16.971  132.700  410.977   22.586  402.912   25.720  247.360   6.8075  244.861   7.8311 2.499695 10.37629  0.94 
1 1 1   12    2   26 o  288.893   5.2984  560.882   20.340  349.000  561.554   27.001  560.000   30.929  289.131   6.9624  288.656   7.9884 0.4747009 10.59671  0.95 
1 1 1   12    2   27 o  290.941   5.3261  569.739   20.580  102.200  574.653   27.324  563.298   31.286  292.440   6.9659  289.442   8.0588 2.997986 10.65214  0.90 
1 1 1   12    2   28 o  302.276   5.3453  614.305   21.470  150.800  614.148   28.486  614.512   32.669  302.283   7.0259  302.269   8.0577 0.1443481E-01 10.69064  0.89 
1 1 1   12    2   29 o  229.406   4.8476  353.797   14.915  ?   359.655   21.099  347.946   21.086  231.308   6.8006  227.503   6.9099 3.804916 9.695125     ? 
1 1 1   12    2   30 o  177.674   5.1930  211.795   12.265  ?   207.969   16.226  216.895   18.734  175.843   6.8797  179.505   7.7807 -3.661499 10.38607     ? 
1 1 1   12    2   31 o   69.782   7.3678   32.244   6.5601  ?    34.997   11.360   30.867   8.0354   71.900   11.779   67.663   8.8539 4.237839 14.73569     ? 
1 1 1   12    2   32 o   54.059   8.1423   20.656   5.7069  ?    17.959   9.0605   22.430   7.3475   50.489   13.222   57.629   9.5055 -7.140091 16.28463     ? 
1 1 1   12    2   33 o  108.978   6.4012   80.313   8.8235  ?    80.413   10.817   80.116   15.253  109.219   7.3838  108.737   10.458 0.4818344 12.80233     ? 
1 1 1   12    2   34 o  149.117   4.9128  149.893   9.8229  ?   145.067   13.859  154.765   13.924  146.694   7.0437  151.540   6.8504 -4.845291 9.825625     ? 
1 1 1   12    2   35 o   40.393   8.4800   11.324   4.9257  ?    10.538   7.3417   11.967   6.6427   39.473   12.427   41.314   11.542 -1.841141 16.95997     ? 
1 1 1   12    2   36 o  181.635   5.2491  223.866   12.642  ?   216.127   19.207  229.782   16.792  178.742   8.0114  184.527   6.7847 -5.785095 10.49829     ? 
1 1 1   12    2   37 o  163.918   5.2686  181.073   11.509  ?   175.865   15.330  187.798   17.421  161.296   7.0860  166.540   7.7987 -5.243851 10.53711     ? 
1 1 1   12    2   38 o  227.027   5.3145  350.140   16.019  ?   355.884   21.301  342.662   24.305  229.352   6.9243  224.702   8.0642 4.650009 10.62903     ? 
1 1 1   12    2   39 o   35.493   8.2900   7.9744   4.7916  ?    4.1353   6.8082   11.743   6.7449   30.228   11.733   40.757   11.715 -10.52927 16.57997     ? 
1 1 1   12    2   40 o   71.420   7.4569   35.852   6.8793  ?    29.468   9.7258   42.245   9.7317   64.298   11.709   78.542   9.2376 -14.24442 14.91390     ? 
1 1 1   12    2   41 o  106.399   5.7157   76.255   8.1021  ?    86.294   12.356   68.682   10.731  112.440   8.1926  100.358   7.9721 12.08215 11.43130     ? 
1 1 1   12    2   42 o  128.872   5.1926  113.256   8.9673  ?   119.845   12.780  106.865   12.586  132.611   7.1849  125.134   7.4986 7.476250 10.38515     ? 
1 1 1   12    2   43 o  117.720   5.7420   94.760   8.9717  ?    94.475   11.860   95.140   13.718  117.681   7.5137  117.760   8.6847 -0.7930756E-01 11.48393     ? 
1 1 1   12    2   44 o   84.349   6.5305   49.329   7.2903  ?    49.244   11.243   49.391   9.5767   84.059   9.9714   84.639   8.4357 -0.5801773 13.06094     ? 
1 1 1   12    2   45 o   90.335   6.5016   55.887   7.7440  ?    61.562   12.343   52.203   9.9448   93.833   9.8072   86.837   8.5383 6.996552 13.00316     ? 
1 1 1   12    2   46 o   43.025   9.4209   11.865   6.0229  ?    6.8466   7.4730   21.167   10.174   33.548   12.459   52.501   14.134 -18.95313 18.84173     ? 
1 1 1   12    2   47 o   58.758   7.8074   25.579   5.9302  ?    34.171   8.4965   17.416   8.2809   69.680   9.0909   47.836   12.695 21.84469 15.61470     ? 
1 1 1   12    2   48 f   55.340   8.5220   22.562   6.1208  ?    27.879   9.3887   18.632   8.0719   61.080   11.888   49.601   12.214 11.47936 17.04401     ? 
1 1 1   12    2   49 o   26.376   7.7319   1.3525   4.7676  ?   -4.0191   7.3811   5.1980   6.2451   22.954   10.535   29.798   11.320 -6.844294 15.46388     ? 
1 1 1   12    2   50 o   40.437   9.2939   12.405   5.7763  ?    11.048   7.9148   13.952   8.4490   38.477   12.956   42.398   13.328 -3.920513 18.58772     ? 
1 1 1   12    2   51 o   20.210   6.6103  -4.0159   4.2563  ?   -1.7608   6.1189  -6.1298   5.9244   21.909   9.8719   18.511   8.7937 3.398136 13.22053     ? 
1 1 1   12    2   52 o   34.493   9.1626   8.3546   5.6985  ?    6.2567   7.4241   11.363   8.8905   31.226   12.215   37.759   13.660 -6.532131 18.32525     ? 
1 1 1   12    2   53 o   46.234   9.4188   18.625   6.2982  ?    21.839   8.5114   14.735   9.3633   51.202   12.502   41.265   14.091 9.937508 18.83759     ? 
1 1 1   12    2   54 o   24.795   7.8286   0.3892   5.3002  ?    1.4510   7.7403  -0.5482   7.2727   25.836   11.405   23.754   10.727 2.082392 15.65725     ? 
1 1 1   12    3    0 o  251.841   6.5651  427.366   22.106  180.000  436.410   31.412  418.492   31.114  254.499   9.2295  249.184   9.3391 -0.000000 0.000000  0.99 
1 1 1   12    3    1 o  812.917   7.4919  4440.56   81.689  217.700  4434.13  115.494  4446.99  115.558  812.328   10.600  813.507   10.590 -1.178406 14.98387  0.99 
1 1 1   12    3    2 o  218.207   4.5288  319.557   13.251  227.100  329.357   18.805  309.889   18.676  221.532   6.3286  214.882   6.4799 6.650650 9.057626  0.60 
1 1 1   12    3    3 o  392.678   5.1378  1035.01   27.060  299.500  1042.87   38.368  1027.23   38.170  394.161   7.2572  391.194   7.2746 2.967194 10.27554  0.97 
1 1 1   12    3    4 o  219.199   4.8962  322.784   14.241  279.200  320.438   21.751  324.544   18.841  218.488   7.4222  219.909   6.3876 -1.421356 9.792378  0.89 
1 1 1   12    3    5 o  234.194   4.5900  368.043   14.414  159.300  381.158   20.503  355.230   20.266  238.320   6.4142  230.068   6.5674 8.252075 9.180037  0.93 
1 1 1   12    3    6 o  254.972   5.0280  438.009   16.992  246.700  424.977   25.900  447.858   22.515  251.613   7.6745  258.332   6.4980 -6.718704 10.05591  0.90 
1 1 1   12    3    7 o  189.501   4.4956  241.017   11.425   59.400  237.137   16.194  244.862   16.122  187.981   6.4225  191.020   6.2922 -3.039749 8.991160  0.75 
1 1 1   12    3    8 o  574.835   6.5532  2220.49   50.015   26.800  2208.52   76.248  2229.53   66.262  573.420   9.9136  576.251   8.5730 -2.830750 13.10634  0.86 
1 1 1   12    3    9 o  361.659   5.0360  877.885   24.429   86.600  884.297   34.580  871.497   34.515  362.978   7.1027  360.340   7.1413 2.638123 10.07202  0.93 
1 1 1   12    3   10 o  286.745   5.4963  551.965   21.139  135.300  555.549   29.851  548.360   29.938  287.680   7.7362  285.810   7.8094 1.870056 10.99254  0.90 
1 1 1   12    3   11 o  492.421   7.3032  1629.98   47.231   35.500  1634.29   60.940  1623.50   74.742  493.321   9.2098  491.522   11.337 1.798859 14.60641  0.97 
1 1 1   12    3   12 f  207.450   5.6554  290.108   14.802  155.600  292.495   18.127  285.330   25.644  208.772   6.4732  206.129   9.2753 2.643005 11.31073  0.83 
1 1 1   12    3   13 o  164.380   5.3093  181.364   11.705  144.800  178.333   16.504  184.432   16.603  162.997   7.5490  165.763   7.4677 -2.765549 10.61852  0.93 
1 1 1   12    3   14 o  293.245   6.1576  570.178   23.796  345.500  541.235   30.573  614.657   37.900  283.947   8.0273  302.543   9.3396 -18.59616 12.31528  0.94 
1 1 1   12    3   15 o  490.432   7.2916  1613.83   47.010  356.600  1606.34   60.658  1625.10   74.386  489.087   9.2465  491.777   11.277 -2.690552 14.58325  0.96 
1 1 1   12    3   16 o  711.967   6.8914  3404.77   65.809   71.400  3434.50   93.321  3375.36   92.817  715.060   9.7300  708.873   9.7619 6.187012 13.78286  0.98 
1 1 1   12    3   17 o  236.667   5.7439  373.851   17.224  236.200  382.867   29.887  369.368   21.075  238.745   9.3331  234.588   6.6980 4.156952 11.48781  0.90 
1 1 1   12    3   18 o  182.788   5.4106  224.600   13.221   40.200  202.036   18.574  247.777   18.824  173.461   7.9833  192.115   7.3052 -18.65411 10.82122  0.81 
1 1 1   12    3   19 o   43.076   8.1396   12.910   5.0267  175.900   18.030   6.9688   7.3572   7.2576   50.856   10.562   35.295   12.388 15.56064 16.27926  0.46 
1 1 1   12    3   20 o  828.924   8.2677  4637.00   91.035  321.700  4498.10  137.553  4745.25  121.433  817.668   12.542  840.180   10.776 -22.51263 16.53531  0.99 
1 1 1   12    3   21 o  244.604   5.1366  398.892   16.727  276.200  380.066   22.130  423.983   25.547  237.932   6.9342  251.277   7.5800 -13.34482 10.27328  0.87 
1 1 1   12    3   22 o  369.209   5.5890  917.891   27.378  277.300  900.019   41.697  931.435   36.298  365.997   8.4938  372.422   7.2665 -6.425079 11.17801  0.96 
1 1 1   12    3   23 o  233.599   5.1561  366.809   15.991  337.200  364.039   24.372  368.903   21.189  232.801   7.8052  234.398   6.7395 -1.596985 10.31222  0.58 
1 1 1   12    3   24 o  187.418   5.2270  236.749   12.973  187.700  241.332   17.132  230.589   19.862  189.576   6.7374  185.260   7.9933 4.315674 10.45392  0.89 
1 1 1   12    3   25 o  337.162   6.1877  767.505   26.424  131.700  774.059   32.491  754.701   45.414  339.443   7.1362  334.882   10.111 4.560883 12.37531  0.95 
1 1 1   12    3   26 o  410.742   5.3544  1133.59   29.497  318.800  1150.04   41.879  1117.40   41.554  413.701   7.5472  407.783   7.5973 5.917786 10.70882  0.95 
1 1 1   12    3   27 o  344.214   5.1004  796.324   23.548  284.600  796.493   33.336  796.155   33.269  344.250   7.2197  344.178   7.2065 0.7177734E-01 10.20089  0.89 
1 1 1   12    3   28 f  157.108   4.8899  165.893   10.304  189.900  166.125   14.538  165.658   14.607  157.220   6.8941  156.997   6.9365 0.2235565 9.779781  0.88 
1 1 1   12    3   29 o   67.432   6.9616   30.540   6.2517  ?    29.765   8.3117   31.550   9.4869   66.468   9.3229   68.396   10.341 -1.928200 13.92322     ? 
1 1 1   12    3   30 o  227.658   6.2080  345.982   18.614  ?   366.133   29.599  332.800   23.940  233.000   9.4711  222.316   8.0284 10.68457 12.41598     ? 
1 1 1   12    3   31 o  286.850   6.2120  562.344   22.278  ?   533.467   38.882  576.459   27.183  281.004   10.316  292.697   6.9239 -11.69244 12.42409     ? 
1 1 1   12    3   32 o   88.416   9.8238   53.216   9.2024  ?    55.718   20.172   52.559   10.341   88.578   17.598   88.254   8.7360 0.3241119 19.64750     ? 
1 1 1   12    3   33 o   38.327   9.4900   8.8458   5.9177  ?    8.5527   7.5848   9.3018   9.4603   36.995   12.682   39.658   14.121 -2.662884 18.98002     ? 
1 1 1   12    3   34 o   36.601   9.3778   6.0976   6.3882  ?    12.981   9.1568  -0.4288   8.9165   43.835   13.887   29.367   12.607 14.46870 18.75559     ? 
1 1 1   12    3   35 f   54.977   7.6591   22.025   5.4144  ?    15.240   8.2021   27.265   7.2081   46.472   12.766   63.481   8.4655 -17.00896 15.31815     ? 
1 1 1   12    3   36 o   73.391   6.0951   36.673   5.9577  ?    31.776   8.4386   41.540   8.4123   68.430   9.1939   78.352   8.0046 -9.921844 12.19024     ? 
1 1 1   12    3   37 o  135.043   5.4537  123.975   9.7843  ?   119.528   14.743  127.475   13.080  132.773   8.2786  137.313   7.1018 -4.540512 10.90739     ? 
1 1 1   12    3   38 o   51.110   8.2294   18.493   5.5054  ?    20.939   8.1893   16.475   7.4365   54.204   11.613   48.015   11.663 6.189526 16.45878     ? 
1 1 1   12    3   39 o   25.701   7.6769   0.5288   4.4536  ?   -0.0131   5.7186   1.3641   7.1000   23.726   10.138   27.676   11.531 -3.949717 15.35388     ? 
1 1 1   12    3   40 o  131.103   5.1181  116.859   8.9942  ?   112.622   12.765  121.035   12.675  128.705   7.3945  133.501   7.0783 -4.796829 10.23625     ? 
1 1 1   12    3   41 o   26.683   7.4480   1.9401   4.1682  ?    5.8151   5.9201  -1.8693   5.8696   31.145   11.162   22.221   9.8641 8.923817 14.89603     ? 
1 1 1   12    3   42 o  142.026   5.4423  138.298   10.282  ?   142.248   13.808  133.382   15.403  144.495   7.1246  139.556   8.2289 4.939011 10.88456     ? 
1 1 1   12    3   43 o   85.591   6.3964   50.469   7.2815  ?    51.053   9.7272   49.725   10.982   86.301   8.4033   84.880   9.6458 1.420921 12.79281     ? 
1 1 1   12    3   44 o   30.372   8.1752   4.3607   4.9302  ?   -1.4082   7.8801   8.0713   6.3199   26.225   11.545   34.520   11.578 -8.294928 16.35036     ? 
1 1 1   12    3   45 o   37.868   9.3550   9.0077   5.7411  ?    12.738   9.3551   6.7539   7.2715   42.281   14.085   33.456   12.316 8.825100 18.71008     ? 
1 1 1   12    3   46 o   91.088   7.1375   58.083   8.3575  ?    56.410   10.379   61.168   14.095   89.902   8.6070   92.273   11.389 -2.370407 14.27509     ? 
1 1 1   12    3   47 o   25.525   7.6242   1.1198   4.4887  ?    0.5134   6.4810   1.6789   6.2228   25.160   10.773   25.891   10.792 -0.7310219 15.24846     ? 
1 1 1   12    3   48 o   82.528   6.6195   47.189   7.2432  ?    55.261   11.338   41.623   9.4147   88.265   9.5770   76.790   9.1406 11.47514 13.23896     ? 
1 1 1   12    3   49 o   26.837   7.7457   2.2494   4.6493  ?   -3.3640   7.6720   5.5073   5.8448   23.897   10.881   29.777   11.027 -5.880548 15.49141     ? 
1 1 1   12    3   50 o   35.490   7.8605   7.5486   5.2822  ?   -4.1278   7.8616   17.158   7.1319   23.629   10.855   47.352   11.372 -23.72260 15.72106     ? 
1 1 1   12    3   51 o   35.032   7.4394   5.8681   5.3834  ?    19.492   7.3339 -10.0497   7.9272   49.850   11.237   20.214   9.7522 29.63560 14.87885     ? 
1 1 1   12    3   52 o   32.912   8.6713   7.8708   5.1318  ?    7.3617   7.3023   8.3675   7.2134   32.318   12.250   33.505   12.276 -1.187023 17.34265     ? 
1 1 1   12    3   53 o   23.057   7.2656  -2.5270   4.8435  ?    3.3353   6.8475  -8.3969   6.8519   27.256   11.337   18.858   9.0900 8.398737 14.53128     ? 
1 1 1   12    3   54 o   22.274   7.1936  -2.4269   4.8422  ?    1.5844   7.1697  -5.7909   6.5659   25.249   11.066   19.300   9.1938 5.949196 14.38721     ? 
1 1 1   12    4    0 o  1139.36   13.688  8740.17  209.044   0.0000  8694.98  294.915  8785.80  296.358  1136.40   19.361  1142.32   19.355 0.000000 0.000000  1.00 
1 1 1   12    4    1 o  657.649   6.5250  2904.60   57.557  266.200  2917.49   81.502  2891.78   81.293  659.104   9.2191  656.193   9.2363 2.911621 13.04995  0.96 
1 1 1   12    4    2 f  297.563   5.1392  594.365   20.308   37.000  594.587   26.897  594.070   30.972  297.646   6.7373  297.480   7.7623 0.1653442 10.27835  0.91 
1 1 1   12    4    3 o  202.443   4.5094  274.990   12.237  104.300  288.226   17.439  262.149   17.177  207.243   6.2735  197.642   6.4794 9.601456 9.018798  0.97 
1 1 1   12    4    4 o  312.123   5.2196  656.342   21.598  258.400  637.242   32.904  670.802   28.629  308.096   7.9622  316.149   6.7513 -8.053680 10.43920  0.81 
1 1 1   12    4    5 o  162.645   4.7749  175.999   10.352  271.400  164.560   13.743  191.004   15.740  156.592   6.5430  168.698   6.9561 -12.10608 9.549732  0.87 
1 1 1   12    4    6 o  249.335   4.9946  417.957   16.521  160.300  412.370   25.215  422.161   21.869  247.857   7.5846  250.812   6.5008 -2.954941 9.989274  0.85 
1 1 1   12    4    7 o  475.317   5.5420  1516.40   35.328  355.500  1550.24   50.263  1483.35   49.666  480.560   7.7978  470.074   7.8772 10.48584 11.08409  0.97 
1 1 1   12    4    8 o  377.617   5.8809  957.219   29.783  135.500  936.513   41.885  978.394   42.357  373.485   8.3611  381.749   8.2723 -8.264221 11.76178  0.96 
1 1 1   12    4    9 o  720.150   7.4653  3477.44   71.350  272.800  3438.63   94.064  3530.02  109.494  715.515   9.8013  724.786   11.263 -9.271240 14.93051  0.98 
1 1 1   12    4   10 o  346.945   5.3822  805.873   24.797   88.800  793.368   32.713  822.763   38.017  343.810   7.0938  350.080   8.0964 -6.269745 10.76440  0.93 
1 1 1   12    4   11 o  525.223   8.1956  1853.89   57.736  127.500  1850.12   81.645  1857.66   81.657  524.688   11.601  525.758   11.579 -1.070190 16.39115  0.96 
1 1 1   12    4   12 o  631.675   6.9117  2681.70   57.982  153.100  2693.08   76.876  2666.69   88.303  633.296   9.0503  630.055   10.449 3.241211 13.82346  0.98 
1 1 1   12    4   13 o   54.140   6.7164   20.094   4.7476  103.800   17.779   6.7291   22.388   6.6993   50.535   10.277   57.746   8.6494 -7.210602 13.43274  0.83 
1 1 1   12    4   14 o  285.526   5.1904  546.586   19.675   12.300  551.394   30.112  543.005   25.989  286.604   7.8331  284.448   6.8119 2.156433 10.38074  0.94 
1 1 1   12    4   15 o  562.803   6.5033  2124.24   48.598  158.800  2147.44   74.372  2106.95   64.200  565.429   9.8063  560.177   8.5445 5.252502 13.00661  0.97 
1 1 1   12    4   16 o  667.844   7.1542  2995.28   63.438  173.600  3005.21   96.918  2987.84   83.911  668.729   10.805  666.960   9.3799 1.769043 14.30847  0.98 
1 1 1   12    4   17 o  834.149   10.833  4684.74  121.175   57.000  4836.81  173.306  4539.29  169.493  847.405   15.248  820.894   15.394 26.51068 21.66679  0.99 
1 1 1   12    4   18 o  660.826   7.6306  2934.90   67.623   36.600  2859.64   95.080  3011.93   96.197  652.243   10.868  669.408   10.714 -17.16498 15.26123  0.98 
1 1 1   12    4   19 o  220.283   5.1227  327.765   14.961   43.100  340.493   19.938  311.362   22.634  225.227   6.5998  215.338   7.8364 9.888351 10.24530  0.92 
1 1 1   12    4   20 o  410.857   6.1622  1133.78   33.948   22.900  1174.01   48.271  1094.40   47.752  418.077   8.6080  403.637   8.8201 14.43982 12.32448  0.92 
1 1 1   12    4   21 o  705.700   7.4195  3334.79   69.457   59.000  3259.40   91.216  3438.84  107.151  696.367   9.7658  715.033   11.172 -18.66614 14.83890  0.97 
1 1 1   12    4   22 o  418.992   5.8201  1183.52   32.342  260.600  1208.25   42.911  1150.99   49.212  424.137   7.5429  413.847   8.8655 10.29004 11.64014  0.98 
1 1 1   12    4   23 o  163.845   5.6829  180.371   12.487   69.000  182.820   17.574  177.875   17.745  164.972   7.9422  162.719   8.1304 2.252808 11.36583  0.52 
1 1 1   12    4   24 o  204.492   5.5115  280.850   15.109  103.100  268.178   21.150  294.057   21.592  199.779   7.8930  209.206   7.6947 -9.427139 11.02306  0.77 
1 1 1   12    4   25 o  169.287   5.5874  192.460   12.681  342.600  184.881   17.686  200.480   18.193  165.857   7.9502  172.717   7.8530 -6.859802 11.17476  0.93 
1 1 1   12    4   26 o  218.450   6.1775  321.986   17.732  348.900  326.433   22.971  315.429   27.895  220.385   7.7709  216.516   9.6053 3.869370 12.35507  0.84 
1 1 1   12    4   27 o   76.335   6.4069   39.515   6.4415  231.600   37.548   9.9719   40.924   8.4383   74.664   9.9573   78.006   8.0650 -3.341675 12.81373  0.93 
1 1 1   12    4   28 o  196.861   5.1717  260.007   13.536  241.700  264.526   20.633  256.594   17.934  198.329   7.7564  195.392   6.8430 2.936218 10.34350  0.91 
1 1 1   12    4   29 o  234.217   5.5811  369.199   17.531  ?   362.236   24.745  376.218   24.841  231.993   7.9522  236.441   7.8330 -4.447495 11.16213     ? 
1 1 1   12    4   30 o  280.217   4.9373  528.222   18.556  ?   538.040   26.347  518.561   26.137  282.804   6.9459  277.629   7.0189 5.175598 9.874700     ? 
1 1 1   12    4   31 o   44.936   9.0987   14.073   5.7504  ?    13.128   8.7173   14.802   7.6513   43.941   13.493   45.931   12.210 -1.989452 18.19742     ? 
1 1 1   12    4   32 o  253.848   5.6467  434.491   19.221  ?   436.928   27.530  432.172   26.849  254.529   8.0638  253.167   7.9068 1.361572 11.29341     ? 
1 1 1   12    4   33 o  197.525   4.8243  262.823   12.780  ?   268.415   18.170  257.347   17.979  199.609   6.7866  195.442   6.8584 4.167801 9.648608     ? 
1 1 1   12    4   34 o  112.801   6.0166   85.949   9.0835  ?    78.411   12.637   94.008   13.066  107.662   8.7508  117.940   8.2595 -10.27814 12.03311     ? 
1 1 1   12    4   35 o  109.885   5.2598   81.514   7.7504  ?    84.204   11.063   78.921   10.861  111.670   7.3864  108.100   7.4904 3.569664 10.51970     ? 
1 1 1   12    4   36 o  153.628   5.3190  160.236   10.834  ?   155.028   16.476  164.205   14.381  151.316   8.1177  155.940   6.8754 -4.623947 10.63804     ? 
1 1 1   12    4   37 o   61.137   7.5438   25.298   5.9111  ?    35.992   9.1008   17.494   7.7742   72.737   9.3282   49.536   11.858 23.20049 15.08753     ? 
1 1 1   12    4   38 o   79.794   6.4790   44.520   6.7501  ?    52.315   9.1687   35.296   9.9742   87.798   7.7858   71.791   10.358 16.00661 12.95799     ? 
1 1 1   12    4   39 f   76.130   7.0732   39.205   6.9930  ?    37.694   8.7751   41.834   11.576   74.334   8.8012   77.926   11.075 -3.592354 14.14635     ? 
1 1 1   12    4   40 o   95.676   5.9048   61.929   7.5432  ?    55.433   10.143   69.969   11.283   90.104   8.3926  101.249   8.3085 -11.14523 11.80962     ? 
1 1 1   12    4   41 o   69.176   7.3012   33.254   6.7227  ?    30.797   9.8892   35.365   9.1665   66.637   11.064   71.715   9.5295 -5.077408 14.60237     ? 
1 1 1   12    4   42 o  161.451   5.4459  177.642   11.679  ?   180.504   17.854  175.502   15.441  162.394   8.1969  160.508   7.1723 1.886047 10.89181     ? 
1 1 1   12    4   43 o   80.844   7.2688   45.400   7.8313  ?    52.059   11.232   39.100   10.925   86.781   9.6496   74.907   10.873 11.87347 14.53756     ? 
1 1 1   12    4   44 o   36.735   8.8474   7.9696   5.2937  ?    13.958   8.5037   4.1802   6.7643   43.679   13.311   29.791   11.658 13.88755 17.69476     ? 
1 1 1   12    4   45 o   51.476   10.150   20.077   7.0004  ?    19.112   12.412   20.528   8.4773   50.346   16.191   52.607   12.244 -2.261429 20.29926     ? 
1 1 1   12    4   46 o  131.516   5.8080  119.911   10.144  ?   116.715   13.362  124.256   15.582  129.765   7.6772  133.267   8.7174 -3.502380 11.61604     ? 
1 1 1   12    4   47 o   30.898   8.4733   4.9879   5.0616  ?    3.2658   7.4453   6.4679   6.9020   29.388   11.980   32.408   11.986 -3.020250 16.94662     ? 
1 1 1   12    4   48 o   27.254   7.9433   1.9204   4.6891  ?    4.8740   7.2630  -0.1907   6.1402   30.712   12.062   23.795   10.339 6.917076 15.88651     ? 
1 1 1   12    4   49 o   44.058   8.9642   15.064   5.5567  ?    14.401   8.5752   15.545   7.2957   43.111   13.407   45.005   11.903 -1.894211 17.92848     ? 
1 1 1   12    4   50 o   28.624   8.1198   1.6318   4.8526  ?    9.0310   8.0633  -2.5698   6.0761   35.809   13.001   21.439   9.7314 14.37074 16.23956     ? 
1 1 1   12    4   51 o   32.854   8.3342   6.7767   5.2705  ?    12.831   7.1187  -0.5681   7.8406   40.077   12.172   25.632   11.388 14.44532 16.66843     ? 
1 1 1   12    4   52 o   23.452   7.3023  -1.6354   4.7017  ?   -6.6089   6.5295   3.7202   6.7756   19.237   9.1653   27.668   11.371 -8.430370 14.60460     ? 
1 1 1   12    4   53 o   45.039   9.1703   17.438   5.8584  ?    16.095   8.3659   18.730   8.2065   43.150   13.213   46.927   12.720 -3.777111 18.34066     ? 
1 1 1   12    5    0 o  329.622   8.6072  738.678   35.553  180.000  750.710   43.510  714.501   61.677  334.023   9.7302  325.220   14.201 0.000000 0.000000  0.97 
1 1 1   12    5    1 f  212.045   5.2413  301.876   14.897  147.600  315.916   21.135  288.016   21.000  216.949   7.2631  207.141   7.5585 9.808517 10.48255  0.73 
1 1 1   12    5    2 o  190.054   4.8135  240.685   12.185   76.700  228.689   16.149  256.547   18.569  184.599   6.5220  195.508   7.0812 -10.90900 9.626990  0.96 
1 1 1   12    5    3 o  701.163   7.3336  3305.37   68.289   98.000  3322.38   90.567  3282.96  103.964  703.339   9.6002  698.987   11.089 4.352966 14.66725  0.97 
1 1 1   12    5    4 o  225.667   5.2506  341.851   15.892  104.100  337.884   22.519  345.786   22.429  224.361   7.4831  226.973   7.3675 -2.611465 10.50129  0.83 
1 1 1   12    5    5 o  310.180   5.1984  645.470   21.432  268.100  643.465   28.441  648.106   32.604  309.640   6.8480  310.720   7.8230 -1.080139 10.39683  0.94 
1 1 1   12    5    6 o  216.370   5.9222  318.158   16.778  285.000  333.992   21.815  295.229   26.251  223.070   7.2910  209.671   9.3344 13.39920 11.84441  0.20 
1 1 1   12    5    7 o  415.109   6.4828  1167.27   34.053  305.000  1188.43   41.934  1126.28   58.354  420.777   7.4300  409.441   10.626 11.33588 12.96560  0.96 
1 1 1   12    5    8 o  995.238   10.718  6722.64  135.109  121.900  6841.29  166.535  6494.15  231.100  1008.80   12.308  981.672   17.551 27.13037 21.43651  0.99 
1 1 1   12    5    9 o  513.504   6.1998  1766.56   42.272  244.700  1743.13   55.782  1798.15   64.789  509.556   8.1616  517.453   9.3349 -7.896851 12.39963  0.97 
1 1 1   12    5   10 f  110.299   4.9615   81.544   7.2856  164.300   80.783   9.7064   82.527   11.026  109.715   6.5958  110.883   7.4137 -1.168381 9.923036  0.43 
1 1 1   12    5   11 o  561.764   7.7369  2113.05   57.064  240.500  2155.29   90.909  2085.58   73.304  566.280   11.969  557.248   9.8075 9.032288 15.47379  0.98 
1 1 1   12    5   12 o  259.202   5.8148  454.187   19.001   7.2000  441.723   32.873  460.440   23.285  256.467   9.5562  261.937   6.6276 -5.469940 11.62955  0.80 
1 1 1   12    5   13 o  279.720   5.1612  524.647   19.160  182.300  528.636   29.353  521.685   25.291  280.629   7.7983  278.810   6.7630 1.819397 10.32236  0.86 
1 1 1   12    5   14 o  417.051   7.4670  1168.51   41.767  233.500  1152.18   58.946  1184.97   59.191  414.121   10.612  419.980   10.508 -5.858917 14.93404  0.95 
1 1 1   12    5   15 o  142.606   5.0069  135.795   9.5120  155.800  142.324   14.449  130.801   12.636  145.610   7.3982  139.602   6.7485 6.007706 10.01380  0.82 
1 1 1   12    5   16 o  331.108   4.9704  735.902   22.072  298.900  750.842   31.307  721.138   31.122  334.452   6.9789  327.765   7.0792 6.686615 9.940809  0.87 
1 1 1   12    5   17 o  839.735   7.7047  4739.92   86.780  122.900  4725.99  122.645  4753.88  122.806  838.498   10.905  840.972   10.887 -2.474182 15.40933  0.99 
1 1 1   12    5   18 o  425.796   5.8198  1217.14   32.881  126.100  1220.05   50.351  1214.98   43.418  426.198   8.8078  425.394   7.6094 0.8040161 11.63961  0.88 
1 1 1   12    5   19 o  360.412   5.1144  872.075   24.724  277.700  869.850   34.975  874.298   34.955  359.952   7.2441  360.872   7.2216 -0.9202881 10.22885  0.96 
1 1 1   12    5   20 o  262.933   5.2433  467.075   18.254   67.800  484.003   24.218  444.806   27.777  268.511   6.7243  257.354   8.0468 11.15689 10.48654  0.92 
1 1 1   12    5   21 o  435.191   5.4239  1272.04   31.661  105.000  1273.86   44.789  1270.22   44.760  435.503   7.6676  434.879   7.6736 0.6242371 10.84787  0.96 
1 1 1   12    5   22 o  428.892   5.4055  1235.53   31.096  118.700  1234.11   44.015  1236.95   43.939  428.645   7.6556  429.139   7.6336 -0.4938049 10.81110  0.96 
1 1 1   12    5   23 o   46.862   7.7395   15.564   4.8032  156.600   12.482   7.0276   18.267   6.5800   42.469   11.874   51.254   9.9300 -8.785271 15.47909  0.76 
1 1 1   12    5   24 o  157.572   5.2478  167.154   10.969  150.400  164.485   16.732  169.166   14.527  156.445   7.9740  158.699   6.8244 -2.254745 10.49554  0.51 
1 1 1   12    5   25 o  827.652   7.6558  4611.63   84.983  329.800  4537.42  119.559  4687.42  120.820  820.914   10.858  834.391   10.796 -13.47717 15.31161  0.99 
1 1 1   12    5   26 o  162.609   5.2393  176.473   11.328  255.000  168.906   14.929  186.741   17.391  158.547   7.0202  166.671   7.7793 -8.124161 10.47857  0.95 
1 1 1   12    5   27 o  237.675   4.8551  379.644   15.477  211.000  382.514   21.880  376.768   21.897  238.576   6.8374  236.773   6.8948 1.802856 9.710192  0.94 
1 1 1   12    5   28 o  297.561   5.3569  594.407   21.177  ?   587.829   28.008  603.190   32.360  295.697   7.0616  299.425   8.0574 -3.728210 10.71389     ? 
1 1 1   12    5   29 o  142.254   4.9855  136.159   9.5094  ?   139.639   13.413  132.642   13.484  144.088   6.9402  140.419   7.1593 3.669067 9.971023     ? 
1 1 1   12    5   30 o  229.031   5.6365  352.841   17.292  ?   379.440   24.896  328.046   24.036  237.378   7.8192  220.683   8.1204 16.69591 11.27298     ? 
1 1 1   12    5   31 o   58.303   9.2296   23.770   7.0588  ?    19.249   9.6239   29.034   10.385   52.250   13.600   64.355   12.481 -12.10434 18.45921     ? 
1 1 1   12    5   32 o  348.402   6.6329  819.679   30.410  ?   825.738   47.955  815.604   39.329  349.209   10.238  347.594   8.4356 1.614960 13.26580     ? 
1 1 1   12    5   33 o  140.248   5.7255  132.683   10.760  ?   124.840   15.010  140.976   15.434  135.972   8.2302  144.524   7.9618 -8.552170 11.45103     ? 
1 1 1   12    5   34 o  105.559   6.1027   75.426   8.6321  ?    76.282   11.985   74.504   12.443  106.204   8.4132  104.914   8.8426 1.290298 12.20545     ? 
1 1 1   12    5   35 o   74.964   6.9655   38.166   7.0022  ?    39.114   9.9123   37.221   9.8931   75.904   9.7361   74.023   9.9641 1.880898 13.93106     ? 
1 1 1   12    5   36 o  130.441   5.0731  115.119   8.8623  ?   107.819   12.534  122.417   12.532  126.269   7.4007  134.613   6.9408 -8.343842 10.14620     ? 
1 1 1   12    5   37 o  164.296   4.9308  182.563   10.864  ?   178.191   15.344  186.957   15.384  162.309   7.0483  166.283   6.8974 -3.974091 9.861689     ? 
1 1 1   12    5   38 o   74.750   6.5912   38.123   6.5314  ?    38.257   10.033   38.024   8.6045   74.764   10.005   74.735   8.5837 0.2905273E-01 13.18233     ? 
1 1 1   12    5   39 o   21.027   6.5304  -5.4764   4.0289  ?    2.8488   5.8511 -12.9825   5.5558   27.165   10.776   14.889   7.3794 12.27683 13.06073     ? 
1 1 1   12    5   40 o   85.091   6.3971   49.927   7.1806  ?    51.660   9.4446   47.552   11.054   87.031   8.0907   83.152   9.9113 3.878197 12.79428     ? 
1 1 1   12    5   41 o   87.591   5.7556   52.476   6.7507  ?    48.625   9.4728   56.449   9.6228   84.275   8.3802   90.908   7.8918 -6.632301 11.51118     ? 
1 1 1   12    5   42 o   20.537   6.7333  -5.2201   4.3807  ?   -6.4018   5.8311  -3.6889   6.6375   18.747   8.8518   22.327   10.149 -3.579584 13.46654     ? 
1 1 1   12    5   43 o   61.041   7.5332   26.266   6.0385  ?    24.745   8.2822   27.992   8.8230   58.675   10.926   63.407   10.374 -4.731750 15.06641     ? 
1 1 1   12    5   44 o  107.538   7.2726   79.433   10.111  ?    87.617   17.015   74.966   12.571  111.181   11.410  103.895   9.0209 7.285835 14.54521     ? 
1 1 1   12    5   45 o   44.878   8.8212   15.018   5.5282  ?    16.595   7.6292   13.274   8.0218   47.270   12.009   42.486   12.924 4.784447 17.64241     ? 
1 1 1   12    5   46 o   73.388   8.3815   38.476   8.1320  ?    35.566   10.503   42.832   12.850   70.307   11.137   76.469   12.528 -6.161873 16.76304     ? 
1 1 1   12    5   47 o   36.977   7.5558   6.9510   5.1628  ?   -4.8013   7.1355   19.862   7.4792   22.194   10.248   51.760   11.106 -29.56564 15.11162     ? 
1 1 1   12    5   48 o   77.376   6.5903   42.193   6.7356  ?    53.139   10.007   33.128   9.1071   86.800   8.5956   67.951   9.9922 18.84915 13.18062     ? 
1 1 1   12    5   49 o   22.396   7.5133  -8.7016   6.0865  ?  -10.2135   8.8041  -7.3175   8.4237   22.001   10.526   22.790   10.724 -0.7891464 15.02656     ? 
1 1 1   12    5   50 o   33.440   8.5077   7.5861   5.1988  ?    2.2823   8.0904   11.316   6.7850   28.593   12.134   38.287   11.929 -9.694187 17.01538     ? 
1 1 1   12    5   51 o   26.367   7.8107   1.6055   4.7664  ?    5.3012   6.9835  -1.6175   6.5217   30.010   11.815   22.725   10.220 7.285627 15.62150     ? 
1 1 1   12    5   52 o   51.442   9.6281   22.873   6.8242  ?    26.891   9.7130   18.957   9.5898   56.499   13.076   46.386   14.136 10.11291 19.25623     ? 
1 1 1   12    5   53 o   33.107   8.9356   7.7098   5.6577  ?    12.200   8.3811   3.9507   7.6688   37.766   13.308   28.447   11.928 9.318932 17.87114     ? 
1 1 1   12    6    0 o  1449.82   23.905 14244.36  464.283  180.000 14312.99  658.374 14176.46  654.829  1453.30   33.816  1446.35   33.796 -0.000000 0.000000  1.00 
1 1 1   12    6    1 o  222.250   5.9523  335.590   17.297   90.400  351.140   22.410  312.672   27.205  228.725   7.3046  215.774   9.4000 12.95055 11.90454  0.25 
1 1 1   12    6    2 o  787.888   11.529  4148.28   97.480   94.700  4127.03  108.879  4234.09  218.831  783.809   10.356  791.966   20.601 -8.156982 23.05725  0.99 
1 1 1   12    6    3 o  442.293   6.9397  1315.54   40.376  266.400  1322.34   52.298  1305.50   63.527  443.776   8.7862  440.810   10.744 2.965515 13.87947  0.96 
1 1 1   12    6    4 o  466.377   6.3380  1460.51   39.647  299.300  1465.26   56.244  1455.83   55.896  467.129   8.9766  465.625   8.9499 1.503967 12.67597  0.98 
1 1 1   12    6    5 o  396.904   5.9703  1057.54   31.781  233.700  1075.34   45.214  1040.15   44.681  400.206   8.4230  393.602   8.4634 6.603943 11.94052  0.96 
1 1 1   12    6    6 f  195.747   5.8029  257.285   14.915   71.100  257.030   23.635  257.453   19.228  195.645   9.0065  195.848   7.3196 -0.2033997 11.60577  0.87 
1 1 1   12    6    7 o  421.141   6.1011  1190.75   34.462  133.400  1205.08   48.972  1176.69   48.505  423.652   8.6181  418.629   8.6383 5.022644 12.20212  0.93 
1 1 1   12    6    8 o  628.430   7.3529  2653.02   61.978   0.6000  2646.21   87.754  2659.81   87.545  627.621   10.424  629.238   10.373 -1.616699 14.70574  0.98 
1 1 1   12    6    9 o  422.336   6.1364  1197.60   34.761   77.900  1201.82   49.235  1193.40   49.085  423.079   8.6761  421.594   8.6802 1.485840 12.27278  0.90 
1 1 1   12    6   10 o  256.242   6.0412  441.317   20.348  186.600  438.407   32.096  443.272   26.312  255.507   9.3655  256.978   7.6336 -1.470978 12.08238  0.05 
1 1 1   12    6   11 o  1047.08   11.003  7285.93  145.215  233.800  7651.52  256.073  7112.64  176.304  1065.58   17.916  1028.58   12.779 37.00159 22.00691  0.99 
1 1 1   12    6   12 o  490.785   6.0951  1619.66   39.713  238.900  1599.58   60.455  1634.89   52.671  488.065   9.2349  493.504   7.9571 -5.438629 12.19012  0.94 
1 1 1   12    6   13 o  348.408   5.7733  814.902   26.979   71.500  806.154   38.017  823.777   38.292  346.524   8.1793  350.293   8.1499 -3.768494 11.54653  0.91 
1 1 1   12    6   14 o  392.943   5.2110  1036.37   27.462  113.200  1056.78   39.011  1016.33   38.666  396.779   7.3301  389.107   7.4086 7.671875 10.42197  0.95 
1 1 1   12    6   15 o  734.387   8.1130  3625.56   79.915  188.900  3637.05  113.204  3614.14  112.832  735.547   11.474  733.227   11.473 2.320374 16.22603  0.99 
1 1 1   12    6   16 o  430.492   5.3820  1244.23   31.076  317.300  1250.88   44.034  1237.62   43.863  431.639   7.6058  429.345   7.6168 2.294250 10.76398  0.97 
1 1 1   12    6   17 o  325.963   4.9874  713.303   21.803  261.100  700.559   30.809  726.089   30.859  323.043   7.1104  328.882   6.9956 -5.838806 9.974733  0.94 
1 1 1   12    6   18 o   92.590   6.1374   57.960   7.5670  269.000   53.452   11.110   61.862   10.335   89.199   9.2857   95.981   8.0279 -6.782326 12.27481  0.74 
1 1 1   12    6   19 o  318.924   5.7202  683.112   24.468  322.000  678.922   34.730  687.242   34.477  317.950   8.1436  319.898   8.0352 -1.948029 11.44041  0.93 
1 1 1   12    6   20 o  298.903   5.3190  600.793   21.091  223.000  605.494   27.899  594.524   32.220  300.301   6.9263  297.506   8.0742 2.794342 10.63797  0.91 
1 1 1   12    6   21 o  232.784   5.1636  363.987   15.949  245.600  364.349   21.074  363.501   24.401  232.943   6.7449  232.624   7.8203 0.3191223 10.32725  0.89 
1 1 1   12    6   22 o  386.543   5.2268  1003.47   27.099   18.400  996.766   38.281  1010.20   38.367  385.247   7.4083  387.838   7.3753 -2.590576 10.45360  0.84 
1 1 1   12    6   23 o  425.274   5.8144  1213.68   32.859   44.300  1202.68   43.510  1228.29   50.129  423.091   7.6671  427.457   8.7433 -4.366364 11.62884  0.96 
1 1 1   12    6   24 o  142.604   4.9468  136.605   9.4615  288.100  136.818   13.444  136.396   13.318  142.713   7.0234  142.494   6.9680 0.2183075 9.893539  0.52 
1 1 1   12    6   25 o  534.014   6.4176  1919.80   45.490  240.400  1905.84   69.384  1930.33   60.246  532.195   9.7199  535.832   8.3825 -3.636414 12.83523  0.98 
1 1 1   12    6   26 o  327.383   5.0374  720.353   22.120  181.300  724.317   31.321  716.408   31.243  328.283   7.1133  326.484   7.1345 1.799347 10.07471  0.95 
1 1 1   12    6   27 o  284.943   6.0874  551.433   21.885  230.500  561.742   26.879  531.155   37.695  289.099   6.9317  280.786   10.009 8.313202 12.17485  0.92 
1 1 1   12    6   28 o  196.923   5.6051  260.911   14.802  ?   253.807   20.795  268.208   21.075  194.202   7.9832  199.645   7.8701 -5.443359 11.21024     ? 
1 1 1   12    6   29 o  302.786   5.4122  620.363   21.755  ?   642.381   29.075  592.356   32.792  309.012   7.0149  296.561   8.2437 12.45084 10.82438     ? 
1 1 1   12    6   30 o  185.801   5.5871  232.390   13.919  ?   238.032   19.995  227.086   19.389  187.984   7.9300  183.617   7.8727 4.367477 11.17427     ? 
1 1 1   12    6   31 o  162.299   4.8970  177.377   10.659  ?   174.678   15.127  180.038   15.021  161.066   7.0020  163.533   6.8480 -2.467010 9.794009     ? 
1 1 1   12    6   32 o  216.327   5.8470  313.911   16.069  ?   322.107   27.730  309.767   19.717  218.219   9.4741  214.435   6.8551 3.784760 11.69404     ? 
1 1 1   12    6   33 o  117.128   5.5410   92.840   8.5937  ?    91.146   13.188   94.091   11.330  116.132   8.4662  118.123   7.1508 -1.990669 11.08197     ? 
1 1 1   12    6   34 o   71.985   6.7175   35.241   6.4164  ?    35.882   8.5209   34.401   9.7515   72.806   8.7256   71.165   10.216 1.640610 13.43510     ? 
1 1 1   12    6   35 o  231.171   4.8693  360.716   15.098  ?   362.985   21.438  358.482   21.267  231.891   6.8925  230.451   6.8801 1.440048 9.738699     ? 
1 1 1   12    6   36 o  101.685   5.3618   69.956   7.3039  ?    74.780   10.440   65.333   10.222  105.138   7.4034   98.232   7.7579 6.906677 10.72362     ? 
1 1 1   12    6   37 o   73.254   6.0763   36.407   5.9487  ?    40.894   8.6114   32.311   8.2271   77.599   8.2736   68.909   8.9012 8.689987 12.15253     ? 
1 1 1   12    6   38 o  152.761   5.5155  161.919   11.011  ?   139.861   16.870  178.290   14.534  143.242   8.7806  162.281   6.6773 -19.03909 11.03104     ? 
1 1 1   12    6   39 o   61.295   8.1210   25.683   6.1987  ?    30.904   10.588   22.960   7.6458   65.656   12.480   56.935   10.395 8.720951 16.24191     ? 
1 1 1   12    6   40 o   17.966   6.0726  -9.6341   4.2310  ?   -3.7897   6.0756 -15.1376   5.8957   21.111   9.6399   14.820   7.3877 6.290802 12.14519     ? 
1 1 1   12    6   41 o  191.130   5.3389  249.113   13.561  ?   251.142   20.650  247.574   17.983  191.592   8.0355  190.668   7.0317 0.9237976 10.67775     ? 
1 1 1   12    6   42 o  111.203   6.8537   82.444   9.5252  ?    77.776   11.408   93.188   17.308  106.674   7.9731  115.732   11.150 -9.057770 13.70744     ? 
1 1 1   12    6   43 o   50.987   8.7504   19.743   5.9940  ?    23.724   7.9149   14.391   9.1782   57.425   10.669   44.549   13.873 12.87584 17.50084     ? 
1 1 1   12    6   44 o   38.034   9.9161   4.8487   7.3569  ?    17.989   11.559  -4.0991   9.5384   49.054   15.609   27.014   12.235 22.03952 19.83226     ? 
1 1 1   12    6   45 o  153.135   6.2773  160.216   12.352  ?   152.152   15.251  175.592   21.059  148.409   7.6615  157.861   9.9457 -9.451965 12.55451     ? 
1 1 1   12    6   46 o   53.801   9.7138   21.364   7.0181  ?    16.176   9.0403   29.235   11.134   45.992   13.660   61.610   13.814 -15.61809 19.42755     ? 
1 1 1   12    6   47 o   49.502   9.0639   19.109   6.2237  ?    23.601   8.3539   13.506   9.3299   56.351   11.443   42.652   14.060 13.69899 18.12779     ? 
1 1 1   12    6   48 o   49.974   8.4496   18.994   5.5834  ?    21.277   8.2412   17.057   7.5911   52.786   11.922   47.162   11.978 5.623692 16.89930     ? 
1 1 1   12    6   49 o   69.462   9.3373   38.017   8.2950  ?    31.818   12.766   42.546   10.912   62.479   15.345   76.445   10.643 -13.96566 18.67460     ? 
1 1 1   12    6   50 o   39.573   8.5990   11.525   5.7188  ?    19.992   8.0463   2.8811   8.1296   50.166   12.098   28.980   12.223 21.18633 17.19801     ? 
1 1 1   12    6   51 o   42.592   9.4625   15.156   6.2238  ?    10.894   9.3075   18.602   8.3706   37.604   13.917   47.580   12.825 -9.976276 18.92510     ? 
1 1 1   12    6   52 o   21.027   7.0812  -6.7816   5.3103  ?   -6.5178   6.7189  -7.2205   8.6675   19.606   9.3290   22.447   10.656 -2.840414 14.16242     ? 
1 1 1   12    6   53 o   26.753   7.9628   2.6213   5.0897  ?   -1.7430   7.4221   6.4953   6.9929   23.303   10.646   30.204   11.844 -6.901020 15.92553     ? 
1 1 1   12    7    0 o  281.661   9.5075  534.235   35.826  180.000  534.235   35.826   0.0000   0.0000  281.661   9.5075  281.661   9.5075 -0.000000 0.000000  0.44 
1 1 1   12    7    1 o  304.134   6.1788  619.492   24.697  313.700  613.262   31.811  628.943   39.185  302.250   7.8468  306.019   9.5466 -3.768982 12.35759  0.83 
1 1 1   12    7    2 f  558.859   7.2746  2082.49   51.425   41.400  2051.98   62.782  2144.70   89.648  552.834   8.4667  564.884   11.832 -12.05029 14.54917  0.97 
1 1 1   12    7    3 o   69.529   5.9369   31.398   5.3649  263.500   28.498   6.6785   36.673   9.0083   65.157   7.6417   73.900   9.0881 -8.743034 11.87389  0.92 
1 1 1   12    7    4 o  510.072   7.0417  1756.42   45.445  166.600  1774.65   55.842  1720.67   78.204  514.145   8.0975  506.000   11.523 8.145325 14.08338  0.98 
1 1 1   12    7    5 o  723.550   8.4897  3514.49   77.712   52.200  3505.62   95.170  3532.25  134.626  722.450   9.8212  724.650   13.851 -2.199402 16.97942  0.98 
1 1 1   12    7    6 o  276.602   5.4487  513.587   20.214   2.4000  511.605   28.659  515.550   28.516  276.069   7.7397  277.134   7.6715 -1.064423 10.89746  0.82 
1 1 1   12    7    7 o  359.195   6.5306  874.031   30.807   88.400  907.050   40.139  826.697   48.059  367.576   8.1414  350.815   10.213 16.76117 13.06122  0.89 
1 1 1   12    7    8 o  675.760   10.137  2995.45   68.383  261.000  3188.23  170.271  2958.38   74.669  687.705   18.459  663.815   8.3863 23.89026 20.27500  0.98 
1 1 1   12    7    9 o  460.262   6.7250  1428.78   39.164  360.000  1404.04   67.448  1441.36   48.104  457.138   11.000  463.386   7.7395 -6.247986 13.45000  0.89 
1 1 1   12    7   10 o  475.828   7.1554  1519.97   44.761  131.300  1516.83   57.803  1524.67   70.743  475.286   9.0672  476.370   11.072 -1.083832 14.31070  0.98 
1 1 1   12    7   11 o  676.464   7.6950  3073.95   69.810  195.100  3146.84   99.341  3002.84   98.123  684.392   10.822  668.536   10.943 15.85590 15.38999  0.98 
1 1 1   12    7   12 o  240.100   4.6651  386.882   15.024  255.300  386.480   21.230  387.286   21.263  239.975   6.5957  240.225   6.5991 -0.2499542 9.330149  0.26 
1 1 1   12    7   13 o  388.150   5.5716  1009.78   28.730  297.400  999.494   37.998  1023.50   43.898  385.873   7.3416  390.426   8.3827 -4.553070 11.14312  0.94 
1 1 1   12    7   14 o  604.750   6.7837  2464.79   54.463   35.900  2515.95   72.461  2398.37   82.568  612.062   8.8264  597.437   10.304 14.62592 13.56741  0.93 
1 1 1   12    7   15 o  552.538   5.9805  2050.19   44.321   6.9000  2072.57   62.890  2028.10   62.471  555.536   8.4400  549.540   8.4753 5.995789 11.96098  0.97 
1 1 1   12    7   16 o  534.772   6.8126  1921.35   48.866  350.000  1934.64   69.278  1908.20   68.936  536.613   9.6252  532.931   9.6438 3.682190 13.62526  0.95 
1 1 1   12    7   17 o  1027.51   8.9330  7103.01  123.114   75.200  7113.94  174.279  7092.11  173.941  1028.30   12.636  1026.72   12.631 1.577637 17.86607  0.99 
1 1 1   12    7   18 o  428.620   5.8290  1232.30   33.165   4.3000  1244.39   50.796  1223.31   43.785  430.408   8.7989  426.832   7.6478 3.575867 11.65804  0.94 
1 1 1   12    7   19 o  202.573   5.1527  275.994   13.808  267.300  272.795   21.308  278.310   18.129  201.538   7.8824  203.608   6.6384 -2.069611 10.30538  0.79 
1 1 1   12    7   20 o  369.171   5.1494  915.291   25.497  344.200  905.732   36.031  924.879   36.085  367.238   7.3149  371.104   7.2495 -3.866058 10.29870  0.94 
1 1 1   12    7   21 o  526.980   6.3905  1875.93   44.672  174.600  1937.12   59.508  1796.92   67.619  536.968   8.2623  516.992   9.7513 19.97571 12.78099  0.97 
1 1 1   12    7   22 o  381.676   5.2091  978.507   26.667  275.200  975.262   37.722  981.749   37.705  381.043   7.3806  382.310   7.3530 -1.267426 10.41824  0.79 
1 1 1   12    7   23 o  385.572   5.2388  998.846   27.089  315.100  975.092   38.175  1022.94   38.446  380.949   7.4712  390.195   7.3458 -9.246826 10.47758  0.96 
1 1 1   12    7   24 o  276.475   4.9045  513.458   18.187  299.100  515.587   25.800  511.355   25.642  277.044   6.9430  275.906   6.9289 1.138306 9.808934  0.95 
1 1 1   12    7   25 o  449.122   5.9572  1355.53   35.509  257.600  1364.36   54.377  1348.96   46.887  450.306   9.0029  447.938   7.8038 2.367828 11.91431  0.96 
1 1 1   12    7   26 o  222.540   5.7977  330.884   16.437  135.000  340.252   28.225  326.076   20.220  224.807   9.3604  220.273   6.8438 4.534027 11.59542  0.84 
1 1 1   12    7   27 o  328.103   5.8545  724.349   25.763  ?   711.788   36.264  737.149   36.607  325.227   8.3131  330.979   8.2458 -5.752228 11.70901     ? 
1 1 1   12    7   28 o  305.225   6.0626  627.128   23.495  ?   626.236   28.890  628.870   40.373  305.121   7.0592  305.329   9.8583 -0.2080078 12.12515     ? 
1 1 1   12    7   29 o   91.550   6.2516   56.429   7.6675  ?    57.908   11.173   55.113   10.542   92.674   8.9882   90.426   8.6915 2.248466 12.50319     ? 
1 1 1   12    7   30 o  251.099   5.3123  422.890   17.650  ?   435.005   27.474  414.376   23.031  254.068   8.0621  248.129   6.9200 5.939758 10.62464     ? 
1 1 1   12    7   31 o  278.969   5.2970  524.593   19.626  ?   524.535   29.919  524.635   26.001  278.856   7.9991  279.081   6.9461 -0.2253113 10.59407     ? 
1 1 1   12    7   32 o  162.523   5.3102  178.903   11.415  ?   173.345   17.524  182.998   15.044  160.240   8.1536  164.806   6.8054 -4.566010 10.62047     ? 
1 1 1   12    7   33 o  148.648   4.9791  149.046   9.9273  ?   149.552   14.045  148.542   14.033  148.901   7.0326  148.395   7.0504 0.5059662 9.958181     ? 
1 1 1   12    7   34 f   81.088   6.2333   44.221   6.7332  ?    42.040   8.9282   47.098   10.253   78.818   8.4453   83.358   9.1702 -4.539780 12.46659     ? 
1 1 1   12    7   35 f  189.626   4.8393  242.866   12.306  ?   238.086   17.442  247.604   17.365  187.752   6.9261  191.500   6.7606 -3.748108 9.678667     ? 
1 1 1   12    7   36 o   43.645   7.5439   13.576   4.8345  ?    5.5596   7.1245   20.418   6.5816   32.478   12.145   54.812   8.9523 -22.33343 15.08780     ? 
1 1 1   12    7   37 o  113.454   5.2307   87.352   7.9489  ?    82.306   11.262   92.362   11.221  110.148   7.6227  116.760   7.1650 -6.612099 10.46149     ? 
1 1 1   12    7   38 o  148.283   4.9932  149.107   9.9298  ?   148.422   14.132  149.775   13.956  147.932   7.1220  148.633   7.0003 -0.7007751 9.986359     ? 
1 1 1   12    7   39 o  169.177   5.4326  198.132   12.075  ?   174.544   18.335  216.199   16.047  159.833   8.5524  178.521   6.7015 -18.68875 10.86519     ? 
1 1 1   12    7   40 o   41.706   7.9745   12.478   4.8054  ?    7.1538   6.9218   17.431   6.6766   34.038   12.083   49.373   10.410 -15.33482 15.94895     ? 
1 1 1   12    7   41 o   81.487   6.6080   46.234   7.0909  ?    48.898   9.3636   42.652   10.858   84.503   8.2613   78.470   10.316 6.032318 13.21604     ? 
1 1 1   12    7   42 o   79.652   6.7089   42.934   7.0057  ?    31.780   9.2901   57.640   10.667   67.705   10.230   91.600   8.6823 -23.89561 13.41775     ? 
1 1 1   12    7   43 o   32.596   7.3456   4.5428   4.5683  ?   -4.7260   6.3743   14.330   6.5503   20.916   9.6679   44.276   11.062 -23.36011 14.69110     ? 
1 1 1   12    7   44 o   32.286   8.8155   5.4759   5.3025  ?    4.5076   8.7915   6.0296   6.6478   32.687   13.128   31.884   11.769 0.8031368 17.63097     ? 
1 1 1   12    7   45 o  109.259   6.9347   86.401   9.4823  ?    77.839   16.154   90.902   11.712  103.928   11.589  114.590   7.6203 -10.66259 13.86948     ? 
1 1 1   12    7   46 o   60.422   8.7675   28.200   7.0117  ?    39.068   9.7719   16.667   10.067   74.235   9.8139   46.609   14.531 27.62651 17.53503     ? 
1 1 1   12    7   47 o   84.786   6.6715   51.376   7.4478  ?    48.004   11.432   53.863   9.8173   81.856   10.412   87.716   8.3443 -5.860458 13.34310     ? 
1 1 1   12    7   48 o   33.766   8.8382   6.7600   5.4160  ?    10.956   8.1464   3.4361   7.2506   38.550   13.144   28.983   11.819 9.566515 17.67637     ? 
1 1 1   12    7   49 o   49.502   7.6425   20.144   5.8966  ?    2.2006   8.9678   33.811   7.8264   29.925   12.739   69.080   8.4467 -39.15494 15.28502     ? 
1 1 1   12    7   50 o   32.083   8.6263   6.1731   5.1414  ?    10.265   8.0648   3.3717   6.6734   36.619   13.038   27.548   11.299 9.071453 17.25265     ? 
1 1 1   12    7   51 o   17.586   5.9447 -10.8557   4.4725  ?  -26.7673   7.3346  -1.4370   5.6430   14.029   7.1387   21.143   9.5077 -7.113862 11.88940     ? 
1 1 1   12    7   52 o   32.670   8.2107   6.0574   5.3301  ?    14.782   7.5409  -2.6531   7.5349   42.025   12.475   23.314   10.679 18.71183 16.42142     ? 
1 1 1   12    7   53 o   37.540   11.506   12.001   10.659  ?    7.2530   14.186   18.157   16.154   34.157   15.238   40.923   17.243 -6.766220 23.01133     ? 
1 1 1   12    8    0 o   89.444   11.006   58.322   11.557   0.0000   44.054   15.710   75.148   17.060   75.401   17.895  103.486   12.820 -0.000000 0.000000  0.86 
1 1 1   12    8    1 o  453.551   7.0331  1389.22   41.864   80.200  1344.15   65.875  1419.76   54.221  447.270   10.981  459.832   8.7911 -12.56189 14.06618  0.97 
1 1 1   12    8    2 o  336.607   6.2842  750.544   27.823  210.700  811.540   44.609  711.708   35.595  347.616   9.5675  325.597   8.1504 22.01926 12.56849  0.96 
1 1 1   12    8    3 o  847.664   9.4078  4803.07  100.683  298.900  4917.52  175.910  4747.31  122.784  854.748   15.344  840.581   10.890 14.16766 18.81551  0.98 
1 1 1   12    8    4 o  840.881   9.4696  4799.25  100.777  135.800  4619.67  172.499  4892.30  124.172  828.431   15.524  853.331   10.849 -24.89990 18.93917  0.99 
1 1 1   12    8    5 f  463.534   7.1194  1452.94   43.296  201.100  1394.62   68.039  1492.62   56.126  455.585   11.134  471.483   8.8751 -15.89764 14.23876  0.96 
1 1 1   12    8    6 o  404.231   6.7619  1104.40   35.847   65.600  1062.70   56.440  1132.60   46.409  397.732   10.580  410.730   8.4240 -12.99841 13.52385  0.94 
1 1 1   12    8    7 o  514.598   7.3974  1773.41   50.006  240.500  1805.62   79.505  1752.32   64.322  518.370   11.435  510.826   9.3877 7.544769 14.79471  0.98 
1 1 1   12    8    8 o  550.928   7.2676  2037.16   50.638  179.800  2043.59   87.745  2033.95   62.005  551.435   11.863  550.420   8.3986 1.014893 14.53519  0.98 
1 1 1   12    8    9 o  675.237   7.1869  3062.09   64.403  244.100  3065.74   98.523  3059.37   85.103  675.513   10.874  674.961   9.4003 0.5511475 14.37375  0.98 
1 1 1   12    8   10 o  253.691   5.0700  431.632   17.073  150.900  434.308   26.129  429.638   22.554  254.362   7.6584  253.020   6.6459 1.342667 10.13995  0.55 
1 1 1   12    8   11 o  384.986   6.3148  997.471   30.773   16.000  988.714   53.072  1001.91   37.770  383.625   10.314  386.346   7.2887 -2.720123 12.62963  0.90 
1 1 1   12    8   12 o  416.213   5.7216  1162.80   31.619  125.100  1160.88   41.832  1165.36   48.293  415.845   7.4998  416.581   8.6430 -0.7354736 11.44326  0.91 
1 1 1   12    8   13 o  126.924   5.1410  108.703   8.6316  122.800  111.760   11.395  104.588   13.221  129.039   6.5837  124.808   7.8978 4.231041 10.28207  0.82 
1 1 1   12    8   14 o  568.821   6.5615  2174.43   49.534  175.500  2167.32   75.682  2179.75   65.516  567.939   9.9349  569.703   8.5739 -1.764587 13.12302  0.97 
1 1 1   12    8   15 o  124.194   4.8375  103.537   8.0582  100.400  104.248   11.400  102.827   11.392  124.620   6.8203  123.768   6.8621 0.8528214 9.674927  0.69 
1 1 1   12    8   16 o  362.742   5.1216  883.382   24.919   13.100  880.446   35.267  886.310   35.214  362.139   7.2606  363.345   7.2255 -1.205841 10.24324  0.95 
1 1 1   12    8   17 o  452.084   5.4932  1372.19   33.305  242.000  1404.52   47.388  1340.64   46.817  457.348   7.7250  446.820   7.8117 10.52826 10.98630  0.96 
1 1 1   12    8   18 o  212.800   5.1216  304.361   14.452  259.800  302.073   22.133  306.060   19.080  212.083   7.7806  213.518   6.6623 -1.435028 10.24321  0.92 
1 1 1   12    8   19 o  313.018   5.6891  658.388   23.878   60.700  640.961   33.828  675.692   33.709  308.881   8.1651  317.155   7.9242 -8.274139 11.37812  0.94 
1 1 1   12    8   20 o   35.651   7.9744   8.2978   4.3002  243.400   6.7274   5.9474   10.018   6.2249   32.984   11.230   38.318   11.324 -5.334732 15.94874  0.77 
1 1 1   12    8   21 f  195.436   5.1419  255.210   13.345  358.300  247.599   17.556  265.625   20.538  192.020   6.8164  198.852   7.7002 -6.831909 10.28376  0.92 
1 1 1   12    8   22 o   59.173   6.7849   23.985   5.2422  106.600   26.287   7.3755   21.635   7.4524   62.527   8.7942   55.818   10.335 6.708523 13.56987  0.86 
1 1 1   12    8   23 o  409.712   5.7546  1128.03   31.309  191.900  1130.05   47.785  1126.52   41.445  409.969   8.6899  409.455   7.5465 0.5141602 11.50930  0.89 
1 1 1   12    8   24 o  236.050   4.8618  374.281   15.377  301.700  398.201   21.952  351.238   21.546  243.463   6.7223  228.637   7.0257 14.82527 9.723680  0.91 
1 1 1   12    8   25 f  304.886   4.9725  624.746   20.334  269.300  630.129   28.822  619.411   28.692  306.194   7.0179  303.577   7.0464 2.617920 9.944956  0.93 
1 1 1   12    8   26 o   66.829   7.4134   30.699   6.4569  332.200   27.744   9.2945   33.455   8.9765   63.177   11.387   70.481   9.4954 -7.303616 14.82676  0.77 
1 1 1   12    8   27 o  394.864   6.4900  1055.57   32.508  ?   1066.01   40.051  1035.42   55.649  398.052   7.5016  391.677   10.593 6.374481 12.97997     ? 
1 1 1   12    8   28 o  227.371   5.8632  346.614   17.005  ?   343.034   20.969  353.490   29.062  225.816   6.9232  228.926   9.4647 -3.110489 11.72649     ? 
1 1 1   12    8   29 o  254.193   5.3033  433.711   17.869  ?   443.699   27.598  426.501   23.447  256.634   8.0177  251.753   6.9438 4.880493 10.60654     ? 
1 1 1   12    8   30 o  113.492   6.4491   87.093   9.6000  ?    86.451   15.232   87.515   12.365  113.061   10.044  113.922   8.0922 -0.8613358 12.89825     ? 
1 1 1   12    8   31 o   53.129   7.3238   19.612   5.1002  ?    17.392   7.3536   21.669   7.0797   49.652   11.296   56.606   9.3245 -6.954475 14.64762     ? 
1 1 1   12    8   32 o  147.225   5.3464  146.514   10.414  ?   144.694   16.053  147.837   13.685  146.357   8.1773  148.093   6.8896 -1.735199 10.69277     ? 
1 1 1   12    8   33 o  183.502   4.8599  227.266   11.954  ?   219.020   16.959  235.407   16.853  180.170   7.0178  186.835   6.7249 -6.664383 9.719743     ? 
1 1 1   12    8   34 o  265.670   5.3419  476.984   18.843  ?   476.619   24.941  477.469   28.763  265.697   6.9984  265.642   8.0725 0.5532837E-01 10.68381     ? 
1 1 1   12    8   35 o   70.911   6.2740   34.288   5.8881  ?    41.437   8.4498   27.540   8.2095   78.204   8.0554   63.618   9.6209 14.58641 12.54796     ? 
1 1 1   12    8   36 o  237.449   4.8903  381.525   15.569  ?   370.266   22.057  392.703   21.979  233.922   7.0300  240.975   6.8001 -7.052124 9.780697     ? 
1 1 1   12    8   37 o   43.608   8.2765   13.599   4.9543  ?    12.389   7.1432   14.721   6.8774   41.845   12.064   45.371   11.334 -3.525509 16.55306     ? 
1 1 1   12    8   38 o   35.763   9.9770   5.3806   7.1620  ?    1.5687   10.974   8.2092   9.4529   33.632   14.194   37.894   14.025 -4.261955 19.95405     ? 
1 1 1   12    8   39 o   27.254   7.6667   2.7276   4.2733  ?   -0.4058   6.8739   4.7015   5.4557   25.524   11.014   28.985   10.668 -3.460768 15.33341     ? 
1 1 1   12    8   40 o  122.568   5.5608  102.740   9.0212  ?   102.143   13.904  103.173   11.856  122.072   8.4915  123.065   7.1824 -0.9924316 11.12169     ? 
1 1 1   12    8   41 o   27.300   7.9581   1.2684   4.9471  ?    4.8072   6.2785  -4.5260   8.0342   30.159   11.376   24.442   11.131 5.717508 15.91618     ? 
1 1 1   12    8   42 o   68.741   6.8483   33.170   6.2288  ?    37.455   8.5688   28.370   9.0702   73.732   8.6644   63.749   10.608 9.982914 13.69651     ? 
1 1 1   12    8   43 o   60.715   8.1319   27.237   6.2764  ?    23.635   9.9340   29.630   8.0973   56.175   13.376   65.254   9.2514 -9.079456 16.26386     ? 
1 1 1   12    8   44 o  135.857   5.5568  126.207   10.042  ?   136.930   15.433  118.333   13.225  140.650   8.1806  131.065   7.5227 9.584732 11.11361     ? 
1 1 1   12    8   45 o   97.942   6.4011   67.738   8.2899  ?    65.407   12.692   69.473   10.947   96.051   9.8519   99.834   8.1754 -3.783447 12.80224     ? 
1 1 1   12    8   46 o   48.743   9.2049   18.111   6.0917  ?    18.337   8.0200   17.803   9.3657   49.310   12.194   48.176   13.792 1.133881 18.40975     ? 
1 1 1   12    8   47 o   66.612   7.0239   31.909   6.2485  ?    29.953   9.0539   33.687   8.6345   64.415   10.479   68.809   9.3555 -4.394104 14.04770     ? 
1 1 1   12    8   48 o   56.423   10.186   25.586   7.7501  ?    27.336   10.730   23.678   11.206   58.797   13.837   54.050   14.952 4.747032 20.37223     ? 
1 1 1   12    8   49 f   49.601   8.3945   19.733   5.9951  ?    10.158   8.8524   27.845   8.1479   37.373   13.614   61.829   9.8249 -24.45651 16.78894     ? 
1 1 1   12    8   50 o   31.234   8.9440   5.1269   5.8581  ?    7.2445   8.4640   3.1797   8.1162   33.379   13.047   29.088   12.238 4.291687 17.88795     ? 
1 1 1   12    8   51 o   36.816   9.0126   10.734   5.9023  ?    4.1687   8.9249   15.838   7.8687   30.248   12.785   43.385   12.707 -13.13752 18.02522     ? 
1 1 1   12    8   52 o   27.537   8.2563   2.8231   5.4050  ?   -0.5635   8.3221   5.2937   7.1082   25.672   11.545   29.402   11.806 -3.729918 16.51262     ? 
1 1 1   12    9    0 o  449.434   9.3137  1350.55   52.905  180.000  1388.15   91.923  1331.93   64.694  453.812   15.140  445.056   10.852 -0.000000 0.000000  0.37 
1 1 1   12    9    1 o  397.720   5.9505  1061.98   31.743  178.300  1058.14   44.902  1065.82   44.881  397.000   8.4324  398.440   8.3980 -1.439575 11.90093  0.95 
1 1 1   12    9    2 o  227.488   7.8406  362.548   20.168  155.400  320.047   40.582  376.487   23.241  218.138   13.870  236.839   7.3161 -18.70093 15.68123  0.83 
1 1 1   12    9    3 o  411.105   6.4049  1127.11   33.199  307.300  1157.38   58.210  1112.53   40.416  415.082   10.455  407.127   7.4011 7.955231 12.80985  0.94 
1 1 1   12    9    4 o  319.759   4.8705  686.131   20.887  344.600  690.422   29.795  681.985   29.289  320.741   6.9258  318.778   6.8499 1.963135 9.741039  0.84 
1 1 1   12    9    5 o  748.456   7.0851  3762.33   71.126  249.700  3788.04  101.004  3737.05  100.176  750.991   10.027  745.920   10.013 5.070740 14.17026  0.99 
1 1 1   12    9    6 o  358.897   6.4531  861.938   30.499   0.4000  849.572   39.407  880.411   48.164  355.738   8.2588  362.055   9.9179 -6.316986 12.90628  0.94 
1 1 1   12    9    7 o  206.710   4.5974  286.522   12.731   19.800  306.847   18.268  267.328   17.753  213.835   6.3693  199.586   6.6315 14.24954 9.194872  0.59 
1 1 1   12    9    8 o  187.167   4.6983  233.188   11.429   58.700  242.730   18.805  227.599   14.391  190.163   7.3727  184.171   5.8258 5.992508 9.396677  0.68 
1 1 1   12    9    9 o  332.853   4.9339  743.628   22.026  120.400  731.429   31.102  755.902   31.197  330.112   7.0243  335.593   6.9307 -5.480835 9.867877  0.94 
1 1 1   12    9   10 f  478.182   6.0294  1533.99   38.267  163.500  1545.29   58.602  1525.59   50.527  479.673   9.1085  476.691   7.9025 2.982300 12.05878  0.96 
1 1 1   12    9   11 o  250.653   5.7402  423.677   18.221  279.400  416.284   31.324  427.457   22.400  248.943   9.3812  252.363   6.6177 -3.420380 11.48043  0.93 
1 1 1   12    9   12 o  331.988   5.3277  738.949   23.501  336.100  747.272   35.866  732.686   31.110  333.601   8.0156  330.376   7.0205 3.224915 10.65538  0.97 
1 1 1   12    9   13 o  256.872   5.1393  443.048   17.518  324.600  443.500   23.151  442.442   26.795  257.045   6.7148  256.700   7.7821 0.3454285 10.27860  0.82 
1 1 1   12    9   14 o  327.188   5.3625  718.584   23.289   71.900  717.586   30.786  719.918   35.609  326.949   7.0201  327.427   8.1082 -0.4778748 10.72500  0.90 
1 1 1   12    9   15 o  534.100   5.8841  1915.75   42.153  299.300  1924.22   59.736  1907.36   59.491  535.275   8.3202  532.924   8.3226 2.350342 11.76827  0.94 
1 1 1   12    9   16 o  323.953   4.9689  704.495   21.589  114.200  716.469   30.671  692.735   30.395  326.682   6.9996  321.223   7.0545 5.459167 9.937860  0.96 
1 1 1   12    9   17 o   18.046   5.8707  -3.6493   3.2711  275.500  -4.4277   4.5450  -2.8129   4.7114   17.167   8.0125   18.926   8.5825 -1.759317 11.74136  0.78 
1 1 1   12    9   18 o  345.279   5.0525  800.586   23.397  229.600  787.461   33.003  813.848   33.176  342.431   7.1854  348.126   7.1049 -5.695251 10.10492  0.76 
1 1 1   12    9   19 o  298.500   5.3155  598.192   21.054   67.300  600.089   32.245  596.782   27.796  298.881   8.0433  298.119   6.9514 0.7617188 10.63099  0.95 
1 1 1   12    9   20 o  144.519   4.8695  140.249   9.4389  309.000  141.763   13.386  138.752   13.312  145.295   6.8687  143.743   6.9043 1.552399 9.739036  0.79 
1 1 1   12    9   21 o  209.400   5.2047  295.405   14.432  157.100  299.888   19.034  289.342   22.134  211.305   6.7159  207.494   7.9531 3.810516 10.40935  0.87 
1 1 1   12    9   22 o  250.009   4.8387  419.861   16.223   13.600  429.099   22.984  410.688   22.903  252.753   6.7797  247.264   6.9056 5.489090 9.677338  0.78 
1 1 1   12    9   23 o  220.316   5.5780  329.161   16.286  269.900  348.882   21.830  304.408   24.457  227.869   7.1423  212.763   8.5699 15.10625 11.15597  0.52 
1 1 1   12    9   24 o  102.262   5.2870   70.254   7.2487  145.100   73.195   10.396   67.472   10.112  104.345   7.4283  100.180   7.5254 4.165222 10.57403  0.88 
1 1 1   12    9   25 o  462.447   6.0446  1436.92   37.124   70.100  1424.21   49.072  1453.93   56.768  460.163   7.9506  464.731   9.1070 -4.567749 12.08923  0.96 
1 1 1   12    9   26 o  206.452   5.7990  284.948   15.317  ?   280.528   18.928  293.331   26.070  204.258   6.9089  208.647   9.3155 -4.388733 11.59793     ? 
1 1 1   12    9   27 o  205.772   6.2118  288.824   16.667  ?   269.521   26.415  301.592   21.483  199.862   9.8537  211.682   7.5663 -11.82004 12.42356     ? 
1 1 1   12    9   28 o   93.744   6.1240   60.057   7.4763  ?    55.577   11.858   63.012   9.6321   90.738   9.7427   96.749   7.4225 -6.010468 12.24807     ? 
1 1 1   12    9   29 o   59.833   8.1423   24.730   6.3851  ?    20.660   8.8913   29.065   9.1752   54.112   12.502   65.553   10.435 -11.44125 16.28457     ? 
1 1 1   12    9   30 o  264.662   4.9018  471.877   17.401  ?   472.573   24.681  471.190   24.536  264.853   6.9474  264.470   6.9169 0.3828430 9.803578     ? 
1 1 1   12    9   31 o  362.773   5.6014  889.132   27.013  ?   894.979   35.955  881.555   40.930  364.302   7.3583  361.244   8.4473 3.057983 11.20277     ? 
1 1 1   12    9   32 o   86.945   6.1476   51.216   7.0566  ?    50.795   10.969   51.513   9.2171   86.569   9.4468   87.320   7.8697 -0.7502747 12.29529     ? 
1 1 1   12    9   33 o  173.312   5.2997  204.655   12.133  ?   191.727   18.515  214.383   16.061  168.351   8.1994  178.273   6.7169 -9.921921 10.59942     ? 
1 1 1   12    9   34 o  241.175   5.2877  393.863   16.930  ?   396.960   22.448  389.780   25.781  242.424   6.9036  239.926   8.0112 2.497971 10.57535     ? 
1 1 1   12    9   35 o  135.681   5.0193  124.856   9.1037  ?   113.961   12.944  135.520   12.806  129.751   7.4375  141.610   6.7423 -11.85875 10.03868     ? 
1 1 1   12    9   36 o  118.158   5.1813   94.627   8.2076  ?    94.969   11.801   94.307   11.423  118.346   7.4342  117.970   7.2191 0.3765030 10.36251     ? 
1 1 1   12    9   37 o  159.698   4.9535  172.942   10.609  ?   169.803   15.040  176.051   14.966  158.235   7.0861  161.161   6.9236 -2.925827 9.907036     ? 
1 1 1   12    9   38 f   42.775   8.2785   13.066   4.9414  ?    15.679   7.0326   10.517   6.9447   46.687   11.342   38.863   12.062 7.823956 16.55708     ? 
1 1 1   12    9   39 o   32.126   8.0235   6.2716   4.3766  ?    4.3436   6.3213   8.0468   6.0656   29.667   11.361   34.584   11.333 -4.916170 16.04698     ? 
1 1 1   12    9   40 o   36.335   8.3321   8.9396   4.8819  ?    4.4655   7.4145   12.364   6.4864   31.234   12.210   41.436   11.340 -10.20233 16.66429     ? 
1 1 1   12    9   41 o   52.642   8.8844   19.336   6.0788  ?    15.851   7.6995   25.102   9.9044   46.678   12.172   58.607   12.945 -11.92828 17.76871     ? 
1 1 1   12    9   42 o   87.471   6.6789   51.272   7.6364  ?    45.220   9.5813   61.810   12.644   80.841   8.8362   94.102   10.018 -13.26026 13.35782     ? 
1 1 1   12    9   43 o   24.455   7.7727  -2.6105   4.8791  ?   -0.9602   8.8880  -3.3223   5.8373   28.137   12.327   20.773   9.4711 7.364824 15.54544     ? 
1 1 1   12    9   44 o   85.481   6.8574   53.540   7.5009  ?    41.485   11.542   62.352   9.8691   76.067   11.313   94.896   7.7536 -18.82845 13.71488     ? 
1 1 1   12    9   45 o  116.359   5.9694   94.694   9.1762  ?    94.500   14.231   94.832   12.006  115.835   9.1592  116.882   7.6579 -1.046684 11.93875     ? 
1 1 1   12    9   46 o  101.980   6.3999   73.072   8.6600  ?    72.433   11.431   73.932   13.268  101.804   8.3710  102.157   9.6831 -0.3530655 12.79981     ? 
1 1 1   12    9   47 o   57.802   7.8936   25.944   5.8890  ?    15.812   8.5251   35.193   8.1445   45.055   13.235   70.549   8.6070 -25.49405 15.78718     ? 
1 1 1   12    9   48 o  102.465   6.3282   74.204   8.6635  ?    83.645   12.820   66.269   11.754  108.515   8.8078   96.414   9.0888 12.10119 12.65636     ? 
1 1 1   12    9   49 f   50.683   8.0135   21.717   5.9378  ?    7.5125   8.9841   32.735   7.9123   34.131   13.412   67.234   8.7739 -33.10213 16.02703     ? 
1 1 1   12    9   50 o   27.039   8.0273   2.5034   4.8903  ?    3.7270   7.4002   1.5547   6.5157   28.671   11.844   25.408   10.838 3.263243 16.05458     ? 
1 1 1   12    9   51 o   31.251   8.3879   4.9804   5.2546  ?    12.478   7.9139  -0.9307   7.0271   38.726   12.956   23.776   10.657 14.94986 16.77588     ? 
1 1 1   12    9   52 o   54.670   9.1272   27.091   6.6895  ?    21.896   10.854   30.273   8.4945   47.297   15.134   62.043   10.208 -14.74580 18.25439     ? 
1 1 1   12   10    0 o  259.678   6.6256  454.287   23.007   0.0000  461.421   32.628  447.231   32.447  261.720   9.3215  257.636   9.4181 -0.000000 0.000000  0.51 
1 1 1   12   10    1 o  108.856   4.9277   78.905   7.1505   84.800   74.278   9.4985   84.956   10.863  105.204   6.7312  112.507   7.1985 -7.302620 9.855379  0.44 
1 1 1   12   10    2 o  376.665   5.0939  952.339   25.733  217.000  943.416   36.538  961.121   36.247  374.912   7.2660  378.419   7.1413 -3.506836 10.18782  0.94 
1 1 1   12   10    3 o   79.354   4.9683   43.509   5.1304  159.900   33.203   7.5361   52.412   7.0041   70.328   7.9891   88.380   5.9085 -18.05199 9.936607  0.78 
1 1 1   12   10    4 o  303.158   5.5803  616.766   22.686  123.800  626.000   32.500  607.991   31.681  305.369   7.9346  300.948   7.8485 4.421417 11.16055  0.83 
1 1 1   12   10    5 o  229.022   4.6107  352.079   14.159   27.800  348.569   20.222  355.455   19.832  227.900   6.6153  230.145   6.4244 -2.244598 9.221461  0.91 
1 1 1   12   10    6 o  433.763   5.7761  1262.55   33.234   89.900  1267.70   50.976  1258.74   43.830  434.497   8.7468  433.028   7.5463 1.469086 11.55220  0.97 
1 1 1   12   10    7 o  361.020   6.1756  877.646   28.275  125.500  882.714   34.784  867.776   48.546  362.638   7.1512  359.403   10.070 3.235504 12.35118  0.92 
1 1 1   12   10    8 o  283.222   4.9763  541.864   18.237  240.800  525.172   29.803  551.856   23.058  279.679   7.9447  286.766   5.9946 -7.086456 9.952548  0.90 
1 1 1   12   10    9 o  149.064   5.0365  150.323   9.9173   65.600  141.875   15.175  156.620   13.102  145.366   7.7830  152.761   6.3946 -7.394974 10.07304  0.87 
1 1 1   12   10   10 o  381.932   5.5733  980.016   28.234  359.500  975.577   43.223  983.319   37.289  381.143   8.4548  382.721   7.2639 -1.577454 11.14666  0.90 
1 1 1   12   10   11 o  503.399   5.7215  1701.63   38.632  154.100  1709.84   54.765  1693.49   54.504  504.608   8.0914  502.190   8.0916 2.417755 11.44308  0.96 
1 1 1   12   10   12 o  369.506   5.5509  920.155   27.186  241.200  893.743   41.454  940.087   36.012  364.800   8.4720  374.212   7.1747 -9.412689 11.10185  0.91 
1 1 1   12   10   13 o  445.438   5.8670  1328.49   34.683  240.800  1359.47   53.328  1305.79   45.659  449.883   8.8375  440.993   7.7191 8.889679 11.73398  0.97 
1 1 1   12   10   14 o  307.400   5.6204  634.552   23.174  263.300  634.732   32.773  634.372   32.773  307.444   7.9473  307.356   7.9497 0.8728027E-01 11.24087  0.88 
1 1 1   12   10   15 o  317.140   5.3282  673.030   22.450  333.900  658.982   29.630  691.965   34.400  313.293   7.0511  320.987   7.9901 -7.694641 10.65643  0.94 
1 1 1   12   10   16 o  464.440   6.0064  1455.41   37.040  178.500  1496.67   49.417  1402.50   55.956  472.049   7.8048  456.831   9.1319 15.21875 12.01281  0.75 
1 1 1   12   10   17 o  296.370   4.9029  589.714   19.485  231.100  608.939   27.739  570.990   27.376  301.141   6.8675  291.599   6.9993 9.541534 9.805776  0.88 
1 1 1   12   10   18 o  201.324   4.7333  272.124   12.779  318.600  279.099   18.148  265.263   17.999  203.885   6.6360  198.763   6.7512 5.121994 9.466562  0.74 
1 1 1   12   10   19 o  163.114   5.1822  178.993   11.190   18.400  176.907   17.222  180.517   14.721  162.270   7.9127  163.958   6.6941 -1.688904 10.36441  0.90 
1 1 1   12   10   20 o  268.377   5.2285  483.276   18.621  268.800  488.341   28.556  479.529   24.562  269.565   7.8979  267.190   6.8536 2.374542 10.45700  0.75 
1 1 1   12   10   21 o  120.039   5.5238   96.518   8.7861  141.800   94.859   11.515   98.829   13.593  118.826   7.2248  121.251   8.3578 -2.424713 11.04769  0.78 
1 1 1   12   10   22 o  474.464   8.3600  1517.50   53.203  171.700  1515.48   75.282  1519.52   75.198  474.145   11.837  474.783   11.808 -0.6373291 16.72009  0.98 
1 1 1   12   10   23 o  122.894   5.8142  101.234   9.5631  153.400  111.029   13.954   92.560   13.132  128.486   8.0971  117.303   8.3462 11.18266 11.62847  0.71 
1 1 1   12   10   24 o  377.490   6.0457  958.680   30.605  202.800  984.587   43.569  933.443   43.002  382.532   8.4914  372.448   8.6079 10.08453 12.09136  0.94 
1 1 1   12   10   25 o  427.631   6.6394  1236.39   36.030  ?   1245.45   44.379  1218.87   61.711  430.265   7.6898  424.997   10.826 5.267731 13.27879     ? 
1 1 1   12   10   26 o   32.503   7.8155   6.0967   4.3512  ?    1.7560   6.3609   9.9141   5.9651   27.058   11.057   37.947   11.049 -10.88903 15.63101     ? 
1 1 1   12   10   27 o  254.038   7.7915  441.847   21.057  ?   427.269   47.125  445.484   23.537  250.748   14.012  257.328   6.8194 -6.579300 15.58290     ? 
1 1 1   12   10   28 o  251.318   5.8992  420.826   18.780  ?   440.953   32.766  410.980   22.917  255.534   9.5599  247.102   6.9145 8.431625 11.79844     ? 
1 1 1   12   10   29 o  118.455   5.4651   93.832   8.6274  ?    88.131   11.445  101.334   13.129  114.344   7.4626  122.565   7.9862 -8.221153 10.93025     ? 
1 1 1   12   10   30 o   88.966   6.2056   54.433   7.2459  ?    59.367   9.6010   47.905   11.044   93.814   7.6300   84.117   9.7889 9.697525 12.41122     ? 
1 1 1   12   10   31 o  180.427   4.8606  219.567   11.759  ?   213.856   16.659  225.238   16.601  178.074   6.9748  182.781   6.7715 -4.706573 9.721120     ? 
1 1 1   12   10   32 o   68.318   6.8128   31.830   6.0986  ?    30.871   9.6402   32.469   7.8746   67.367   10.669   69.269   8.4754 -1.902267 13.62553     ? 
1 1 1   12   10   33 o  198.092   5.2416  266.567   13.737  ?   256.734   21.029  273.885   18.142  194.750   8.0503  201.434   6.7149 -6.683517 10.48317     ? 
1 1 1   12   10   34 o   39.063   8.2967   10.561   4.9674  ?    14.631   6.6422   5.3962   7.4827   45.377   11.023   32.749   12.403 12.62739 16.59333     ? 
1 1 1   12   10   35 o   20.807   6.6080  -2.8744   3.8836  ?   -0.7865   5.5974  -4.8124   5.3927   22.733   9.8739   18.882   8.7845 3.850582 13.21596     ? 
1 1 1   12   10   36 o   62.761   7.0001   28.100   5.5563  ?    20.310   7.9758   35.445   7.7448   53.315   11.492   72.207   7.9966 -18.89204 14.00011     ? 
1 1 1   12   10   37 o   37.238   10.016   7.1737   7.0257  ?    3.3789   10.851   9.9130   9.2191   34.889   14.370   39.587   13.957 -4.698467 20.03192     ? 
1 1 1   12   10   38 o  221.419   4.9005  333.002   14.550  ?   324.348   20.587  341.639   20.566  218.507   7.0244  224.332   6.8351 -5.825073 9.801057     ? 
1 1 1   12   10   39 o   96.660   5.5227   63.874   7.1562  ?    61.782   10.156   65.936   10.085   95.052   7.9663   98.269   7.6512 -3.217461 11.04549     ? 
1 1 1   12   10   40 f   97.353   6.3548   65.032   8.2913  ?    63.714   11.456   66.482   12.016   96.349   8.8643   98.357   9.1081 -2.007881 12.70955     ? 
1 1 1   12   10   41 o   61.792   7.6092   27.705   6.0196  ?    31.544   8.0943   22.954   9.0042   67.602   8.9268   55.981   12.325 11.62122 15.21846     ? 
1 1 1   12   10   42 o   56.898   8.7815   23.998   6.5048  ?    23.138   9.4910   24.759   8.9328   55.719   12.946   58.077   11.868 -2.357506 17.56294     ? 
1 1 1   12   10   43 o   46.084   8.6654   16.143   5.4960  ?    12.759   8.5436   18.531   7.1785   41.897   13.429   50.270   10.956 -8.373722 17.33080     ? 
1 1 1   12   10   44 f   38.243   8.5579   10.489   5.0051  ?    13.483   7.2282   7.7318   6.9372   42.404   12.109   34.083   12.097 8.320831 17.11589     ? 
1 1 1   12   10   45 o   82.344   6.9493   49.025   7.3728  ?    43.617   11.781   52.507   9.4528   77.838   11.284   86.849   8.1146 -9.011200 13.89857     ? 
1 1 1   12   10   46 o   24.552   7.6908  -2.6663   4.8892  ?   -5.6698   6.0971   2.7438   8.1831   19.459   9.1458   29.645   12.367 -10.18561 15.38170     ? 
1 1 1   12   10   47 o   45.015   9.3512   15.864   6.1133  ?    12.688   8.8389   18.777   8.4644   40.913   13.692   49.117   12.740 -8.203819 18.70244     ? 
1 1 1   12   10   48 o   37.308   8.9226   9.8806   5.8039  ?    3.1258   8.5639   15.618   7.8930   30.071   12.607   44.545   12.630 -14.47407 17.84510     ? 
1 1 1   12   10   49 o   81.692   6.5993   49.257   7.1622  ?    43.141   10.296   54.991   9.9692   76.164   10.079   87.220   8.5216 -11.05620 13.19850     ? 
1 1 1   12   10   50 o   31.386   8.4921   6.3282   5.1006  ?    9.7450   7.4635   3.3339   6.9867   35.243   12.543   27.528   11.451 7.714846 16.98418     ? 
1 1 1   12   10   51 o   30.222   8.0800   4.0438   5.0974  ?    12.303   7.4613  -3.1852   6.9803   38.420   12.569   22.023   10.158 16.39716 16.16008     ? 
1 1 1   12   10   52 o   29.797   8.8793   4.6738   5.6053  ?    9.1558   10.241   2.7566   6.6977   33.851   13.953   25.743   10.985 8.107277 17.75862     ? 
1 1 1   12   11    0 o  156.906   6.4469  166.893   13.463  180.000  166.398   19.023  167.390   19.057  156.670   9.1234  157.143   9.1113 -0.000000 0.000000  0.19 
1 1 1   12   11    1 o  362.346   5.1976  882.408   24.495   17.500  885.742   31.086  876.948   39.785  363.291   6.3795  361.401   8.2075 1.890503 10.39523  0.89 
1 1 1   12   11    2 o  479.546   5.5724  1544.06   35.829  138.500  1490.25   50.519  1598.51   50.821  471.131   7.9945  487.960   7.7648 -16.82907 11.14471  0.97 
1 1 1   12   11    3 o  492.068   5.6298  1625.65   37.156  189.200  1626.52   52.775  1624.79   52.320  492.197   7.9941  491.939   7.9292 0.2583618 11.25956  0.97 
1 1 1   12   11    4 o  400.781   5.2015  1078.28   27.959  165.500  1077.76   39.782  1078.78   39.303  400.684   7.4022  400.878   7.3096 -0.1937866 10.40301  0.84 
1 1 1   12   11    5 o  210.103   5.0192  297.563   13.884  317.600  289.627   21.676  303.085   18.079  207.698   7.7808  212.508   6.3426 -4.810074 10.03842  0.89 
1 1 1   12   11    6 o  349.868   4.9964  821.313   23.441  195.200  844.048   33.548  799.625   32.768  354.597   7.0536  345.138   7.0783 9.458588 9.992773  0.95 
1 1 1   12   11    7 o  740.500   7.6044  3685.81   74.807  187.800  3687.62   99.191  3683.43  113.916  740.824   9.9824  740.177   11.474 0.6464844 15.20878  0.99 
1 1 1   12   11    8 o  488.928   6.0727  1602.94   39.469   96.600  1586.88   52.306  1624.19   60.147  486.132   8.0218  491.725   9.1194 -5.593079 12.14547  0.94 
1 1 1   12   11    9 o  117.593   4.8662   90.571   7.4188  108.000  101.416   12.460   84.614   9.2343  122.904   7.5581  112.283   6.1314 10.62048 9.732387  0.87 
1 1 1   12   11   10 o  721.335   6.9362  3495.62   67.103  101.500  3561.76   95.498  3431.12   94.310  728.078   9.7789  714.592   9.8395 13.48584 13.87240  0.98 
1 1 1   12   11   11 o  616.422   6.8360  2560.27   55.973  353.000  2607.69   74.549  2499.00   84.743  623.069   8.9203  609.776   10.361 13.29224 13.67203  0.98 
1 1 1   12   11   12 o  200.948   4.7328  271.068   12.756  249.800  267.836   18.039  274.301   18.040  199.749   6.7327  202.148   6.6533 -2.398453 9.465504  0.51 
1 1 1   12   11   13 o  323.537   5.3408  701.479   22.934   55.300  712.438   35.192  693.391   30.236  325.702   8.0557  321.373   7.0144 4.328613 10.68157  0.90 
1 1 1   12   11   14 o  430.039   6.5924  1248.15   35.849  226.100  1226.81   61.812  1258.97   44.007  427.105   10.790  432.972   7.5776 -5.867798 13.18488  0.97 
1 1 1   12   11   15 o  126.374   5.2233  106.359   8.7558   82.700  113.087   13.589  101.584   11.449  129.752   7.8082  122.996   6.9400 6.755394 10.44665  0.78 
1 1 1   12   11   16 o  627.435   6.9283  2647.67   57.712  241.100  2653.08   76.402  2640.48   88.070  628.295   9.0661  626.576   10.479 1.718384 13.85666  0.93 
1 1 1   12   11   17 o  201.348   4.7089  272.212   12.716  287.900  267.447   17.957  277.005   18.010  199.579   6.7079  203.117   6.6105 -3.538681 9.417765  0.96 
1 1 1   12   11   18 o  105.977   5.3784   75.133   7.6197   88.500   71.758   10.282   79.243   11.348  103.353   7.4171  108.601   7.7906 -5.247200 10.75673  0.71 
1 1 1   12   11   19 o  366.981   5.1472  904.797   25.336  136.600  909.529   35.935  900.121   35.726  367.935   7.2815  366.028   7.2769 1.907379 10.29437  0.94 
1 1 1   12   11   20 o  533.738   6.4261  1915.76   45.508  209.200  1916.45   69.661  1915.24   60.107  533.713   9.7310  533.762   8.3956 -0.4876709E-01 12.85217  0.97 
1 1 1   12   11   21 o  107.419   29.504   58.170   60.665  243.400   64.715   80.262   49.449   92.653  107.723   40.665  107.116   42.759 0.6069641 59.00781  0.38 
1 1 1   12   11   22 o  235.236   6.2543  376.602   19.326  170.800  395.917   25.300  349.543   29.946  242.651   7.7735  227.820   9.7998 14.83043 12.50853  0.54 
1 1 1   12   11   23 o  269.460   6.2709  489.831   22.310   94.400  495.282   29.180  482.160   34.614  271.357   8.0170  267.563   9.6449 3.793976 12.54178  0.91 
1 1 1   12   11   24 o  364.323   6.2664  890.439   29.039  ?   883.092   35.716  904.767   49.879  362.353   7.3486  366.295   10.152 -3.942139 12.53278     ? 
1 1 1   12   11   25 o   97.075   5.3651   63.393   6.9834  ?    64.562   10.036   62.295   9.7236   97.940   7.6395   96.210   7.5350 1.730354 10.73026     ? 
1 1 1   12   11   26 o   82.222   8.3661   42.270   7.6387  ?    52.191   17.080   39.789   8.5404   87.596   14.537   76.848   8.2855 10.74776 16.73227     ? 
1 1 1   12   11   27 o  114.628   6.4145   88.589   9.6027  ?    88.985   15.466   88.340   12.250  114.757   10.048  114.499   7.9763 0.2576447 12.82900     ? 
1 1 1   12   11   28 o  280.029   5.3269  527.532   19.787  ?   535.594   30.423  521.621   26.050  281.779   8.0495  278.279   6.9790 3.499756 10.65372     ? 
1 1 1   12   11   29 o  380.775   5.2534  977.614   26.831  ?   982.169   38.048  973.110   37.841  381.656   7.4325  379.894   7.4264 1.762482 10.50683     ? 
1 1 1   12   11   30 o  178.269   5.2627  215.005   12.454  ?   218.511   16.549  210.428   18.912  180.033   6.8534  176.506   7.9884 3.526596 10.52533     ? 
1 1 1   12   11   31 o   75.768   5.8611   38.790   5.9231  ?    44.569   8.5587   33.477   8.2054   81.212   7.8571   70.323   8.6991 10.88816 11.72218     ? 
1 1 1   12   11   32 o  119.462   5.0912   96.277   8.1511  ?   101.880   11.739   91.060   11.327  122.823   7.1258  116.101   7.2735 6.722061 10.18239     ? 
1 1 1   12   11   33 o  110.365   5.6031   82.544   8.1533  ?    82.248   12.743   82.749   10.609  110.096   8.6294  110.633   7.1493 -0.5368423 11.20617     ? 
1 1 1   12   11   34 o  160.518   5.3869  175.573   11.439  ?   181.024   15.123  168.284   17.487  163.597   6.8920  157.439   8.2809 6.157455 10.77378     ? 
1 1 1   12   11   35 o  146.833   4.9781  146.083   9.8039  ?   146.632   13.919  145.543   13.812  147.104   7.0543  146.563   7.0258 0.5413513 9.956120     ? 
1 1 1   12   11   36 o   76.715   6.1880   40.532   6.2640  ?    49.065   8.8977   32.147   8.8202   84.930   7.8107   68.500   9.5998 16.43024 12.37591     ? 
1 1 1   12   11   37 o   59.013   7.4374   25.719   5.5291  ?    14.415   7.9055   36.544   7.7359   44.795   12.619   73.231   7.8757 -28.43559 14.87481     ? 
1 1 1   12   11   38 o   77.709   5.8654   41.341   6.1079  ?    39.918   8.7153   42.715   8.5625   76.353   8.5100   79.064   8.0742 -2.710747 11.73084     ? 
1 1 1   12   11   39 o   49.222   7.9236   17.396   5.1321  ?    20.799   7.4759   14.363   7.0580   53.889   10.720   44.556   11.671 9.333076 15.84711     ? 
1 1 1   12   11   40 o   76.595   7.3020   38.611   7.0357  ?    26.980   8.8762   58.271   11.540   61.308   11.207   91.883   9.3637 -30.57511 14.60402     ? 
1 1 1   12   11   41 f   61.798   7.8825   28.135   6.1555  ?    23.943   9.7060   30.956   7.9612   56.752   13.026   66.844   8.8796 -10.09162 15.76501     ? 
1 1 1   12   11   42 o   41.689   9.2521   13.044   5.7866  ?    7.9786   10.458   15.279   6.9470   37.812   14.579   45.566   11.396 -7.754005 18.50424     ? 
1 1 1   12   11   43 o   43.517   9.1254   13.957   5.6625  ?    12.404   7.4412   16.094   8.7275   40.936   12.447   46.098   13.348 -5.161758 18.25089     ? 
1 1 1   12   11   44 o   43.341   7.2281   14.452   5.3479  ?   -2.4087   8.4612   25.669   6.9011   26.104   11.698   60.578   8.4934 -34.47318 14.45610     ? 
1 1 1   12   11   45 o   34.309   8.0076   7.1904   4.7278  ?    13.577   6.8537   1.3922   6.5304   42.538   11.663   26.080   10.975 16.45786 16.01521     ? 
1 1 1   12   11   46 o   33.381   8.5333   7.5213   4.9157  ?    8.8669   6.1923   5.2280   8.0837   34.925   11.451   31.838   12.655 3.087872 17.06668     ? 
1 1 1   12   11   47 o   77.189   6.4773   42.500   6.6248  ?    34.564   9.1613   51.198   9.5911   69.266   9.8608   85.111   8.4015 -15.84512 12.95456     ? 
1 1 1   12   11   48 o   34.255   8.3680   8.1865   5.0066  ?    3.2380   7.1312   12.996   7.0306   28.053   11.611   40.457   12.053 -12.40327 16.73607     ? 
1 1 1   12   11   49 o   29.773   8.3249   5.0680   4.9082  ?    6.4469   7.3449   3.9555   6.5975   31.541   12.202   28.005   11.328 3.536121 16.64985     ? 
1 1 1   12   11   50 o   35.827   9.0735   10.231   5.5342  ?    10.642   7.8006   9.8147   7.8526   36.336   12.835   35.318   12.829 1.018818 18.14704     ? 
1 1 1   12   11   51 o   23.400   7.1887  -1.7492   4.7377  ?   -9.9789   6.9230   5.4998   6.4974   18.034   8.7954   28.765   11.373 -10.73084 14.37739     ? 
1 1 1   12   12    0 o  703.062   9.6423  3324.33   90.846  180.000  3275.34  127.859  3374.27  129.100  697.821   13.672  708.303   13.600 0.000000 0.000000  1.00 
1 1 1   12   12    1 o  608.733   6.4673  2494.37   51.181  228.300  2510.73   64.953  2467.58   83.123  611.493   7.9192  605.973   10.227 5.519409 12.93460  0.94 
1 1 1   12   12    2 o  262.284   4.7036  461.330   16.537  246.900  484.684   23.756  439.372   23.035  268.720   6.5909  255.847   6.7124 12.87306 9.407248  0.53 
1 1 1   12   12    3 o  169.499   4.8995  193.258   10.963  341.800  190.552   17.028  195.173   14.327  168.470   7.5357  170.529   6.2635 -2.059280 9.798914  0.85 
1 1 1   12   12    4 o  167.144   4.5568  187.059   10.200  329.900  202.060   14.805  173.503   14.074  173.509   6.3614  160.778   6.5262 12.73099 9.113667  0.81 
1 1 1   12   12    5 o  178.974   4.9444  211.756   11.677   3.3000  232.669   18.569  198.075   15.019  186.161   7.4367  171.786   6.5180 14.37471 9.888857  0.81 
1 1 1   12   12    6 o  408.208   5.6561  1111.76   30.578  246.500  1162.76   47.606  1075.94   39.896  416.092   8.5300  400.325   7.4301 15.76721 11.31228  0.92 
1 1 1   12   12    7 o  562.048   6.4922  2124.85   48.500  195.200  2143.20   64.548  2101.06   73.498  564.902   8.5189  559.193   9.7991 5.709167 12.98440  0.97 
1 1 1   12   12    8 o  252.215   5.0914  428.509   17.082  169.400  439.290   22.903  414.992   25.644  255.820   6.6746  248.609   7.6902 7.211609 10.18281  0.83 
1 1 1   12   12    9 o  452.160   5.6404  1371.61   33.056  167.000  1377.93   54.301  1367.90   41.666  452.912   8.9386  451.409   6.8816 1.502808 11.28071  0.97 
1 1 1   12   12   10 o  470.184   5.5677  1484.44   35.111  169.000  1506.52   49.876  1462.74   49.436  473.652   7.8506  466.716   7.8970 6.936218 11.13530  0.95 
1 1 1   12   12   11 o  416.050   5.3055  1162.34   29.607  183.100  1157.86   41.902  1166.80   41.839  415.248   7.5232  416.851   7.4830 -1.603424 10.61100  0.89 
1 1 1   12   12   12 o  427.272   5.3520  1226.02   30.671  329.500  1237.88   43.489  1214.27   43.263  429.330   7.5521  425.213   7.5855 4.116821 10.70395  0.97 
1 1 1   12   12   13 o  157.781   4.6809  167.164   9.9036  301.700  172.088   14.034  162.280   13.978  160.098   6.5352  155.464   6.7033 4.633896 9.361818  0.88 
1 1 1   12   12   14 o  218.680   5.1351  322.264   14.867  345.100  314.007   22.787  328.383   19.617  216.208   7.8575  221.154   6.6133 -4.945908 10.27016  0.94 
1 1 1   12   12   15 o  620.878   6.8833  2587.46   56.696   8.5000  2619.70   87.089  2563.75   74.691  624.121   10.403  617.636   9.0160 6.484924 13.76651  0.97 
1 1 1   12   12   16 o  212.074   4.7239  301.987   13.437  150.400  305.461   19.100  298.584   18.906  213.282   6.6767  210.867   6.6844 2.414932 9.447715  0.95 
1 1 1   12   12   17 o  218.583   5.8584  325.492   16.137  266.600  334.330   19.839  308.219   27.737  223.114   6.6294  214.051   9.6610 9.062805 11.71684  0.92 
1 1 1   12   12   18 o  446.271   5.4761  1338.35   32.779  200.300  1334.49   46.378  1342.21   46.334  445.626   7.7593  446.917   7.7295 -1.290802 10.95225  0.97 
1 1 1   12   12   19 o  351.762   5.0961  831.338   24.044  234.700  830.859   34.056  831.814   33.952  351.660   7.2202  351.864   7.1939 -0.2043762 10.19226  0.92 
1 1 1   12   12   20 o  179.468   5.2065  216.017   12.399   95.600  219.635   19.045  213.356   16.336  180.742   7.8559  178.194   6.8347 2.548172 10.41291  0.76 
1 1 1   12   12   21 o   94.531   5.5176   60.076   6.9690  122.900   67.374   10.014   53.223   9.7044  100.107   7.4581   88.954   8.1335 11.15282 11.03529  0.71 
1 1 1   12   12   22 o  312.147   7.8123  658.335   26.402  215.300  659.148   29.628  655.199   58.185  313.141   7.0541  311.154   13.942 1.987152 15.62454  0.95 
1 1 1   12   12   23 o  436.351   6.6935  1289.92   37.061  ?   1304.29   45.692  1262.30   63.363  440.276   7.7373  432.427   10.924 7.848694 13.38693     ? 
1 1 1   12   12   24 o   99.225   5.3954   66.347   7.1705  ?    64.442   10.325   68.122   9.9657   97.836   7.8682  100.614   7.3846 -2.777786 10.79076     ? 
1 1 1   12   12   25 o   69.560   8.6553   29.529   6.6587  ?    41.005   14.674   26.553   7.4723   76.364   14.861   62.756   8.8772 13.60803 17.31059     ? 
1 1 1   12   12   26 o  259.902   5.2678  452.135   18.146  ?   472.428   28.161  437.727   23.729  264.786   7.9293  255.017   6.9371 9.769241 10.53551     ? 
1 1 1   12   12   27 o   69.556   6.1747   32.691   5.7565  ?    31.817   8.2230   33.531   8.0612   68.632   8.9326   70.479   8.5274 -1.847061 12.34937     ? 
1 1 1   12   12   28 o  224.635   5.1708  338.564   15.495  ?   325.641   20.694  355.054   23.376  219.826   7.0184  229.445   7.5955 -9.619095 10.34168     ? 
1 1 1   12   12   29 o  204.528   5.8380  282.900   15.126  ?   281.906   26.064  283.404   18.573  204.004   9.5251  205.052   6.7530 -1.047989 11.67608     ? 
1 1 1   12   12   30 o  180.579   5.2363  219.668   12.557  ?   216.688   16.580  223.678   19.231  179.226   6.8969  181.931   7.8808 -2.705765 10.47257     ? 
1 1 1   12   12   31 o   35.816   7.5052   6.1462   4.7374  ?   -2.7166   6.3993   16.893   7.0468   22.784   10.194   48.848   11.018 -26.06339 15.01044     ? 
1 1 1   12   12   32 o  265.512   4.9190  476.405   17.516  ?   470.421   24.852  482.311   24.691  263.836   7.0226  267.188   6.8897 -3.351776 9.837942     ? 
1 1 1   12   12   33 o  189.467   5.2350  242.856   13.147  ?   244.300   20.226  241.799   17.300  189.819   7.9441  189.115   6.8200 0.7032623 10.47002     ? 
1 1 1   12   12   34 o  155.688   5.3027  163.437   10.983  ?   157.113   14.516  171.906   16.798  152.277   7.1070  159.100   7.8718 -6.823532 10.60541     ? 
1 1 1   12   12   35 o   53.325   7.6868   20.446   5.4058  ?    12.722   7.6483   28.156   7.6417   42.424   12.556   64.226   8.8706 -21.80127 15.37369     ? 
1 1 1   12   12   36 o   61.308   6.9426   26.463   5.5048  ?    22.440   7.9156   30.232   7.6606   56.104   10.912   66.513   8.5868 -10.40908 13.88520     ? 
1 1 1   12   12   37 o   60.494   6.6603   25.161   5.3983  ?    24.596   7.7608   25.691   7.5137   59.795   9.6766   61.193   9.1544 -1.398163 13.32061     ? 
1 1 1   12   12   38 o   58.698   7.0739   24.150   5.4481  ?    24.198   7.9053   24.107   7.5189   58.265   10.502   59.131   9.4801 -0.8657227 14.14771     ? 
1 1 1   12   12   39 o   93.519   6.4558   58.921   7.8703  ?    55.167   9.8894   65.405   12.998   89.765   8.2137   97.273   9.9622 -7.508148 12.91163     ? 
1 1 1   12   12   40 o   86.605   5.8533   51.794   6.7765  ?    49.419   9.8432   53.935   9.3431   84.601   8.6744   88.609   7.8612 -4.008484 11.70655     ? 
1 1 1   12   12   41 o   29.918   8.7179  -4.9434   4.6299  ?    13.425   11.662  -8.3803   5.0445   44.145   15.683   15.691   7.6199 28.45345 17.43579     ? 
1 1 1   12   12   42 o   57.821   7.7282   24.224   5.7881  ?    34.162   8.5017   15.638   7.9023   69.926   9.0644   45.716   12.519 24.21057 15.45633     ? 
1 1 1   12   12   43 o   91.925   6.3612   58.165   7.7596  ?    49.174   10.188   70.586   11.975   83.598   9.0856  100.251   8.9056 -16.65264 12.72235     ? 
1 1 1   12   12   44 o   31.316   8.3491   5.6001   4.8906  ?    2.5344   7.6151   7.7523   6.3804   28.910   11.985   33.722   11.628 -4.812361 16.69825     ? 
1 1 1   12   12   45 o   62.277   7.6275   28.823   6.0848  ?    21.017   8.5132   36.977   8.7003   52.329   12.331   72.225   8.9810 -19.89558 15.25503     ? 
1 1 1   12   12   46 o   28.443   8.7960   0.3217   6.2641  ?    2.0956   7.7745  -2.9611   10.576   28.365   11.958   28.521   12.903 -0.1559258 17.59204     ? 
1 1 1   12   12   47 o   54.194   7.9161   22.807   5.6805  ?    14.710   8.0842   30.704   7.9835   43.091   12.945   65.297   9.1154 -22.20583 15.83220     ? 
1 1 1   12   12   48 o   40.356   8.7998   12.889   5.2480  ?    15.361   7.8049   10.849   7.0902   43.496   12.631   37.215   12.256 6.280792 17.59960     ? 
1 1 1   12   12   49 o   25.112   7.5585   1.1480   4.6673  ?   -3.0449   6.9905   4.5206   6.2694   22.224   10.219   27.999   11.140 -5.774729 15.11702     ? 
1 1 1   12   12   50 o   31.851   8.6740   7.0714   5.2721  ?    8.9211   7.5292   5.2920   7.3847   33.960   12.527   29.742   12.001 4.217615 17.34805     ? 
1 1 1   12   12   51 o   70.351   7.5523   40.636   6.7673  ?    33.172   9.8213   47.384   9.3379   62.010   12.243   78.692   8.8469 -16.68231 15.10467     ? 
1 1 1   12   13    0 f  120.913   6.6772  100.166   10.624   0.0000   89.597   14.992  110.827   15.057  114.246   9.9578  127.579   8.8983 0.000000 0.000000  0.19 
1 1 1   12   13    1 o  278.147   4.8545  513.592   17.637  237.600  495.202   22.335  544.055   28.746  271.632   6.1304  284.662   7.5288 -13.02979 9.709003  0.87 
1 1 1   12   13    2 o  434.147   5.3570  1264.79   31.184  101.400  1311.04   44.659  1220.79   43.563  441.891   7.5347  426.404   7.6168 15.48627 10.71391  0.97 
1 1 1   12   13    3 o  173.180   4.9104  201.256   11.343  267.000  200.638   15.248  202.022   16.973  172.891   6.5755  173.469   7.2947 -0.5778503 9.820866  0.91 
1 1 1   12   13    4 o  351.584   5.0062  829.946   23.604  240.700  823.019   33.622  836.678   33.145  350.133   7.1593  353.034   6.9997 -2.901672 10.01250  0.83 
1 1 1   12   13    5 o  566.656   6.0319  2155.70   45.835  119.700  2216.77   65.574  2097.35   64.093  574.503   8.5097  558.810   8.5512 15.69385 12.06386  0.97 
1 1 1   12   13    6 o  303.342   5.2785  620.761   21.125  164.100  600.885   32.707  634.988   27.672  299.122   8.1521  307.562   6.7078 -8.439819 10.55708  0.79 
1 1 1   12   13    7 o   75.249   5.2490   38.926   5.1575  314.700   33.087   7.8841   43.295   6.8189   70.186   8.3748   80.312   6.3301 -10.12625 10.49796  0.83 
1 1 1   12   13    8 o  155.238   5.0886  164.438   10.424   43.400  186.362   14.221  138.979   15.325  166.623   6.3633  143.853   7.9424 22.76944 10.17712  0.55 
1 1 1   12   13    9 o  387.218   5.5945  1005.69   28.725  177.100  1016.16   44.184  998.018   37.806  388.920   8.4699  385.517   7.3112 3.403259 11.18896  0.96 
1 1 1   12   13   10 o  388.344   5.1756  1012.76   26.958  272.300  1024.83   38.241  1000.83   38.010  390.646   7.2982  386.042   7.3407 4.603668 10.35129  0.96 
1 1 1   12   13   11 f  226.709   4.6875  345.137   14.251  275.900  337.595   20.160  352.671   20.149  224.230   6.7031  229.188   6.5543 -4.958069 9.374978  0.80 
1 1 1   12   13   12 o  440.389   5.8834  1307.85   34.348  237.000  1269.74   52.330  1336.69   45.528  434.667   8.9757  446.110   7.6088 -11.44263 11.76673  0.96 
1 1 1   12   13   13 o  453.518   5.4900  1381.53   33.396  209.100  1386.96   47.322  1376.14   47.136  454.405   7.7642  452.630   7.7640 1.775085 10.98009  0.93 
1 1 1   12   13   14 o  132.707   4.8178  118.264   8.5752  287.200  116.501   12.103  120.041   12.151  131.713   6.8508  133.701   6.7759 -1.988083 9.635685  0.81 
1 1 1   12   13   15 o  263.899   5.5471  467.698   19.628  333.500  483.375   28.146  452.855   27.387  268.203   7.8241  259.595   7.8654 8.607666 11.09419  0.93 
1 1 1   12   13   16 o  478.744   6.0829  1541.96   38.623  332.200  1534.09   59.135  1547.82   51.006  477.586   9.2314  479.901   7.9240 -2.314392 12.16587  0.96 
1 1 1   12   13   17 o  253.733   4.8117  432.570   16.366  290.200  414.504   23.104  450.765   23.186  248.406   6.9343  259.060   6.6727 -10.65335 9.623419  0.65 
1 1 1   12   13   18 f  352.504   6.7660  836.217   31.990  103.600  826.829   45.181  845.654   45.299  350.514   9.6101  354.493   9.5270 -3.978302 13.53210  0.87 
1 1 1   12   13   19 o  312.147   5.3329  655.638   22.132  338.900  659.565   29.464  650.552   33.527  313.273   7.0120  311.022   8.0367 2.250702 10.66572  0.57 
1 1 1   12   13   20 o  190.959   5.4658  245.333   13.991  308.500  240.794   20.026  249.660   19.554  189.222   7.8905  192.695   7.5656 -3.473663 10.93152  0.80 
1 1 1   12   13   21 o  222.944   5.7783  337.056   16.427  ?   343.124   20.395  325.850   27.716  225.940   6.7298  219.947   9.3948 5.993057 11.55652     ? 
1 1 1   12   13   22 o  299.666   6.0891  606.597   23.027  ?   610.102   28.192  599.573   39.911  301.191   6.9785  298.142   9.9805 3.048981 12.17823     ? 
1 1 1   12   13   23 o  412.020   6.1864  1144.05   34.188  ?   1142.95   48.205  1145.16   48.495  411.826   8.7268  412.214   8.7710 -0.3880920 12.37288     ? 
1 1 1   12   13   24 o  269.768   7.7847  499.567   22.433  ?   479.754   49.843  504.599   25.121  265.677   13.987  273.859   6.8389 -8.182037 15.56940     ? 
1 1 1   12   13   25 o  122.290   5.9512  101.305   9.2382  ?    99.389   15.792  102.302   11.391  121.297   9.7067  123.283   6.8884 -1.985443 11.90249     ? 
1 1 1   12   13   26 o   41.498   7.9380   12.125   4.5296  ?    11.014   6.7137   13.054   6.1366   39.942   11.748   43.054   10.678 -3.112186 15.87602     ? 
1 1 1   12   13   27 o  177.252   4.8626  211.721   11.559  ?   208.801   16.416  214.592   16.278  176.031   6.9527  178.473   6.7999 -2.442596 9.725164     ? 
1 1 1   12   13   28 o  213.894   4.7974  308.393   13.762  ?   308.941   19.584  307.858   19.345  214.076   6.8203  213.712   6.7485 0.3638458 9.594722     ? 
1 1 1   12   13   29 o   93.523   6.0743   59.267   7.5985  ?    58.112   11.107   60.282   10.418   92.631   8.9394   94.415   8.2265 -1.784218 12.14856     ? 
1 1 1   12   13   30 o  122.039   4.9975  100.552   8.1791  ?   100.817   11.682  100.296   11.455  122.190   7.1279  121.888   7.0068 0.3022766 9.995078     ? 
1 1 1   12   13   31 o  107.969   5.6345   78.569   8.1039  ?    75.879   10.768   82.082   12.306  105.898   7.5811  110.040   8.3377 -4.141373 11.26906     ? 
1 1 1   12   13   32 o  259.949   4.9025  456.969   17.092  ?   453.799   24.296  460.074   24.049  259.038   6.9927  260.860   6.8732 -1.821747 9.805073     ? 
1 1 1   12   13   33 o   47.252   8.0082   15.673   4.9171  ?    17.381   7.8977   14.592   6.2835   49.241   12.055   45.263   10.546 3.977859 16.01646     ? 
1 1 1   12   13   34 o   46.802   8.4633   15.837   5.3122  ?    16.799   7.0076   14.538   8.1453   48.474   11.027   45.130   12.842 3.344208 16.92657     ? 
1 1 1   12   13   35 o   97.710   5.4085   65.101   7.0745  ?    62.053   10.157   67.973   9.8595   95.430   7.9350   99.991   7.3514 -4.560509 10.81695     ? 
1 1 1   12   13   36 o   28.416   7.8261   3.1986   4.3865  ?    5.8235   6.3484   0.8004   6.0681   31.654   11.529   25.178   10.586 6.476284 15.65230     ? 
1 1 1   12   13   37 f  137.874   5.0563  129.511   9.3499  ?   131.587   13.308  127.486   13.140  138.969   7.1393  136.780   7.1621 2.189804 10.11260     ? 
1 1 1   12   13   38 o  103.028   5.7458   72.344   7.9132  ?    69.668   10.684   75.596   11.777  100.983   7.8882  105.074   8.3565 -4.091164 11.49153     ? 
1 1 1   12   13   39 o   22.103   7.0048  -2.3651   4.2908  ?   -2.3633   5.9892  -2.3669   6.1502   21.938   9.8355   22.269   9.9766 -0.3311596 14.00958     ? 
1 1 1   12   13   40 o   33.947   8.4312   7.4643   4.9317  ?    3.2127   7.9700   10.102   6.2778   30.374   12.390   37.520   11.438 -7.146044 16.86234     ? 
1 1 1   12   13   41 o   93.383   6.6985   63.815   7.9001  ?    50.197   12.626   72.577   10.127   84.047   11.200  102.718   7.3506 -18.67135 13.39692     ? 
1 1 1   12   13   42 o   74.935   6.6409   38.737   6.6014  ?    46.212   10.279   33.489   8.6124   80.924   9.4697   68.946   9.3130 11.97841 13.28186     ? 
1 1 1   12   13   43 o   28.749   8.2397   2.5022   5.0592  ?   -0.6067   6.8664   6.1942   7.4827   24.839   10.860   32.660   12.395 -7.821335 16.47945     ? 
1 1 1   12   13   44 o   69.080   7.8807   35.922   6.8631  ?    30.157   10.583   40.106   9.0160   62.774   12.997   75.387   8.9165 -12.61335 15.76149     ? 
1 1 1   12   13   45 f   28.942   7.9266   3.4847   4.6561  ?   -0.8239   6.4407   8.2016   6.7390   23.665   10.427   34.219   11.941 -10.55328 15.85316     ? 
1 1 1   12   13   46 o   46.428   10.067   14.703   8.5884  ?    31.275   11.960  -2.9393   12.340   62.244   14.581   30.612   13.885 31.63265 20.13469     ? 
1 1 1   12   13   47 o  156.549   5.2518  174.293   11.006  ?   163.054   15.617  185.381   15.512  151.202   7.7004  161.897   7.1436 -10.69466 10.50365     ? 
1 1 1   12   13   48 o   51.954   7.8271   21.978   5.7534  ?    8.8272   8.1503   35.041   8.1229   34.657   12.984   69.251   8.7450 -34.59399 15.65424     ? 
1 1 1   12   13   49 o   33.965   8.6345   8.9071   5.0217  ?    8.1706   7.4447   9.5218   6.8021   33.193   12.414   34.737   12.004 -1.543739 17.26893     ? 
1 1 1   12   13   50 o   25.890   7.8287   2.5555   4.8142  ?    3.0138   7.0992   2.1653   6.5505   26.600   11.329   25.180   10.807 1.419415 15.65738     ? 
1 1 1   12   14    0 o  374.450   8.2315  936.564   36.066  180.000  960.820   71.447  928.269   41.780  377.290   14.164  371.610   8.3918 -0.000000 0.000000  1.00 
1 1 1   12   14    1 o  201.760   4.7665  275.974   12.505  162.000  284.915   15.988  261.884   20.070  206.038   5.7852  197.481   7.5769 8.556442 9.532977  0.45 
1 1 1   12   14    2 o  472.401   5.5436  1498.99   35.115   38.200  1455.85   49.633  1542.22   49.688  465.585   7.9479  479.216   7.7302 -13.63144 11.08717  0.98 
1 1 1   12   14    3 o  228.362   4.6421  350.164   14.211   23.500  347.651   20.407  352.529   19.800  227.562   6.6857  229.161   6.4418 -1.599380 9.284196  0.49 
1 1 1   12   14    4 o  208.856   4.6052  292.479   12.893  216.900  303.435   18.642  282.434   17.850  212.600   6.5374  205.113   6.4880 7.487717 9.210450  0.80 
1 1 1   12   14    5 o  652.135   6.5206  2857.50   57.030  204.800  2907.47   81.351  2809.22   79.972  657.739   9.2212  646.530   9.2220 11.20923 13.04130  0.98 
1 1 1   12   14    6 o  215.192   4.6459  310.791   13.398  221.200  313.514   19.391  308.303   18.535  216.089   6.6901  214.294   6.4484 1.794708 9.291884  0.83 
1 1 1   12   14    7 o  988.184   9.3663  6578.28  122.784   22.300  6584.54  188.095  6573.62  162.080  988.260   14.190  988.109   12.229 0.1515503 18.73257  0.99 
1 1 1   12   14    8 o  485.124   5.6133  1580.76   36.522  155.400  1594.34   52.097  1567.64   51.214  487.168   7.9728  483.079   7.9039 4.089478 11.22667  0.95 
1 1 1   12   14    9 o  270.733   5.1854  493.488   18.579  351.500  484.413   28.571  500.137   24.457  268.539   7.9321  272.927   6.6808 -4.388184 10.37071  0.91 
1 1 1   12   14   10 o  552.263   6.1480  2028.55   43.994  316.100  2129.06   73.063  1971.39   55.102  562.755   9.6795  541.769   7.5828 20.98590 12.29603  0.97 
1 1 1   12   14   11 o  311.819   4.9046  652.967   20.511   41.900  643.492   29.007  662.442   29.008  309.554   6.9863  314.085   6.8856 -4.530914 9.809211  0.94 
1 1 1   12   14   12 o  385.845   5.5941  1002.95   28.677  325.700  1020.33   38.208  980.527   43.396  389.737   7.3090  381.953   8.4707 7.783478 11.18812  0.95 
1 1 1   12   14   13 o  298.705   4.8856  599.362   19.572  184.300  587.584   27.648  611.194   27.709  295.759   6.9694  301.651   6.8485 -5.891876 9.771148  0.87 
1 1 1   12   14   14 o   68.543   5.7793   31.567   5.3120  182.200   32.125   7.6156   31.038   7.4130   69.132   8.2129   67.955   8.1331 1.177330 11.55850  0.61 
1 1 1   12   14   15 o  330.690   4.9971  734.659   22.164  107.000  728.060   31.359  741.245   31.331  329.204   7.1019  332.177   7.0319 -2.973145 9.994240  0.94 
1 1 1   12   14   16 o  553.366   6.4815  2048.96   47.565  346.000  2131.54   73.594  1989.72   62.333  562.777   9.7494  543.955   8.5434 18.82190 12.96308  0.88 
1 1 1   12   14   17 o  312.173   5.3652  653.595   22.211   20.600  665.353   34.213  645.030   29.200  314.540   8.1095  309.806   7.0270 4.733978 10.73048  0.92 
1 1 1   12   14   18 o   18.097   6.0053  -6.2675   3.8259  318.600  -2.5659   4.8379 -12.4463   6.2507   19.450   8.7696   16.743   8.2065 2.706423 12.01051  0.58 
1 1 1   12   14   19 o  233.140   7.6961  380.778   19.282  ?   391.049   21.731  342.762   41.808  241.218   6.7167  225.062   13.849 16.15540 15.39223     ? 
1 1 1   12   14   20 o   86.800   7.6790   50.216   8.8345  ?    54.854   13.806   47.000   11.497   90.122   11.421   83.478   10.268 6.644386 15.35795     ? 
1 1 1   12   14   21 o  199.516   4.7965  267.676   12.834  ?   273.896   18.258  261.599   18.045  201.810   6.7450  197.221   6.8213 4.588394 9.592969     ? 
1 1 1   12   14   22 o  398.289   6.1108  1069.12   32.645  ?   1069.46   46.026  1068.77   46.309  398.361   8.6140  398.218   8.6699 0.1430054 12.22167     ? 
1 1 1   12   14   23 o  363.534   8.4634  900.956   35.525  ?   884.144   71.206  906.527   40.991  360.317   14.734  366.752   8.3329 -6.435272 16.92676     ? 
1 1 1   12   14   24 o  319.321   5.4598  691.781   23.066  ?   656.370   35.149  718.565   30.570  311.955   8.4003  326.688   6.9764 -14.73303 10.91955     ? 
1 1 1   12   14   25 o  133.250   4.9044  119.569   8.7634  ?   123.237   12.521  116.048   12.270  135.255   6.9017  131.245   6.9698 4.010147 9.808779     ? 
1 1 1   12   14   26 o  158.423   4.8283  169.057   10.256  ?   175.841   14.631  162.503   14.380  161.555   6.7518  155.292   6.9039 6.263901 9.656642     ? 
1 1 1   12   14   27 o  105.753   5.1791   75.424   7.3445  ?    77.487   10.525   73.467   10.253  107.162   7.3227  104.345   7.3261 2.816711 10.35828     ? 
1 1 1   12   14   28 o  315.425   5.0308  671.487   21.283  ?   664.706   30.176  678.197   30.021  313.825   7.1689  317.024   7.0600 -3.199158 10.06162     ? 
1 1 1   12   14   29 o  118.091   5.0408   94.067   7.9789  ?    99.002   11.490   89.471   11.088  121.085   7.0748  115.097   7.1823 5.988007 10.08163     ? 
1 1 1   12   14   30 f  226.179   5.5648  347.170   16.843  ?   325.858   24.093  367.541   23.555  219.285   8.1913  233.074   7.5347 -13.78876 11.12970     ? 
1 1 1   12   14   31 o   65.361   6.6869   28.826   5.8328  ?    26.439   7.7872   31.876   8.8036   62.322   9.3156   68.400   9.5958 -6.077221 13.37381     ? 
1 1 1   12   14   32 o   99.288   6.1830   67.151   8.2316  ?    66.028   11.721   68.243   11.563   98.446   8.8768  100.131   8.6093 -1.683968 12.36602     ? 
1 1 1   12   14   33 o   55.346   7.5743   20.544   5.4433  ?    27.816   8.6773   15.825   6.9896   63.679   10.159   47.013   11.237 16.66652 15.14867     ? 
1 1 1   12   14   34 o   22.970   7.0868  -1.1237   4.0823  ?   -2.1466   5.3884   0.2544   6.2544   20.944   9.3638   24.997   10.640 -4.052704 14.17352     ? 
1 1 1   12   14   35 o  139.962   5.0255  133.550   9.3882  ?   118.540   13.277  148.559   13.277  131.967   7.5010  147.958   6.6900 -15.99060 10.05093     ? 
1 1 1   12   14   36 o  178.082   4.9141  215.967   11.733  ?   209.842   16.650  222.008   16.536  175.526   7.0722  180.638   6.8248 -5.112091 9.828189     ? 
1 1 1   12   14   37 o  163.104   5.2721  180.745   11.491  ?   174.566   15.492  188.301   17.133  160.101   7.2144  166.108   7.6899 -6.006683 10.54426     ? 
1 1 1   12   14   38 o   98.258   5.9733   65.871   7.8390  ?    58.862   10.580   74.403   11.673   92.485   8.5288  104.030   8.3653 -11.54527 11.94651     ? 
1 1 1   12   14   39 o   81.910   6.4701   47.684   6.9000  ?    41.035   10.637   52.514   9.0662   76.458   10.372   87.362   7.7371 -10.90409 12.94023     ? 
1 1 1   12   14   40 o   59.567   8.0098   25.685   6.1045  ?    25.174   9.7513   26.015   7.8282   58.119   12.850   61.016   9.5653 -2.896896 16.01960     ? 
1 1 1   12   14   41 f   85.127   6.0857   51.629   6.7811  ?    40.548   9.8281   61.697   9.3681   75.785   9.6686   94.469   7.3933 -18.68449 12.17140     ? 
1 1 1   12   14   42 o   92.914   6.3365   60.419   7.7346  ?    61.831   12.280   59.491   9.9583   93.395   9.8025   92.433   8.0322 0.9617920 12.67299     ? 
1 1 1   12   14   43 o   73.481   6.5177   38.197   6.4039  ?    35.727   9.1881   40.531   8.9305   70.989   9.6496   75.972   8.7639 -4.982956 13.03531     ? 
1 1 1   12   14   44 o   50.091   10.126   20.054   7.1786  ?    18.026   10.337   21.943   9.9769   47.577   14.707   52.605   13.923 -5.028156 20.25194     ? 
1 1 1   12   14   45 o   92.177   8.1576   63.318   9.9251  ?    67.352   13.260   58.179   14.967   96.439   10.251   87.916   12.693 8.523201 16.31516     ? 
1 1 1   12   14   46 o   72.360   7.6584   39.193   7.4252  ?    36.880   10.307   41.689   10.706   70.044   10.971   74.676   10.689 -4.632011 15.31688     ? 
1 1 1   12   14   47 o   96.275   6.1660   67.992   7.8492  ?    57.067   11.273   78.272   10.936   87.945   9.5567  104.604   7.7942 -16.65842 12.33205     ? 
1 1 1   12   14   48 o   35.659   8.6158   9.9242   5.1084  ?    13.535   7.3050   6.4681   7.1464   40.344   12.346   30.975   12.021 9.368860 17.23162     ? 
1 1 1   12   14   49 o   29.785   8.3072   5.6681   4.9520  ?    7.9403   7.1081   3.5252   6.9027   32.328   12.123   27.242   11.361 5.086153 16.61430     ? 
1 1 1   12   15    0 o  760.086   11.737  3899.84  103.758  180.000  3882.41  206.286  3905.74  120.049  757.994   20.323  762.178   11.749 -0.000000 0.000000  1.00 
1 1 1   12   15    1 o  267.605   5.1256  481.671   18.259   66.100  487.178   24.446  474.722   27.460  269.361   6.7663  265.849   7.7010 3.512756 10.25119  0.90 
1 1 1   12   15    2 o  266.032   4.7373  475.289   16.896  218.400  471.885   24.218  478.518   23.585  265.098   6.8110  266.966   6.5864 -1.867065 9.474698  0.96 
1 1 1   12   15    3 o  296.261   4.8371  590.333   19.187  303.200  555.741   27.333  623.940   26.941  287.677   7.0836  304.845   6.5888 -17.16766 9.674139  0.96 
1 1 1   12   15    4 o  288.127   4.8046  557.618   18.558   21.700  550.305   26.578  564.577   25.925  286.276   6.9216  289.978   6.6654 -3.701752 9.609180  0.91 
1 1 1   12   15    5 o  249.071   5.8876  424.142   18.554   98.200  440.207   22.973  394.000   31.467  256.053   6.6890  242.089   9.6908 13.96442 11.77516  0.95 
1 1 1   12   15    6 o  368.877   5.5463  920.617   27.160  251.000  968.747   36.495  860.870   40.661  379.811   7.1638  357.944   8.4691 21.86658 11.09262  0.90 
1 1 1   12   15    7 o  138.318   5.1930  127.479   9.3299  181.900  132.503   15.367  124.547   11.742  140.435   8.1583  136.200   6.4272 4.235382 10.38592  0.66 
1 1 1   12   15    8 o  294.927   4.8562  585.404   19.165  127.900  544.966   27.306  624.664   26.905  284.851   7.1468  305.004   6.5767 -20.15253 9.712334  0.90 
1 1 1   12   15    9 o  331.328   5.7362  738.609   25.458  266.500  698.909   36.157  777.640   35.851  322.467   8.3596  340.189   7.8570 -17.72177 11.47235  0.92 
1 1 1   12   15   10 o  397.478   5.4245  1066.14   27.903  271.500  1044.21   45.707  1079.16   35.230  394.102   8.6467  400.854   6.5525 -6.752319 10.84899  0.79 
1 1 1   12   15   11 o  355.651   5.0657  849.781   24.164  345.000  842.449   34.186  857.103   34.161  354.114   7.1975  357.187   7.1303 -3.072235 10.13141  0.93 
1 1 1   12   15   12 o  170.409   4.7044  195.037   10.749   6.8000  201.984   15.273  188.218   15.132  173.419   6.5658  167.399   6.7392 6.020447 9.408864  0.81 
1 1 1   12   15   13 o  158.650   4.7444  169.075   10.095  145.100  167.656   14.306  170.481   14.248  157.985   6.7511  159.314   6.6678 -1.328537 9.488829  0.06 
1 1 1   12   15   14 o  428.650   6.0405  1236.34   34.341  203.400  1231.66   52.597  1239.83   45.338  427.850   9.1652  429.450   7.8708 -1.599579 12.08103  0.93 
1 1 1   12   15   15 o  432.362   5.4066  1256.81   31.354   22.000  1260.96   44.456  1252.69   44.227  433.072   7.6532  431.652   7.6389 1.420319 10.81316  0.95 
1 1 1   12   15   16 o  300.555   5.2758  606.983   21.095   34.600  604.716   28.070  609.923   31.975  299.958   6.9768  301.153   7.9158 -1.195374 10.55160  0.75 
1 1 1   12   15   17 o  225.603   5.4942  342.325   16.617  265.300  341.397   23.863  343.199   23.154  225.296   7.8966  225.910   7.6413 -0.6145782 10.98850  0.72 
1 1 1   12   15   18 o  199.443   5.9813  269.363   15.719  ?   276.875   20.564  258.805   24.380  202.883   7.5570  196.003   9.2735 6.880051 11.96266     ? 
1 1 1   12   15   19 o  239.652   5.8420  381.778   17.758  ?   371.884   21.686  401.913   30.937  235.150   6.8757  244.154   9.4469 -9.004486 11.68409     ? 
1 1 1   12   15   20 o  470.689   9.0924  1539.46   45.711  ?   1438.45  100.790  1565.62   51.290  459.188   16.365  482.190   7.9302 -23.00302 18.18477     ? 
1 1 1   12   15   21 o   46.083   8.2686   14.084   4.9925  ?    18.762   8.3437   11.475   6.2310   51.606   12.239   40.559   11.121 11.04694 16.53719     ? 
1 1 1   12   15   22 o  160.849   5.5432  174.412   11.946  ?   164.610   16.856  184.304   16.933  156.287   8.0408  165.412   7.6323 -9.124786 11.08630     ? 
1 1 1   12   15   23 o  120.426   4.9699   97.636   8.0047  ?   107.947   11.495   87.930   11.153  126.614   6.7688  114.238   7.2789 12.37635 9.939747     ? 
1 1 1   12   15   24 o   37.252   7.5038   9.4968   4.2623  ?    3.9130   6.2603   14.322   5.8195   29.367   11.291   45.137   9.8860 -15.76947 15.00762     ? 
1 1 1   12   15   25 o   84.178   5.7296   47.618   6.4516  ?    43.247   8.8091   52.675   9.4751   80.023   8.2071   88.332   7.9973 -8.308548 11.45921     ? 
1 1 1   12   15   26 o  273.901   4.8915  505.951   17.970  ?   509.626   25.553  502.355   25.276  274.882   6.9306  272.920   6.9047 1.962158 9.783092     ? 
1 1 1   12   15   27 o   87.767   5.9862   52.032   7.0368  ?    56.131   10.172   48.270   9.7449   91.089   8.3256   84.445   8.6036 6.643539 11.97235     ? 
1 1 1   12   15   28 o  227.858   4.8160  350.466   14.717  ?   351.563   21.003  349.408   20.628  228.197   6.8620  227.519   6.7593 0.6781616 9.632027     ? 
1 1 1   12   15   29 o  200.872   4.8259  272.589   13.002  ?   273.827   18.479  271.375   18.297  201.320   6.8434  200.425   6.8062 0.8954926 9.651730     ? 
1 1 1   12   15   30 o  255.050   6.0440  446.808   19.420  ?   427.088   33.438  456.845   23.855  250.174   9.9650  259.927   6.8423 -9.753601 12.08791     ? 
1 1 1   12   15   31 o  136.936   5.2329  125.974   9.5661  ?   112.566   12.851  142.635   14.326  128.833   7.4368  145.038   7.3639 -16.20573 10.46584     ? 
1 1 1   12   15   32 o   40.343   8.8706   11.186   5.3590  ?    13.488   7.6692   8.9897   7.4915   43.543   12.485   37.143   12.605 6.399868 17.74116     ? 
1 1 1   12   15   33 o  132.477   5.0225  119.358   8.9124  ?   114.860   12.772  123.626   12.443  129.988   7.3253  134.965   6.8733 -4.977097 10.04499     ? 
1 1 1   12   15   34 o   77.924   6.2284   41.369   6.4708  ?    39.893   8.6276   43.267   9.7832   76.411   8.4181   79.437   9.1820 -3.026352 12.45681     ? 
1 1 1   12   15   35 f   79.778   5.9242   43.793   6.3085  ?    39.469   9.0071   47.957   8.8385   75.795   8.8597   83.761   7.8671 -7.965271 11.84842     ? 
1 1 1   12   15   36 f  104.075   5.6390   73.713   7.8550  ?    69.250   10.695   78.940   11.574  100.682   7.9196  107.467   8.0296 -6.786072 11.27805     ? 
1 1 1   12   15   37 o  125.365   5.5091  106.504   9.2024  ?    98.016   12.188  117.761   14.035  119.683   7.5921  131.047   7.9849 -11.36385 11.01816     ? 
1 1 1   12   15   38 o   55.567   8.0938   23.172   5.8580  ?    16.847   8.8678   28.069   7.8029   47.573   13.352   63.561   9.1524 -15.98811 16.18760     ? 
1 1 1   12   15   39 o  115.727   6.0369   92.867   9.3384  ?    91.540   13.725   94.011   12.743  114.790   8.9143  116.664   8.1432 -1.873947 12.07376     ? 
1 1 1   12   15   40 o   81.586   6.5793   46.189   7.0808  ?    49.925   11.231   43.724   9.1221   84.018   9.9664   79.155   8.5920 4.862854 13.15870     ? 
1 1 1   12   15   41 o   64.996   7.2849   31.401   5.9723  ?    23.526   8.7601   38.240   8.1636   55.962   12.029   74.030   8.2214 -18.06802 14.56974     ? 
1 1 1   12   15   42 o   37.988   9.2591   9.9622   5.5597  ?    11.152   9.2349   9.2859   6.9629   39.758   13.973   36.217   12.152 3.541977 18.51824     ? 
1 1 1   12   15   43 o   38.934   8.0790   11.079   5.2587  ?    1.5604   7.9249   18.567   7.0292   28.143   11.978   49.724   10.845 -21.58036 16.15808     ? 
1 1 1   12   15   44 o   76.069   11.497   47.910   11.916  ?    70.208   17.227   27.450   16.501   96.065   13.369   56.073   18.708 39.99192 22.99425     ? 
1 1 1   12   15   45 o   39.702   9.4760   12.313   5.9476  ?    11.559   9.4049   12.816   7.6778   39.033   14.060   40.370   12.708 -1.336498 18.95202     ? 
1 1 1   12   15   46 o   74.643   8.1063   43.397   7.7808  ?    48.183   10.611   37.830   11.443   80.700   9.8032   68.586   12.913 12.11411 16.21269     ? 
1 1 1   12   15   47 o   55.466   7.8726   25.843   6.1590  ?    8.5089   8.7210   43.090   8.6993   34.237   13.282   76.696   8.4564 -42.45916 15.74525     ? 
1 1 1   12   15   48 o   32.070   8.6666   7.2879   5.2321  ?    9.0093   7.4612   5.6225   7.3390   34.069   12.485   30.070   12.023 3.999662 17.33323     ? 
1 1 1   12   15   49 o   33.239   10.434   3.5475   9.3264  ?   -5.0464   12.015   16.576   14.793   26.588   12.600   39.891   16.634 -13.30299 20.86715     ? 
1 1 1   12   16    0 o  431.698   8.6472  1244.47   43.669  360.000  1278.72   86.631  1232.81   50.562  435.172   14.881  428.223   8.8115 -0.000000 0.000000  1.00 
1 1 1   12   16    1 o  461.480   5.4979  1430.81   34.028   59.200  1435.37   48.457  1426.37   47.797  462.202   7.8162  460.759   7.7339 1.442505 10.99575  0.97 
1 1 1   12   16    2 o  222.138   6.0044  328.924   17.611  117.200  316.849   22.786  346.840   27.755  217.154   7.8231  227.122   9.1109 -9.968140 12.00872  0.56 
1 1 1   12   16    3 o  126.376   5.9043  108.801   9.5118  200.300  112.257   11.850  102.540   15.949  129.282   6.8336  123.470   9.6305 5.811859 11.80868  0.92 
1 1 1   12   16    4 o  141.962   5.6613  132.604   10.377  141.200  125.562   12.869  145.690   17.544  136.721   7.0174  147.202   8.8858 -10.48058 11.32263  0.83 
1 1 1   12   16    5 o   76.641   7.1270   39.968   7.2073  214.000   42.450   9.5614   36.703   10.968   79.453   8.9719   73.828   11.076 5.624962 14.25393  0.74 
1 1 1   12   16    6 o  540.028   7.2193  1954.14   49.454   74.400  1936.57   60.636  1989.05   85.466  536.722   8.4228  543.334   11.727 -6.612671 14.43867  0.97 
1 1 1   12   16    7 o  169.708   6.7172  194.609   15.221  306.100  179.851   22.007  208.143   21.075  163.482   10.036  175.933   8.9309 -12.45097 13.43440  0.91 
1 1 1   12   16    8 o  198.862   5.7783  268.024   14.645  210.000  273.115   18.175  258.601   24.727  201.649   6.7197  196.076   9.4022 5.573334 11.55664  0.68 
1 1 1   12   16    9 o  388.359   5.6205  1018.25   29.022   18.300  1052.44   38.953  975.590   43.511  395.781   7.3377  380.937   8.5158 14.84406 11.24105  0.96 
1 1 1   12   16   10 o  232.100   4.8761  357.022   14.633  326.800  379.883   24.499  344.342   18.245  237.751   7.6824  226.449   6.0070 11.30287 9.752137  0.13 
1 1 1   12   16   11 o  493.593   14.273  1659.61   94.491  258.800  1669.91  133.774  1649.37  133.488  495.136   20.143  492.051   20.226 3.085876 28.54512  0.97 
1 1 1   12   16   12 o  320.635   5.3663  690.013   22.799  280.500  698.362   35.175  683.964   29.940  322.246   8.1381  319.023   6.9970 3.223358 10.73251  0.91 
1 1 1   12   16   13 o  280.159   4.8384  527.422   18.180   34.100  535.952   25.840  519.060   25.584  282.404   6.8217  277.914   6.8633 4.489624 9.676783  0.87 
1 1 1   12   16   14 o  328.258   5.3718  725.967   23.448  158.900  736.024   31.297  713.101   35.400  330.913   7.0513  325.602   8.1058 5.310516 10.74357  0.86 
1 1 1   12   16   15 f  457.470   5.9333  1405.46   36.086  ?   1387.55   47.815  1429.17   55.004  454.187   7.8488  460.754   8.9002 -6.567383 11.86663     ? 
1 1 1   12   16   16 o  308.964   5.9560  642.883   23.470  ?   643.428   29.016  641.850   39.914  309.336   6.9933  308.591   9.6431 0.7450256 11.91200     ? 
1 1 1   12   16   17 f  364.425   5.5496  894.486   26.862  ?   897.835   35.629  890.076   40.889  365.311   7.2714  363.539   8.3856 1.771912 11.09919     ? 
1 1 1   12   16   18 f  543.293   7.3282  1999.38   50.311  ?   1974.41   86.922  2011.96   61.695  540.102   11.999  546.485   8.4169 -6.383057 14.65641     ? 
1 1 1   12   16   19 o   62.727   6.8637   28.095   5.3883  ?    21.340   8.1835   33.265   7.1592   55.163   11.436   70.290   7.5936 -15.12647 13.72731     ? 
1 1 1   12   16   20 o  119.363   6.6354   97.260   10.348  ?    91.006   16.322  101.464   13.382  116.022   10.488  122.703   8.1309 -6.681564 13.27085     ? 
1 1 1   12   16   21 o   23.649   6.9004   0.8604   3.6344  ?   -2.0715   5.7264   2.8380   4.7030   21.937   9.7402   25.361   9.7770 -3.423727 13.80081     ? 
1 1 1   12   16   22 o  123.774   5.4799  103.727   9.0060  ?   106.388   12.007  100.305   13.617  125.650   7.1246  121.899   8.3282 3.750862 10.95987     ? 
1 1 1   12   16   23 o  246.581   4.8004  409.762   15.871  ?   398.036   22.476  421.424   22.415  243.044   6.8946  250.119   6.6814 -7.074554 9.600872     ? 
1 1 1   12   16   24 o  210.034   4.7788  297.275   13.461  ?   303.356   19.215  291.415   18.863  212.143   6.7529  207.924   6.7637 4.218842 9.557642     ? 
1 1 1   12   16   25 o  137.732   4.8948  128.159   9.0279  ?   120.905   12.848  135.232   12.688  133.850   7.1567  141.615   6.6797 -7.765579 9.789586     ? 
1 1 1   12   16   26 o  318.052   5.7412  684.139   24.490  ?   692.384   34.899  676.140   34.376  319.935   8.1326  316.168   8.1060 3.766479 11.48247     ? 
1 1 1   12   16   27 f  298.766   4.9756  602.962   19.938  ?   606.623   28.360  599.384   28.036  299.657   7.0560  297.875   7.0170 1.781372 9.951167     ? 
1 1 1   12   16   28 f  144.294   5.1695  140.579   9.9715  ?   137.777   13.500  143.944   14.792  142.757   7.0505  145.830   7.5622 -3.072845 10.33904     ? 
1 1 1   12   16   29 o  100.501   5.2212   69.172   6.9525  ?    58.384   10.012   79.220   9.6622   92.755   8.0472  108.247   6.6548 -15.49184 10.44243     ? 
1 1 1   12   16   30 o   63.580   7.5185   29.735   5.8492  ?    23.116   9.5296   33.735   7.4091   56.684   12.833   70.476   7.8379 -13.79144 15.03696     ? 
1 1 1   12   16   31 o  155.641   5.3524  165.477   10.990  ?   159.331   16.982  169.906   14.415  152.944   8.2779  158.338   6.7875 -5.394211 10.70486     ? 
1 1 1   12   16   32 o   86.384   6.6851   51.228   7.7397  ?    49.749   11.052   52.652   10.842   85.113   9.6809   87.656   9.2220 -2.542892 13.37029     ? 
1 1 1   12   16   33 f  114.637   5.2502   90.140   7.9986  ?    77.630   11.453  102.053   11.176  106.675   8.0041  122.599   6.7964 -15.92406 10.50033     ? 
1 1 1   12   16   34 o  100.336   5.9810   69.372   7.9449  ?    71.413   10.525   66.669   12.113  102.254   7.6739   98.418   9.1761 3.836319 11.96199     ? 
1 1 1   12   16   35 o   83.356   6.0346   47.624   6.7384  ?    47.937   9.3173   47.281   9.7570   83.691   8.3002   83.022   8.7619 0.6692276 12.06918     ? 
1 1 1   12   16   36 o   57.461   7.5332   23.651   5.6300  ?    26.112   7.7012   20.827   8.2512   61.456   9.3426   53.466   11.820 7.990070 15.06633     ? 
1 1 1   12   16   37 o   24.412   7.4395  -0.0664   4.4095  ?   -0.9579   6.6894   0.6186   5.8638   24.440   10.701   24.384   10.338 0.5644989E-01 14.87904     ? 
1 1 1   12   16   38 o   29.061   7.7501   4.4327   4.2612  ?    1.2174   6.5897   6.7435   5.5864   26.258   11.036   31.863   10.884 -5.605745 15.50016     ? 
1 1 1   12   16   39 o   67.989   7.9308   36.606   6.4872  ?    21.912   10.037   47.148   8.5013   53.445   13.879   82.534   7.6794 -29.08879 15.86156     ? 
1 1 1   12   16   40 o   42.513   8.5868   13.706   5.3140  ?    9.3726   7.8390   17.391   7.2284   36.806   12.877   48.219   11.363 -11.41383 17.17352     ? 
1 1 1   12   16   41 o   85.766   6.3945   51.541   7.3212  ?    45.070   10.089   58.739   10.641   79.933   9.4099   91.598   8.6609 -11.66469 12.78900     ? 
1 1 1   12   16   42 o   53.339   8.4304   21.941   5.8662  ?    19.331   8.7900   24.036   7.8770   49.840   13.010   56.838   10.726 -6.998051 16.86084     ? 
1 1 1   12   16   43 o   43.021   8.5559   15.223   6.4198  ?   -2.7924   11.306   23.795   7.7989   29.572   13.363   56.469   10.688 -26.89703 17.11176     ? 
1 1 1   12   16   44 o   74.154   8.9744   40.733   8.5785  ?    52.764   13.828   33.206   10.938   83.330   12.372   64.978   13.004 18.35225 17.94875     ? 
1 1 1   12   16   45 o   90.259   7.1308   60.638   8.6240  ?    62.040   12.042   59.162   12.357   91.575   9.8036   88.944   10.358 2.630638 14.26159     ? 
1 1 1   12   16   46 o   32.858   8.4922   6.5821   6.0909  ?    14.030   7.3231 -10.1350   10.971   41.273   12.303   24.444   11.709 16.82932 16.98433     ? 
1 1 1   12   16   47 o   48.244   8.5642   19.160   5.7043  ?    25.819   8.2913   13.175   7.8600   56.849   11.272   39.640   12.897 17.20870 17.12845     ? 
1 1 1   12   16   48 o   39.836   8.5831   13.827   5.4459  ?    7.2991   7.7801   20.098   7.6257   31.297   12.423   48.375   11.847 -17.07723 17.16611     ? 
1 1 1   12   17    0 o  770.089   11.921  4026.82  106.737  180.000  4052.53  123.645  3951.61  211.461  776.150   11.883  764.027   20.669 0.000000 0.000000  1.00 
1 1 1   12   17    1 o  208.217   5.4544  291.449   15.222  324.400  278.314   21.496  304.662   21.559  203.500   7.8753  212.933   7.5487 -9.433121 10.90882  0.95 
1 1 1   12   17    2 o  239.401   5.8796  392.701   17.809  307.700  409.088   22.075  362.153   30.140  246.793   6.6688  232.010   9.6853 14.78290 11.75915  0.54 
1 1 1   12   17    3 o  195.294   5.7224  258.075   14.239   94.800  261.974   17.648  250.802   24.102  197.493   6.6622  193.096   9.3060 4.397110 11.44490  0.88 
1 1 1   12   17    4 o  417.903   6.5232  1178.11   34.599  187.700  1185.31   42.605  1164.18   59.291  419.985   7.5631  415.820   10.631 4.164673 13.04642  0.96 
1 1 1   12   17    5 o  134.525   6.1737  119.887   11.026   30.700  109.752   14.396  134.267   17.149  127.765   8.4007  141.286   9.0491 -13.52192 12.34734  0.74 
1 1 1   12   17    6 o  287.077   5.9258  555.328   21.648  300.700  557.899   26.723  550.420   36.925  288.165   6.9138  285.988   9.6260 2.177856 11.85159  0.63 
1 1 1   12   17    7 o  237.001   6.1112  375.477   19.213  189.400  362.788   25.175  393.177   29.733  232.280   8.0803  241.723   9.1704 -9.442200 12.22243  0.96 
1 1 1   12   17    8 f  331.208   6.4571  742.585   28.135  290.700  761.693   36.659  715.198   43.889  336.544   8.1211  325.872   10.041 10.67139 12.91417  0.96 
1 1 1   12   17    9 o  248.077   7.8061  426.313   20.648   6.5000  434.083   23.154  396.138   45.629  254.157   6.7920  241.997   14.057 12.15987 15.61229  0.95 
1 1 1   12   17   10 o  523.380   6.7638  1844.55   47.482   60.300  1840.71   67.231  1848.37   67.070  522.832   9.5870  523.929   9.5440 -1.096924 13.52768  0.97 
1 1 1   12   17   11 o  227.849   5.0869  349.769   15.258  219.400  344.821   23.910  353.168   19.817  226.434   7.8724  229.264   6.4444 -2.830078 10.17379  0.86 
1 1 1   12   17   12 o  393.686   5.6082  1035.75   29.373  ?   992.492   38.797  1093.85   44.962  384.176   7.5291  403.197   8.3138 -19.02130 11.21640     ? 
1 1 1   12   17   13 o  494.857   6.9154  1645.79   43.473  ?   1635.94   53.427  1665.09   74.784  493.061   8.0786  496.653   11.226 -3.591125 13.83081     ? 
1 1 1   12   17   14 o  212.700   5.0660  304.476   14.325  ?   305.579   19.055  303.042   21.725  213.186   6.6637  212.214   7.6323 0.9715729 10.13194     ? 
1 1 1   12   17   15 o  551.757   6.4870  2054.21   47.540  ?   2066.14   63.090  2038.55   72.312  553.816   8.4932  549.698   9.8076 4.117249 12.97397     ? 
1 1 1   12   17   16 o  468.688   6.0211  1480.58   37.472  ?   1477.40   57.145  1482.98   49.632  468.089   9.1018  469.287   7.8850 -1.198639 12.04221     ? 
1 1 1   12   17   17 o  105.118   5.6089   74.437   7.9019  ?    74.144   11.391   74.708   10.971  104.909   8.0952  105.326   7.7656 -0.4172134 11.21773     ? 
1 1 1   12   17   18 o  242.346   5.8148  381.947   17.814  ?   437.113   31.788  356.689   21.509  254.484   9.3126  230.207   6.9659 24.27657 11.62967     ? 
1 1 1   12   17   19 o  251.884   6.1432  442.411   19.160  ?   389.484   33.313  468.573   23.421  239.922   10.352  263.847   6.6181 -23.92456 12.28648     ? 
1 1 1   12   17   20 o  249.856   5.6370  421.152   18.890  ?   414.635   26.651  427.732   26.779  247.905   8.0150  251.807   7.9286 -3.901123 11.27402     ? 
1 1 1   12   17   21 o   86.622   5.3566   50.579   6.2220  ?    51.854   8.9226   49.371   8.6808   87.684   7.5866   85.560   7.5642 2.123497 10.71320     ? 
1 1 1   12   17   22 o  136.230   5.2299  124.500   9.4709  ?   120.259   12.491  130.234   14.526  133.561   6.9726  138.900   7.7968 -5.338562 10.45976     ? 
1 1 1   12   17   23 o  198.012   4.7581  264.407   12.636  ?   262.185   17.960  266.585   17.780  197.179   6.7907  198.846   6.6665 -1.667175 9.516104     ? 
1 1 1   12   17   24 o  120.349   4.9718   97.808   8.0197  ?    94.076   11.392  101.474   11.291  118.054   7.1946  122.644   6.8640 -4.590111 9.943690     ? 
1 1 1   12   17   25 o   72.853   5.8067   36.536   5.5689  ?    29.466   8.0531   43.016   7.7094   65.905   9.1100   79.800   7.2027 -13.89467 11.61339     ? 
1 1 1   12   17   26 f  124.132   4.8911  104.362   8.1230  ?    97.911   11.639  110.488   11.342  120.343   7.2105  127.920   6.6105 -7.577225 9.782115     ? 
1 1 1   12   17   27 o   35.279   7.4474   7.5521   4.1651  ?    14.014   6.2066   2.2577   5.6179   44.425   10.570   26.133   10.495 18.29133 14.89477     ? 
1 1 1   12   17   28 o   46.266   7.0535   14.449   4.4974  ?    24.287   6.7928   6.7704   6.0011   59.763   8.4740   32.769   11.278 26.99455 14.10691     ? 
1 1 1   12   17   29 o  178.404   5.1206  215.159   12.206  ?   208.545   16.449  223.261   18.207  175.430   6.9907  181.377   7.4841 -5.947357 10.24115     ? 
1 1 1   12   17   30 o   86.191   5.6484   51.254   6.4300  ?    42.178   9.2592   59.708   8.9363   78.587   8.7842   93.796   7.1031 -15.20891 11.29674     ? 
1 1 1   12   17   31 o  166.092   5.8655  185.412   12.347  ?   197.174   21.567  179.676   15.060  169.503   9.4860  162.681   6.9017 6.821808 11.73109     ? 
1 1 1   12   17   32 o   88.799   5.9154   53.215   6.9571  ?    58.147   10.902   49.827   9.0361   92.131   8.8225   85.466   7.8824 6.664452 11.83082     ? 
1 1 1   12   17   33 o   87.087   6.6699   51.451   7.5073  ?    49.279   9.3508   55.391   12.592   84.826   8.2185   89.348   10.507 -4.521133 13.33976     ? 
1 1 1   12   17   34 o   56.374   7.9878   21.924   5.7422  ?    17.777   7.3339   28.494   9.2308   49.621   11.275   63.126   11.318 -13.50565 15.97569     ? 
1 1 1   12   17   35 o   23.098   6.9293  -0.5163   3.7634  ?    2.9401   5.9029  -2.8833   4.8849   27.154   10.807   19.042   8.6752 8.112104 13.85854     ? 
1 1 1   12   17   36 o   21.797   6.8485  -1.7796   4.0001  ?   -0.7146   5.9349  -2.6661   5.4149   23.207   10.122   20.388   9.2274 2.818163 13.69702     ? 
1 1 1   12   17   37 o   27.209   7.4253   3.0515   3.8910  ?    6.0994   5.9836   0.8184   5.1218   31.275   11.220   23.144   9.7284 8.130705 14.85060     ? 
1 1 1   12   17   38 o   66.847   7.1984   30.770   6.3564  ?    37.269   10.112   26.525   8.1729   72.436   10.408   61.257   9.9470 11.17889 14.39686     ? 
1 1 1   12   17   39 o   86.344   5.9820   52.431   6.8793  ?    48.755   10.097   55.617   9.3980   83.250   9.0425   89.438   7.8341 -6.187904 11.96407     ? 
1 1 1   12   17   40 o   76.643   6.8362   41.261   6.9835  ?    39.140   9.2817   44.029   10.602   74.543   9.2831   78.743   10.038 -4.199867 13.67242     ? 
1 1 1   12   17   41 o   30.049   8.4687   3.9451   5.3095  ?    7.0959   7.2121   0.2166   7.8454   33.184   12.256   26.914   11.690 6.270292 16.93733     ? 
1 1 1   12   17   42 o   23.253   7.6943  -8.2309   6.2134  ?  -15.1833   9.1137  -2.1928   8.4932   20.485   10.013   26.020   11.686 -5.535065 15.38864     ? 
1 1 1   12   17   43 o   46.853   8.2854   19.331   6.3365  ?    0.5406   11.318   27.908   7.6472   31.358   13.819   62.349   9.1443 -30.99037 16.57090     ? 
1 1 1   12   17   44 o   56.970   9.3582   26.002   6.6631  ?    28.392   11.793   24.881   8.0754   57.296   15.124   56.643   11.026 0.6530914 18.71647     ? 
1 1 1   12   17   45 o   41.759   10.007   15.348   7.1616  ?    19.335   8.6659   6.7588   12.719   48.042   13.091   35.477   15.139 12.56527 20.01392     ? 
1 1 1   12   17   46 o   20.045   6.7181  -7.5452   4.6313  ?   -1.0740   7.5526 -11.4451   5.8631   24.456   10.998   15.634   7.7179 8.821764 13.43614     ? 
1 1 1   12   17   47 o   21.881   7.1714  -3.4633   4.9527  ?   -0.5980   7.5860  -5.5920   6.5385   24.286   10.963   19.476   9.2482 4.810316 14.34283     ? 
1 1 1   12   18    0 o  205.572   7.7051  284.975   21.178   0.0000   0.0000   0.0000  284.975   21.178  205.572   7.7051  205.572   7.7051 -0.000000 0.000000  0.57 
1 1 1   12   18    1 o  310.762   5.7261  649.131   23.773   85.100  730.079   34.226  573.667   33.046  329.509   7.7439  292.015   8.4371 37.49353 11.45217  0.82 
1 1 1   12   18    2 o   98.658   6.2265   66.254   7.9174  150.400   68.374   9.9963   62.686   12.969  100.850   7.3899   96.467   10.023 4.382874 12.45303  0.73 
1 1 1   12   18    3 o  353.409   6.1251  828.510   27.585  275.600  803.513   33.823  878.159   47.668  345.731   7.2938  361.086   9.8422 -15.35498 12.25026  0.93 
1 1 1   12   18    4 o   59.110   7.3210   24.026   5.5465   61.600   24.334   7.1734   23.568   8.7464   60.132   8.8940   58.089   11.631 2.042233 14.64201  0.23 
1 1 1   12   18    5 o  476.134   6.8957  1538.79   41.655  307.200  1564.70   51.423  1489.36   71.039  482.345   7.9483  469.923   11.271 12.42191 13.79136  0.94 
1 1 1   12   18    6 o  120.939   5.8419   96.318   9.2012  165.100   90.279   11.539  106.861   15.247  115.879   7.4243  125.998   9.0216 -10.11935 11.68373  0.67 
1 1 1   12   18    7 o  363.269   6.6218  890.447   31.751  177.900  899.233   41.489  878.028   49.327  365.571   8.4614  360.967   10.188 4.603760 13.24353  0.91 
1 1 1   12   18    8 o  255.299   8.4077  446.285   26.792  ?   422.815   46.877  457.671   32.650  249.913   13.984  260.686   9.3377 -10.77332 16.81537     ? 
1 1 1   12   18    9 o  128.361   7.8593  103.493   11.834  ?    96.144   13.532  127.393   24.402  119.515   8.4413  137.207   13.260 -17.69216 15.71851     ? 
1 1 1   12   18   10 o  133.796   7.7567  124.833   12.374  ?   130.023   14.664  111.993   23.064  139.002   7.8650  128.591   13.372 10.41124 15.51347     ? 
1 1 1   12   18   11 o  223.568   7.7483  345.131   20.370  ?   353.787   23.839  321.712   39.211  229.273   7.7520  217.864   13.418 11.40910 15.49663     ? 
1 1 1   12   18   12 o  144.566   4.9927  140.357   9.6087  ?   138.700   12.793  142.502   14.554  143.614   6.6414  145.517   7.4565 -1.903320 9.985395     ? 
1 1 1   12   18   13 o   27.526   6.8329   4.5041   3.2921  ?   -0.8309   6.1257   6.6708   3.9038   23.952   10.366   31.101   8.9047 -7.148550 13.66587     ? 
1 1 1   12   18   14 o  179.832   4.9813  217.333   11.925  ?   219.890   18.053  215.353   15.883  180.734   7.4469  178.930   6.6178 1.803467 9.962536     ? 
1 1 1   12   18   15 o  305.013   5.2858  625.663   21.424  ?   631.906   32.670  620.953   28.377  306.266   7.9530  303.760   6.9649 2.506622 10.57164     ? 
1 1 1   12   18   16 o  314.905   5.3628  667.573   22.396  ?   670.921   34.384  665.107   29.516  315.487   8.1256  314.323   7.0008 1.163818 10.72552     ? 
1 1 1   12   18   17 o  259.794   5.2091  455.364   17.940  ?   450.861   27.479  458.710   23.684  258.577   7.9229  261.010   6.7650 -2.433441 10.41817     ? 
1 1 1   12   18   18 o  283.578   5.2887  544.362   19.857  ?   527.735   30.376  556.770   26.240  279.652   8.0982  287.503   6.8044 -7.850616 10.57737     ? 
1 1 1   12   18   19 o  286.346   5.3150  554.621   20.145  ?   542.352   30.923  563.667   26.552  283.450   8.1335  289.241   6.8441 -5.791107 10.62992     ? 
1 1 1   12   18   20 o  244.913   5.1904  401.191   16.874  ?   427.493   26.118  382.348   22.107  251.667   7.7373  238.160   6.9205 13.50728 10.38072     ? 
1 1 1   12   18   21 o  130.299   5.3688  113.366   9.2891  ?   106.223   12.157  123.386   14.399  125.464   7.2242  135.133   7.9441 -9.669235 10.73765     ? 
1 1 1   12   18   22 o  216.047   5.1462  315.331   14.748  ?   316.676   19.490  313.528   22.559  216.693   6.7058  215.400   7.8081 1.293106 10.29242     ? 
1 1 1   12   18   23 o  197.604   4.7224  263.534   12.511  ?   254.652   17.707  272.387   17.679  194.258   6.7958  200.951   6.5590 -6.693100 9.444754     ? 
1 1 1   12   18   24 o   21.744   6.6032  -0.6358   3.4872  ?    1.2142   5.1761  -2.1733   4.7188   24.058   9.9187   19.430   8.7195 4.627445 13.20645     ? 
1 1 1   12   18   25 o   37.806   7.2882   9.4229   4.1122  ?    15.778   6.0515   3.9709   5.6053   47.279   9.8618   28.332   10.734 18.94729 14.57646     ? 
1 1 1   12   18   26 o   98.165   5.2402   65.375   6.8882  ?    62.644   9.8864   67.952   9.6026   96.134   7.6671  100.195   7.1453 -4.060104 10.48048     ? 
1 1 1   12   18   27 o  103.435   5.1887   73.001   7.1437  ?    63.509   10.193   82.164   10.014   96.702   7.8588  110.168   6.7771 -13.46587 10.37741     ? 
1 1 1   12   18   28 o  184.603   5.4243  231.454   13.429  ?   236.405   19.187  226.701   18.801  186.538   7.6686  182.668   7.6737 3.870010 10.84860     ? 
1 1 1   12   18   29 o   54.373   7.1030   20.202   4.9672  ?    31.599   7.6226   11.790   6.5484   68.052   8.3509   40.693   11.492 27.35913 14.20595     ? 
1 1 1   12   18   30 o   81.701   5.8747   45.727   6.4143  ?    49.104   8.9536   42.166   9.1935   84.886   7.8639   78.516   8.7297 6.370537 11.74941     ? 
1 1 1   12   18   31 o  134.642   5.4953  125.501   9.6967  ?   114.151   15.008  133.634   12.704  129.056   8.6701  140.229   6.7545 -11.17291 10.99062     ? 
1 1 1   12   18   32 o  187.103   5.5768  239.444   13.981  ?   235.084   20.122  243.514   19.440  185.362   8.0932  188.844   7.6750 -3.482468 11.15370     ? 
1 1 1   12   18   33 f  101.527   6.6347   73.502   8.4370  ?    79.076   10.487   63.276   14.205  107.716   7.2588   95.339   11.108 12.37680 13.26944     ? 
1 1 1   12   18   34 o  107.843   5.7893   80.485   8.2557  ?    83.463   10.931   76.531   12.596  110.430   7.3797  105.256   8.9222 5.173569 11.57862     ? 
1 1 1   12   18   35 o   41.905   9.6518   13.049   6.4589  ?    16.473   7.7313   5.1401   11.752   47.183   12.145   36.626   15.005 10.55656 19.30366     ? 
1 1 1   12   18   36 o  111.609   5.8671   85.531   8.7074  ?    81.449   11.475   91.072   13.369  108.665   7.8728  114.553   8.7012 -5.888435 11.73425     ? 
1 1 1   12   18   37 o   25.393   10.515  -9.0840   2.9963  ?    1.7435   5.8525 -12.9302   3.4881   25.393   10.515  ?   ?       ?      ?     ? 
1 1 1   12   18   38 o   26.134   7.1446   2.5765   3.9308  ?   -2.9060   6.1181   6.4304   5.1295   21.520   9.7671   30.748   10.430 -9.227581 14.28912     ? 
1 1 1   12   18   39 o   54.751   8.3430   22.848   5.9129  ?    18.961   9.5012   25.305   7.5540   49.612   13.784   59.891   9.4036 -10.27828 16.68603     ? 
1 1 1   12   18   40 o   29.479   7.9763   4.2230   4.8205  ?   -2.4659   7.7920   8.3704   6.1356   24.765   11.151   34.194   11.408 -9.429049 15.95259     ? 
1 1 1   12   18   41 o  115.836   6.1567   97.056   9.2245  ?    86.022   14.583  104.414   11.910  109.281   9.9492  122.390   7.2549 -13.10896 12.31338     ? 
1 1 1   12   18   42 f   43.924   8.9131   15.082   5.4532  ?    15.194   8.6917   15.009   7.0030   43.801   13.477   44.048   11.668 -0.2469940 17.82616     ? 
1 1 1   12   18   43 o   45.872   9.4930   18.352   6.3175  ?    12.565   11.405   20.913   7.5879   40.082   15.281   51.662   11.268 -11.58006 18.98605     ? 
1 1 1   12   18   44 o   49.927   10.542   21.406   6.9952  ?    22.605   14.371   21.034   8.0079   48.764   17.400   51.089   11.906 -2.325569 21.08373     ? 
1 1 1   12   18   45 f   48.110   9.8731   15.579   6.8493  ?    7.0943   8.1308   36.314   12.710   32.366   12.746   63.853   15.081 -31.48659 19.74619     ? 
1 1 1   12   18   46 o   20.383   6.7286  -3.7910   4.5206  ?   -3.6203   6.6592  -3.9369   6.1566   20.918   9.7417   19.847   9.2840 1.070942 13.45713     ? 
1 1 1   12   19    0 o  218.094   14.145  324.653   40.980  ?    0.0000   0.0000  324.653   40.980  218.094   14.145  218.094   14.145 -0.000000 0.000000     ? 
1 1 1   12   19    1 o  145.351   7.7480  142.655   14.532  ?   142.340   24.075  142.835   18.227  145.098   12.370  145.603   9.3328 -0.5045929 15.49603     ? 
1 1 1   12   19    2 o  337.462   8.8517  769.982   37.354  ?   770.653   66.065  769.666   45.288  337.060   14.613  337.865   9.9935 -0.8048096 17.70338     ? 
1 1 1   12   19    3 o  328.832   7.9310  722.258   30.868  ?   713.492   35.907  747.076   60.421  325.571   8.2227  332.093   13.564 -6.522308 15.86209     ? 
1 1 1   12   19    4 o  321.126   8.2267  718.406   30.913  ?   742.908   36.176  652.096   59.512  332.212   8.1186  310.039   14.311 22.17252 16.45333     ? 
1 1 1   12   19    5 o  445.282   8.9387  1354.57   46.629  ?   1368.21   54.250  1316.00   91.233  450.627   8.9755  439.937   15.461 10.69003 17.87740     ? 
1 1 1   12   19    6 o   47.475   9.2121   16.370   6.1423  ?    19.759   7.7416   10.613   10.091   53.093   11.222   41.856   14.612 11.23676 18.42422     ? 
1 1 1   12   19    7 o  227.597   7.4788  346.597   20.344  ?   342.812   23.807  356.845   39.169  225.661   7.8655  229.533   12.723 -3.871567 14.95755     ? 
1 1 1   12   19    8 o  281.813   7.7299  530.270   25.991  ?   522.835   30.362  550.657   50.279  278.633   8.1242  284.993   13.153 -6.360229 15.45972     ? 
1 1 1   12   19    9 o  220.152   6.7824  326.014   20.028  ?   326.014   20.028   0.0000   0.0000  220.152   6.7824  ?   ?       ?      ?     ? 
1 1 1   12   19   10 o  393.992   8.0262  1016.08   34.496  ?   992.601   38.595  1109.33   76.924  383.994   7.4934  403.989   14.196 -19.99512 16.05238     ? 
1 1 1   12   19   11 o  157.070   6.0823  164.942   12.659  ?   174.796   19.715  158.029   16.512  160.978   9.1309  153.162   8.0378 7.816147 12.16465     ? 
1 1 1   12   19   12 o  214.915   6.0605  310.585   17.188  ?   316.022   26.933  306.848   22.326  216.400   9.2790  213.431   7.7988 2.969162 12.12106     ? 
1 1 1   12   19   13 o  239.900   5.7072  387.912   17.426  ?   387.964   29.775  387.886   21.491  239.721   9.2602  240.079   6.6737 -0.3580017 11.41445     ? 
1 1 1   12   19   14 o  159.577   5.3628  171.866   11.462  ?   164.999   16.432  178.374   15.996  156.442   7.8308  162.712   7.3291 -6.269867 10.72553     ? 
1 1 1   12   19   15 o  336.378   6.2142  764.756   26.275  ?   762.919   45.985  765.647   32.017  335.658   10.214  337.099   7.0810 -1.441284 12.42841     ? 
1 1 1   12   19   16 f  252.337   5.1775  428.534   17.342  ?   434.084   26.580  424.421   22.883  253.667   7.8121  251.006   6.7969 2.660370 10.35505     ? 
1 1 1   12   19   17 o  269.503   4.8234  489.478   17.433  ?   481.006   24.708  497.876   24.601  267.166   6.8949  271.839   6.7470 -4.672333 9.646848     ? 
1 1 1   12   19   18 o   76.801   5.5640   39.959   5.7125  ?    37.210   8.2130   42.536   7.9509   74.207   8.2514   79.394   7.4663 -5.186951 11.12794     ? 
1 1 1   12   19   19 o  356.860   5.5581  861.781   26.279  ?   851.557   40.311  869.338   34.656  354.803   8.4705  358.917   7.1988 -4.113220 11.11626     ? 
1 1 1   12   19   20 o  187.153   5.9114  235.996   13.809  ?   239.607   24.594  234.334   16.688  187.899   9.7585  186.406   6.6745 1.492905 11.82273     ? 
1 1 1   12   19   21 o  103.921   5.5300   73.145   7.5894  ?    73.730   9.9255   72.322   11.776  104.498   7.0814  103.344   8.4957 1.154671 11.05994     ? 
1 1 1   12   19   22 o  176.455   5.1715  211.396   12.096  ?   216.909   16.050  204.149   18.403  179.246   6.6756  173.663   7.9004 5.582428 10.34308     ? 
1 1 1   12   19   23 o  193.350   5.0570  252.629   13.030  ?   251.445   17.445  254.122   19.596  192.926   6.7414  193.774   7.5396 -0.8477631 10.11395     ? 
1 1 1   12   19   24 o   89.281   5.2356   53.962   6.2686  ?    55.410   8.9431   52.563   8.7892   90.462   7.3705   88.100   7.4378 2.362366 10.47116     ? 
1 1 1   12   19   25 o   23.555   6.7930   0.7419   3.4789  ?    3.7018   5.2268  -1.6124   4.6614   27.322   10.362   19.788   8.7868 7.534433 13.58595     ? 
1 1 1   12   19   26 o  210.288   4.8143  299.375   13.572  ?   313.552   19.409  285.811   18.985  215.183   6.7247  205.394   6.8911 9.788971 9.628547     ? 
1 1 1   12   19   27 o   70.484   6.0291   33.664   5.6369  ?    35.413   8.7289   32.412   7.3826   71.969   9.0425   68.999   7.9771 2.970558 12.05824     ? 
1 1 1   12   19   28 o  111.799   5.1134   85.029   7.6608  ?    82.646   10.967   87.299   10.705  110.230   7.4178  113.369   7.0402 -3.139755 10.22688     ? 
1 1 1   12   19   29 o  136.354   5.9602  127.071   10.412  ?   127.049   12.947  127.109   17.519  136.721   7.0600  135.987   9.6047 0.7336426 11.92032     ? 
1 1 1   12   19   30 o  124.106   5.5933  106.031   9.1604  ?   109.815   12.061  100.871   14.082  126.977   7.0817  121.236   8.6598 5.740707 11.18670     ? 
1 1 1   12   19   31 o   61.905   7.5501   26.740   6.0013  ?    28.094   9.5608   25.860   7.7092   62.511   11.836   61.298   9.3764 1.212570 15.10011     ? 
1 1 1   12   19   32 o   60.661   11.018   23.585   6.7139  ?    32.072   18.976   22.370   7.1782   64.391   19.931   56.931   9.4003 7.460430 22.03617     ? 
1 1 1   12   19   33 o   49.210   9.3201   17.286   6.3877  ?    24.309   9.7404   11.987   8.4612   57.288   12.977   41.131   13.381 16.15662 18.64013     ? 
1 1 1   12   19   34 o   44.657   9.8208   14.558   6.6240  ?    18.010   9.3152   11.027   9.4211   49.028   13.658   40.287   14.116 8.741447 19.64160     ? 
1 1 1   12   19   35 o   70.425   6.8113   34.656   6.3289  ?    35.206   9.9014   34.276   8.2296   70.632   10.451   70.219   8.7377 0.4126663 13.62269     ? 
1 1 1   12   19   36 o   20.033   6.4511  -2.8960   3.8160  ?   -7.4819   6.5816  -0.5736   4.6836   19.483   9.2595   20.584   8.9849 -1.100407 12.90223     ? 
1 1 1   12   19   37 o   65.091   7.5254   31.349   6.1597  ?    27.797   9.7698   33.693   7.9358   60.782   12.404   69.399   8.5253 -8.617386 15.05085     ? 
1 1 1   12   19   38 o   28.947   7.6108   3.4093   4.5883  ?   -4.5425   7.0641   9.2121   6.0345   22.200   10.232   35.693   11.270 -13.49282 15.22163     ? 
1 1 1   12   19   39 o   33.736   8.5125   7.6746   5.1955  ?    0.9327   8.9822   11.064   6.3691   29.090   12.571   38.382   11.481 -9.292379 17.02500     ? 
1 1 1   12   19   40 o   31.992   8.6054   1.5690   5.3786  ?    14.227   9.4847  -4.4312   6.5301   42.905   14.177   21.078   9.7577 21.82746 17.21072     ? 
1 1 1   12   19   41 o   27.457   8.0048   2.7954   4.7240  ?    3.4017   7.2376   2.3454   6.2353   28.698   11.768   26.217   10.854 2.481590 16.00957     ? 
1 1 1   12   19   42 o   43.112   8.3462   15.128   5.1094  ?    11.027   7.6367   18.453   6.8747   37.496   12.726   48.728   10.802 -11.23195 16.69246     ? 
1 1 1   12   19   43 o   23.353   7.5574  -7.6398   4.5351  ?    6.0305   9.3838 -11.8058   5.1802   32.583   13.385   14.123   7.0214 18.45952 15.11478     ? 
1 1 1   12   19   44 o   22.166   6.9838  -3.4510   4.5882  ?  -10.3988   6.4929   3.4792   6.4846   17.297   8.4537   27.035   11.119 -9.737961 13.96762     ? 
1 1 1   12   19   45 o   33.161   9.2414   8.0678   7.0670  ?    13.466   7.5121 -33.4788   20.840   39.307   12.591   27.016   13.530 12.29186 18.48273     ? 
1 1 1   12   20    0 o  408.061   15.349  1130.11   83.739  ?   1130.11   83.739   0.0000   0.0000  408.061   15.349  408.061   15.349 0.000000 0.000000     ? 
1 1 1   12   20    1 o  153.940   6.0457  159.377   12.316  ?   157.763   16.114  161.644   19.099  153.063   7.8488  154.817   9.1977 -1.753983 12.09135     ? 
1 1 1   12   20    2 o  436.713   6.9778  1279.04   40.124  ?   1245.27   51.699  1330.19   63.628  429.757   8.9687  443.670   10.692 -13.91336 13.95560     ? 
1 1 1   12   20    3 o   69.643   7.8261   32.696   6.5980  ?    31.703   7.9158   34.956   11.942   68.584   8.6049   70.701   13.075 -2.117317 15.65226     ? 
1 1 1   12   20    4 o  169.512   6.0033  193.883   13.425  ?   194.963   17.503  192.340   20.924  170.162   7.6688  168.861   9.2383 1.300507 12.00655     ? 
1 1 1   12   20    5 o  196.863   5.8036  264.447   14.517  ?   271.986   18.008  250.454   24.534  201.075   6.6770  192.650   9.4945 8.424911 11.60724     ? 
1 1 1   12   20    6 o  206.711   5.8689  294.540   15.349  ?   309.440   19.079  267.202   25.843  214.472   6.6323  198.951   9.6844 15.52130 11.73776     ? 
1 1 1   12   20    7 o  110.883   6.2996   84.283   9.1630  ?    90.833   12.071   75.375   14.076  116.127   7.7497  105.638   9.9340 10.48849 12.59930     ? 
1 1 1   12   20    8 o  113.065   7.2066   88.061   10.717  ?    73.341   15.833  100.509   14.560  104.072   11.342  122.058   8.8934 -17.98582 14.41311     ? 
1 1 1   12   20    9 o  266.656   7.8761  477.877   24.403  ?   474.241   28.145  488.886   48.975  265.268   7.9104  268.045   13.622 -2.776367 15.75227     ? 
1 1 1   12   20   10 o  272.278   6.8243  500.827   24.903  ?   529.338   35.647  473.646   34.805  279.877   9.4957  264.678   9.8039 15.19839 13.64862     ? 
1 1 1   12   20   11 f  271.167   7.8885  500.891   25.004  ?   494.154   49.264  503.229   29.019  269.182   13.645  273.151   7.9207 -3.968628 15.77692     ? 
1 1 1   12   20   12 o  158.585   6.1881  169.074   12.902  ?   173.947   20.504  165.879   16.601  160.361   9.5328  156.809   7.8928 3.552673 12.37622     ? 
1 1 1   12   20   13 o  191.891   6.2345  251.714   15.614  ?   235.389   24.694  262.589   20.155  186.463   9.8734  197.318   7.6153 -10.85495 12.46904     ? 
1 1 1   12   20   14 o  114.816   4.8796   88.919   7.5072  ?    84.915   10.667   92.848   10.567  112.238   7.0855  117.395   6.7111 -5.156662 9.759250     ? 
1 1 1   12   20   15 o  130.299   4.7280  114.410   8.2628  ?   115.488   11.746  113.353   11.625  130.907   6.6897  129.692   6.6830 1.215027 9.455951     ? 
1 1 1   12   20   16 o  258.693   4.8017  451.227   16.660  ?   454.334   23.692  448.189   23.433  259.571   6.8048  257.815   6.7763 1.755615 9.603333     ? 
1 1 1   12   20   17 o  218.710   5.1932  325.237   14.986  ?   309.185   23.066  336.960   19.713  213.864   8.0411  223.557   6.5740 -9.692963 10.38640     ? 
1 1 1   12   20   18 o   81.213   5.2944   44.550   5.7638  ?    44.606   8.2975   44.497   8.0125   81.252   7.6136   81.173   7.3592 0.7913208E-01 10.58887     ? 
1 1 1   12   20   19 o  161.338   5.0403  175.195   10.858  ?   169.723   14.582  182.004   16.267  158.563   6.8562  164.113   7.3898 -5.550003 10.08051     ? 
1 1 1   12   20   20 o   51.809   8.5597   21.756   5.6312  ?    10.236   10.995   25.852   6.5563   41.824   15.182   61.793   7.9104 -19.96875 17.11934     ? 
1 1 1   12   20   21 o  204.901   5.1503  285.318   13.989  ?   293.411   18.576  274.717   21.260  208.420   6.6449  201.382   7.8708 7.037613 10.30068     ? 
1 1 1   12   20   22 o   43.501   9.3372   14.578   5.6426  ?    17.114   6.1677   1.5599   13.976   49.288   9.6749   37.714   15.973 11.57348 18.67446     ? 
1 1 1   12   20   23 o  116.197   5.5161   92.841   8.4167  ?    98.548   11.054   84.966   12.984  120.664   6.8298  111.729   8.6639 8.934265 11.03222     ? 
1 1 1   12   20   24 o  319.135   6.5028  695.502   27.338  ?   696.201   35.499  694.484   42.854  319.870   8.2740  318.400   10.034 1.470764 13.00569     ? 
1 1 1   12   20   25 o   91.509   9.6780   57.409   11.350  ?    62.675   19.444   54.687   13.978   94.120   15.402   88.897   11.723 5.222649 19.35603     ? 
1 1 1   12   20   26 o  225.162   5.2566  346.998   15.628  ?   331.283   24.013  358.545   20.583  220.408   8.1227  229.916   6.6744 -9.508743 10.51317     ? 
1 1 1   12   20   27 o  244.588   5.9422  411.080   18.387  ?   401.087   31.551  416.220   22.626  241.559   9.7379  247.617   6.8126 -6.057480 11.88434     ? 
1 1 1   12   20   28 o   89.105   5.4809   54.039   6.5411  ?    57.603   9.5520   50.892   8.9759   91.864   7.7522   86.347   7.7501 5.516983 10.96177     ? 
1 1 1   12   20   29 o   80.162   5.7447   44.092   6.1541  ?    40.004   8.7326   48.125   8.6742   76.380   8.5239   83.944   7.7040 -7.563438 11.48948     ? 
1 1 1   12   20   30 o   93.609   5.6328   59.684   7.0487  ?    53.211   9.6852   66.973   10.278   88.182   8.1885   99.036   7.7372 -10.85419 11.26569     ? 
1 1 1   12   20   31 o   49.350   7.6046   17.693   4.8822  ?    16.605   7.1738   18.631   6.6635   47.746   11.366   50.954   10.107 -3.208443 15.20921     ? 
1 1 1   12   20   32 o  111.881   7.9443   83.189   9.6686  ?    98.037   21.842   79.571   10.783  116.114   14.024  107.647   7.4679 8.466454 15.88856     ? 
1 1 1   12   20   33 o   35.003   8.1575   4.4868   4.7838  ?    16.876   8.5188  -1.2195   5.7815   47.588   12.985   22.417   9.8782 25.17061 16.31508     ? 
1 1 1   12   20   34 o   72.807   9.6858   42.463   8.5689  ?    48.806   10.648   30.805   14.435   83.390   9.5199   62.223   16.871 21.16639 19.37170     ? 
1 1 1   12   20   35 o  134.549   6.3414  124.175   10.673  ?   135.691   19.187  119.015   12.843  137.930   10.371  131.167   7.3001 6.762146 12.68279     ? 
1 1 1   12   20   36 o   22.700   7.0082  -0.5900   3.8356  ?    0.5372   6.5573  -1.1762   4.7291   25.333   10.841   20.068   8.8837 5.265097 14.01632     ? 
1 1 1   12   20   37 o   29.634   8.2977   4.2133   4.8981  ?    4.1447   6.9453   4.2811   6.9087   29.580   11.739   29.688   11.731 -0.1080112 16.59543     ? 
1 1 1   12   20   38 o   25.429   7.6007   0.4448   4.6465  ?   -3.3526   6.6128   4.1481   6.5304   22.004   10.051   28.855   11.404 -6.850313 15.20133     ? 
1 1 1   12   20   39 o   61.614   10.918   33.775   9.7996  ?    42.932   12.177   16.940   16.510   76.036   11.939   47.193   18.284 28.84304 21.83670     ? 
1 1 1   12   20   40 o   26.243   7.5133   1.2054   4.5608  ?   -4.9554   6.5780   6.9087   6.3290   20.668   9.6441   31.819   11.523 -11.15139 15.02654     ? 
1 1 1   12   20   41 o   29.974   8.1840   5.4844   4.6358  ?    6.5008   7.0284   4.7017   6.1677   31.467   11.996   28.481   11.136 2.985199 16.36801     ? 
1 1 1   12   20   42 o   31.972   8.2186   7.3943   4.6814  ?    4.5989   7.1617   9.4799   6.1861   29.132   11.796   34.812   11.447 -5.680141 16.43724     ? 
1 1 1   12   20   43 o   17.154   5.8256  -6.9871   3.9461  ?  -14.3244   6.8985  -3.4186   4.8109   16.524   8.1958   17.783   8.2811 -1.258924 11.65111     ? 
1 1 1   12   20   44 o   50.823   9.0685   23.447   6.2450  ?    18.859   9.9333   26.446   8.0306   44.633   14.497   57.013   10.899 -12.37984 18.13702     ? 
1 1 1   12   21    0 o   24.665   15.967  -0.3838   12.457  ?   -0.3838   12.457   0.0000   0.0000   24.665   15.967   24.665   15.967 0.000000 0.000000     ? 
1 1 1   12   21    1 o  379.281   7.2977  973.055   37.098  ?   1025.89   53.003  922.318   51.942  389.425   10.147  369.136   10.491 20.28934 14.59536     ? 
1 1 1   12   21    2 o  430.450   9.4299  1260.52   51.026  ?   1264.28   89.328  1258.70   62.166  429.798   15.495  431.102   10.751 -1.304291 18.85972     ? 
1 1 1   12   21    3 o  202.948   6.5730  278.246   17.890  ?   284.814   25.486  271.866   25.119  205.316   9.2544  200.581   9.3366 4.734558 13.14595     ? 
1 1 1   12   21    4 o  249.802   6.7038  422.000   22.449  ?   405.547   31.753  438.440   31.741  244.893   9.6667  254.711   9.2908 -9.817841 13.40763     ? 
1 1 1   12   21    5 o  229.625   8.3041  357.454   23.780  ?   359.723   42.307  356.407   28.752  229.632   13.736  229.618   9.3356 0.1350403E-01 16.60811     ? 
1 1 1   12   21    6 o  296.389   6.8840  594.398   27.365  ?   590.028   38.871  598.691   38.530  295.288   9.8141  297.490   9.6562 -2.202209 13.76801     ? 
1 1 1   12   21    7 o  246.371   6.8384  409.791   22.570  ?   429.334   32.930  392.476   30.996  251.882   9.7469  240.861   9.5945 11.02098 13.67686     ? 
1 1 1   12   21    8 o  291.821   6.9904  577.828   27.297  ?   543.947   39.117  609.988   38.111  283.349   10.293  300.293   9.4620 -16.94370 13.98089     ? 
1 1 1   12   21    9 o   30.004   8.8419   2.2796   4.9550  ?    2.9197   5.5111  -0.4207   11.320   26.878   10.522   33.130   14.213 -6.252415 17.68376     ? 
1 1 1   12   21   10 o  190.640   6.1049  248.084   15.297  ?   259.578   20.023  231.969   23.708  196.159   7.6101  185.122   9.5480 11.03714 12.20982     ? 
1 1 1   12   21   11 o  265.812   6.7756  478.473   24.155  ?   486.698   34.365  470.441   33.961  268.077   9.5571  263.548   9.6072 4.528961 13.55125     ? 
1 1 1   12   21   12 o  138.437   5.6809  129.527   10.542  ?   124.061   14.898  135.009   14.919  135.489   8.1978  141.384   7.8670 -5.894913 11.36190     ? 
1 1 1   12   21   13 o  234.902   5.5525  372.791   17.494  ?   375.509   24.827  370.111   24.654  235.752   7.8514  234.051   7.8534 1.701035 11.10491     ? 
1 1 1   12   21   14 o  216.717   4.7081  316.757   13.683  ?   311.414   19.404  322.042   19.299  214.885   6.7321  218.548   6.5835 -3.662506 9.416161     ? 
1 1 1   12   21   15 o  161.027   4.9694  174.467   10.685  ?   169.682   14.360  180.403   15.993  158.600   6.7503  163.454   7.2947 -4.853958 9.938777     ? 
1 1 1   12   21   16 o   33.540   7.1841   7.7983   3.4723  ?    8.5458   4.3490   6.4841   5.7669   34.869   9.1747   32.210   11.058 2.659714 14.36817     ? 
1 1 1   12   21   17 o   45.239   9.0430   14.182   5.6531  ?    16.041   8.9053   12.928   7.3162   47.605   13.387   42.872   12.161 4.733585 18.08595     ? 
1 1 1   12   21   18 o   83.186   7.1529   46.091   7.8465  ?    52.959   12.567   41.703   10.045   88.079   10.638   78.292   9.5654 9.786682 14.30573     ? 
1 1 1   12   21   19 o   43.195   8.4208   13.667   4.9600  ?    10.199   8.6888   15.344   6.0410   39.803   13.574   46.586   9.9691 -6.782696 16.84160     ? 
1 1 1   12   21   20 o  173.343   5.9630  202.964   12.822  ?   207.297   23.120  201.039   15.408  174.251   9.8920  172.436   6.6618 1.815002 11.92609     ? 
1 1 1   12   21   21 o  248.804   5.2105  417.956   17.225  ?   407.381   22.722  432.245   26.411  245.284   6.9064  252.325   7.8038 -7.041061 10.42104     ? 
1 1 1   12   21   22 o  168.710   5.2475  194.292   11.701  ?   200.518   15.439  185.890   17.934  172.089   6.6886  165.331   8.0874 6.758636 10.49493     ? 
1 1 1   12   21   23 o  134.428   4.8767  122.493   8.7915  ?   125.597   12.558  119.509   12.312  136.102   6.8791  132.755   6.9143 3.346817 9.753436     ? 
1 1 1   12   21   24 o  200.299   4.7845  272.189   12.854  ?   273.229   18.268  271.169   18.089  200.671   6.7872  199.927   6.7455 0.7440491 9.569050     ? 
1 1 1   12   21   25 o  248.289   5.1916  418.374   17.174  ?   411.718   22.918  426.898   25.936  246.226   6.9393  250.352   7.7238 -4.126190 10.38324     ? 
1 1 1   12   21   26 o  103.277   5.2389   72.833   7.2332  ?    66.339   10.257   79.257   10.202   98.610   7.7550  107.945   7.0459 -9.334312 10.47783     ? 
1 1 1   12   21   27 o  123.561   5.0591  103.975   8.3822  ?   106.620   12.025  101.475   11.691  125.085   7.1673  122.037   7.1420 3.048233 10.11825     ? 
1 1 1   12   21   28 o  208.467   5.5766  296.961   15.574  ?   294.513   22.533  299.199   21.550  207.544   8.0944  209.391   7.6731 -1.848068 11.15328     ? 
1 1 1   12   21   29 o   40.854   7.9813   9.8763   4.9326  ?    20.942   7.9988   3.0862   6.2658   53.768   11.442   27.939   11.130 25.82888 15.96261     ? 
1 1 1   12   21   30 o  138.054   5.4543  130.768   10.028  ?   129.924   13.391  131.845   15.131  137.736   7.2482  138.371   8.1524 -0.6345825 10.90861     ? 
1 1 1   12   21   31 o   59.602   8.6424   26.456   6.7245  ?    21.423   10.092   30.475   9.0183   53.293   13.954   65.911   10.201 -12.61777 17.28478     ? 
1 1 1   12   21   32 o   30.007   8.0536   4.5920   4.8574  ?   -9.1244   10.435   8.3867   5.4883   25.608   12.013   34.407   10.730 -8.799427 16.10715     ? 
1 1 1   12   21   33 o  148.359   6.1682  151.572   11.587  ?   146.992   14.136  160.948   20.227  145.944   7.2213  150.775   10.002 -4.830658 12.33638     ? 
1 1 1   12   21   34 o   45.790   9.4747   15.969   6.1788  ?    15.382   8.4505   16.644   9.0574   44.974   13.167   46.606   13.628 -1.631973 18.94932     ? 
1 1 1   12   21   35 o  111.427   5.7591   86.801   8.4614  ?    84.403   13.111   88.514   11.077  109.697   8.9109  113.156   7.2982 -3.459442 11.51815     ? 
1 1 1   12   21   36 o   70.809   6.9995   36.189   6.3507  ?    45.701   9.2462   27.694   8.7378   80.578   8.5551   61.040   11.081 19.53838 13.99891     ? 
1 1 1   12   21   37 o  112.603   5.4734   88.735   8.2153  ?   102.091   11.852   76.384   11.398  121.016   7.3017  104.189   8.1557 16.82726 10.94673     ? 
1 1 1   12   21   38 o  108.345   5.6164   83.066   8.0823  ?    71.042   11.515   94.740   11.347  100.153   8.5720  116.536   7.2591 -16.38263 11.23276     ? 
1 1 1   12   21   39 o   35.755   7.5836   7.9190   4.9482  ?    18.125   6.9619  -2.5002   7.0341   48.434   10.971   23.076   10.473 25.35800 15.16728     ? 
1 1 1   12   21   40 o   83.824   6.1686   51.302   6.8638  ?    43.992   9.7939   58.359   9.6221   77.376   9.4369   90.273   7.9467 -12.89735 12.33713     ? 
1 1 1   12   21   41 o   33.918   8.2628   8.4795   4.7719  ?    12.628   6.8511   4.5702   6.6505   39.345   11.939   28.490   11.427 10.85472 16.52561     ? 
1 1 1   12   21   42 o   46.257   8.4163   17.671   5.3048  ?    20.512   7.4603   14.766   7.5447   50.502   11.296   42.012   12.479 8.489815 16.83268     ? 
1 1 1   12   21   43 o   39.998   9.2141   14.594   5.7892  ?    11.748   9.0981   16.530   7.5044   36.532   13.712   43.465   12.312 -6.933506 18.42826     ? 
1 1 1   12   22    0 o  318.071   14.314  689.676   60.788  ?   689.676   60.788   0.0000   0.0000  318.071   14.314  318.071   14.314 0.000000 0.000000     ? 
1 1 1   12   22    1 o  462.540   7.3227  1464.73   44.338  ?   1381.50   69.708  1521.29   57.458  450.793   11.529  474.289   9.0320 -23.49585 14.64545     ? 
1 1 1   12   22    2 o  189.688   5.5024  243.062   13.981  ?   229.030   19.800  257.014   19.744  184.187   8.0146  195.189   7.5413 -11.00215 11.00473     ? 
1 1 1   12   22    3 o  113.393   5.8042   86.815   8.8265  ?    88.811   12.595   84.890   12.373  114.674   8.1888  112.111   8.2281 2.563332 11.60849     ? 
1 1 1   12   22    4 o  330.768   6.1032  739.326   25.694  ?   738.788   31.688  740.358   43.901  331.005   7.1373  330.531   9.9024 0.4743042 12.20644     ? 
1 1 1   12   22    5 o   95.466   6.1672   61.368   7.6805  ?    60.517   9.7544   62.757   12.459   94.687   7.6804   96.245   9.6513 -1.557838 12.33436     ? 
1 1 1   12   22    6 o   83.173   6.2743   46.265   6.8377  ?    44.392   8.7011   49.289   11.057   81.066   8.0022   85.280   9.6661 -4.213951 12.54869     ? 
1 1 1   12   22    7 o  321.708   7.0638  702.229   30.471  ?   700.363   43.607  704.010   42.596  321.242   10.120  322.174   9.8573 -0.9329529 14.12757     ? 
1 1 1   12   22    8 o   73.229   7.2845   36.379   7.1307  ?    35.922   9.6667   36.925   10.561   72.760   9.9052   73.698   10.684 -0.9387207 14.56904     ? 
1 1 1   12   22    9 o   99.010   8.0424   59.623   9.5286  ?    52.094   10.934   83.387   19.426   87.671   9.2984  110.348   13.125 -22.67625 16.08488     ? 
1 1 1   12   22   10 o  136.707   6.2111  127.624   11.226  ?   133.983   14.909  119.297   17.060  140.799   7.8946  132.616   9.5909 8.183228 12.42219     ? 
1 1 1   12   22   11 o  104.467   6.9527   74.017   9.7173  ?    81.548   13.990   66.996   13.508  109.637   9.5133   99.296   10.142 10.34075 13.90543     ? 
1 1 1   12   22   12 f  228.596   7.8001  361.936   20.853  ?   344.085   40.618  368.325   24.300  223.780   13.532  233.411   7.7617 -9.631760 15.60025     ? 
1 1 1   12   22   13 o  139.891   5.6373  132.674   10.558  ?   125.659   15.097  139.390   14.771  136.218   8.2628  143.564   7.6709 -7.345993 11.27460     ? 
1 1 1   12   22   14 o   82.605   6.3839   46.340   7.0646  ?    49.271   10.044   43.471   9.9384   85.217   8.7875   79.993   9.2627 5.224213 12.76784     ? 
1 1 1   12   22   15 o   83.372   5.1980   47.204   5.7866  ?    42.699   8.2648   51.537   8.1046   79.413   7.7592   87.330   6.9190 -7.916962 10.39600     ? 
1 1 1   12   22   16 o   64.323   5.7457   28.282   4.9119  ?    24.434   7.0480   31.917   6.8491   59.977   8.7610   68.670   7.4361 -8.692688 11.49132     ? 
1 1 1   12   22   17 o   86.103   5.1815   50.292   5.9729  ?    47.740   8.5530   52.722   8.3448   83.936   7.5971   88.271   7.0481 -4.334663 10.36299     ? 
1 1 1   12   22   18 o   80.975   5.2361   44.543   5.6743  ?    41.793   8.1071   47.184   7.9448   78.485   7.7012   83.466   7.0966 -4.980881 10.47230     ? 
1 1 1   12   22   19 o  158.836   5.1533  171.467   10.828  ?   168.659   16.680  173.512   14.234  157.558   7.8929  160.113   6.6279 -2.555130 10.30664     ? 
1 1 1   12   22   20 o  150.842   5.0672  153.941   10.205  ?   150.458   13.723  158.250   15.265  149.008   6.8659  152.677   7.4543 -3.668839 10.13446     ? 
1 1 1   12   22   21 o  138.171   5.7273  130.128   10.587  ?   142.201   15.097  118.448   14.850  144.561   7.7862  131.780   8.4013 12.78046 11.45457     ? 
1 1 1   12   22   22 o   66.948   7.6256   31.604   6.5973  ?    37.510   9.3691   25.795   9.2914   73.943   9.4466   59.953   11.973 13.98961 15.25128     ? 
1 1 1   12   22   23 o   42.893   8.5315   12.847   5.0406  ?    15.208   7.9962   11.290   6.4931   45.922   12.601   39.864   11.505 6.057911 17.06292     ? 
1 1 1   12   22   24 o   49.290   7.1195   17.074   4.6655  ?    9.6401   6.3500   25.795   6.8777   37.178   11.533   61.401   8.3511 -24.22316 14.23898     ? 
1 1 1   12   22   25 o   55.310   7.1156   21.550   5.1446  ?    22.140   7.0193   20.866   7.5621   56.705   9.2289   53.916   10.833 2.788933 14.23110     ? 
1 1 1   12   22   26 o  175.252   5.7714  210.941   13.005  ?   213.280   16.290  206.832   21.595  177.097   6.8578  173.406   9.2847 3.690659 11.54276     ? 
1 1 1   12   22   27 o   49.683   7.3891   17.720   4.8609  ?    21.914   6.8059   13.353   6.9448   56.418   8.9937   42.947   11.726 13.47095 14.77815     ? 
1 1 1   12   22   28 o  103.852   5.3397   73.851   7.4250  ?    80.092   10.683   68.018   10.328  108.147   7.3644   99.557   7.7340 8.589951 10.67935     ? 
1 1 1   12   22   29 o   22.740   6.9038   0.0784   3.7488  ?   -1.0558   5.9239   0.8359   4.8415   22.864   10.039   22.615   9.4797 0.2496624 13.80770     ? 
1 1 1   12   22   30 o   75.659   6.4014   39.801   6.4950  ?    40.896   9.2369   38.730   9.1346   76.711   8.9773   74.607   9.1281 2.103828 12.80290     ? 
1 1 1   12   22   31 o   30.582   8.0167   5.4303   4.5073  ?    1.9476   7.1720   7.7037   5.7946   27.794   11.585   33.370   11.084 -5.575644 16.03348     ? 
1 1 1   12   22   32 o   25.149   7.4712   1.3634   4.2180  ?   -1.1276   7.1240   2.7080   5.2341   24.837   10.954   25.460   10.163 -0.6228142 14.94234     ? 
1 1 1   12   22   33 o   73.967   7.2907   38.980   7.2071  ?    34.958   10.081   43.184   10.308   69.872   10.757   78.062   9.8445 -8.189926 14.58145     ? 
1 1 1   12   22   34 o   55.201   8.7961   23.001   6.3588  ?    20.769   8.7665   25.480   9.2375   52.232   12.648   58.170   12.228 -5.937695 17.59213     ? 
1 1 1   12   22   35 o   99.536   5.5948   69.780   7.4278  ?    63.586   10.710   75.521   10.310   94.981   8.4068  104.090   7.3848 -9.109039 11.18967     ? 
1 1 1   12   22   36 f  193.941   5.0376  261.739   13.101  ?   270.531   18.692  253.251   18.367  197.198   7.0671  190.685   7.1810 6.513062 10.07526     ? 
1 1 1   12   22   37 o   29.479   8.2329   4.4036   4.8041  ?    5.8081   7.1325   3.2372   6.4995   31.319   12.050   27.639   11.222 3.679672 16.46578     ? 
1 1 1   12   22   38 o   60.816   7.3114   27.842   5.8304  ?    28.113   8.5067   27.601   8.0069   60.468   10.889   61.163   9.7600 -0.6947670 14.62278     ? 
1 1 1   12   22   39 o   26.797   7.5051   3.2019   4.2942  ?   -1.4565   6.5600   6.6948   5.6803   22.892   10.276   30.703   10.941 -7.811260 15.01029     ? 
1 1 1   12   22   40 o   41.940   8.5104   14.536   5.0414  ?    13.992   7.1888   15.061   7.0718   41.102   12.175   42.777   11.894 -1.674793 17.02088     ? 
1 1 1   12   22   41 o   29.019   8.0517   5.2937   4.5936  ?    4.2916   6.6351   6.2161   6.3660   27.999   11.348   30.039   11.425 -2.040604 16.10338     ? 
1 1 1   12   22   42 o   26.599   7.7125   2.8364   4.7810  ?   -2.8494   6.9847   7.8493   6.5583   21.777   10.085   31.422   11.671 -9.644812 15.42501     ? 
1 1 1   12   23    0 o  313.041   10.139  663.488   42.472  ?    0.0000   0.0000  663.488   42.472  313.041   10.139  313.041   10.139 -0.000000 0.000000     ? 
1 1 1   12   23    1 o  324.713   6.5105  711.980   27.697  ?   727.145   44.384  702.307   35.446  327.180   10.114  322.246   8.2008 4.934570 13.02090     ? 
1 1 1   12   23    2 o  234.718   6.2303  369.556   19.119  ?   388.744   31.024  357.806   24.277  239.353   9.6634  230.084   7.8666 9.269012 12.46053     ? 
1 1 1   12   23    3 o  153.542   6.4946  163.935   12.771  ?   144.568   20.753  175.737   16.201  145.781   10.614  161.303   7.4882 -15.52211 12.98930     ? 
1 1 1   12   23    4 o  139.536   6.3778  135.649   11.582  ?   154.304   15.389  111.273   17.591  151.125   7.5918  127.947   10.250 23.17789 12.75555     ? 
1 1 1   12   23    5 o  171.961   5.6498  196.748   12.544  ?   188.583   15.594  211.715   21.114  167.161   6.9552  176.762   8.9055 -9.600952 11.29963     ? 
1 1 1   12   23    6 o  144.105   5.6919  138.082   10.618  ?   131.766   13.237  149.481   17.782  139.704   7.0639  148.505   8.9269 -8.801392 11.38372     ? 
1 1 1   12   23    7 o   49.295   9.3680   15.977   6.1793  ?    22.864   10.434   12.258   7.6687   56.546   13.864   42.044   12.603 14.50188 18.73593     ? 
1 1 1   12   23    8 o  262.036   5.8569  461.858   19.606  ?   454.733   24.194  475.483   33.459  259.492   6.9513  264.580   9.4283 -5.087463 11.71381     ? 
1 1 1   12   23    9 o  114.992   7.6173   84.896   9.7100  ?    81.045   10.881   99.952   21.514  109.483   7.4098  120.500   13.311 -11.01742 15.23464     ? 
1 1 1   12   23   10 o   97.181   6.1074   62.698   7.7683  ?    58.219   9.8148   70.210   12.710   92.726   7.8914  101.636   9.3235 -8.910774 12.21483     ? 
1 1 1   12   23   11 o  129.363   5.9267  114.070   9.8330  ?   115.532   12.278  111.456   16.419  130.741   7.0017  127.984   9.5646 2.756462 11.85346     ? 
1 1 1   12   23   12 o  213.150   6.1491  310.139   17.218  ?   300.061   26.995  317.051   22.356  209.932   9.5868  216.369   7.7031 -6.437149 12.29817     ? 
1 1 1   12   23   13 o  113.090   5.7577   86.795   8.7290  ?    85.613   12.497   87.921   12.198  112.314   8.2953  113.867   7.9869 -1.552803 11.51533     ? 
1 1 1   12   23   14 o   46.888   7.9724   15.716   4.9623  ?    14.201   7.0871   17.172   6.9504   44.635   11.696   49.140   10.836 -4.505089 15.94473     ? 
1 1 1   12   23   15 o   67.561   6.0049   30.756   5.2898  ?    32.309   8.6415   29.826   6.6896   68.808   9.3632   66.314   7.5209 2.493408 12.00978     ? 
1 1 1   12   23   16 o   64.031   7.0703   28.923   5.8182  ?    24.663   8.5925   32.531   7.9066   58.941   11.279   69.120   8.5283 -10.17876 14.14068     ? 
1 1 1   12   23   17 o  117.217   5.1567   92.575   8.0686  ?    86.970   10.786   99.695   12.158  113.252   7.1007  121.182   7.4799 -7.929718 10.31349     ? 
1 1 1   12   23   18 o   85.623   13.755   55.366   16.228  ?    77.151   22.965   33.638   22.935  103.984   16.465   67.262   22.037 36.72210 27.50908     ? 
1 1 1   12   23   19 o   52.874   7.3890   20.243   5.0670  ?    15.223   7.5244   24.408   6.8540   45.969   12.055   59.778   8.5483 -13.80816 14.77803     ? 
1 1 1   12   23   20 o   96.083   5.1517   62.973   6.6050  ?    55.711   9.3418   70.232   9.3400   90.450   7.7002  101.717   6.8459 -11.26740 10.30333     ? 
1 1 1   12   23   21 f   96.891   6.4916   63.978   8.3984  ?    60.204   11.246   68.736   12.628   93.737   8.9447  100.046   9.4104 -6.308846 12.98320     ? 
1 1 1   12   23   22 o  156.624   4.8290  166.856   10.131  ?   178.168   14.439  155.886   14.220  161.910   6.6487  151.337   7.0051 10.57268 9.658010     ? 
1 1 1   12   23   23 o   63.665   7.0731   28.572   5.7554  ?    29.288   7.4588   27.518   9.0481   65.353   8.5091   61.977   11.301 3.375999 14.14616     ? 
1 1 1   12   23   24 o  101.283   5.1560   70.176   6.9643  ?    78.286   9.8139   61.949   9.8843  107.301   6.8189   95.264   7.7356 12.03741 10.31196     ? 
1 1 1   12   23   25 o   45.160   7.6835   14.758   4.6022  ?    15.741   6.5131   13.778   6.5039   46.701   10.636   43.618   11.092 3.082409 15.36696     ? 
1 1 1   12   23   26 o  145.795   5.2438  146.561   10.163  ?   154.736   13.747  136.708   15.092  150.548   6.8080  141.042   7.9776 9.505707 10.48759     ? 
1 1 1   12   23   27 o   40.973   7.6707   12.303   4.2878  ?    11.280   6.2975   13.187   5.8546   39.396   11.319   42.550   10.356 -3.153969 15.34139     ? 
1 1 1   12   23   28 o   49.611   7.5774   17.936   4.8763  ?    17.995   7.2650   17.888   6.5783   49.538   11.197   49.685   10.212 -0.1475601 15.15481     ? 
1 1 1   12   23   29 o  103.682   5.9844   74.811   8.3007  ?    80.770   11.734   68.842   11.744  107.971   8.1024   99.392   8.8093 8.579704 11.96880     ? 
1 1 1   12   23   30 o  142.023   5.4584  139.928   10.317  ?   139.853   13.768  140.023   15.580  142.280   7.2143  141.767   8.1932 0.5127106 10.91673     ? 
1 1 1   12   23   31 o   35.099   8.2642   8.6573   4.9207  ?    2.5081   8.0048   12.392   6.2386   29.391   12.244   40.806   11.103 -11.41547 16.52830     ? 
1 1 1   12   23   32 f   32.485   8.1954   6.4059   4.4115  ?    9.2169   7.2392   4.7454   5.5640   36.298   12.390   28.672   10.731 7.625933 16.39079     ? 
1 1 1   12   23   33 o   70.969   10.003   34.609   8.3480  ?    51.753   16.530   28.740   9.6720   80.320   15.907   61.618   12.134 18.70133 20.00654     ? 
1 1 1   12   23   34 o  160.973   5.5732  180.741   11.887  ?   175.361   15.553  188.299   18.434  158.601   7.3111  163.344   8.4136 -4.742935 11.14635     ? 
1 1 1   12   23   35 o  139.573   5.2670  136.330   9.8211  ?   122.114   13.816  150.851   13.964  131.929   7.8076  147.217   7.0715 -15.28835 10.53398     ? 
1 1 1   12   23   36 o   49.255   8.2992   18.931   5.4083  ?    17.852   7.5946   20.041   7.7034   47.712   11.906   50.798   11.565 -3.086315 16.59830     ? 
1 1 1   12   23   37 o   50.902   8.2477   20.509   5.5103  ?    20.492   7.8143   20.526   7.7713   50.858   11.699   50.945   11.629 -0.8712387E-01 16.49537     ? 
1 1 1   12   23   38 o   34.843   8.0993   8.8616   4.6711  ?    13.942   6.7575   4.2125   6.4641   41.634   11.645   28.053   11.260 13.58155 16.19862     ? 
1 1 1   12   23   39 o   56.165   7.7008   25.113   5.6269  ?    17.570   7.9096   32.842   8.0066   45.785   12.520   66.545   8.9703 -20.76008 15.40161     ? 
1 1 1   12   23   40 o   52.715   8.3662   23.074   5.7853  ?    25.813   8.1700   20.319   8.1933   56.518   11.173   48.912   12.455 7.606022 16.73247     ? 
1 1 1   12   23   41 o   26.482   7.8930   3.1825   4.7990  ?    5.3735   7.1320   1.3697   6.4873   28.749   11.723   24.215   10.572 4.533895 15.78607     ? 
1 1 1   12   24    0 o  176.842   10.024  213.384   23.601  ?   213.384   23.601   0.0000   0.0000  176.842   10.024  176.842   10.024 0.000000 0.000000     ? 
1 1 1   12   24    1 o  253.240   6.3176  440.033   20.678  ?   417.806   33.651  453.518   26.211  247.597   10.133  258.883   7.5483 -11.28589 12.63523     ? 
1 1 1   12   24    2 o  214.908   6.0476  320.408   16.002  ?   294.923   28.448  332.204   19.353  207.995   10.197  221.820   6.5048 -13.82556 12.09513     ? 
1 1 1   12   24    3 o   55.810   7.8813   21.705   5.6262  ?    24.042   8.8010   20.089   7.3165   58.261   11.669   53.358   10.597 4.903469 15.76259     ? 
1 1 1   12   24    4 o  124.341   5.6350  104.736   9.3955  ?   105.279   13.459  104.219   13.122  124.643   8.0504  124.039   7.8870 0.6031036 11.27005     ? 
1 1 1   12   24    5 o   72.075   7.4395   38.063   6.5410  ?    44.459   8.4232   28.347   10.381   81.023   7.7508   63.127   12.701 17.89635 14.87897     ? 
1 1 1   12   24    6 o   56.245   7.2332   21.914   5.2796  ?    21.729   6.9646   22.164   8.0954   56.525   9.1861   55.965   11.176 0.5599976 14.46649     ? 
1 1 1   12   24    7 o  208.696   6.1380  295.759   16.962  ?   295.193   22.275  296.540   26.167  208.671   7.9586  208.721   9.3466 -0.5075073E-01 12.27595     ? 
1 1 1   12   24    8 o   91.851   7.7509   55.477   9.2164  ?    49.582   11.390   66.657   15.686   85.234   9.9627   98.469   11.876 -13.23454 15.50179     ? 
1 1 1   12   24    9 o  136.554   8.2637  126.647   15.136  ?   126.647   15.136   0.0000   0.0000  136.554   8.2637  ?   ?       ?      ?     ? 
1 1 1   12   24   10 o   73.468   8.7157   37.868   8.0869  ?    37.980   10.222   37.680   13.220   74.498   10.230   72.439   14.114 2.059517 17.43150     ? 
1 1 1   12   24   11 o  146.528   7.0298  142.478   11.800  ?   138.545   13.462  155.527   24.518  143.016   7.0175  150.039   12.183 -7.022705 14.05963     ? 
1 1 1   12   24   12 o   65.182   7.0066   28.392   6.0201  ?    25.588   7.6976   32.808   9.6602   61.206   9.3765   69.158   10.414 -7.952587 14.01324     ? 
1 1 1   12   24   13 o  136.981   5.6940  127.614   10.461  ?   128.907   14.804  126.325   14.786  137.682   8.0161  136.279   8.0889 1.403046 11.38809     ? 
1 1 1   12   24   14 o  124.771   5.7397  106.081   9.5821  ?   115.206   13.612   97.118   13.491  130.167   7.7964  119.375   8.4258 10.79164 11.47945     ? 
1 1 1   12   24   15 o  141.950   5.6390  137.259   10.732  ?   141.755   15.183  132.769   15.172  144.309   7.8440  139.591   8.1034 4.718018 11.27802     ? 
1 1 1   12   24   16 f   50.285   7.4714   17.091   4.7440  ?    22.353   7.9712   14.205   5.9034   55.973   11.010   44.597   10.103 11.37584 14.94279     ? 
1 1 1   12   24   17 f   45.072   6.4514   14.431   3.7611  ?    13.703   5.4545   15.091   5.1930   43.875   9.5406   46.270   8.6866 -2.394871 12.90271     ? 
1 1 1   12   24   18 o  127.808   4.8291  110.945   8.2765  ?   109.393   11.777  112.460   11.634  126.904   6.9190  128.712   6.7386 -1.808479 9.658179     ? 
1 1 1   12   24   19 o   52.008   7.0999   20.746   4.6611  ?    12.100   7.2395   26.868   6.0918   41.202   12.221   62.815   7.2304 -21.61271 14.19973     ? 
1 1 1   12   24   20 o   86.083   5.2994   50.624   6.1087  ?    47.317   8.6385   53.932   8.6395   83.218   7.7392   88.947   7.2416 -5.728882 10.59880     ? 
1 1 1   12   24   21 o  158.325   5.6571  171.553   11.994  ?   161.205   17.020  181.760   16.904  153.475   8.2681  163.175   7.7234 -9.700333 11.31423     ? 
1 1 1   12   24   22 o   92.348   5.2474   58.185   6.4957  ?    60.352   9.1706   56.003   9.2021   94.106   7.2653   90.589   7.5733 3.516953 10.49473     ? 
1 1 1   12   24   23 o  144.455   5.8931  141.219   10.877  ?   136.483   13.380  150.448   18.679  141.426   7.0535  147.484   9.4425 -6.058456 11.78610     ? 
1 1 1   12   24   24 o  109.934   5.3146   83.000   7.7924  ?    84.008   10.519   81.774   11.600  110.813   7.0774  109.055   7.9303 1.757996 10.62917     ? 
1 1 1   12   24   25 o   51.813   7.0027   19.332   4.6887  ?    20.140   6.6522   18.536   6.6095   52.972   9.7209   50.655   10.082 2.316257 14.00539     ? 
1 1 1   12   24   26 o  101.727   5.4634   71.356   7.4157  ?    70.204   11.009   72.314   10.034  100.828   8.1401  102.626   7.2891 -1.797859 10.92670     ? 
1 1 1   12   24   27 f   75.609   5.9045   39.311   5.8945  ?    49.847   8.7735   30.641   7.9582   84.952   7.6997   66.267   8.9536 18.68497 11.80899     ? 
1 1 1   12   24   28 o   44.612   8.1007   14.867   4.8880  ?    16.515   6.9531   13.256   6.8730   47.095   11.175   42.128   11.730 4.967823 16.20136     ? 
1 1 1   12   24   29 o   34.449   7.3332   7.8384   4.1707  ?    1.5377   5.9093   14.092   5.8874   25.207   10.512   43.690   10.227 -18.48293 14.66638     ? 
1 1 1   12   24   30 o   29.135   7.7254   4.7312   4.1879  ?    2.2220   6.2517   6.7738   5.6406   26.546   10.917   31.724   10.933 -5.178257 15.45072     ? 
1 1 1   12   24   31 o   30.719   7.7271   6.2637   4.2078  ?   -0.3332   8.0208   8.7687   4.9425   26.847   11.737   34.591   10.053 -7.744310 15.45421     ? 
1 1 1   12   24   32 o  116.563   5.4087   95.011   8.4555  ?    96.219   12.063   93.845   11.855  117.279   7.6686  115.847   7.6296 1.431351 10.81748     ? 
1 1 1   12   24   33 o   39.116   9.9828   10.875   6.5827  ?    11.607   10.618   10.419   8.3898   40.296   14.874   37.935   13.319 2.360901 19.96561     ? 
1 1 1   12   24   34 o   16.965   5.6213  -5.2725   3.4066  ?  -11.1686   5.3923  -1.3564   4.3946   14.994   7.4019   18.937   8.4622 -3.943005 11.24260     ? 
1 1 1   12   24   35 o   34.057   8.8705   5.4250   5.3709  ?    0.5690   6.5123   15.752   9.4970   24.590   10.666   43.524   14.177 -18.93315 17.74107     ? 
1 1 1   12   24   36 o   31.259   7.9213   5.1054   4.7729  ?    12.525   6.9822  -1.4033   6.5394   39.610   12.060   22.909   10.274 16.70099 15.84258     ? 
1 1 1   12   24   37 o   65.473   6.8543   32.276   5.9889  ?    28.812   8.4422   35.786   8.4973   61.528   10.230   69.418   9.1260 -7.890022 13.70866     ? 
1 1 1   12   24   38 o   24.828   7.3810   1.6939   4.2595  ?    4.3238   6.1055  -0.7998   5.9453   27.542   10.982   22.113   9.8647 5.429886 14.76199     ? 
1 1 1   12   24   39 o   29.487   8.3187   5.8745   4.9576  ?    6.0151   7.0360   5.7358   6.9865   29.660   11.801   29.315   11.728 0.3444386 16.63732     ? 
1 1 1   12   25    2 o   40.758   15.092   9.4639   10.948  ?    9.4639   10.948   0.0000   0.0000   40.758   15.092  ?   ?       ?      ?     ? 
1 1 1   12   25    3 f   75.663   8.1908   40.097   7.6613  ?    40.357   9.4653   39.603   13.046   76.913   9.1751   74.413   13.571 2.500145 16.38167     ? 
1 1 1   12   25    4 o  108.602   5.8708   80.160   8.5431  ?    85.376   12.261   75.238   11.910  112.059   8.1573  105.144   8.4452 6.915161 11.74152     ? 
1 1 1   12   25    5 o   99.866   6.9281   68.307   9.1886  ?    81.090   13.246   56.451   12.757  109.026   9.0581   90.706   10.485 18.32030 13.85618     ? 
1 1 1   12   25    6 o  209.138   5.7600  296.563   15.436  ?   294.398   19.158  300.568   26.061  208.480   6.8512  209.797   9.2613 -1.317566 11.52003     ? 
1 1 1   12   25    7 o  178.718   6.1268  217.087   14.573  ?   213.006   19.359  222.422   22.137  176.948   8.1567  180.488   9.1444 -3.539825 12.25361     ? 
1 1 1   12   25    8 o  176.848   5.7813  213.246   13.082  ?   214.199   16.258  211.496   22.033  177.802   6.8172  175.893   9.3391 1.909225 11.56257     ? 
1 1 1   12   25    9 o  229.021   7.6530  359.263   18.902  ?   357.960   21.183  364.354   41.870  229.792   6.8727  228.250   13.676 1.542038 15.30601     ? 
1 1 1   12   25   10 o  133.835   5.9844  125.004   10.212  ?   132.354   12.842  112.361   16.842  139.699   6.8536  127.971   9.8121 11.72733 11.96873     ? 
1 1 1   12   25   11 o  218.841   5.7566  322.564   16.146  ?   313.478   19.949  339.819   27.493  214.921   6.9204  222.761   9.2013 -7.840225 11.51330     ? 
1 1 1   12   25   12 o  105.931   6.6240   77.406   9.3352  ?    81.463   12.648   72.552   13.836  109.173   8.6374  102.689   10.045 6.483795 13.24796     ? 
1 1 1   12   25   13 o   98.087   6.5050   65.734   8.5082  ?    64.108   11.373   67.802   12.821   96.811   8.7587   99.362   9.6200 -2.550575 13.00997     ? 
1 1 1   12   25   14 o   32.368   6.8684   5.1326   4.1581  ?   -4.3448   5.9847   13.977   5.7815   20.502   9.4378   44.235   9.9815 -23.73224 13.73690     ? 
1 1 1   12   25   15 o   88.941   7.8543   55.606   9.2150  ?    49.525   13.837   60.453   12.353   84.192   12.253   93.691   9.8299 -9.498550 15.70867     ? 
1 1 1   12   25   16 f   67.864   5.6853   31.445   5.1698  ?    30.437   7.1167   32.570   7.5225   66.729   7.9513   68.998   8.1283 -2.269127 11.37065     ? 
1 1 1   12   25   17 f   88.651   5.3507   53.508   6.3531  ?    50.974   8.7038   56.398   9.2945   86.422   7.5086   90.879   7.6250 -4.457039 10.70140     ? 
1 1 1   12   25   18 o  106.895   5.4760   78.117   7.7530  ?    77.294   11.904   78.724   10.217  106.250   8.3532  107.539   7.0832 -1.288513 10.95207     ? 
1 1 1   12   25   19 o   48.717   7.1658   17.279   4.5021  ?    14.170   7.1282   19.343   5.8070   44.260   11.794   53.173   8.1421 -8.912762 14.33152     ? 
1 1 1   12   25   20 o   73.433   6.7856   37.470   6.6371  ?    42.111   9.3433   32.742   9.4300   78.199   8.9078   68.667   10.239 9.532013 13.57118     ? 
1 1 1   12   25   21 o   47.860   10.083   16.331   6.7716  ?    19.625   11.192   14.428   8.5051   51.255   15.194   44.465   13.259 6.789963 20.16564     ? 
1 1 1   12   25   22 o  134.767   5.5860  124.973   10.086  ?   126.584   14.657  123.525   13.900  135.518   8.0637  134.016   7.7326 1.501572 11.17208     ? 
1 1 1   12   25   23 o  146.150   5.8717  147.963   11.479  ?   157.923   16.089  137.637   16.382  151.365   7.9248  140.936   8.6663 10.42865 11.74334     ? 
1 1 1   12   25   24 o  154.553   5.3685  165.383   10.946  ?   158.731   16.879  170.212   14.380  151.461   8.3086  157.645   6.8010 -6.183777 10.73709     ? 
1 1 1   12   25   25 o   71.304   6.1852   35.219   5.8871  ?    40.396   8.6991   30.845   7.9965   76.177   8.5139   66.431   8.9744 9.746628 12.37038     ? 
1 1 1   12   25   26 o   95.097   6.2037   63.456   7.6941  ?    63.756   9.8292   62.980   12.364   95.881   7.6430   94.313   9.7739 1.568535 12.40740     ? 
1 1 1   12   25   27 o   65.622   6.6154   30.232   5.8078  ?    27.968   7.8900   32.909   8.5802   62.959   9.3432   68.285   9.3680 -5.325912 13.23086     ? 
1 1 1   12   25   28 o   93.913   5.7072   61.675   7.1361  ?    58.271   10.561   64.535   9.6805   91.274   8.6263   96.551   7.4751 -5.277092 11.41447     ? 
1 1 1   12   25   29 o   65.721   6.8885   30.794   5.9896  ?    30.421   9.2088   31.068   7.8854   65.044   10.555   66.398   8.8541 -1.353592 13.77707     ? 
1 1 1   12   25   30 o   27.293   7.3452   1.4104   3.6172  ?    9.5194   6.9617  -1.5884   4.2336   36.197   12.151   18.390   8.2554 17.80667 14.69030     ? 
1 1 1   12   25   31 o   22.169   7.0162  -3.3961   4.5599  ?   -8.9615   6.6212   1.6244   6.2888   18.632   8.9697   25.706   10.791 -7.074244 14.03240     ? 
1 1 1   12   25   32 o  110.428   5.9262   84.574   8.6814  ?    74.489   11.306   99.061   13.551  102.688   8.2088  118.167   8.5496 -15.47916 11.85242     ? 
1 1 1   12   25   33 o   38.554   8.9704   11.093   5.1686  ?    14.035   8.8210   9.5542   6.3782   41.684   13.667   35.425   11.622 6.258965 17.94081     ? 
1 1 1   12   25   34 o   86.734   5.9755   54.349   6.9309  ?    49.482   9.7417   59.338   9.8629   82.539   8.7994   90.929   8.0868 -8.390450 11.95101     ? 
1 1 1   12   25   35 o   71.569   7.8091   39.886   7.0037  ?    40.651   8.8740   38.623   11.405   74.371   8.8959   68.767   12.837 5.603676 15.61813     ? 
1 1 1   12   25   36 o   41.406   8.6403   14.249   5.2274  ?    17.187   7.3337   11.214   7.4529   45.741   11.856   37.071   12.572 8.669579 17.28054     ? 
1 1 1   12   25   37 o   35.459   8.5758   10.002   5.0652  ?    13.748   7.2811   6.4893   7.0511   40.277   12.326   30.641   11.927 9.636057 17.15161     ? 
1 1 1   12   25   38 o   36.118   8.7022   11.447   5.0715  ?    10.397   7.3384   12.408   7.0168   34.699   12.428   37.537   12.184 -2.837959 17.40441     ? 
1 1 1   12   26    0 o  119.332   10.893   99.229   17.101  ?    0.0000   0.0000   99.229   17.101  119.332   10.893  119.332   10.893 -0.000000 0.000000     ? 
1 1 1   12   26    1 o   34.832   8.6394   4.5047   3.6094  ?    14.388   10.326   3.1289   3.8524   45.520   14.780   24.144   8.9498 21.37571 17.27888     ? 
1 1 1   12   26    2 o  108.855   9.9207   96.649   9.7982  ?    66.455   22.823  103.471   10.849   94.162   18.730  123.548   6.5467 -29.38641 19.84138     ? 
1 1 1   12   26    3 o  150.273   5.5499  153.862   11.182  ?   150.933   15.933  156.704   15.697  148.824   7.9820  151.723   7.7131 -2.898041 11.09975     ? 
1 1 1   12   26    4 o  148.225   5.5666  149.753   11.060  ?   146.999   15.843  152.372   15.446  146.844   8.0435  149.606   7.6976 -2.761932 11.13329     ? 
1 1 1   12   26    5 o   84.462   6.8479   51.373   7.2991  ?    33.008   10.600   67.934   10.066   69.001   11.453   99.923   7.5104 -30.92267 13.69586     ? 
1 1 1   12   26    6 o  196.630   8.4970  275.443   20.637  ?   251.055   36.222  287.164   25.111  188.538   14.324  204.723   9.1449 -16.18527 16.99396     ? 
1 1 1   12   26    7 o  102.368   10.491   84.021   11.788  ?    56.253   21.391   96.132   14.127   86.221   19.008  118.516   8.8866 -32.29585 20.98281     ? 
1 1 1   12   26    8 o  175.018   8.2334  208.935   18.201  ?   201.677   22.123  224.141   32.022  171.348   9.6259  178.689   13.360 -7.341736 16.46687     ? 
1 1 1   12   26    9 o  142.921   6.6963  140.187   12.818  ?   150.814   18.363  130.090   17.900  148.282   9.2329  137.559   9.7014 10.72374 13.39261     ? 
1 1 1   12   26   10 o   85.363   9.5638   50.984   9.9582  ?    49.183   12.032   54.900   17.743   84.328   10.637   86.398   15.897 -2.070251 19.12761     ? 
1 1 1   12   26   11 o   71.162   9.4775   35.304   7.4525  ?    34.413   8.4571   38.398   15.765   70.815   8.9037   71.508   16.734 -0.6930771 18.95502     ? 
1 1 1   12   26   12 o  127.835   8.3502  118.335   11.359  ?   121.286   12.785  107.274   24.750  133.431   7.1434  122.238   15.096 11.19287 16.70047     ? 
1 1 1   12   26   13 o   70.942   10.107   38.904   7.5878  ?    40.608   8.4999   32.218   16.837   77.002   8.2298   64.882   18.464 12.11983 20.21479     ? 
1 1 1   12   26   14 o  106.075   7.1475   79.597   9.7041  ?    84.792   12.294   71.013   15.805  111.308   8.2349  100.843   11.685 10.46547 14.29492     ? 
1 1 1   12   26   15 o   70.929   6.9176   34.683   6.5792  ?    35.837   9.4231   33.586   9.1900   72.087   9.7458   69.771   9.8201 2.315392 13.83526     ? 
1 1 1   12   26   16 o   87.587   5.5615   53.446   6.1266  ?    55.543   7.5537   49.415   10.474   90.457   6.2258   84.717   9.2174 5.739937 11.12303     ? 
1 1 1   12   26   17 o  226.507   4.7922  349.600   14.558  ?   350.940   20.733  348.297   20.447  226.916   6.8119  226.097   6.7422 0.8191071 9.584316     ? 
1 1 1   12   26   18 o   48.398   7.1877   16.432   4.5002  ?    21.493   6.9407   12.761   5.9110   54.862   9.7913   41.934   10.525 12.92778 14.37548     ? 
1 1 1   12   26   19 o   27.047   7.0077   4.2326   3.3358  ?    3.5054   4.8653   4.8778   4.5824   26.176   9.9804   27.918   9.8400 -1.742258 14.01546     ? 
1 1 1   12   26   20 o   98.364   5.9609   64.944   7.6191  ?    59.429   9.4953   74.915   12.767   92.951   7.6161  103.778   9.1718 -10.82762 11.92171     ? 
1 1 1   12   26   21 f  218.841   4.8565  328.005   14.255  ?   331.017   20.164  324.995   20.155  219.866   6.8374  217.816   6.8986 2.049362 9.712941     ? 
1 1 1   12   26   22 o  109.319   5.7425   81.962   8.2975  ?    87.431   13.047   78.247   10.752  112.106   8.6764  106.531   7.5248 5.575081 11.48491     ? 
1 1 1   12   26   23 o   91.006   7.0400   60.086   8.1893  ?    64.527   10.408   52.867   13.269   96.360   8.0529   85.653   11.550 10.70744 14.07990     ? 
1 1 1   12   26   24 o   40.459   8.0783   12.293   4.6627  ?    14.774   6.3522   9.3945   6.8659   44.601   10.746   36.317   12.065 8.283520 16.15664     ? 
1 1 1   12   26   25 o  116.277   6.0171   95.389   9.0430  ?    98.039   11.473   91.042   14.694  119.113   7.1812  113.441   9.6569 5.671928 12.03430     ? 
1 1 1   12   26   26 o  131.330   5.4277  119.658   9.4789  ?   119.702   12.619  119.600   14.359  131.649   7.1465  131.010   8.1712 0.6383667 10.85547     ? 
1 1 1   12   26   27 o   38.327   8.6265   10.820   4.9886  ?    9.9400   6.8342   11.824   7.2987   36.910   12.027   39.744   12.370 -2.833275 17.25297     ? 
1 1 1   12   26   28 o   56.900   8.3141   26.182   6.0698  ?    17.001   9.6909   32.109   7.7863   46.414   14.223   67.386   8.6147 -20.97171 16.62812     ? 
1 1 1   12   26   29 o  142.574   5.7506  145.489   10.736  ?   128.654   16.429  158.038   14.184  134.390   9.1144  150.758   7.0144 -16.36809 11.50111     ? 
1 1 1   12   26   30 o   56.377   8.0154   23.101   5.9211  ?    31.129   9.1882   17.399   7.7434   65.363   10.480   47.392   12.130 17.97030 16.03073     ? 
1 1 1   12   26   31 o   59.235   7.1267   26.183   5.5246  ?    24.205   7.8221   28.151   7.8039   56.295   10.751   62.175   9.3577 -5.879951 14.25335     ? 
1 1 1   12   26   32 o   41.379   9.0585   13.844   5.5067  ?    13.804   7.2462   13.899   8.4720   41.472   12.207   41.286   13.387 0.1853600 18.11694     ? 
1 1 1   12   26   33 o  103.993   6.2094   78.008   8.5554  ?    85.479   13.380   72.840   11.127  107.669   9.2650  100.318   8.2697 7.350883 12.41884     ? 
1 1 1   12   26   34 o   20.518   6.6304  -2.3657   4.0661  ?   -2.1101   5.9544  -2.5890   5.5660   21.067   9.5900   19.969   9.1587 1.098154 13.26081     ? 
1 1 1   12   26   35 o   22.634   7.3730  -2.7927   4.8413  ?   -3.4213   5.9111  -1.5120   8.4380   19.978   9.2609   25.291   11.475 -5.312799 14.74605     ? 
1 1 1   12   26   36 o   41.244   9.0341   15.255   5.5606  ?    17.318   7.8458   13.174   7.8820   44.120   12.621   38.368   12.929 5.752598 18.06811     ? 
1 1 1   12   27    0 o   64.562   16.421   33.674   12.295  ?    0.0000   0.0000   33.674   12.295   64.562   16.421   64.562   16.421 -0.000000 0.000000     ? 
1 1 1   12   27    1 o  175.828   6.1938  220.378   13.181  ?   191.719   23.682  233.241   15.865  166.293   10.618  185.363   6.3813 -19.06989 12.38759     ? 
1 1 1   12   27    2 o  179.020   6.0046  220.308   13.228  ?   217.766   23.962  221.422   15.865  177.503   10.065  180.538   6.5514 -3.034073 12.00910     ? 
1 1 1   12   27    3 o  126.571   6.0271  102.738   9.3891  ?   128.028   17.884   93.115   11.032  136.189   9.7903  116.952   7.0325 19.23698 12.05427     ? 
1 1 1   12   27    4 o  127.052   5.7236  110.326   9.7484  ?   115.000   14.050  105.988   13.537  129.648   8.0797  124.456   8.1091 5.192726 11.44724     ? 
1 1 1   12   27    5 o  290.441   5.7423  577.141   22.365  ?   595.061   31.972  559.970   31.296  294.881   8.0834  286.001   8.1582 8.879852 11.48468     ? 
1 1 1   12   27    6 o  183.728   8.0556  237.045   16.868  ?   232.490   34.239  238.505   19.383  180.618   14.133  186.838   7.7347 -6.219681 16.11115     ? 
1 1 1   12   27    7 f   34.067   8.6716   6.2940   5.0647  ?    10.440   8.0455   3.5728   6.5183   39.188   13.063   28.947   11.408 10.24090 17.34314     ? 
1 1 1   12   27    8 o   55.013   10.305   17.980   6.5756  ?    14.457   7.3453   32.199   14.756   44.683   12.001   65.344   16.756 -20.66030 20.61061     ? 
1 1 1   12   27    9 o   53.795   7.6334   19.965   5.3880  ?    15.415   7.1191   26.066   8.2436   46.157   11.532   61.433   10.004 -15.27588 15.26682     ? 
1 1 1   12   27   10 o   39.616   8.3703   10.935   5.0221  ?    15.331   7.0177   6.3208   7.1901   46.045   11.419   33.186   12.242 12.85805 16.74069     ? 
1 1 1   12   27   11 o  183.612   5.8743  233.018   13.801  ?   238.350   17.243  223.514   23.020  187.166   6.8683  180.057   9.5317 7.108856 11.74852     ? 
1 1 1   12   27   12 o  192.188   5.9354  257.314   14.531  ?   266.777   18.139  240.363   24.276  197.931   6.8322  186.444   9.7075 11.48679 11.87078     ? 
1 1 1   12   27   13 o   49.692   8.2997   18.486   5.4748  ?    21.777   7.2801   14.203   8.3062   55.172   10.214   44.213   13.085 10.95807 16.59949     ? 
1 1 1   12   27   14 o   69.875   7.4564   33.722   6.9169  ?    37.113   10.740   31.319   9.0415   72.708   11.013   67.041   10.055 5.666733 14.91280     ? 
1 1 1   12   27   15 o  130.021   5.9335  116.557   10.339  ?   123.375   14.896  110.218   14.362  133.723   8.3049  126.318   8.4766 7.404716 11.86693     ? 
1 1 1   12   27   16 o  157.375   5.5044  170.725   11.575  ?   173.266   15.779  167.764   17.034  158.837   7.4061  155.913   8.1452 2.924835 11.00883     ? 
1 1 1   12   27   17 o   71.454   5.9535   35.291   5.6970  ?    38.054   8.1693   32.674   7.9487   74.231   8.2049   68.678   8.6289 5.552559 11.90709     ? 
1 1 1   12   27   18 o   19.140   5.5266   0.7889   2.3430  ?   -1.8294   3.8280   2.3574   2.9628   17.283   7.7958   20.997   7.8358 -3.714098 11.05325     ? 
1 1 1   12   27   19 o   91.950   5.5170   58.121   6.7758  ?    61.744   10.156   55.214   9.0960   94.443   8.0176   89.457   7.5808 4.985855 11.03407     ? 
1 1 1   12   27   20 o   42.781   8.6165   13.829   5.2806  ?    10.575   7.8688   16.494   7.1226   38.513   12.919   47.048   11.405 -8.534847 17.23300     ? 
1 1 1   12   27   21 f   84.944   5.6153   49.984   6.3797  ?    52.983   9.4661   47.487   8.6355   87.210   8.0924   82.678   7.7871 4.532593 11.23056     ? 
1 1 1   12   27   22 o  110.296   6.7827   87.359   9.7121  ?    79.953   15.390   92.259   12.520  105.535   10.872  115.056   8.1127 -9.520454 13.56541     ? 
1 1 1   12   27   23 o  101.256   7.0888   75.221   8.6644  ?    79.187   10.421   66.339   15.595  107.050   7.2576   95.462   12.179 11.58865 14.17766     ? 
1 1 1   12   27   24 o  206.400   5.8620  296.776   15.519  ?   294.349   19.306  301.208   26.089  206.436   6.9725  206.364   9.4254 0.7269287E-01 11.72409     ? 
1 1 1   12   27   25 o  121.779   5.7606  103.843   9.2882  ?   102.448   12.173  105.788   14.369  121.226   7.4867  122.333   8.7571 -1.107635 11.52122     ? 
1 1 1   12   27   26 o  189.891   5.8515  254.043   14.903  ?   257.539   21.148  250.595   21.005  191.222   8.2455  188.561   8.3051 2.660736 11.70305     ? 
1 1 1   12   27   27 o   72.190   11.556   46.057   11.783  ?    23.374   17.847   63.586   15.688   52.438   19.295   91.942   12.721 -39.50377 23.11145     ? 
1 1 1   12   27   28 o  107.243   6.5629   80.838   9.3209  ?    72.354   12.067   93.388   14.676  100.663   8.9373  113.822   9.6131 -13.15836 13.12582     ? 
1 1 1   12   27   29 o   60.514   7.6803   27.850   5.9908  ?    28.315   7.8632   27.206   9.2489   62.272   9.4142   58.755   12.138 3.516769 15.36064     ? 
1 1 1   12   27   30 o   93.981   6.5166   64.620   8.2124  ?    64.379   11.475   64.873   11.758   93.889   9.1124   94.073   9.3183 -0.1838074 13.03325     ? 
1 1 1   12   27   31 o   47.744   8.4715   17.077   5.4879  ?    11.029   6.9631   26.993   8.9164   37.254   12.140   58.234   11.819 -20.98027 16.94291     ? 
1 1 1   12   27   32 o   60.484   7.6396   28.191   6.0398  ?    24.910   8.0342   32.454   9.1590   55.960   11.096   65.007   10.504 -9.047131 15.27924     ? 
1 1 1   12   27   33 o   29.878   8.0664   3.9281   5.3079  ?   -5.4286   7.9040   11.614   7.1636   22.177   10.420   37.580   12.316 -15.40284 16.13284     ? 
1 1 1   12   27   34 o   43.738   8.6566   18.211   6.0580  ?    24.572   7.5881   7.0313   10.060   55.025   10.666   32.452   13.637 22.57218 17.31323     ? 
1 1 1   12   28    0 o   27.209   6.1288   9.1481   2.1657  ?    10.196   2.2261  -9.3902   9.3624   38.155   4.5162   16.263   11.395 -0.000000 0.000000     ? 
1 1 1   12   28    1 o   48.901   8.5644   19.629   5.1361  ?    9.6335   11.480   22.131   5.7429   40.865   15.390   56.938   7.5199 -16.07238 17.12879     ? 
1 1 1   12   28    2 o  124.874   6.1546  102.722   9.4296  ?   118.146   17.785   96.691   11.121  130.594   10.153  119.155   6.9586 11.43927 12.30910     ? 
1 1 1   12   28    3 o  203.270   6.3495  288.177   16.528  ?   270.601   27.336  298.304   20.751  197.487   10.320  209.053   7.4003 -11.56610 12.69898     ? 
1 1 1   12   28    4 f   74.349   7.0151   40.017   6.5341  ?    29.182   9.5691   49.482   8.9439   63.668   11.634   85.029   7.8422 -21.36029 14.03029     ? 
1 1 1   12   28    5 o   37.095   7.7933   9.5706   4.7008  ?    2.0330   7.1786   15.229   6.2199   28.228   11.663   45.961   10.340 -17.73343 15.58668     ? 
1 1 1   12   28    6 o  153.137   6.5559  162.793   12.921  ?   159.426   21.381  164.730   16.217  151.218   10.541  155.055   7.7975 -3.837677 13.11189     ? 
1 1 1   12   28    7 o   83.072   6.9679   47.906   7.7473  ?    43.821   10.800   52.237   11.120   79.338   10.149   86.805   9.5506 -7.466698 13.93582     ? 
1 1 1   12   28    8 o  104.877   9.9324   88.727   10.231  ?    95.144   11.562   65.558   21.967  117.900   7.3110   91.853   18.471 26.04771 19.86481     ? 
1 1 1   12   28    9 o   57.582   8.1523   24.523   6.0822  ?    28.320   8.0967   19.606   9.2142   63.841   9.4556   51.323   13.283 12.51806 16.30453     ? 
1 1 1   12   28   10 o  134.733   6.3968  125.629   11.511  ?   122.499   15.501  129.477   17.187  133.043   8.6862  136.423   9.3928 -3.380234 12.79352     ? 
1 1 1   12   28   11 o   44.848   8.8704   14.929   5.6279  ?    17.784   7.7748   11.786   8.1570   49.073   11.928   40.622   13.132 8.450676 17.74073     ? 
1 1 1   12   28   12 f  132.981   6.5205  123.727   11.546  ?   130.466   15.716  115.824   17.019  137.282   8.5348  128.679   9.8603 8.603088 13.04107     ? 
1 1 1   12   28   13 o   79.724   6.8257   45.015   7.1014  ?    47.602   9.2257   41.254   11.124   82.992   8.2878   76.457   10.848 6.535240 13.65132     ? 
1 1 1   12   28   14 o   54.351   9.0374   21.935   6.5067  ?    26.128   9.4689   18.184   8.9562   59.459   12.280   49.243   13.263 10.21587 18.07477     ? 
1 1 1   12   28   15 o   58.670   8.6741   26.001   6.7269  ?    33.446   9.2764   17.745   9.7692   68.925   10.034   48.414   14.152 20.51044 17.34826     ? 
1 1 1   12   28   16 o   78.205   6.1581   41.557   5.8175  ?    40.111   6.8274   45.391   11.114   76.426   6.6603   79.983   10.360 -3.557365 12.31612     ? 
1 1 1   12   28   17 o   34.955   7.8172   8.5845   3.9210  ?    8.3321   4.7515   9.1232   6.9421   33.894   9.8589   36.017   12.134 -2.123070 15.63433     ? 
1 1 1   12   28   18 o  112.623   5.9263   88.071   8.5537  ?    90.560   14.454   86.729   10.611  113.182   9.5209  112.064   7.0596 1.117821 11.85265     ? 
1 1 1   12   28   19 o   66.876   7.7397   32.597   6.7288  ?    28.042   9.4739   37.234   9.5586   61.286   11.954   72.467   9.8340 -11.18135 15.47947     ? 
1 1 1   12   28   20 o   57.593   7.5290   22.964   5.5971  ?    18.047   7.1293   30.862   9.0363   49.307   11.053   65.880   10.226 -16.57315 15.05809     ? 
1 1 1   12   28   21 o   71.083   6.1258   35.610   5.8010  ?    37.485   7.9091   33.428   8.5342   73.332   8.0410   68.833   9.2436 4.499313 12.25159     ? 
1 1 1   12   28   22 o  119.003   6.0381   99.494   9.6237  ?   104.666   14.084   94.964   13.181  121.843   8.6180  116.162   8.4595 5.681122 12.07614     ? 
1 1 1   12   28   23 f  135.422   6.1138  129.676   11.102  ?   127.072   15.489  132.428   15.921  134.050   8.6148  136.794   8.6775 -2.744156 12.22757     ? 
1 1 1   12   28   24 o   33.671   10.862  -2.5799   10.035  ?   -3.7728   18.519  -2.0840   11.940   36.574   16.749   30.768   13.834 5.805216 21.72352     ? 
1 1 1   12   28   25 o   83.843   6.8555   50.665   7.6549  ?    49.137   11.399   51.920   10.331   82.312   10.325   85.374   9.0220 -3.062241 13.71101     ? 
1 1 1   12   28   26 f   61.975   6.4944   27.746   5.3764  ?    25.470   7.6881   29.924   7.5213   59.246   9.6747   64.704   8.6664 -5.457615 12.98871     ? 
1 1 1   12   28   27 o   47.137   7.9010   17.329   4.9091  ?    18.636   7.2479   16.222   6.6728   48.731   11.307   45.544   11.039 3.187428 15.80195     ? 
1 1 1   12   28   28 o   67.053   6.8725   33.119   5.9239  ?    42.175   8.8225   25.684   7.9940   76.311   8.6195   57.795   10.706 18.51575 13.74493     ? 
1 1 1   12   28   29 o   26.163   7.6718   2.7285   4.3822  ?    3.4852   6.6478   2.1470   5.8277   27.422   11.265   24.904   10.417 2.517502 15.34366     ? 
1 1 1   12   28   30 o   54.043   8.1755   23.572   5.7413  ?    23.951   8.3434   23.231   7.9125   54.278   11.797   53.808   11.322 0.4700966 16.35100     ? 
1 1 1   12   28   31 o   36.107   8.7352   10.259   5.0940  ?    8.0293   6.7650   13.178   7.7412   32.620   11.898   39.593   12.792 -6.973049 17.47033     ? 
1 1 1   12   28   32 o   59.694   8.1106   29.217   6.2283  ?    26.013   8.3058   33.335   9.4144   55.922   11.458   63.467   11.482 -7.545189 16.22125     ? 
1 1 1   12   29    0 o   34.062   9.4992   12.106   4.4386  ?    5.8681   10.120   13.592   4.9390   26.769   15.971   41.356   10.289 0.000000 0.000000     ? 
1 1 1   12   29    1 o  197.385   7.8166  276.772   16.117  ?   272.453   36.680  277.806   17.942  193.193   14.155  201.578   6.6360 -8.384460 15.63330     ? 
1 1 1   12   29    2 o  134.476   6.0134  118.910   9.9843  ?   141.493   18.737  109.955   11.799  142.251   9.8203  126.701   6.9428 15.54996 12.02673     ? 
1 1 1   12   29    3 o   96.862   6.9063   64.571   7.9477  ?    67.786   15.436   63.411   9.2709   97.579   11.794   96.145   7.1891 1.434021 13.81253     ? 
1 1 1   12   29    4 o  174.044   6.1455  210.320   13.136  ?   208.842   23.867  210.962   15.733  172.453   10.318  175.635   6.6786 -3.182541 12.29096     ? 
1 1 1   12   29    5 o   81.199   10.916   57.344   9.2602  ?    36.259   19.694   63.328   10.492   66.628   20.247   95.770   8.1681 -29.14227 21.83240     ? 
1 1 1   12   29    6 o   54.597   8.5113   22.386   6.0341  ?    19.139   9.1847   24.852   8.0037   50.534   13.351   58.661   10.561 -8.127335 17.02262     ? 
1 1 1   12   29    7 o  179.067   6.7906  231.771   15.637  ?   263.729   20.469  186.979   24.232  195.634   7.8004  162.500   11.118 33.13443 13.58122     ? 
1 1 1   12   29    8 o   65.373   7.9303   32.023   6.5068  ?    37.610   8.5892   24.497   9.9679   73.606   8.6999   57.139   13.262 16.46750 15.86066     ? 
1 1 1   12   29    9 o  145.964   6.0805  149.391   11.438  ?   153.497   14.449  142.498   18.719  149.424   7.2094  142.503   9.7936 6.920654 12.16101     ? 
1 1 1   12   29   10 o   88.171   6.5928   54.076   7.6633  ?    52.448   9.9031   56.506   12.099   86.844   8.5017   89.498   10.079 -2.653694 13.18565     ? 
1 1 1   12   29   11 o   48.278   8.8745   17.479   6.0513  ?    24.379   8.6443   10.848   8.4738   57.361   11.633   39.195   13.405 18.16545 17.74907     ? 
1 1 1   12   29   12 o   90.857   7.2463   59.631   8.6580  ?    68.292   11.831   49.644   12.704   98.694   8.9372   83.019   11.409 15.67489 14.49262     ? 
1 1 1   12   29   13 o   41.653   9.2426   12.707   5.8723  ?    16.468   8.4402   9.1775   8.1757   46.504   13.017   36.802   13.125 9.702003 18.48514     ? 
1 1 1   12   29   14 o   27.853   7.7006   2.5084   4.4563  ?   -1.8803   6.1185   7.4667   6.5034   22.345   9.9850   33.361   11.726 -11.01648 15.40110     ? 
1 1 1   12   29   15 o   53.767   9.0210   22.283   6.4886  ?    27.069   8.9780   17.049   9.3882   60.407   11.501   47.127   13.901 13.28027 18.04191     ? 
1 1 1   12   29   16 o   57.891   7.1736   24.938   4.9472  ?    26.233   5.9806   22.131   8.8048   61.620   7.2359   54.161   12.389 7.458786 14.34729     ? 
1 1 1   12   29   17 o   55.489   9.0170   23.435   6.5112  ?    23.840   8.5456   22.874   10.053   56.539   11.656   54.440   13.761 2.098686 18.03408     ? 
1 1 1   12   29   18 o   29.537   7.5592   5.3441   3.4007  ?    5.3434   3.8475   5.3464   7.2710   27.779   9.0224   31.294   12.131 -3.515795 15.11832     ? 
1 1 1   12   29   19 o   39.112   8.3128   10.115   4.9109  ?    5.1231   6.2764   17.996   7.8859   29.788   11.341   48.437   12.157 -18.64863 16.62560     ? 
1 1 1   12   29   20 o   65.506   6.6458   30.636   5.8166  ?    30.794   8.6119   30.504   7.8875   65.484   9.8048   65.528   8.9741 -0.4348755E-01 13.29169     ? 
1 1 1   12   29   21 o   70.874   6.1165   35.589   5.8076  ?    35.131   8.3816   36.012   8.0546   70.332   8.8849   71.416   8.4086 -1.084122 12.23301     ? 
1 1 1   12   29   22 o   66.761   10.354   32.740   8.8221  ?    50.135   15.014   23.567   10.903   79.513   14.616   54.009   14.670 25.50338 20.70869     ? 
1 1 1   12   29   23 o   25.520   7.8279  -0.4557   5.0099  ?   -3.3802   6.6767   3.3123   7.5787   21.977   10.062   29.064   11.994 -7.086535 15.65587     ? 
1 1 1   12   29   24 o   82.045   6.6585   48.391   7.2103  ?    44.923   9.2799   53.674   11.454   78.839   8.7756   85.251   10.017 -6.412407 13.31704     ? 
1 1 1   12   29   25 o   63.484   6.5520   29.534   5.5740  ?    29.086   8.0078   29.955   7.7635   62.883   9.4942   64.085   9.0318 -1.202103 13.10393     ? 
1 1 1   12   29   26 o   41.625   8.7807   13.954   5.2512  ?    15.109   7.8689   13.026   7.0508   42.976   12.740   40.273   12.087 2.702106 17.56137     ? 
1 1 1   12   29   27 o   51.368   7.4469   20.482   5.0493  ?    24.341   7.2689   16.884   7.0192   57.055   9.4985   45.681   11.472 11.37329 14.89378     ? 
1 1 1   12   29   28 o   45.111   8.5780   16.849   5.2934  ?    16.860   7.8094   16.840   7.1996   44.870   12.507   45.353   11.743 -0.4824600 17.15606     ? 
1 1 1   12   29   29 o   56.897   7.8953   26.129   5.8058  ?    23.538   8.8919   28.054   7.6653   52.752   12.716   61.043   9.3619 -8.291634 15.79059     ? 
1 1 1   12   29   30 o   58.037   7.7900   27.556   5.8262  ?    25.429   7.8776   30.124   8.6564   55.583   10.956   60.490   11.077 -4.907742 15.58009     ? 
1 1 1   12   30    0 o   50.196   11.114   20.447   5.9457  ?    25.728   11.777   18.640   6.8879   52.536   18.437   47.856   12.417 0.000000 0.000000     ? 
1 1 1   12   30    1 o  103.828   4.8899   74.251   6.8095  ?    73.154   9.5849   75.369   9.6759  103.046   6.9347  104.610   6.8959 -1.563789 9.779779     ? 
1 1 1   12   30    2 o  106.637   6.6858   79.433   8.5050  ?    81.699   16.308   78.586   9.9678  106.488   11.418  106.786   6.9593 -0.2979202 13.37163     ? 
1 1 1   12   30    3 o  105.056   8.0614   73.494   8.8064  ?    89.841   21.187   70.080   9.6824  109.365   14.443  100.746   7.1652 8.618614 16.12271     ? 
1 1 1   12   30    4 o   86.640   7.1997   47.224   7.8024  ?    72.706   14.652   37.138   9.2181  100.733   10.844   72.547   9.4732 28.18652 14.39942     ? 
1 1 1   12   30    5 o   67.904   9.5560   38.237   7.7972  ?    25.952   13.841   43.949   9.4373   56.674   16.918   79.134   8.8911 -22.46072 19.11208     ? 
1 1 1   12   30    6 o   49.071   8.4788   19.984   6.1310  ?    6.6907   10.310   27.257   7.6259   35.912   14.286   62.230   9.1362 -26.31758 16.95768     ? 
1 1 1   12   30    7 o  143.980   7.4470  148.231   14.380  ?   151.495   20.419  145.020   20.254  145.618   10.454  142.342   10.609 3.275818 14.89409     ? 
1 1 1   12   30    8 o   63.816   9.1435   28.805   7.3290  ?    39.995   12.480   22.914   9.0550   72.656   13.296   54.976   12.555 17.67920 18.28708     ? 
1 1 1   12   30    9 o  101.270   7.4579   73.821   10.040  ?    64.840   14.447   82.211   13.964   94.764   11.366  107.776   9.6594 -13.01193 14.91581     ? 
1 1 1   12   30   10 o   55.833   10.075   24.866   7.5029  ?    20.648   12.400   27.302   9.4239   51.221   16.153   60.445   12.047 -9.223793 20.15017     ? 
1 1 1   12   30   11 o   85.332   6.8189   51.161   7.6571  ?    49.963   9.8750   52.967   12.126   84.484   8.7144   86.180   10.490 -1.695313 13.63773     ? 
1 1 1   12   30   12 o  101.219   6.5675   72.870   8.6219  ?    75.194   11.011   69.187   13.861  104.002   7.8935   98.435   10.499 5.566994 13.13500     ? 
1 1 1   12   30   13 o   58.062   9.9734   26.553   7.4371  ?    27.503   9.1405   24.692   12.793   60.738   11.644   55.387   16.196 5.351006 19.94682     ? 
1 1 1   12   30   14 o  133.323   7.9650  127.150   12.774  ?   124.351   15.032  134.421   24.230  133.036   8.4243  133.611   13.520 -0.5758362 15.93006     ? 
1 1 1   12   30   15 o   80.104   8.9465   46.759   8.7639  ?    43.823   10.568   53.223   15.682   78.042   10.096   82.166   14.773 -4.124817 17.89294     ? 
1 1 1   12   30   16 o   93.933   6.1542   60.734   6.8779  ?    58.738   8.0068   66.354   13.434   92.176   6.4761   95.690   10.467 -3.513939 12.30833     ? 
1 1 1   12   30   17 o   42.936   7.5230   15.115   4.6865  ?    19.959   5.8155   6.1408   7.9149   53.256   8.1413   32.617   12.653 20.63876 15.04591     ? 
1 1 1   12   30   18 o  154.196   5.2397  161.686   10.662  ?   142.732   13.664  191.191   17.049  143.186   7.1149  165.207   7.6939 -22.02118 10.47939     ? 
1 1 1   12   30   19 o   73.001   8.7903   39.485   7.8714  ?    37.619   9.5524   43.433   13.894   72.201   9.8637   73.800   14.553 -1.598389 17.58063     ? 
1 1 1   12   30   20 o   79.007   6.2282   44.873   6.4821  ?    43.773   10.064   45.653   8.4739   77.664   9.6612   80.350   7.8628 -2.685982 12.45639     ? 
1 1 1   12   30   21 o  104.901   6.1052   79.613   8.5624  ?    76.943   12.466   81.997   11.781  102.879   9.0341  106.924   8.2145 -4.044464 12.21031     ? 
1 1 1   12   30   22 f   80.847   6.6873   47.695   7.0106  ?    49.434   11.516   46.671   8.8369   81.114   10.584   80.579   8.1762 0.5351410 13.37464     ? 
1 1 1   12   30   23 o   54.849   8.2687   24.311   5.8348  ?    26.656   7.4119   20.490   9.4618   60.319   9.1611   49.379   13.768 10.93980 16.53748     ? 
1 1 1   12   30   24 o   59.697   8.4098   28.111   6.5958  ?    22.571   8.8989   34.865   9.8257   52.068   12.826   67.326   10.881 -15.25815 16.81956     ? 
1 1 1   12   30   25 o   31.468   7.7182   7.4685   3.9820  ?    8.1002   5.7049   6.8684   5.5607   32.428   10.999   30.508   10.830 1.920427 15.43630     ? 
1 1 1   12   30   26 o   50.487   7.3204   20.152   4.8899  ?    13.159   6.8616   27.369   6.9705   39.966   11.908   61.009   8.5181 -21.04367 14.64083     ? 
1 1 1   12   30   27 o   52.410   7.6968   23.578   5.4643  ?    34.001   7.5109   11.857   7.9645   67.678   8.2742   37.143   12.981 30.53432 15.39353     ? 
1 1 1   12   30   28 o   24.876   7.2947   1.3084   4.5409  ?   -6.3258   6.9286   7.0566   6.0122   19.626   9.3756   30.126   11.178 -10.49990 14.58930     ? 
1 1 1   12   31    0 o   52.398   11.274   21.303   6.9537  ?    0.0000   0.0000   21.303   6.9537   52.398   11.274   52.398   11.274 0.000000 0.000000     ? 
1 1 1   12   31    1 o   72.155   5.7793   36.376   5.5785  ?    38.310   7.7700   34.319   8.0141   74.261   7.8007   70.050   8.5294 4.211395 11.55866     ? 
1 1 1   12   31    2 o   92.667   11.090   66.467   9.6404  ?    66.137   23.897   66.531   10.536   87.584   20.674   97.750   8.0357 -10.16579 22.18089     ? 
1 1 1   12   31    3 o   53.976   10.623   24.914   6.9698  ?    11.289   19.823   26.837   7.4452   46.165   19.253   61.787   8.9837 -15.62193 21.24580     ? 
1 1 1   12   31    4 o  113.582   9.4442   90.344   11.268  ?   105.210   26.280   86.995   12.473  115.594   16.950  111.570   8.3351 4.024010 18.88845     ? 
1 1 1   12   31    5 o   85.950   12.199   59.670   11.786  ?    58.581   24.080   60.013   13.516   80.701   21.753   91.199   11.049 -10.49783 24.39812     ? 
1 1 1   12   31    6 o   29.046   9.2232  -0.1417   6.0215  ?    1.0372   6.5997  -5.9981   14.710   25.783   10.951   32.308   14.844 -6.524254 18.44648     ? 
1 1 1   12   31    7 o  134.239   6.7001  126.586   11.929  ?   118.405   15.559  138.252   18.579  129.442   8.9616  139.037   9.9627 -9.594910 13.40023     ? 
1 1 1   12   31    8 o   75.858   7.9739   41.696   8.0836  ?    38.133   10.896   46.057   12.055   72.303   11.236   79.413   11.318 -7.110214 15.94789     ? 
1 1 1   12   31    9 o  124.540   7.9819  110.614   12.078  ?   106.668   14.261  120.621   22.710  122.862   8.6541  126.219   13.415 -3.357140 15.96386     ? 
1 1 1   12   31   10 o  106.961   9.0730   90.319   11.273  ?    96.811   13.414   74.713   20.798  117.063   8.5431   96.859   16.009 20.20428 18.14596     ? 
1 1 1   12   31   11 o   47.029   10.437   16.889   8.1537  ?    26.874   11.319   6.1171   11.756   57.883   14.585   36.175   14.935 21.70850 20.87491     ? 
1 1 1   12   31   12 o   85.642   10.043   59.523   9.9772  ?    63.785   12.025   50.105   17.875   94.406   9.4962   76.879   17.701 17.52651 20.08696     ? 
1 1 1   12   31   13 o  134.973   7.9381  138.777   13.667  ?   162.848   18.056  106.482   20.914  151.401   8.8912  118.545   13.153 32.85581 15.87626     ? 
1 1 1   12   31   14 o   81.247   6.9394   45.509   7.3868  ?    35.098   9.4658   61.722   11.813   69.680   10.128   92.813   9.4891 -23.13317 13.87870     ? 
1 1 1   12   31   15 o   64.432   8.7047   32.411   7.1633  ?    35.866   9.3573   27.520   11.134   70.420   9.9067   58.445   14.316 11.97469 17.40935     ? 
1 1 1   12   31   16 o   83.707   6.7166   50.025   7.0610  ?    48.677   8.5693   52.875   12.462   83.043   7.6934   84.370   11.012 -1.327499 13.43315     ? 
1 1 1   12   31   17 o   60.056   7.1210   25.136   5.4099  ?    17.558   6.7961   38.244   8.9380   47.623   10.878   72.490   9.1926 -24.86706 14.24198     ? 
1 1 1   12   31   18 o   47.812   9.3786   13.925   5.7172  ?    8.4179   6.5073   32.560   11.970   33.641   11.735   61.982   14.633 -28.34092 18.75724     ? 
1 1 1   12   31   19 o   26.420   6.6178   4.2002   3.5137  ?    7.9421   4.1687  -4.9799   6.5296   32.455   9.1706   20.385   9.5437 12.07027 13.23561     ? 
1 1 1   12   31   20 o   58.359   6.4460   24.981   5.0438  ?    25.602   7.2549   24.401   7.0171   59.034   9.1624   57.683   9.0695 1.350330 12.89203     ? 
1 1 1   12   31   21 o  109.382   5.3742   86.398   7.8516  ?    79.189   11.226   93.300   10.985  104.487   8.0104  114.277   7.1668 -9.790817 10.74843     ? 
1 1 1   12   31   22 o   33.838   8.3024   7.4722   4.3975  ?    13.869   7.9627   4.6649   5.2749   40.552   12.961   27.124   10.380 13.42854 16.60485     ? 
1 1 1   12   31   23 o   46.943   8.5655   17.439   5.2886  ?    14.754   6.6236   22.161   8.7841   42.587   11.379   51.299   12.806 -8.711575 17.13108     ? 
1 1 1   12   31   24 o   51.749   8.5149   22.401   5.6961  ?    22.153   7.2835   22.792   9.1398   52.505   10.705   50.993   13.244 1.512062 17.02981     ? 
1 1 1   12   31   25 o   27.863   7.3427   2.7694   4.0623  ?    11.845   6.6609  -2.6049   5.1259   36.989   11.857   18.737   8.6639 18.25194 14.68535     ? 
1 1 1   12   32    0 o   60.403   11.006   33.650   6.9316  ?    37.020   8.1665   24.965   13.110   71.774   8.8431   49.032   20.157 -0.000000 0.000000     ? 
1 1 1   12   32    1 f   36.051   5.6568   9.7642   2.7778  ?    13.353   3.7681   5.4927   4.1111   43.955   6.3913   28.146   9.3355 15.80913 11.31367     ? 
1 1 1   12   32    2 o   53.429   5.9505   20.134   4.2495  ?    19.873   5.7614   20.445   6.2933   53.154   8.0810   53.704   8.7368 -0.5496788 11.90101     ? 
1 1 1   12   32    3 o   68.252   8.8248   22.014   6.4372  ?    66.457   16.497   14.032   6.9914   93.688   13.128   42.816   11.797 50.87146 17.64952     ? 
1 1 1   12   32    4 o   68.072   9.7702   28.174   7.9296  ?    57.799   16.616   19.437   9.0233   86.414   14.336   49.730   13.278 36.68401 19.54040     ? 
1 1 1   12   32    5 o   69.474   10.607   41.503   7.9554  ?    32.642   17.942   43.671   8.8756   60.318   19.474   78.630   8.4155 -18.31184 21.21442     ? 
1 1 1   12   32    6 o  113.604   8.6251   91.704   11.351  ?   105.830   23.190   87.254   13.017  116.301   14.866  110.906   8.7503 5.395409 17.25018     ? 
1 1 1   12   32    7 o   92.531   8.0594   67.399   8.9373  ?    45.855   13.792   82.996   11.734   76.470   13.961  108.592   8.0564 -32.12222 16.11873     ? 
1 1 1   12   32    8 o   76.952   7.8544   43.107   7.9882  ?    46.100   12.548   41.068   10.358   78.683   11.890   75.222   10.266 3.461220 15.70883     ? 
1 1 1   12   32    9 o   59.226   9.7403   27.193   7.2538  ?    30.558   12.637   25.539   8.8587   60.750   15.467   57.703   11.843 3.047440 19.48059     ? 
1 1 1   12   32   10 o   36.572   9.8275   6.8196   6.5911  ?    16.066   11.293   2.0422   8.1172   44.618   15.464   28.527   12.131 16.09136 19.65497     ? 
1 1 1   12   32   11 o   20.359   6.6650  -4.9336   4.5018  ?  -10.9564   7.0558  -0.7985   5.8464   18.372   8.9422   22.347   9.8858 -3.975075 13.33007     ? 
1 1 1   12   32   12 o   59.581   8.8812   28.284   7.0858  ?    18.091   9.7913   39.493   10.267   46.449   14.307   72.713   10.527 -26.26381 17.76241     ? 
1 1 1   12   32   13 o   28.271   8.3961   2.8714   5.4311  ?   -0.6796   8.9235   4.9607   6.8449   27.049   12.075   29.493   11.669 -2.444752 16.79210     ? 
1 1 1   12   32   14 o   48.877   9.7503   20.078   6.8302  ?    15.312   9.7471   24.677   9.5740   42.872   14.378   54.881   13.173 -12.00873 19.50050     ? 
1 1 1   12   32   15 o   35.384   9.2726   8.9313   6.0783  ?    4.6426   8.9732   12.568   8.2629   31.255   12.987   39.513   13.238 -8.257185 18.54527     ? 
1 1 1   12   32   16 o   60.591   7.2654   25.954   5.2444  ?    23.316   6.1486   32.997   10.046   56.868   8.0610   64.314   12.090 -7.445713 14.53089     ? 
1 1 1   12   32   17 o  111.212   5.4915   86.613   7.9202  ?    79.303   9.8501   99.984   13.322  105.553   6.9574  116.870   8.4984 -11.31694 10.98303     ? 
1 1 1   12   32   18 o   99.907   7.4618   76.678   9.0377  ?    76.851   10.799   76.272   16.510  102.981   7.8184   96.833   12.712 6.148010 14.92360     ? 
1 1 1   12   32   19 o   57.665   7.6259   25.941   5.3191  ?    25.926   6.4188   25.975   9.5028   59.722   8.0131   55.608   12.977 4.113102 15.25188     ? 
1 1 1   12   32   20 f   50.318   8.0479   18.941   5.0287  ?    15.667   6.0517   26.244   9.0390   44.429   10.348   56.207   12.329 -11.77806 16.09574     ? 
1 1 1   12   32   21 o   80.323   5.9375   48.415   6.3464  ?    42.937   9.0921   53.619   8.8627   75.252   9.0079   85.395   7.7376 -10.14352 11.87494     ? 
1 1 1   12   32   22 o   24.427   7.2392   2.5353   4.0854  ?   -1.7082   7.1452   4.5963   4.9796   22.739   10.410   26.114   10.062 -3.374941 14.47834     ? 
1 1 1   12   33    0 o   61.149   11.418   44.591   8.3956  ?    53.210   9.5672   15.725   17.509   86.335   8.4474   35.962   21.217 -0.000000 0.000000     ? 
1 1 1   12   33    1 o   74.955   5.9963   40.549   6.0271  ?    41.060   8.4762   40.028   8.5719   75.501   8.3700   74.410   8.5885 1.090378 11.99252     ? 
1 1 1   12   33    2 o   54.757   6.8741   22.727   4.8522  ?    26.721   6.7216   18.382   7.0116   60.973   8.2188   48.541   11.021 12.43271 13.74812     ? 
1 1 1   12   33    3 o   43.576   10.060   16.212   6.8175  ?    12.324   11.833   18.143   8.3411   40.027   15.487   47.126   12.844 -7.098999 20.11998     ? 
1 1 1   12   33    4 o   35.596   8.2494   9.9608   5.5044  ?   -4.7399   10.549   15.461   6.4524   26.727   12.383   44.465   10.902 -17.73829 16.49873     ? 
1 1 1   12   33    5 o   44.042   9.6493   16.902   6.5549  ?    10.085   11.614   20.088   7.9405   37.923   15.139   50.160   11.969 -12.23701 19.29853     ? 
1 1 1   12   33    6 o  128.771   7.6326  125.088   13.051  ?   124.969   19.811  125.178   17.348  127.651   11.571  129.890   9.9572 -2.239418 15.26522     ? 
1 1 1   12   33    7 o   31.477   8.5755   5.8061   5.3615  ?    1.5050   7.7467   9.7603   7.4278   27.163   11.707   35.790   12.534 -8.627232 17.15105     ? 
1 1 1   12   33    8 o   34.573   8.9904   6.9187   5.8791  ?    14.969   8.9205   0.7370   7.8169   42.546   13.731   26.600   11.609 15.94631 17.98077     ? 
1 1 1   12   33    9 o   60.459   9.0934   29.775   7.1480  ?    32.145   9.9698   27.267   10.254   63.601   12.129   57.317   13.551 6.284901 18.18686     ? 
1 1 1   12   33   10 f   31.390   8.5868   6.2226   5.3196  ?    2.4988   8.1685   8.9650   7.0099   28.380   12.122   34.400   12.165 -6.020678 17.17356     ? 
1 1 1   12   33   11 o   92.892   7.5203   65.946   9.3518  ?    66.652   12.902   65.165   13.574   93.816   10.253   91.968   11.004 1.847473 15.04062     ? 
1 1 1   12   33   12 o   90.619   7.1811   62.628   8.4567  ?    63.629   10.826   61.061   13.544   92.987   8.6801   88.252   11.442 4.735657 14.36216     ? 
1 1 1   12   33   13 o   86.156   7.3299   57.413   8.1554  ?    59.750   10.439   53.753   13.064   90.061   8.6420   82.250   11.842 7.811325 14.65971     ? 
1 1 1   12   33   14 o  145.328   6.6915  156.922   12.966  ?   146.740   17.242  170.175   19.671  140.436   9.1535  150.219   9.7630 -9.782990 13.38292     ? 
1 1 1   12   33   15 o   93.417   7.6533   67.526   9.5659  ?    65.912   13.030   69.413   14.089   92.588   10.492   94.246   11.145 -1.657494 15.30664     ? 
1 1 1   12   33   16 o   65.928   7.7782   35.026   5.6559  ?    35.788   6.5568   32.811   11.180   70.663   6.9179   61.193   13.933 9.470047 15.55632     ? 
1 1 1   12   33   17 o   69.619   9.8669   36.324   6.7972  ?    32.897   7.3863   55.276   17.369   66.422   8.2908   72.816   17.908 -6.394859 19.73384     ? 
1 1 1   12   33   18 o   26.352   8.2110   1.4447   4.3212  ?    0.3852   4.7410   6.6452   10.504   20.661   9.0286   32.043   13.717 -11.38187 16.42197     ? 
1 1 1   12   34    0 o   18.281   8.4920   0.9512   3.9826  ?    0.4668   9.9960   1.0426   4.3421   21.106   13.890   15.456   9.7741 0.000000 0.000000     ? 
1 1 1   12   34    1 o   39.020   6.7733   11.807   3.5622  ?    9.2004   4.9498   14.606   5.1304   34.284   10.088   43.756   9.0407 -9.471306 13.54659     ? 
1 1 1   12   34    2 o  105.197   5.1395   79.366   7.2510  ?    77.669   10.201   81.099   10.309  104.020   7.3114  106.374   7.2252 -2.354431 10.27910     ? 
1 1 1   12   34    3 o   29.712   7.8804   5.9362   4.0294  ?    5.5688   4.8631   6.7408   7.1967   28.100   10.112   31.325   12.089 -3.225378 15.76073     ? 
1 1 1   12   34    4 o  145.852   6.5980  155.855   11.737  ?   166.779   21.768  151.377   13.936  146.277   11.095  145.427   7.1444 0.8500824 13.19594     ? 
1 1 1   12   34    5 o   46.603   8.4010   20.770   6.6600  ?    0.1744   12.314   29.285   7.9180   30.683   13.898   62.522   9.4419 -31.83924 16.80208     ? 
1 1 1   12   34    6 o  107.201   7.6468   91.601   9.4605  ?    80.991   17.884   95.723   11.148   98.769   13.499  115.634   7.1877 -16.86521 15.29357     ? 
1 1 1   12   34    7 o   74.043   8.1942   38.384   7.2828  ?    55.518   14.714   32.824   8.3815   81.878   13.398   66.208   9.4381 15.66927 16.38842     ? 
1 1 1   12   34    8 o   56.630   9.0732   26.707   6.7930  ?    33.859   9.9792   20.532   9.2732   64.648   11.949   48.612   13.657 16.03569 18.14630     ? 
1 1 1   12   34    9 o   76.016   9.1212   43.231   8.6768  ?    66.516   15.405   32.411   10.501   90.029   12.757   62.004   13.040 28.02412 18.24247     ? 
1 1 1   12   34   10 o  147.712   6.3368  164.145   12.472  ?   151.685   18.130  175.341   17.185  141.286   9.5669  154.138   8.3124 -12.85184 12.67361     ? 
1 1 1   12   34   11 f   85.617   7.6828   59.294   8.5637  ?    48.882   12.690   68.001   11.604   76.614   12.349   94.620   9.1436 -18.00590 15.36556     ? 
1 1 1   12   34   12 o   31.236   8.7656   6.2963   5.5868  ?    2.4102   7.4139   11.403   8.4987   26.375   11.410   36.098   13.310 -9.722954 17.53130     ? 
1 1 1   12   34   13 o   25.650   7.9488   1.3824   5.3586  ?    4.2038   7.1547  -2.2223   8.0870   27.612   11.545   23.689   10.929 3.922796 15.89756     ? 
1 1 1   12   35    0 o   30.241   11.111   7.2248   5.1744  ?    3.6846   5.8359   20.240   11.190   19.906   12.001   40.577   18.704 -0.000000 0.000000     ? 
1 1 1   12   35    1 o   22.986   6.6708   2.4133   3.3028  ?    1.3903   4.5278   3.5766   4.8284   21.399   9.0789   24.572   9.7761 -3.173624 13.34158     ? 
1 1 1   12   35    2 o   35.418   7.8101   10.936   4.1529  ?    12.238   5.0148   8.0923   7.4090   38.921   9.6530   31.914   12.281 7.006968 15.62022     ? 
1 1 1   12   35    3 o   58.909   7.7585   29.302   5.6413  ?    31.458   7.0657   25.510   9.3690   64.749   8.1357   53.068   13.213 11.68129 15.51705     ? 
1 1 1   12   35    4 o   57.233   7.1248   24.967   5.2240  ?    21.199   6.5133   31.763   8.7468   51.455   9.7951   63.011   10.349 -11.55640 14.24955     ? 
1 1 1   13    0    1 o  172.312   6.3848  200.883   14.664  270.000  202.045   20.775  199.729   20.701  172.814   9.0187  171.809   9.0402 0.000000 0.000000  0.02 
1 1 1   13    0    2 o  830.344   13.164  4631.38  137.996  180.000  4679.30  239.723  4607.63  168.762  832.974   21.489  827.714   15.212 0.000000 0.000000  1.00 
1 1 1   13    0    3 o  231.435   7.5406  360.783   20.199   90.000  363.879   40.280  359.743   23.347  231.684   13.057  231.185   7.5475 0.000000 0.000000  0.97 
1 1 1   13    0    4 o  172.723   7.1202  193.096   14.436  180.000  183.560   16.662  221.808   28.912  164.885   7.5701  180.562   12.062 -0.000000 0.000000  0.46 
1 1 1   13    0    5 o  712.208   11.281  3433.86   93.315   90.000  3454.51  108.010  3373.09  185.297  717.086   11.236  707.330   19.565 -0.000000 0.000000  1.00 
1 1 1   13    0    6 o  374.753   8.8966  954.669   41.982   0.0000  920.757   72.187  972.001   51.607  369.360   14.623  380.146   10.138 0.000000 0.000000  1.00 
1 1 1   13    0    7 o  690.046   11.128  3246.11   89.194   90.000  3120.70  176.092  3289.38  103.445  680.342   19.332  699.751   11.028 0.000000 0.000000  1.00 
1 1 1   13    0    8 o  202.899   7.4557  273.792   17.534  180.000  269.023   20.225  288.219   35.177  199.812   7.5711  205.986   12.846 -0.000000 0.000000  0.98 
1 1 1   13    0    9 o  523.515   8.2192  1842.62   57.650  270.000  1833.72   81.394  1851.58   81.665  522.244   11.633  524.786   11.615 0.000000 0.000000  1.00 
1 1 1   13    0   10 f  348.848   7.1009  818.794   33.163  360.000  816.713   46.943  820.868   46.857  348.402   10.064  349.294   10.020 -0.000000 0.000000  0.98 
1 1 1   13    0   11 o  461.173   9.6588  1444.73   56.088  270.000  1394.24   96.596  1470.42   68.891  454.699   15.882  467.647   10.997 0.000000 0.000000  1.00 
1 1 1   13    0   12 o  352.131   8.9706  854.406   39.530   0.0000  781.352   67.692  892.211   48.695  340.069   14.906  364.194   9.9854 0.000000 0.000000  1.00 
1 1 1   13    0   13 o  323.615   8.6123  706.242   35.090   90.000  705.964   60.831  706.380   42.957  323.270   14.090  323.960   9.9070 0.000000 0.000000  1.00 
1 1 1   13    0   14 o  249.803   9.5949  422.374   31.875   0.0000  389.604   44.318  457.491   45.878  239.626   13.896  259.980   13.235 -0.000000 0.000000  0.75 
1 1 1   13    0   15 o   68.472   19.698   38.401   15.689   90.000   0.0000   0.0000   38.401   15.689   68.472   19.698   68.472   19.698 0.000000 0.000000  0.67 
1 1 1   13    0   16 o  491.418   11.425  1628.77   75.122  180.000  1608.10  105.775  1649.81  106.707  488.256   16.192  494.580   16.124 0.000000 0.000000  1.00 
1 1 1   13    0   17 o  185.710   8.1139  231.926   18.993   90.000  241.418   32.762  227.121   23.309  188.215   13.124  183.204   9.5449 0.000000 0.000000  0.77 
1 1 1   13    0   18 o  199.740   8.3410  274.668   20.820  180.000  258.890   35.613  282.861   25.662  194.844   13.785  204.636   9.3944 0.000000 0.000000  1.00 
1 1 1   13    0   19 o  114.650   10.795   93.318   15.450   90.000  109.105   22.094   78.209   21.614  125.280   13.550  104.021   16.808 0.000000 0.000000  0.10 
1 1 1   13    0   20 o  186.370   8.4184  239.611   19.621  180.000  246.938   24.250  225.721   33.390  191.072   9.5160  181.669   13.890 0.000000 0.000000  0.49 
1 1 1   13    0   21 o  292.968   6.9836  578.308   27.365  270.000  561.549   38.555  595.321   38.847  288.661   9.9849  297.275   9.7666 -0.000000 0.000000  1.00 
1 1 1   13    0   22 o  151.404   8.6018  157.997   16.325  360.000  160.324   20.270  153.701   27.542  153.559   9.9366  149.250   14.044 0.000000 0.000000  1.00 
1 1 1   13    0   23 o   45.423   12.323   18.943   7.1402   90.000   17.414   10.291   20.363   9.9153   42.852   17.893   47.994   16.949 0.000000 0.000000  0.12 
1 1 1   13    0   24 o   85.936   8.9896   53.102   9.3795   0.0000   42.403   13.057   64.510   13.482   75.657   14.377   96.215   10.796 -0.000000 0.000000  1.00 
1 1 1   13    0   25 o   70.727   11.076   43.114   9.1552  270.000   16.009   12.872   70.861   13.024   40.146   19.868  101.309   9.7946 0.000000 0.000000  0.95 
1 1 1   13    0   26 o   33.840   11.759   11.331   6.3826   0.0000   10.226   8.9959   12.450   9.0571   32.183   16.467   35.496   16.790 0.000000 0.000000  0.14 
1 1 1   13    0   27 o  152.966   7.0456  159.152   14.309   90.000  153.651   19.942  164.990   20.544  150.201   10.000  155.731   9.9276 -0.000000 0.000000  1.00 
1 1 1   13    0   28 o  257.845   6.9337  449.004   23.901  ?   445.466   33.655  452.604   33.948  256.816   9.8025  258.873   9.8089 -0.000000 0.000000     ? 
1 1 1   13    0   29 o   36.510   13.682   9.2174   8.1724  ?    4.9973   9.4193   22.067   16.436   26.042   15.469   46.979   22.573 -0.000000 0.000000     ? 
1 1 1   13    0   30 o   78.660   11.626   44.058   10.049  ?    54.178   18.599   39.885   11.943   83.787   18.978   73.534   13.435 0.000000 0.000000     ? 
1 1 1   13    0   31 o  373.897   9.2747  956.752   43.527  ?   921.935   75.190  974.301   53.380  367.978   15.294  379.817   10.496 -0.000000 0.000000     ? 
1 1 1   13    0   32 o  184.748   8.6469  232.394   19.921  ?   230.216   24.303  236.854   34.780  184.048   9.9102  185.448   14.173 0.000000 0.000000     ? 
1 1 1   13    0   33 f   36.582   11.179   12.587   6.7735  ?    3.9509   10.027   19.836   9.1863   25.495   15.545   47.668   16.071 0.000000 0.000000     ? 
1 1 1   13    0   34 f   78.861   11.866   49.035   10.328  ?    52.535   12.925   42.853   17.177   85.810   11.879   71.913   20.546 -0.000000 0.000000     ? 
1 1 1   13    0   35 o   80.466   9.4411   48.007   9.0841  ?    53.801   12.411   41.319   13.333   87.171   11.106   73.762   15.271 -0.000000 0.000000     ? 
1 1 1   13    0   36 o  218.715   8.4640  328.658   23.479  ?   322.985   39.521  331.753   29.187  216.545   13.734  220.884   9.8968 -0.000000 0.000000     ? 
1 1 1   13    0   37 o  267.130   7.0660  484.959   25.230  ?   469.258   35.356  501.250   36.013  262.680   10.068  271.579   9.9165 -0.000000 0.000000     ? 
1 1 1   13    0   38 o   87.150   8.9995   54.888   9.8502  ?    55.017   13.635   54.746   14.245   87.452   12.330   86.847   13.113 -0.000000 0.000000     ? 
1 1 1   13    0   39 o   42.519   12.376   13.825   7.7742  ?    5.4778   9.5382   30.345   13.418   26.307   15.594   58.732   19.221 -0.000000 0.000000     ? 
1 1 1   13    0   40 f  280.294   7.2085  536.875   26.972  ?   572.466   38.142  501.277   38.145  289.800   9.8382  270.788   10.539 -0.000000 0.000000     ? 
1 1 1   13    0   41 o   82.490   9.3884   49.928   9.5561  ?    52.564   14.148   47.716   12.959   84.477   13.526   80.503   13.023 0.000000 0.000000     ? 
1 1 1   13    0   42 o   16.286   7.8282  -7.4019   5.8793  ?    0.9621   7.0654 -26.2322   10.601   19.464   12.375   13.107   9.5911 -0.000000 0.000000     ? 
1 1 1   13    0   43 o   28.122   11.501   6.4132   7.8375  ?   -9.1279   16.042   11.286   8.9826   23.307   15.983   32.937   16.543 0.000000 0.000000     ? 
1 1 1   13    0   44 o   70.315   11.244   39.348   9.1794  ?    31.496   12.641   48.106   13.351   60.473   17.917   80.158   13.591 -0.000000 0.000000     ? 
1 1 1   13    0   45 o   22.200   10.409  -1.1536   7.7856  ?    1.3018   9.1556  -7.5660   14.796   21.842   13.965   22.559   15.438 0.000000 0.000000     ? 
1 1 1   13    0   46 o  103.428   8.4169   77.486   11.244  ?    73.893   16.058   80.943   15.749  100.683   12.395  106.173   11.390 0.000000 0.000000     ? 
1 1 1   13    0   47 o   21.760   10.167  -3.6189   7.2582  ?   -8.5093   9.0091   5.4262   12.252   16.000   11.204   27.519   16.969 -0.000000 0.000000     ? 
1 1 1   13    0   48 o   30.201   11.161   4.3157   7.1680  ?   -5.8499   9.2546   19.558   11.332   17.386   11.978   43.016   18.836 -0.000000 0.000000     ? 
1 1 1   13    0   49 o   40.129   19.726  -8.0436   37.595  ?  -12.7516   54.453  -3.7555   51.969   39.639   27.710   40.619   28.083 0.000000 0.000000     ? 
1 1 1   13    0   50 o   29.760   11.209   8.2533   7.2486  ?   -1.5146   10.754   16.385   9.8124   20.926   13.975   38.593   17.529 0.000000 0.000000     ? 
1 1 1   13    0   51 o   25.971   10.847   5.0751   7.2039  ?    11.957   9.8569  -2.8153   10.555   32.023   17.010   19.919   13.465 -0.000000 0.000000     ? 
1 1 1   13    0   52 o   19.169   9.0874  -7.8528   6.6377  ?    6.6656   10.274 -18.2531   8.6961   26.039   15.811   12.298   8.9638 0.000000 0.000000     ? 
1 1 1   13    0   53 o   15.029   7.5313  -9.7922   6.3543  ?   -5.0607   8.8210 -14.8959   9.1615   16.565   11.480   13.493   9.7512 -0.000000 0.000000     ? 
1 1 1   13    1    0 o  378.262   7.2118  962.392   36.529   90.000  971.545   51.875  953.389   51.447  380.050   10.193  376.473   10.205 -0.000000 0.000000  0.89 
1 1 1   13    1    1 o  525.167   5.7854  1851.58   40.753   85.200  1851.77   57.634  1851.41   57.632  525.193   8.1816  525.141   8.1820 0.5126953E-01 11.57082  0.98 
1 1 1   13    1    2 o  408.546   5.2147  1120.33   28.575  100.800  1120.45   40.405  1120.21   40.419  408.568   7.3730  408.524   7.3764 0.4470825E-01 10.42937  0.97 
1 1 1   13    1    3 o  608.770   7.6940  2504.53   59.231  231.100  2534.27   72.771  2446.17  101.954  614.347   8.8312  603.193   12.602 11.15393 15.38796  0.98 
1 1 1   13    1    4 o   76.190   6.7173   34.042   5.8192  107.500   30.309   6.5154   48.760   12.938   67.199   7.2286   85.182   11.324 -17.98293 13.43460  0.80 
1 1 1   13    1    5 o   75.126   6.0047   38.463   5.6763  152.100   39.606   6.9737   36.219   9.7713   76.820   6.7681   73.432   9.9206 3.387726 12.00940  0.38 
1 1 1   13    1    6 o  155.036   5.7762  160.880   11.773  341.200  158.957   15.167  163.796   18.675  153.889   7.3478  156.183   8.9145 -2.293701 11.55244  0.48 
1 1 1   13    1    7 o  170.233   5.6311  197.632   12.057   44.800  203.835   14.814  185.459   20.752  174.284   6.3372  166.182   9.3100 8.101532 11.26215  0.85 
1 1 1   13    1    8 o  675.017   7.1754  3061.33   64.306  311.200  3055.64   98.136  3065.62   85.130  674.390   10.849  675.644   9.3938 -1.253784 14.35083  0.98 
1 1 1   13    1    9 o  100.823   4.8227   68.249   6.5129   81.700   63.741   9.1626   72.854   9.2596   97.454   7.0096  104.192   6.6257 -6.737442 9.645433  0.70 
1 1 1   13    1   10 o  637.842   8.3155  2736.18   69.687  160.300  2744.37   89.994  2723.92  110.132  639.169   10.497  636.515   12.900 2.653992 16.63104  0.98 
1 1 1   13    1   11 o  471.514   6.7537  1478.27   40.300   27.900  1449.42   49.168  1537.35   70.350  464.673   7.8888  478.355   10.964 -13.68192 13.50747  0.97 
1 1 1   13    1   12 o  347.513   6.1079  802.415   26.861   7.2000  785.993   32.763  836.087   46.914  342.209   7.1378  352.817   9.9136 -10.60809 12.21588  0.93 
1 1 1   13    1   13 o  486.819   6.5053  1591.58   42.477  262.500  1597.36   60.189  1585.84   59.957  487.700   9.2010  485.938   9.1988 1.761475 13.01065  0.98 
1 1 1   13    1   14 o  186.378   5.6272  226.711   13.338  145.900  253.413   23.407  213.873   16.230  194.249   8.9838  178.507   6.7787 15.74226 11.25430  0.89 
1 1 1   13    1   15 o  393.184   6.0307  1037.88   31.795  321.300  1074.67   45.361  1002.35   44.579  400.036   8.4539  386.333   8.6028 13.70322 12.06141  0.94 
1 1 1   13    1   16 o  380.797   6.4642  993.979   30.990  196.800  1035.36   38.223  914.594   52.940  392.714   7.2565  368.879   10.700 23.83499 12.92844  0.94 
1 1 1   13    1   17 o  288.403   5.2813  558.302   20.227  170.500  557.511   26.774  559.354   30.871  288.187   6.9266  288.619   7.9744 -0.4316406 10.56263  0.89 
1 1 1   13    1   18 o  312.902   6.0144  656.946   23.886   92.800  659.564   41.100  655.611   29.351  313.298   9.7806  312.506   7.0024 0.7919617 12.02884  0.94 
1 1 1   13    1   19 o  298.767   6.0308  603.869   22.809  110.200  586.537   39.123  612.793   28.073  295.414   9.8736  302.119   6.9276 -6.705048 12.06155  0.90 
1 1 1   13    1   20 o  485.258   5.6780  1581.68   36.953  355.700  1550.30   52.028  1613.62   52.495  480.397   8.0744  490.118   7.9853 -9.721680 11.35609  0.98 
1 1 1   13    1   21 o  677.018   7.7543  3083.31   70.408  178.400  3022.01   99.110  3145.77  100.041  670.213   11.025  683.822   10.907 -13.60846 15.50861  0.98 
1 1 1   13    1   22 o  352.094   6.5713  831.404   30.487  358.700  823.123   39.485  843.629   47.976  350.002   8.4108  354.185   10.099 -4.183685 13.14260  0.95 
1 1 1   13    1   23 o  143.508   6.0312  138.503   10.952   31.000  138.274   18.934  138.618   13.425  143.362   9.8466  143.654   6.9675 -0.2920227 12.06236  0.78 
1 1 1   13    1   24 o  182.716   5.2241  225.597   12.613  315.000  216.362   19.372  232.394   16.619  179.420   8.0496  186.012   6.6609 -6.592331 10.44812  0.93 
1 1 1   13    1   25 o  310.712   5.6129  645.848   23.162  142.600  627.553   30.491  670.808   35.616  305.580   7.4392  315.844   8.4071 -10.26437 11.22585  0.91 
1 1 1   13    1   26 o  239.398   5.2050  385.241   16.556  244.200  385.012   21.954  385.542   25.208  239.355   6.8383  239.442   7.8490 -0.8685303E-01 10.41001  0.85 
1 1 1   13    1   27 o  248.204   4.8569  414.077   16.169  ?   413.881   22.879  414.273   22.855  248.145   6.8741  248.263   6.8633 -0.1185760 9.713838     ? 
1 1 1   13    1   28 o  256.077   4.8827  440.991   16.770  ?   445.539   23.750  436.469   23.684  257.396   6.8792  254.757   6.9311 2.638870 9.765451     ? 
1 1 1   13    1   29 o  317.376   5.4315  677.381   22.884  ?   672.987   30.228  683.282   35.025  316.256   7.1261  318.496   8.1989 -2.240021 10.86292     ? 
1 1 1   13    1   30 o  172.726   5.2598  200.802   12.050  ?   201.406   18.483  200.355   15.890  172.901   7.9701  172.550   6.8658 0.3502960 10.51955     ? 
1 1 1   13    1   31 o  116.052   5.7146   91.573   8.7048  ?    87.064   13.619   94.688   11.319  113.543   8.9425  118.561   7.1176 -5.017342 11.42925     ? 
1 1 1   13    1   32 o   37.127   8.6149   9.0682   4.9505  ?    10.155   6.4033   7.4538   7.8054   38.455   11.514   35.798   12.818 2.656887 17.22979     ? 
1 1 1   13    1   33 o  235.033   5.2564  374.379   16.393  ?   384.618   21.822  361.118   24.834  238.855   6.8113  231.213   8.0079 7.641891 10.51286     ? 
1 1 1   13    1   34 o  103.617   5.7110   72.210   7.8944  ?    76.107   11.912   69.158   10.542  106.065   8.3731  101.168   7.7687 4.897041 11.42197     ? 
1 1 1   13    1   35 o  110.906   6.3985   85.103   9.0072  ?    78.128   15.105   88.951   11.220  107.084   10.517  114.729   7.2914 -7.644455 12.79701     ? 
1 1 1   13    1   36 o  131.811   5.1879  117.809   9.1127  ?   101.466   12.768  134.778   13.010  122.400   7.7771  141.221   6.8684 -18.82056 10.37584     ? 
1 1 1   13    1   37 o  128.903   5.8526  112.979   10.109  ?   118.592   14.290  107.357   14.303  132.153   8.0618  125.653   8.4864 6.499969 11.70521     ? 
1 1 1   13    1   38 o  116.247   5.2640   91.688   8.2054  ?    94.866   11.718   88.631   11.494  118.233   7.3891  114.261   7.4994 3.971809 10.52805     ? 
1 1 1   13    1   39 o  144.042   5.0740  140.960   9.8029  ?   140.493   13.892  141.424   13.835  143.797   7.2024  144.287   7.1489 -0.4894562 10.14799     ? 
1 1 1   13    1   40 o  118.372   5.9984   95.767   9.5223  ?    97.542   13.608   94.065   13.329  119.443   8.4940  117.301   8.4720 2.142426 11.99679     ? 
1 1 1   13    1   41 o   41.958   8.3020   12.434   5.0403  ?    17.299   7.2478   7.8781   7.0140   48.904   11.280   35.012   12.185 13.89215 16.60404     ? 
1 1 1   13    1   42 o   39.527   7.7430   8.4747   5.1565  ?   -1.3384   6.8458   21.344   7.8397   24.580   10.792   54.475   11.106 -29.89553 15.48608     ? 
1 1 1   13    1   43 o   71.587   7.8083   36.796   7.2053  ?    30.024   10.211   43.512   10.169   64.069   12.330   79.105   9.5840 -15.03562 15.61653     ? 
1 1 1   13    1   44 o   42.327   9.3609   13.039   5.8884  ?    12.637   8.8298   13.361   7.9020   41.961   13.670   42.693   12.792 -0.7324867 18.72184     ? 
1 1 1   13    1   45 o   57.743   8.5691   25.085   6.4301  ?    27.522   8.3844   21.604   10.020   62.399   10.018   53.087   13.906 9.312504 17.13821     ? 
1 1 1   13    1   46 o   54.337   8.2530   21.306   5.9768  ?    15.318   7.9572   29.059   9.0535   44.951   12.659   63.723   10.592 -18.77219 16.50607     ? 
1 1 1   13    1   47 o   56.557   7.8916   23.555   5.8561  ?    27.620   8.2984   19.522   8.2652   62.345   9.9237   50.768   12.273 11.57647 15.78320     ? 
1 1 1   13    1   48 o   85.931   7.1857   52.880   7.9755  ?    54.794   13.237   51.790   9.9933   86.339   11.430   85.524   8.7116 0.8154373 14.37138     ? 
1 1 1   13    1   49 o  101.165   6.4098   74.175   8.5043  ?    81.206   11.315   65.047   12.892  107.522   7.8458   94.807   10.138 12.71523 12.81954     ? 
1 1 1   13    1   50 o   24.634   7.5166  -0.2347   4.7290  ?    3.9349   6.6827  -4.4171   6.6929   28.201   11.403   21.066   9.7957 7.135580 15.03313     ? 
1 1 1   13    1   51 o   40.993   9.1963   13.909   5.7747  ?    11.179   8.5594   16.189   7.8235   37.594   13.427   44.393   12.570 -6.799770 18.39255     ? 
1 1 1   13    1   52 o   31.082   8.0046   3.6812   5.5015  ?   -8.6165   8.1016   14.204   7.4943   20.908   10.028   41.257   12.479 -20.34868 16.00915     ? 
1 1 1   13    1   53 o   28.283   8.1400   3.7917   5.1781  ?    9.2442   7.3909  -1.4651   7.2570   33.423   12.395   23.142   10.555 10.28189 16.28003     ? 
1 1 1   13    2    0 o  145.233   6.4025  143.181   12.360  270.000  143.809   17.611  142.570   17.351  145.541   9.1032  144.925   9.0055 -0.000000 0.000000  0.32 
1 1 1   13    2    1 o  202.940   4.5187  276.394   12.299  150.600  273.159   17.407  279.619   17.381  201.753   6.4326  204.126   6.3481 -2.373154 9.037469  0.61 
1 1 1   13    2    2 o  536.444   6.3125  1930.52   44.950  307.600  1944.96   68.810  1919.78   59.368  538.144   9.5330  534.743   8.2772 3.401550 12.62498  0.98 
1 1 1   13    2    3 o  606.867   7.6567  2483.55   58.770   79.200  2446.97  101.354  2502.07   72.136  603.299   12.525  610.434   8.8102 -7.134521 15.31337  0.98 
1 1 1   13    2    4 o  552.596   7.6546  2049.27   55.588   86.200  2063.63   88.038  2039.74   71.685  554.104   11.846  551.087   9.6981 3.017212 15.30913  0.97 
1 1 1   13    2    5 o  501.292   6.1239  1683.38   40.737  111.300  1713.56   62.589  1661.20   53.659  505.140   9.2376  497.444   8.0422 7.696503 12.24789  0.96 
1 1 1   13    2    6 o  364.825   5.0470  893.268   24.696  293.000  906.694   35.061  880.048   34.790  367.546   7.1120  362.103   7.1631 5.443115 10.09409  0.94 
1 1 1   13    2    7 o  245.724   4.6484  405.241   15.319  309.600  399.471   21.684  410.990   21.645  243.976   6.6263  247.472   6.5208 -3.495407 9.296708  0.92 
1 1 1   13    2    8 f  450.025   5.4307  1359.39   32.779  249.000  1375.10   46.492  1343.86   46.224  452.611   7.6582  447.438   7.7020 5.172729 10.86138  0.97 
1 1 1   13    2    9 f  770.901   7.8069  3980.39   79.845   76.900  3910.43  105.003  4076.31  122.944  762.991   10.260  778.810   11.769 -15.81958 15.61377  0.99 
1 1 1   13    2   10 o  244.870   5.0676  403.228   16.453  266.600  407.818   21.751  397.091   25.154  246.516   6.5783  243.223   7.7103 3.293015 10.13521  0.89 
1 1 1   13    2   11 o  138.175   5.3961  128.173   9.9971   9.6000  128.936   13.976  127.374   14.306  138.598   7.5178  137.752   7.7430 0.8456573 10.79218  0.78 
1 1 1   13    2   12 o  531.570   6.3544  1900.86   44.818   18.100  1921.49   59.366  1873.51   68.341  534.981   8.2732  528.158   9.6470 6.823242 12.70871  0.97 
1 1 1   13    2   13 o  763.012   9.2730  3877.50   92.815  262.900  3741.11  118.470  4094.27  149.350  746.010   11.840  780.015   14.275 -34.00482 18.54604  0.98 
1 1 1   13    2   14 o  407.550   7.4778  1116.26   40.862  297.000  1077.75   57.613  1155.23   57.963  400.465   10.726  414.634   10.422 -14.16931 14.95555  0.98 
1 1 1   13    2   15 o  452.687   6.3580  1376.38   38.603  170.000  1398.27   54.763  1354.77   54.423  456.267   8.9483  449.106   9.0347 7.160706 12.71606  0.96 
1 1 1   13    2   16 o  150.369   5.4765  152.218   11.011   48.400  164.970   15.494  139.208   15.650  156.757   7.3690  143.982   8.1036 12.77498 10.95309  0.30 
1 1 1   13    2   17 f  455.574   7.1500  1403.07   42.742  180.700  1437.01   55.376  1353.06   67.226  462.530   8.9260  448.617   11.172 13.91284 14.30006  0.95 
1 1 1   13    2   18 o   29.640   7.8710   2.7639   4.6901  244.800   8.3276   6.5635  -3.0412   6.7044   35.970   11.789   23.311   10.432 12.65887 15.74199  0.56 
1 1 1   13    2   19 o  400.658   6.0897  1078.38   32.726   65.700  1072.13   46.257  1084.65   46.306  399.493   8.6325  401.823   8.5917 -2.328979 12.17943  0.91 
1 1 1   13    2   20 o  415.862   6.1698  1162.12   34.415  272.100  1161.86   48.701  1162.37   48.639  415.815   8.7319  415.908   8.7188 -0.9249878E-01 12.33955  0.97 
1 1 1   13    2   21 o  375.464   5.2010  946.764   26.192   66.600  956.676   37.081  936.894   37.001  377.428   7.3248  373.501   7.3858 3.926910 10.40207  0.94 
1 1 1   13    2   22 o  522.292   6.3301  1834.07   43.895  131.000  1837.39   58.113  1829.67   66.980  522.925   8.2853  521.659   9.5727 1.266052 12.66025  0.98 
1 1 1   13    2   23 f  116.082   5.5022   89.308   8.4955   61.100   81.309   11.168  100.294   13.088  110.004   7.5690  122.160   7.9879 -12.15557 11.00434  0.86 
1 1 1   13    2   24 o  205.044   4.7746  282.404   13.130  261.900  278.186   18.558  286.633   18.580  203.508   6.7988  206.579   6.7056 -3.070862 9.549249  0.69 
1 1 1   13    2   25 o  190.630   10.685  245.908   27.050   52.900  246.055   35.837  245.713   41.237  190.815   14.002  190.444   16.143 0.3706055 21.36981  0.88 
1 1 1   13    2   26 o  145.742   4.9107  142.744   9.5981   25.300  142.150   13.439  143.362   13.713  145.436   6.8892  146.049   7.0000 -0.6138458 9.821485  0.66 
1 1 1   13    2   27 o   55.648   7.2773   21.564   5.2101  ?    13.289   7.1786   30.775   7.5736   43.669   11.921   67.627   8.3495 -23.95732 14.55454     ? 
1 1 1   13    2   28 o  251.957   5.2481  425.286   17.552  ?   414.840   23.086  439.599   27.022  248.358   6.9301  255.556   7.8833 -7.197861 10.49630     ? 
1 1 1   13    2   29 o  331.884   5.5230  744.489   24.299  ?   761.353   32.213  722.226   37.012  336.371   7.1398  327.398   8.4283 8.972656 11.04593     ? 
1 1 1   13    2   30 o  336.196   5.4993  758.922   24.557  ?   778.596   37.648  744.352   32.397  339.881   8.2583  332.510   7.2641 7.371246 10.99852     ? 
1 1 1   13    2   31 o  286.951   6.1160  551.393   22.112  ?   569.082   38.849  542.917   26.893  290.010   9.9873  283.892   7.0625 6.117706 12.23209     ? 
1 1 1   13    2   32 o  188.700   6.2681  241.677   15.559  ?   246.130   20.232  235.231   24.342  190.986   7.8979  186.413   9.7354 4.572800 12.53611     ? 
1 1 1   13    2   33 o   81.753   6.3164   45.647   6.8118  ?    42.710   10.436   47.827   8.9911   79.365   9.8039   84.141   7.9667 -4.776161 12.63271     ? 
1 1 1   13    2   34 o  132.987   6.2467  121.913   10.386  ?   113.677   18.029  126.004   12.706  129.317   10.394  136.658   6.9317 -7.341003 12.49332     ? 
1 1 1   13    2   35 o  254.320   5.3308  437.818   17.978  ?   434.265   27.512  440.466   23.750  253.257   8.0992  255.382   6.9334 -2.125336 10.66157     ? 
1 1 1   13    2   36 o  205.775   5.2949  288.437   14.432  ?   273.762   21.894  299.711   19.191  200.950   8.1231  210.599   6.7940 -9.649033 10.58975     ? 
1 1 1   13    2   37 o   79.232   6.5616   42.770   6.9260  ?    42.450   9.2579   43.178   10.438   78.970   8.7403   79.495   9.7891 -0.5249786 13.12318     ? 
1 1 1   13    2   38 o  234.394   5.2962  370.322   16.530  ?   394.578   25.226  352.067   21.883  240.949   7.8053  227.839   7.1608 13.11049 10.59246     ? 
1 1 1   13    2   39 o  173.531   4.9858  204.494   11.604  ?   206.961   16.498  202.079   16.326  174.569   7.0458  172.494   7.0562 2.074600 9.971606     ? 
1 1 1   13    2   40 o   71.337   6.5704   35.289   6.1930  ?    28.609   8.7962   41.856   8.7207   64.407   10.182   78.266   8.3072 -13.85881 13.14085     ? 
1 1 1   13    2   41 o  131.403   5.1787  117.741   9.1266  ?   115.923   12.912  119.557   12.902  130.371   7.3841  132.435   7.2631 -2.064072 10.35742     ? 
1 1 1   13    2   42 o   38.195   8.9443   8.7830   5.4040  ?    4.9633   6.9079   14.807   8.6753   31.139   11.888   45.251   13.367 -14.11152 17.88856     ? 
1 1 1   13    2   43 o  103.587   6.0822   74.606   8.2875  ?    71.514   12.890   76.786   10.820  101.421   9.4754  105.753   7.6282 -4.332306 12.16446     ? 
1 1 1   13    2   44 o   92.750   6.2884   58.105   7.7067  ?    69.837   12.251   50.422   9.9142  100.208   9.1146   85.293   8.6660 14.91459 12.57677     ? 
1 1 1   13    2   45 o   66.343   7.5630   30.829   6.6592  ?    27.805   8.6827   35.150   10.377   62.586   10.343   70.100   11.037 -7.514374 15.12597     ? 
1 1 1   13    2   46 o   36.993   8.4693   8.4927   5.2729  ?    2.1105   7.1325   16.184   7.8302   27.758   11.560   46.227   12.381 -18.46940 16.93865     ? 
1 1 1   13    2   47 o   62.256   7.6199   28.453   6.0439  ?    38.836   8.7918   19.150   8.3222   74.335   8.8177   50.178   12.430 24.15760 15.23973     ? 
1 1 1   13    2   48 o   25.157   7.4407  -1.2922   4.9794  ?  -13.4428   8.1594   5.9183   6.2856   19.537   9.5327   30.778   11.427 -11.24110 14.88147     ? 
1 1 1   13    2   49 o   41.594   8.5542   13.338   5.7634  ?    3.7882   8.7615   20.623   7.6521   31.079   12.867   52.110   11.276 -21.03069 17.10837     ? 
1 1 1   13    2   50 f   43.485   9.1968   14.688   5.9569  ?    9.4417   7.8756   21.702   9.1066   35.560   12.858   51.409   13.153 -15.84935 18.39367     ? 
1 1 1   13    2   51 o   36.581   8.8428   10.182   5.4187  ?    14.566   7.8021   6.0968   7.5315   42.008   12.739   31.154   12.268 10.85436 17.68562     ? 
1 1 1   13    2   52 o   31.881   8.7114   7.0162   5.3154  ?    8.1278   7.3616   5.8055   7.6828   33.090   12.351   30.672   12.289 2.418476 17.42274     ? 
1 1 1   13    2   53 o   29.065   8.4567   5.1571   5.3059  ?    6.9602   7.8597   3.6473   7.1921   30.954   12.419   27.177   11.481 3.776997 16.91339     ? 
1 1 1   13    3    0 o  776.900   10.275  4058.75  106.986   90.000  4043.65  150.964  4073.98  151.641  775.448   14.526  778.352   14.536 0.000000 0.000000  1.00 
1 1 1   13    3    1 o  499.542   5.6525  1675.19   37.873  232.900  1692.55   53.689  1658.00   53.433  502.119   7.9717  496.966   8.0160 5.153534 11.30509  0.96 
1 1 1   13    3    2 o  481.979   5.5633  1559.43   35.965  242.800  1571.97   50.956  1546.98   50.769  483.911   7.8506  480.046   7.8848 3.864990 11.12667  0.96 
1 1 1   13    3    3 o  487.959   5.6016  1598.19   36.658  220.200  1634.11   52.145  1563.10   51.545  493.381   7.8796  482.537   7.9639 10.84406 11.20326  0.96 
1 1 1   13    3    4 o  622.568   6.8331  2602.30   56.495   64.000  2597.01   74.782  2609.34   86.225  621.894   8.9651  623.242   10.315 -1.347839 13.66616  0.94 
1 1 1   13    3    5 o  640.508   6.4366  2754.80   55.297  332.500  2777.01   78.429  2732.85   77.976  643.075   9.0927  637.940   9.1128 5.134888 12.87327  0.98 
1 1 1   13    3    6 o  317.933   5.2895  682.357   22.296  252.000  706.649   29.681  650.894   33.778  324.488   6.8195  311.378   8.0876 13.10968 10.57902  0.86 
1 1 1   13    3    7 o  297.188   5.8191  587.633   21.962  230.400  576.807   26.897  609.289   38.042  293.165   6.8402  301.210   9.4160 -8.044922 11.63828  0.91 
1 1 1   13    3    8 o  458.560   5.9214  1415.31   36.050  146.600  1438.08   47.910  1385.60   54.735  462.859   7.7170  454.261   8.9833 8.598145 11.84279  0.97 
1 1 1   13    3    9 o  331.231   5.3331  737.426   23.459  205.500  729.149   35.677  743.731   31.138  329.571   8.0707  332.891   6.9736 -3.320221 10.66622  0.98 
1 1 1   13    3   10 o  170.707   5.2755  195.666   12.067   82.600  184.597   16.997  206.912   17.133  165.835   7.6416  175.579   7.2752 -9.744720 10.55093  0.77 
1 1 1   13    3   11 o  799.439   9.5974  4309.97  100.854   2.0000  4237.98  158.638  4358.80  130.658  793.590   14.903  805.288   12.097 -11.69800 19.19474  0.98 
1 1 1   13    3   12 o  134.840   6.0113  120.894   10.675  167.500  128.149   16.984  116.156   13.726  138.138   9.1663  131.541   7.7796 6.597626 12.02262  0.59 
1 1 1   13    3   13 o  542.610   7.6038  1964.00   54.193   34.200  2048.49   86.655  1909.73   69.451  552.024   11.703  533.195   9.7110 18.82886 15.20763  0.94 
1 1 1   13    3   14 o  807.081   7.4814  4376.95   80.983  267.900  4446.97  115.186  4308.51  113.880  813.466   10.557  800.695   10.604 12.77161 14.96276  0.98 
1 1 1   13    3   15 o  405.238   6.4610  1105.83   33.119   72.900  1094.83   57.179  1111.38   40.628  403.609   10.562  406.867   7.4446 -3.258698 12.92205  0.94 
1 1 1   13    3   16 o  428.975   6.2011  1235.97   35.680  146.700  1231.43   50.398  1240.54   50.520  428.185   8.7753  429.766   8.7641 -1.581238 12.40222  0.94 
1 1 1   13    3   17 o  1000.91   9.5004  6775.15  126.343   22.500  6487.23  189.945  7003.61  169.202  981.476   14.429  1020.35   12.363 -38.87744 19.00083  0.99 
1 1 1   13    3   18 f  326.144   9.3752  738.209   38.123  201.700  781.634   46.858  653.180   65.568  341.016   10.244  311.273   15.705 29.74216 18.75046  0.46 
1 1 1   13    3   19 o  182.253   4.7635  223.064   11.640  202.600  229.808   16.450  216.302   16.473  185.015   6.6288  179.490   6.8426 5.525177 9.526900  0.87 
1 1 1   13    3   20 o  291.408   5.2788  567.894   20.447  257.200  588.045   31.311  552.911   27.000  295.871   7.8899  286.945   7.0151 8.925598 10.55757  0.95 
1 1 1   13    3   21 o  277.590   6.4210  527.818   23.298  171.100  466.657   36.038  571.733   30.537  263.432   10.199  291.748   7.8036 -28.31604 12.84206  0.87 
1 1 1   13    3   22 o  320.295   5.7825  689.478   24.838  251.200  702.083   35.046  676.758   35.207  323.244   8.0832  317.346   8.2712 5.897705 11.56503  0.45 
1 1 1   13    3   23 f   78.101   10.163   49.402   8.1778  303.800   54.781   9.2523   30.196   17.484   90.290   7.6399   65.913   18.835 24.37697 20.32588  0.92 
1 1 1   13    3   24 o  287.154   6.0938  554.785   22.005   40.200  555.500   26.817  553.312   38.499  287.564   6.9527  286.743   10.010 0.8210144 12.18758  0.96 
1 1 1   13    3   25 o  119.354   6.3939   98.165   9.5146  296.300  102.521   11.644   89.409   16.507  123.515   7.0281  115.193   10.683 8.322205 12.78785  0.86 
1 1 1   13    3   26 o  176.238   5.1635  207.892   12.116  143.200  201.718   16.082  215.996   18.426  173.246   6.9207  179.229   7.6649 -5.983200 10.32702  0.81 
1 1 1   13    3   27 f   52.313   8.0442   19.011   5.4847  ?    16.035   7.4489   22.534   8.1056   47.790   11.712   56.836   11.030 -9.046326 16.08846     ? 
1 1 1   13    3   28 o  416.157   5.8550  1168.92   32.316  ?   1184.40   42.787  1148.36   49.307  419.507   7.6040  412.807   8.9051 6.700470 11.70993     ? 
1 1 1   13    3   29 o  385.840   5.2778  1002.14   27.314  ?   997.012   38.589  1007.28   38.666  384.849   7.4757  386.831   7.4522 -1.982147 10.55564     ? 
1 1 1   13    3   30 o  177.403   6.1400  215.170   13.545  ?   204.386   23.885  220.282   16.444  173.885   10.241  180.921   6.7765 -7.036072 12.28000     ? 
1 1 1   13    3   31 o  242.421   5.6241  396.228   18.281  ?   410.301   26.155  382.784   25.563  246.636   7.9062  238.206   8.0009 8.430267 11.24823     ? 
1 1 1   13    3   32 o   75.977   6.5286   38.855   6.5793  ?    37.816   8.6318   40.296   10.164   74.813   8.6020   77.141   9.8231 -2.327972 13.05715     ? 
1 1 1   13    3   33 o  134.257   5.8704  121.703   10.493  ?   102.605   14.489  142.765   15.216  123.133   8.7727  145.382   7.8029 -22.24892 11.74075     ? 
1 1 1   13    3   34 o  185.229   5.8684  232.032   13.842  ?   232.436   23.626  231.821   17.080  185.096   9.5162  185.361   6.8697 -0.2650452 11.73675     ? 
1 1 1   13    3   35 o  117.492   5.2294   93.524   8.2123  ?   102.748   11.637   84.372   11.591  123.321   7.0351  111.664   7.7392 11.65649 10.45885     ? 
1 1 1   13    3   36 o   84.048   6.1439   47.855   6.8604  ?    48.871   10.495   47.096   9.0656   84.757   9.2315   83.339   8.1100 1.418396 12.28790     ? 
1 1 1   13    3   37 f  131.006   5.1059  116.286   8.9690  ?   120.512   12.770  112.172   12.600  133.370   7.1388  128.642   7.3021 4.728027 10.21188     ? 
1 1 1   13    3   38 o   90.190   6.1032   54.928   7.3292  ?    51.273   9.6836   59.831   11.214   86.763   8.3210   93.616   8.9307 -6.852890 12.20643     ? 
1 1 1   13    3   39 o  136.931   5.1203  127.466   9.4027  ?   125.862   13.356  129.043   13.240  136.057   7.3184  137.805   7.1631 -1.748001 10.24057     ? 
1 1 1   13    3   40 o   27.116   7.7426   2.1678   4.4245  ?    0.0260   6.2832   4.2745   6.2314   24.789   10.611   29.444   11.279 -4.655403 15.48514     ? 
1 1 1   13    3   41 o   56.992   8.1762   23.028   5.9549  ?    25.700   9.3863   21.229   7.7038   59.598   12.154   54.385   10.940 5.212463 16.35231     ? 
1 1 1   13    3   42 o   80.345   7.0915   45.075   7.5664  ?    38.620   10.825   51.243   10.580   74.459   10.839   86.232   9.1476 -11.77295 14.18307     ? 
1 1 1   13    3   43 o   64.416   7.8419   29.260   6.5284  ?    31.932   10.296   27.464   8.4426   66.154   12.047   62.679   10.042 3.475880 15.68389     ? 
1 1 1   13    3   44 o   68.606   9.4777   37.403   7.9527  ?    26.738   13.525   43.040   9.8321   58.629   16.501   78.582   9.3282 -19.95334 18.95543     ? 
1 1 1   13    3   45 o  108.168   7.7566   83.731   11.237  ?    77.984   15.718   89.740   16.072  104.198   11.246  112.138   10.686 -7.940170 15.51321     ? 
1 1 1   13    3   46 o   63.296   8.3151   31.238   6.6354  ?    20.807   10.078   39.219   8.8160   51.804   14.118   74.787   8.7885 -22.98384 16.63013     ? 
1 1 1   13    3   47 o   53.116   8.8005   20.985   6.1027  ?    25.287   9.5411   18.007   7.9391   57.577   12.696   48.654   12.190 8.923187 17.60097     ? 
1 1 1   13    3   48 o   39.853   8.7151   12.126   5.1884  ?    9.9801   7.7689   13.853   6.9708   37.135   12.829   42.570   11.799 -5.434593 17.43017     ? 
1 1 1   13    3   49 o   13.182   6.6761 -20.4813   3.6711  ?  -19.9910   5.9058 -20.7901   4.6866   13.182   6.6761  ?   ?       ?      ?     ? 
1 1 1   13    3   50 o   24.737   7.6982  -0.8638   5.0350  ?   -4.0098   6.8773   2.7705   7.3917   21.639   10.016   27.835   11.693 -6.195362 15.39641     ? 
1 1 1   13    3   51 o   52.652   8.5525   22.496   5.9242  ?    19.929   8.2163   25.275   8.5497   49.166   12.447   56.137   11.733 -6.971268 17.10510     ? 
1 1 1   13    3   52 o   38.043   8.5621   11.042   5.5950  ?    2.9423   7.9174   19.122   7.9077   28.111   11.969   47.975   12.247 -19.86305 17.12413     ? 
1 1 1   13    3   53 o   29.280   8.4674   5.6106   5.2637  ?    5.9567   7.8074   5.3222   7.1271   29.838   12.227   28.722   11.716 1.115307 16.93473     ? 
1 1 1   13    4    0 o  145.848   6.3988  144.424   12.404  270.000  141.872   17.627  146.927   17.457  144.532   9.1777  147.164   8.9191 -0.000000 0.000000  0.20 
1 1 1   13    4    1 o  416.779   5.2594  1165.95   29.400  316.300  1150.64   41.494  1181.38   41.662  414.031   7.4718  419.528   7.4038 -5.496674 10.51876  0.96 
1 1 1   13    4    2 o  239.626   5.5736  382.589   16.965   43.300  376.671   20.795  394.364   29.333  236.913   6.5441  242.340   9.0242 -5.427155 11.14724  0.87 
1 1 1   13    4    3 o   83.145   5.0944   46.402   5.6571   41.700   46.416   7.6549   46.385   8.3971   83.162   6.8626   83.128   7.5311 0.3397369E-01 10.18881  0.12 
1 1 1   13    4    4 o  253.289   5.3637  430.745   18.216  270.900  417.259   25.760  444.232   25.761  249.319   7.7032  257.259   7.4657 -7.939667 10.72736  0.93 
1 1 1   13    4    5 f  354.592   5.7787  844.182   27.480  262.300  828.288   38.859  860.081   38.867  351.250   8.2481  357.934   8.0957 -6.684753 11.55733  0.95 
1 1 1   13    4    6 o  678.496   7.6989  3092.96   70.064  294.100  3069.92   98.967  3116.12   99.205  675.959   10.916  681.033   10.860 -5.073975 15.39790  0.99 
1 1 1   13    4    7 o  381.394   5.5809  984.289   28.174  198.600  922.555   42.702  1031.88   37.493  370.686   8.5885  392.103   7.1290 -21.41721 11.16178  0.90 
1 1 1   13    4    8 o  339.467   5.3278  764.551   24.013   40.500  834.406   37.255  714.899   31.409  352.565   7.8780  326.368   7.1749 26.19702 10.65562  0.94 
1 1 1   13    4    9 o  587.256   6.6591  2322.34   51.929  228.800  2363.69   69.084  2268.63   78.737  593.340   8.6806  581.172   10.101 12.16864 13.31823  0.98 
1 1 1   13    4   10 o  323.897   6.3045  700.676   26.894  346.200  685.301   34.699  723.809   42.562  319.505   8.0967  328.290   9.6660 -8.784668 12.60902  0.95 
1 1 1   13    4   11 f  480.020   6.0398  1539.79   38.479   0.5000  1596.14   59.308  1498.83   50.567  487.532   9.0695  472.508   7.9787 15.02441 12.07955  0.93 
1 1 1   13    4   12 o  438.392   5.4033  1290.19   31.771  296.600  1273.81   44.895  1306.63   44.966  435.601   7.6839  441.182   7.5988 -5.580872 10.80666  0.96 
1 1 1   13    4   13 o  591.313   6.6722  2344.85   52.381  249.100  2375.27   80.228  2322.25   69.156  594.586   10.060  588.040   8.7679 6.546143 13.34445  0.98 
1 1 1   13    4   14 o  560.198   6.5056  2104.39   48.384   98.200  2133.09   74.127  2083.09   63.864  563.459   9.8082  556.938   8.5492 6.522034 13.01115  0.97 
1 1 1   13    4   15 o  487.285   5.6577  1594.42   36.978  141.800  1582.65   52.247  1606.23   52.342  485.481   8.0235  489.089   7.9789 -3.608002 11.31539  0.97 
1 1 1   13    4   16 o  362.289   5.9257  881.473   28.791  212.200  860.686   40.604  902.492   40.829  357.988   8.4562  366.589   8.3037 -8.600586 11.85150  0.96 
1 1 1   13    4   17 o  107.016   5.5978   77.633   7.9475  228.500   70.705   11.813   83.362   10.742  102.601   8.5840  111.431   7.1871 -8.830627 11.19552  0.80 
1 1 1   13    4   18 o  392.460   6.0587  1034.75   31.888   92.900  1055.89   45.093  1013.61   45.101  396.477   8.4795  388.444   8.6563 8.032471 12.11744  0.96 
1 1 1   13    4   19 o  223.348   5.5242  335.203   16.542  346.500  342.381   23.234  327.824   23.558  225.780   7.6722  220.916   7.9503 4.863861 11.04847  0.90 
1 1 1   13    4   20 o  862.159   8.4731  4994.03   96.955   65.700  5070.98  148.771  4937.22  127.830  867.697   12.783  856.622   11.125 11.07587 16.94629  0.99 
1 1 1   13    4   21 o  451.222   5.9443  1367.07   35.642  104.700  1361.21   47.245  1374.81   54.298  450.157   7.8248  452.288   8.9504 -2.130859 11.88853  0.97 
1 1 1   13    4   22 o  127.879   5.4120  110.271   9.1769  310.300  107.143   13.972  112.644   12.170  126.259   8.2506  129.499   7.0064 -3.240013 10.82409  0.27 
1 1 1   13    4   23 o  104.369   5.2443   73.169   7.3379  336.500   76.406   10.466   70.040   10.291  106.641   7.3171  102.097   7.5147 4.544357 10.48861  0.75 
1 1 1   13    4   24 o  261.802   5.2743  462.245   18.308  160.000  472.228   24.274  449.072   27.883  265.135   6.8256  258.469   8.0427 6.665833 10.54866  0.94 
1 1 1   13    4   25 o  393.432   6.0819  1041.38   32.095  212.500  1038.56   45.295  1044.21   45.483  392.900   8.5950  393.965   8.6073 -1.065735 12.16387  0.96 
1 1 1   13    4   26 o   58.167   7.1117   23.288   5.3915   39.600   26.139   7.5890   20.384   7.6610   62.313   9.0799   54.021   10.948 8.292542 14.22338  0.52 
1 1 1   13    4   27 o  135.423   5.3971  122.967   9.7163  ?   120.399   12.848  126.397   14.850  133.803   7.1590  137.043   8.0786 -3.240784 10.79427     ? 
1 1 1   13    4   28 o  120.723   5.5071   97.291   8.8389  ?    92.318   11.632  104.086   13.598  117.125   7.4040  124.321   8.1544 -7.195747 11.01421     ? 
1 1 1   13    4   29 o   52.597   7.5659   19.082   5.2518  ?    26.494   7.6759   12.558   7.2011   62.674   9.1310   42.521   12.066 20.15305 15.13182     ? 
1 1 1   13    4   30 o  145.654   5.7140  142.761   11.148  ?   153.637   16.111  132.770   15.442  150.978   7.9559  140.329   8.2040 10.64890 11.42808     ? 
1 1 1   13    4   31 o  103.983   6.7498   73.324   9.2711  ?    74.238   12.146   72.047   14.350  104.842   8.6375  103.124   10.375 1.718620 13.49955     ? 
1 1 1   13    4   32 o   31.952   8.4571   4.2928   5.3059  ?    9.0996   7.0344  -2.0512   8.0813   37.263   12.204   26.640   11.711 10.62336 16.91417     ? 
1 1 1   13    4   33 o   85.830   7.7897   50.458   8.8603  ?    59.670   12.585   41.404   12.477   93.759   10.007   77.902   11.941 15.85654 15.57938     ? 
1 1 1   13    4   34 o   82.199   6.8717   44.880   7.2976  ?    42.357   9.0561   49.551   12.324   79.093   8.5365   85.305   10.771 -6.212669 13.74339     ? 
1 1 1   13    4   35 o   86.607   6.6631   50.947   7.7363  ?    49.439   10.734   52.576   11.160   85.280   9.3843   87.934   9.4617 -2.654007 13.32626     ? 
1 1 1   13    4   36 o  167.381   5.3593  188.266   11.906  ?   179.909   15.600  199.926   18.426  163.062   7.1325  171.699   8.0010 -8.636902 10.71862     ? 
1 1 1   13    4   37 o  105.639   5.7268   75.388   8.0627  ?    79.857   12.239   71.962   10.717  108.330   8.4229  102.948   7.7613 5.382484 11.45351     ? 
1 1 1   13    4   38 o   61.931   7.5980   27.142   6.0131  ?    36.386   8.6914   18.655   8.3279   72.992   8.8775   50.870   12.333 22.12177 15.19596     ? 
1 1 1   13    4   39 o  219.335   5.3069  325.441   15.470  ?   313.933   20.386  341.065   23.753  214.968   7.0702  223.702   7.9162 -8.733856 10.61383     ? 
1 1 1   13    4   40 o  114.532   5.3646   89.606   8.2202  ?    82.331   11.621   96.892   11.629  109.794   7.8912  119.271   7.2694 -9.476921 10.72914     ? 
1 1 1   13    4   41 o   41.121   8.4984   12.063   5.0286  ?    9.9689   7.1497   14.112   7.0738   38.057   12.294   44.185   11.737 -6.128357 16.99685     ? 
1 1 1   13    4   42 f  107.999   5.9040   79.551   8.5054  ?    74.965   11.334   85.463   12.868  104.542   8.0829  111.456   8.6078 -6.913795 11.80798     ? 
1 1 1   13    4   43 o   85.712   7.5411   52.561   8.0485  ?    49.124   14.003   54.257   9.8356   82.782   12.611   88.641   8.2725 -5.859497 15.08227     ? 
1 1 1   13    4   44 o   33.374   9.1258   5.8961   5.8562  ?    0.6379   10.318   8.3946   7.1128   31.340   13.509   35.408   12.273 -4.068680 18.25166     ? 
1 1 1   13    4   45 o   42.315   9.3384   13.521   5.9069  ?    15.120   7.6443   11.150   9.3060   44.784   12.334   39.846   14.025 4.937103 18.67677     ? 
1 1 1   13    4   46 o   21.785   7.0659  -4.2182   4.6827  ?   -2.2488   6.9240  -5.8783   6.3571   23.605   10.580   19.965   9.3690 3.640486 14.13180     ? 
1 1 1   13    4   47 o   30.898   8.2400   4.7669   5.0355  ?   -0.6712   7.3812   9.5011   6.8870   25.514   11.204   36.282   12.085 -10.76743 16.48006     ? 
1 1 1   13    4   48 o   36.028   8.7875   8.8489   5.1396  ?    12.225   8.0135   6.4898   6.6987   40.164   13.019   31.893   11.806 8.270863 17.57498     ? 
1 1 1   13    4   49 o  101.657   6.2983   74.160   8.4245  ?    72.667   13.144   75.201   10.975  100.124   9.7875  103.190   7.9296 -3.065674 12.59658     ? 
1 1 1   13    4   50 o   25.653   7.3639  -0.3322   4.7348  ?   -9.9706   7.0119   7.7461   6.4194   18.632   9.0330   32.674   11.632 -14.04209 14.72784     ? 
1 1 1   13    4   51 o   33.932   9.1842   6.6262   5.9971  ?    1.5480   7.6880   14.519   9.5847   26.743   11.594   41.122   14.247 -14.37890 18.36848     ? 
1 1 1   13    4   52 f   55.878   8.4256   25.670   6.1334  ?    21.953   8.6640   29.404   8.6839   50.977   12.714   60.778   11.060 -9.801041 16.85125     ? 
1 1 1   13    5    0 o  383.218   8.8658  990.096   42.954  270.000  991.882   52.775  986.593   73.931  384.010   10.263  382.426   14.460 -0.000000 0.000000  0.17 
1 1 1   13    5    1 o  459.390   6.3035  1416.99   38.837  285.700  1388.75   54.711  1445.66   55.139  454.774   8.9691  464.006   8.8596 -9.231781 12.60705  0.97 
1 1 1   13    5    2 o  346.338   6.0858  810.503   26.675   20.900  821.166   32.808  789.704   45.819  349.788   6.9927  342.889   9.9625 6.899170 12.17165  0.96 
1 1 1   13    5    3 o  229.924   5.2965  354.793   16.333  257.800  360.033   23.256  349.692   22.944  231.599   7.4865  228.249   7.4944 3.350555 10.59309  0.95 
1 1 1   13    5    4 o  312.916   5.9488  661.658   23.498  337.300  644.636   40.568  670.252   28.826  309.809   9.7625  316.023   6.8006 -6.213867 11.89770  0.96 
1 1 1   13    5    5 o  654.684   7.0470  2879.04   61.226  129.900  2877.20   93.625  2880.42   80.930  654.429   10.666  654.939   9.2127 -0.5094604 14.09392  0.97 
1 1 1   13    5    6 o  216.019   4.9168  311.226   14.147   22.400  297.665   18.763  329.091   21.536  210.607   6.6423  221.431   7.2512 -10.82434 9.833576  0.69 
1 1 1   13    5    7 o  469.923   6.0085  1491.65   37.416   30.500  1418.95   56.742  1547.58   49.769  459.686   9.2027  480.159   7.7277 -20.47284 12.01696  0.97 
1 1 1   13    5    8 o  707.559   7.8993  3363.66   74.967  324.800  3387.87  106.422  3339.81  105.620  710.086   11.174  705.032   11.169 5.053833 15.79865  0.97 
1 1 1   13    5    9 o  548.200   6.4021  2010.57   46.582  338.900  2067.96   71.672  1968.59   61.294  554.904   9.6295  541.496   8.4391 13.40753 12.80418  0.97 
1 1 1   13    5   10 o  503.426   6.1606  1703.42   41.181  298.700  1689.67   62.715  1713.84   54.602  501.594   9.3217  505.258   8.0570 -3.663513 12.32110  0.97 
1 1 1   13    5   11 o  115.511   5.0714   89.301   7.8057   21.500   91.753   11.802   87.394   10.407  116.911   7.5262  114.111   6.7994 2.800522 10.14276  0.31 
1 1 1   13    5   12 o  330.295   5.3216  728.092   23.366  295.200  763.381   35.849  702.026   30.811  337.194   7.9264  323.396   7.1030 13.79898 10.64329  0.86 
1 1 1   13    5   13 o  434.174   5.3856  1265.59   31.362  287.700  1254.71   44.296  1276.53   44.411  432.302   7.6392  436.047   7.5934 -3.745056 10.77111  0.94 
1 1 1   13    5   14 o   61.607   5.9984   25.579   4.9390  174.300   27.466   6.8921   23.587   7.0813   63.956   8.0343   59.259   8.9091 4.697075 11.99674  0.66 
1 1 1   13    5   15 o  324.596   4.9781  707.277   21.673  283.900  716.399   30.732  698.252   30.569  326.679   7.0136  322.513   7.0666 4.166321 9.956258  0.90 
1 1 1   13    5   16 o  796.688   9.0974  4272.20   91.664  336.300  4266.79  158.624  4274.91  112.316  795.868   14.859  797.508   10.500 -1.639771 18.19476  0.99 
1 1 1   13    5   17 o  338.776   5.4522  768.247   24.522  151.600  787.278   37.659  754.237   32.312  342.379   8.2005  335.172   7.1873 7.206085 10.90438  0.96 
1 1 1   13    5   18 o  1223.20   10.299 10084.72  168.966  173.100  9963.36  237.883 10208.28  240.038  1215.77   14.588  1230.64   14.542 -14.87231 20.59794  0.99 
1 1 1   13    5   19 o  207.292   5.5770  288.697   15.504   91.700  283.877   21.985  293.464   21.866  205.567   7.9736  209.018   7.7996 -3.450134 11.15402  0.81 
1 1 1   13    5   20 o  409.582   5.3247  1126.72   29.252  311.200  1123.24   41.395  1130.19   41.342  408.949   7.5467  410.215   7.5137 -1.265991 10.64937  0.95 
1 1 1   13    5   21 o  398.375   5.2890  1065.99   28.258  149.700  1087.36   40.125  1044.96   39.803  402.341   7.4352  394.410   7.5239 7.930725 10.57791  0.88 
1 1 1   13    5   22 o  362.124   5.5754  882.859   26.791  305.700  870.284   40.840  892.358   35.495  359.799   8.4626  364.449   7.2612 -4.650177 11.15083  0.97 
1 1 1   13    5   23 o  363.466   5.5700  887.299   26.869  134.600  891.534   41.131  884.146   35.487  364.168   8.4206  362.764   7.2933 1.403564 11.13999  0.93 
1 1 1   13    5   24 o  240.104   4.8652  387.458   15.663  158.600  376.593   22.187  398.252   22.115  236.740   6.9873  243.467   6.7720 -6.726913 9.730494  0.85 
1 1 1   13    5   25 o  268.571   5.6186  485.116   20.239  144.600  491.255   28.615  478.972   28.629  270.276   7.8934  266.866   7.9981 3.410248 11.23725  0.79 
1 1 1   13    5   26 o  384.492   6.7532  991.653   34.119  ?   975.649   43.872  1016.15   54.274  380.742   8.5907  388.241   10.422 -7.498138 13.50645     ? 
1 1 1   13    5   27 o  291.734   5.7084  573.041   22.333  ?   584.177   31.532  561.833   31.635  294.591   7.9802  288.878   8.1645 5.713928 11.41678     ? 
1 1 1   13    5   28 o  344.390   5.1280  798.164   23.684  ?   780.427   33.418  816.064   33.571  340.535   7.3164  348.245   7.1872 -7.709534 10.25600     ? 
1 1 1   13    5   29 o  214.349   5.5769  309.984   16.009  ?   294.351   22.854  325.044   22.432  209.003   8.1523  219.696   7.6124 -10.69341 11.15383     ? 
1 1 1   13    5   30 o  203.409   5.1759  277.842   14.032  ?   270.923   18.717  286.722   21.204  200.572   6.9574  206.246   7.6650 -5.673523 10.35176     ? 
1 1 1   13    5   31 o  217.249   5.8746  316.829   16.197  ?   324.261   27.993  313.090   19.858  218.925   9.5330  215.574   6.8678 3.350876 11.74926     ? 
1 1 1   13    5   32 o  140.104   5.3390  131.814   9.9619  ?   137.777   15.147  127.269   13.224  142.840   7.9059  137.367   7.1775 5.472488 10.67799     ? 
1 1 1   13    5   33 o  150.738   5.3978  153.926   10.777  ?   156.422   14.228  150.569   16.505  152.265   6.9668  149.211   8.2467 3.054657 10.79560     ? 
1 1 1   13    5   34 o  128.128   5.0507  110.979   8.6660  ?   103.550   12.234  118.462   12.278  123.791   7.3680  132.465   6.9101 -8.674011 10.10137     ? 
1 1 1   13    5   35 o  157.066   4.9065  166.785   10.332  ?   161.613   14.650  171.903   14.573  154.620   7.0639  159.512   6.8115 -4.891129 9.813020     ? 
1 1 1   13    5   36 o  115.514   5.2144   90.354   8.0773  ?    93.000   11.546   87.818   11.304  117.174   7.3465  113.854   7.4020 3.320160 10.42884     ? 
1 1 1   13    5   37 o  160.123   5.4004  174.849   11.469  ?   168.534   17.393  179.707   15.256  157.393   8.2388  162.853   6.9844 -5.459885 10.80090     ? 
1 1 1   13    5   38 o  148.432   6.6876  151.016   13.309  ?   150.042   19.064  151.943   18.587  147.913   9.6093  148.950   9.3036 -1.037552 13.37523     ? 
1 1 1   13    5   39 o  108.515   6.3374   79.868   8.9029  ?    77.766   11.150   83.565   14.788  106.839   7.7808  110.190   10.005 -3.350861 12.67475     ? 
1 1 1   13    5   40 o  113.304   5.6908   87.628   8.6067  ?    85.893   11.567   89.780   12.882  112.147   7.6897  114.460   8.3910 -2.313164 11.38156     ? 
1 1 1   13    5   41 o   77.706   7.1526   41.680   7.4489  ?    39.461   10.352   44.063   10.727   75.540   10.217   79.871   10.013 -4.330864 14.30516     ? 
1 1 1   13    5   42 o  108.960   5.5693   81.615   8.1217  ?    86.474   11.385   76.580   11.589  112.367   7.5540  105.553   8.1856 6.814117 11.13857     ? 
1 1 1   13    5   43 o  121.650   6.5114  103.705   10.490  ?    85.397   14.832  122.026   14.838  110.427   10.014  132.874   8.3254 -22.44695 13.02281     ? 
1 1 1   13    5   44 o   72.788   8.8006   38.361   8.3480  ?    36.252   11.044   41.172   12.750   71.224   11.561   74.351   13.272 -3.127342 17.60110     ? 
1 1 1   13    5   45 f   95.510   6.7656   66.478   8.3175  ?    74.388   10.835   55.130   12.978  103.466   7.8075   87.554   11.051 15.91247 13.53116     ? 
1 1 1   13    5   46 o   37.332   7.8497   6.7121   5.7181  ?    20.451   7.9569  -7.9602   8.2228   52.324   11.638   22.339   10.537 29.98470 15.69948     ? 
1 1 1   13    5   47 o   34.849   9.0489   7.4100   5.7341  ?    11.795   8.3210   3.4450   7.9129   39.788   13.285   29.911   12.290 9.877251 18.09782     ? 
1 1 1   13    5   48 o   14.847   5.2825 -15.0134   4.1279  ?  -19.0423   7.5443 -13.2918   4.9316   16.515   8.2519   13.178   6.5974 3.337078 10.56497     ? 
1 1 1   13    5   49 o   43.446   9.2386   14.825   5.9559  ?    19.430   8.6808   10.729   8.1867   49.209   12.969   37.683   13.161 11.52655 18.47727     ? 
1 1 1   13    5   50 o   42.132   8.5890   11.818   5.8673  ?    25.672   9.2294   2.4214   7.6009   56.493   12.510   27.772   11.772 28.72045 17.17802     ? 
1 1 1   13    5   51 f   50.724   9.2905   22.089   6.4043  ?    24.155   8.6492   19.581   9.5285   54.213   12.191   47.235   14.023 6.977772 18.58098     ? 
1 1 1   13    5   52 o   25.737   7.9510   1.0751   5.1955  ?    2.8158   7.6607  -0.4076   7.0699   27.451   11.732   24.024   10.734 3.426489 15.90196     ? 
1 1 1   13    6    0 o  1062.55   12.942  7597.40  184.314  270.000  7523.32  259.845  7672.42  261.481  1057.33   18.335  1067.78   18.269 -0.000000 0.000000  1.00 
1 1 1   13    6    1 o  233.864   4.6067  367.028   14.450   29.000  370.473   20.465  363.603   20.406  234.959   6.4936  232.769   6.5360 2.189545 9.213354  0.75 
1 1 1   13    6    2 o  107.466   4.6078   75.329   6.5253  165.400   66.497   8.3305   89.353   10.497   99.546   6.2391  115.387   6.7824 -15.84071 9.215603  0.46 
1 1 1   13    6    3 o  342.809   5.7164  788.715   26.279   65.800  810.942   37.459  767.174   36.877  347.565   8.0353  338.052   8.1330 9.513367 11.43287  0.97 
1 1 1   13    6    4 f  347.397   6.4482  815.986   29.362  124.100  782.947   46.263  838.272   37.995  341.418   10.102  353.375   8.0162 -11.95694 12.89632  0.92 
1 1 1   13    6    5 o  483.974   6.0738  1579.56   38.963   28.700  1524.63   59.299  1621.29   51.685  476.493   9.2783  491.455   7.8408 -14.96255 12.14762  0.96 
1 1 1   13    6    6 o  139.699   5.4273  128.096   9.6458   35.800  140.029   16.840  122.269   11.768  144.417   8.6935  134.982   6.4996 9.434906 10.85456  0.48 
1 1 1   13    6    7 o  137.913   5.2936  118.882   9.3508   64.800  158.531   16.505  100.141   11.348  153.673   8.0075  122.152   6.9259 31.52140 10.58718  0.86 
1 1 1   13    6    8 o  254.576   5.0603  435.312   17.084   78.900  432.786   26.163  437.191   22.558  253.916   7.6818  255.236   6.5891 -1.319855 10.12061  0.95 
1 1 1   13    6    9 o  912.831   10.504  5593.97  125.955  343.900  5678.82  200.094  5538.29  162.101  918.230   16.246  907.434   13.318 10.79596 21.00765  0.99 
1 1 1   13    6   10 o  441.722   5.4124  1309.81   32.066   51.600  1324.36   45.489  1295.43   45.210  444.162   7.6355  439.282   7.6730 4.880402 10.82478  0.98 
1 1 1   13    6   11 o  275.380   5.5030  509.144   20.321  301.700  523.620   28.832  494.853   28.647  279.273   7.6970  271.487   7.8669 7.786041 11.00595  0.82 
1 1 1   13    6   12 f  231.642   5.0550  361.822   15.534  335.600  348.547   23.549  372.046   20.668  227.846   7.7056  235.438   6.5448 -7.591995 10.10993  0.36 
1 1 1   13    6   13 o  383.245   5.1701  986.047   26.577  348.700  984.749   37.603  987.344   37.567  382.992   7.3199  383.497   7.3033 -0.5050964 10.34019  0.96 
1 1 1   13    6   14 o  474.461   6.4548  1512.22   41.071  205.400  1477.28   57.950  1547.48   58.219  468.947   9.2130  479.974   9.0432 -11.02676 12.90965  0.98 
1 1 1   13    6   15 o  133.745   4.8284  120.059   8.6544  287.400  126.888   12.340  113.449   12.141  137.489   6.6914  130.000   6.9627 7.489166 9.656849  0.54 
1 1 1   13    6   16 o  242.813   11.264  402.273   34.324  318.000  383.708   59.563  411.503   41.998  238.332   18.633  247.293   12.662 -8.961502 22.52762  0.60 
1 1 1   13    6   17 o  440.711   6.2803  1304.84   37.123  228.000  1317.21   52.783  1292.73   52.221  442.778   8.8877  438.645   8.8757 4.133026 12.56062  0.93 
1 1 1   13    6   18 o  432.181   5.4065  1254.53   31.341  308.800  1260.21   44.403  1248.88   44.242  433.157   7.6426  431.205   7.6494 1.952637 10.81306  0.98 
1 1 1   13    6   19 o  206.676   5.1804  287.017   14.189  135.800  287.848   18.690  285.888   21.798  207.052   6.7298  206.301   7.8777 0.7507324 10.36089  0.93 
1 1 1   13    6   20 o  138.779   5.4342  131.522   9.9125  322.100  143.071   13.155  116.352   15.077  145.970   6.7192  131.587   8.5424 14.38367 10.86832  0.45 
1 1 1   13    6   21 o  178.106   5.2271  215.755   12.307  271.000  233.246   16.511  193.891   18.460  186.360   6.6055  169.852   8.1029 16.50833 10.45416  0.79 
1 1 1   13    6   22 o  206.475   4.7892  286.354   13.263  227.400  287.067   18.736  285.638   18.778  206.734   6.7567  206.217   6.7891 0.5166321 9.578372  0.89 
1 1 1   13    6   23 o  130.329   5.4381  115.119   9.3756   95.200  107.659   14.230  120.841   12.463  126.541   8.3842  134.118   6.9280 -7.577110 10.87624  0.87 
1 1 1   13    6   24 o  334.254   5.4895  753.301   24.335  126.700  736.834   37.094  765.742   32.242  330.971   8.3559  337.538   7.1216 -6.567749 10.97898  0.97 
1 1 1   13    6   25 o  470.865   6.0635  1491.65   37.933   71.200  1490.28   50.295  1493.46   57.767  470.720   7.9660  471.009   9.1438 -0.2887573 12.12709  0.95 
1 1 1   13    6   26 o  228.311   5.9645  351.577   17.211  ?   352.951   21.092  348.839   29.773  229.124   6.8631  227.498   9.7571 1.626266 11.92906     ? 
1 1 1   13    6   27 o  160.676   4.9001  173.766   10.550  ?   182.814   14.925  164.731   14.915  164.872   6.7489  156.481   7.1060 8.390564 9.800149     ? 
1 1 1   13    6   28 o  220.892   5.5655  328.362   16.482  ?   342.649   23.645  314.860   22.986  225.568   7.8150  216.215   7.9261 9.353149 11.13091     ? 
1 1 1   13    6   29 o  237.691   5.2987  382.962   16.664  ?   364.528   25.415  396.864   22.070  232.548   8.1479  242.833   6.7760 -10.28517 10.59730     ? 
1 1 1   13    6   30 f  211.258   5.2005  301.659   14.585  ?   294.645   22.136  307.040   19.388  209.002   7.8962  213.515   6.7699 -4.513382 10.40100     ? 
1 1 1   13    6   31 o  290.079   6.0487  567.054   22.211  ?   572.846   38.458  564.155   27.208  290.839   9.8585  289.319   7.0112 1.519623 12.09736     ? 
1 1 1   13    6   32 o  155.305   5.2639  163.517   10.829  ?   158.089   16.522  167.605   14.339  152.950   8.0536  157.660   6.7805 -4.710312 10.52782     ? 
1 1 1   13    6   33 o  118.343   5.8980   94.729   9.3604  ?    93.164   13.090   96.366   13.390  117.346   8.3166  119.339   8.3653 -1.992790 11.79595     ? 
1 1 1   13    6   34 o   82.304   6.0988   45.342   6.6892  ?    51.905   10.161   40.321   8.8867   87.490   8.6586   77.118   8.5914 10.37184 12.19764     ? 
1 1 1   13    6   35 o  254.015   4.9319  436.282   16.801  ?   429.014   23.791  443.513   23.730  251.884   7.0418  256.145   6.9071 -4.260788 9.863836     ? 
1 1 1   13    6   36 o  277.028   4.9942  519.976   18.539  ?   492.008   26.148  548.250   26.290  269.467   7.2344  284.588   6.8872 -15.12140 9.988492     ? 
1 1 1   13    6   37 o   72.558   6.2389   36.080   6.0417  ?    33.469   8.7684   38.441   8.3366   69.972   9.3426   75.144   8.2712 -5.171394 12.47786     ? 
1 1 1   13    6   38 o   73.348   6.5972   36.715   6.4433  ?    38.228   9.7955   35.561   8.5546   74.594   9.7904   72.103   8.8454 2.490364 13.19446     ? 
1 1 1   13    6   39 o  114.880   5.6970   90.368   8.6603  ?    88.149   13.289   92.006   11.418  113.476   8.7311  116.283   7.3205 -2.807442 11.39394     ? 
1 1 1   13    6   40 o   93.929   6.2201   60.356   7.7966  ?    58.298   10.440   62.950   11.724   92.214   8.4404   95.643   9.1389 -3.429390 12.44023     ? 
1 1 1   13    6   41 o  103.869   6.0052   73.442   8.2913  ?    70.176   10.917   77.893   12.745  101.280   8.0366  106.459   8.9254 -5.178909 12.01044     ? 
1 1 1   13    6   42 f   49.865   8.3595   18.242   5.5381  ?    21.511   7.9217   15.117   7.7454   54.389   11.231   45.340   12.385 9.049110 16.71909     ? 
1 1 1   13    6   43 o  133.777   6.1304  124.853   10.918  ?   113.107   15.887  135.366   15.030  127.452   9.2930  140.101   7.9980 -12.64888 12.26084     ? 
1 1 1   13    6   44 o  102.311   6.5237   73.460   8.9392  ?    70.487   12.796   76.294   12.494  100.140   9.5264  104.481   8.9152 -4.341385 13.04730     ? 
1 1 1   13    6   45 o   94.373   6.6504   63.160   8.3577  ?    55.048   11.848   71.194   11.791   87.983   10.040  100.763   8.7241 -12.77975 13.30085     ? 
1 1 1   13    6   46 o   44.057   7.5285   13.904   6.2520  ?    28.144   7.9815  -8.7063   10.057   63.135   9.4251   24.979   11.742 38.15626 15.05695     ? 
1 1 1   13    6   47 o   37.795   8.9375   10.194   5.2546  ?    12.666   8.3081   8.5461   6.7837   40.842   13.258   34.747   11.989 6.094955 17.87490     ? 
1 1 1   13    6   48 o   93.141   6.5453   64.538   7.7113  ?    42.950   11.229   83.805   10.608   76.636   10.924  109.645   7.2133 -33.00922 13.09051     ? 
1 1 1   13    6   49 o   50.488   8.7093   20.355   5.8750  ?    23.406   8.4086   17.446   8.2120   54.547   11.833   46.428   12.782 8.119347 17.41862     ? 
1 1 1   13    6   50 o   32.849   8.9425   6.5809   5.5855  ?    10.731   8.6322   3.5918   7.3259   37.218   13.461   28.479   11.776 8.739330 17.88501     ? 
1 1 1   13    6   51 o   30.126   8.6800   5.0870   5.5368  ?    3.8360   7.6996   6.4266   7.9677   28.720   11.990   31.533   12.554 -2.812704 17.36006     ? 
1 1 1   13    6   52 o   27.777   8.5659   2.5097   5.9376  ?    1.9047   7.7952   3.3459   9.1638   26.529   11.585   29.025   12.620 -2.496069 17.13174     ? 
1 1 1   13    7    0 o  720.462   13.826  3489.90  133.500  270.000   0.0000   0.0000  3489.90  133.500  720.462   13.826  720.462   13.826 -0.000000 0.000000  1.00 
1 1 1   13    7    1 o  681.308   9.4366  3121.28   86.235  271.200  3124.12  122.009  3118.45  121.900  681.617   13.345  680.998   13.345 0.6190186 18.87316  0.98 
1 1 1   13    7    2 o  533.522   7.5728  1923.76   53.058  113.800  1853.52   83.232  1971.85   68.864  525.169   11.816  541.875   9.4748 -16.70605 15.14557  0.97 
1 1 1   13    7    3 o  278.715   6.1533  525.915   22.449   39.200  500.746   35.430  542.797   29.017  273.060   9.6736  284.370   7.6076 -11.31018 12.30665  0.95 
1 1 1   13    7    4 f  1001.95   10.119  6747.21  135.924  111.300  7032.08  195.461  6480.43  189.147  1022.42   14.253  981.474   14.368 40.94666 20.23825  0.99 
1 1 1   13    7    5 o  130.606   5.2546  114.608   9.1958  228.300  110.584   13.139  118.473   12.875  128.353   7.6318  132.858   7.2249 -4.505310 10.50920  0.77 
1 1 1   13    7    6 o  319.035   5.6406  683.524   24.120  192.500  652.172   34.043  715.127   34.179  311.679   8.1433  326.390   7.8073 -14.71075 11.28124  0.87 
1 1 1   13    7    7 o  490.516   6.0858  1617.29   39.661  356.600  1628.36   52.690  1602.81   60.245  492.497   7.9763  488.536   9.1939 3.960907 12.17160  0.97 
1 1 1   13    7    8 o  317.056   5.2695  674.156   22.218  348.400  669.962   29.507  679.648   33.763  315.937   6.9630  318.175   7.9112 -2.238007 10.53900  0.91 
1 1 1   13    7    9 o  226.013   5.0507  344.878   15.110  320.900  329.748   23.048  356.282   20.010  221.623   7.7533  230.404   6.4747 -8.780975 10.10131  0.97 
1 1 1   13    7   10 o  489.717   5.6597  1609.98   37.169   25.200  1565.38   52.219  1655.79   52.916  482.839   8.0631  496.596   7.9444 -13.75644 11.31934  0.95 
1 1 1   13    7   11 o  134.446   5.0094  119.681   8.9680  118.800  107.415   11.851  136.115   13.718  126.498   6.9848  142.395   7.1824 -15.89639 10.01871  0.84 
1 1 1   13    7   12 o  349.697   5.0324  820.922   23.604   60.600  825.647   33.427  816.223   33.336  350.701   7.1062  348.693   7.1277 2.008301 10.06489  0.95 
1 1 1   13    7   13 o  272.174   4.7992  497.273   17.519  332.700  491.477   24.774  503.072   24.779  270.586   6.8259  273.763   6.7480 -3.175964 9.598359  0.78 
1 1 1   13    7   14 o  351.613   6.4996  829.993   30.035   80.900  833.268   47.525  827.815   38.756  352.131   10.062  351.095   8.2299 1.036102 12.99922  0.93 
1 1 1   13    7   15 o  642.444   6.4883  2771.97   55.897  280.200  2857.85   79.780  2689.16   78.341  652.222   9.1195  632.666   9.2319 19.55554 12.97666  0.97 
1 1 1   13    7   16 o  290.474   4.8765  566.519   18.998   70.700  558.213   26.887  574.802   26.847  288.345   6.9519  292.604   6.8405 -4.258301 9.752954  0.94 
1 1 1   13    7   17 o  160.279   5.1100  171.561   10.879  200.600  179.158   16.738  166.004   14.315  163.322   7.6407  157.237   6.7874 6.084991 10.22004  0.81 
1 1 1   13    7   18 o  227.664   5.1660  348.594   15.579  202.800  344.828   23.931  351.364   20.523  226.569   7.8746  228.758   6.6888 -2.188950 10.33192  0.90 
1 1 1   13    7   19 o  469.858   6.2540  1486.98   38.989   61.000  1460.02   59.387  1507.41   51.690  466.031   9.5006  473.685   8.1356 -7.653412 12.50797  0.96 
1 1 1   13    7   20 o  304.162   5.3670  621.365   21.665   84.600  620.178   28.623  622.957   33.150  303.861   7.0230  304.462   8.1175 -0.6010437 10.73390  0.95 
1 1 1   13    7   21 o  162.574   4.8251  177.541   10.520  347.700  174.066   14.858  181.035   14.898  160.976   6.8814  164.171   6.7656 -3.195221 9.650246  0.73 
1 1 1   13    7   22 o  254.580   4.8356  435.375   16.511  235.200  441.029   23.348  429.718   23.352  256.236   6.7933  252.924   6.8835 3.312531 9.671197  0.89 
1 1 1   13    7   23 o  403.747   5.3207  1095.77   28.814  181.400  1101.25   40.833  1090.32   40.666  404.754   7.5213  402.741   7.5280 2.013672 10.64145  0.89 
1 1 1   13    7   24 o  282.486   5.2916  532.195   19.866  346.200  567.092   30.595  506.756   26.122  290.392   7.8548  274.579   7.0926 15.81329 10.58316  0.91 
1 1 1   13    7   25 o  290.806   5.7190  568.976   22.307  ?   565.291   31.549  572.659   31.544  289.861   8.1148  291.750   8.0610 -1.889191 11.43805     ? 
1 1 1   13    7   26 o  391.257   5.6952  1029.30   29.604  ?   1021.48   39.187  1039.70   45.184  389.627   7.4984  392.887   8.5742 -3.259949 11.39047     ? 
1 1 1   13    7   27 f  390.650   6.8038  1031.72   34.969  ?   1040.45   45.357  1018.91   54.908  392.928   8.6060  388.372   10.541 4.555878 13.60760     ? 
1 1 1   13    7   28 o  138.615   5.4087  128.375   9.9593  ?   136.540   15.364  122.458   13.079  142.356   8.0464  134.875   7.2299 7.480316 10.81738     ? 
1 1 1   13    7   29 o   91.326   5.9515   56.938   7.1744  ?    51.884   10.872   60.838   9.5488   87.635   9.2490   95.016   7.4925 -7.380501 11.90303     ? 
1 1 1   13    7   30 o  228.349   5.1961  351.328   15.753  ?   352.855   24.076  350.186   20.831  228.699   7.8485  227.998   6.8115 0.7003021 10.39210     ? 
1 1 1   13    7   31 o  118.170   6.2424   93.645   9.2821  ?    96.751   16.350   92.168   11.275  119.437   10.206  116.903   7.1907 2.533089 12.48480     ? 
1 1 1   13    7   32 o  131.077   5.4032  115.039   9.4098  ?   123.184   14.518  109.139   12.356  134.995   8.0182  127.158   7.2447 7.836739 10.80637     ? 
1 1 1   13    7   33 o  182.228   5.2932  223.370   12.829  ?   216.806   16.967  232.133   19.604  179.193   7.0594  185.264   7.8890 -6.070801 10.58640     ? 
1 1 1   13    7   34 f  270.943   5.3618  493.967   19.295  ?   477.677   25.385  516.257   29.693  265.826   7.1196  276.060   8.0191 -10.23364 10.72356     ? 
1 1 1   13    7   35 o   90.837   5.6515   56.047   6.8758  ?    53.449   9.8194   58.546   9.6312   88.735   8.2502   92.939   7.7261 -4.203743 11.30301     ? 
1 1 1   13    7   36 o   95.455   5.4886   61.952   7.0182  ?    59.415   10.033   64.382   9.8205   93.502   8.0002   97.407   7.5165 -3.905434 10.97729     ? 
1 1 1   13    7   37 o  115.886   7.7891   98.173   10.971  ?    77.982   18.985  108.296   13.442  105.629   13.400  126.144   7.9449 -20.51427 15.57813     ? 
1 1 1   13    7   38 o   88.253   6.9080   54.468   7.7190  ?    50.488   13.024   56.623   9.5836   85.344   11.378   91.162   7.8377 -5.818184 13.81600     ? 
1 1 1   13    7   39 o   83.025   7.0000   47.992   7.3941  ?    46.142   12.479   48.993   9.1790   81.392   11.430   84.658   8.0835 -3.266014 13.99998     ? 
1 1 1   13    7   40 o   32.849   9.0719   4.5221   5.7429  ?    2.4356   7.4607   7.5562   8.9968   29.167   11.953   36.531   13.650 -7.364073 18.14372     ? 
1 1 1   13    7   41 o   94.379   6.2372   61.422   7.8272  ?    62.021   10.441   60.654   11.826   95.075   8.1878   93.683   9.4113 1.392365 12.47448     ? 
1 1 1   13    7   42 o  125.312   6.1371  109.334   10.243  ?   101.810   15.052  115.821   13.978  120.995   9.2749  129.628   8.0393 -8.633064 12.27413     ? 
1 1 1   13    7   43 o  130.884   5.3298  117.910   9.3512  ?   116.472   13.404  119.275   13.053  130.041   7.6846  131.728   7.3875 -1.686752 10.65961     ? 
1 1 1   13    7   44 o  126.343   6.5549  111.899   10.557  ?   113.499   17.965  111.054   13.047  126.110   10.621  126.575   7.6851 -0.4648895 13.10973     ? 
1 1 1   13    7   45 f   45.516   8.9301   15.622   5.6805  ?    18.193   8.1739   13.221   7.8999   49.005   12.420   42.027   12.835 6.978184 17.86024     ? 
1 1 1   13    7   46 o  133.571   5.8555  123.708   10.401  ?   115.903   13.688  134.375   16.002  128.878   7.9181  138.264   8.6286 -9.386948 11.71105     ? 
1 1 1   13    7   47 o   34.817   8.2906   8.4100   4.7237  ?    11.757   6.7786   5.2502   6.5861   39.408   11.857   30.225   11.591 9.183048 16.58121     ? 
1 1 1   13    7   48 o   18.717   6.1595  -9.6715   4.1644  ?    0.8606   5.9809 -19.5819   5.8017   24.348   10.385   13.086   6.6262 11.26206 12.31905     ? 
1 1 1   13    7   49 o   27.952   8.1556   2.8201   5.0929  ?    6.1036   7.2232  -0.4259   7.1818   31.152   12.087   24.753   10.953 6.398993 16.31127     ? 
1 1 1   13    7   50 o   51.033   9.1135   21.591   6.2733  ?    18.429   8.6791   25.050   9.0780   46.761   13.239   55.305   12.528 -8.544140 18.22699     ? 
1 1 1   13    7   51 o   31.533   9.0649   6.0242   6.0189  ?    5.1041   8.8313   6.8224   8.2251   30.945   12.873   32.120   12.766 -1.175716 18.12977     ? 
1 1 1   13    7   52 o   26.522   8.1362  -1.1013   6.1375  ?    8.5838   8.3265 -12.6243   9.0822   32.813   12.906   20.231   9.9107 12.58261 16.27244     ? 
1 1 1   13    8    0 o  110.798   6.8162   84.601   9.8645  270.000   72.909   13.903   96.453   13.998  102.694   10.333  118.902   8.8916 -0.000000 0.000000  0.01 
1 1 1   13    8    1 o  452.082   5.8764  1373.89   35.260  200.400  1384.43   46.707  1359.92   53.765  454.137   7.6677  450.027   8.9071 4.110443 11.75284  0.98 
1 1 1   13    8    2 o  631.473   7.4785  2641.09   57.246  210.800  2592.01   67.451  2767.50  108.242  621.363   8.0931  641.583   12.578 -20.21948 14.95696  0.96 
1 1 1   13    8    3 o  192.871   5.6028  248.643   13.741   33.200  246.355   16.888  253.125   23.635  191.594   6.5717  194.148   9.0763 -2.553925 11.20562  0.80 
1 1 1   13    8    4 o  231.824   4.9954  359.508   15.416   12.600  351.266   20.476  370.294   23.425  228.777   6.6727  234.871   7.4357 -6.094040 9.990714  0.79 
1 1 1   13    8    5 o  187.197   4.9053  234.096   12.241  146.200  225.820   16.307  244.778   18.527  183.432   6.6279  190.963   7.2331 -7.531357 9.810534  0.81 
1 1 1   13    8    6 o  496.466   5.6595  1654.76   37.686   76.600  1662.81   53.528  1646.84   53.067  497.662   8.0191  495.269   7.9884 2.393311 11.31901  0.97 
1 1 1   13    8    7 o  779.939   7.2984  4085.47   76.332   92.500  4208.56  109.192  3967.83  106.748  791.428   10.286  768.450   10.357 22.97797 14.59684  0.98 
1 1 1   13    8    8 o  483.450   6.0381  1563.98   38.795   14.500  1529.88   51.243  1609.77   59.381  477.338   8.0036  489.562   9.0430 -12.22388 12.07619  0.91 
1 1 1   13    8    9 o  617.851   6.8368  2563.52   56.048  279.900  2572.43   85.857  2556.90   73.988  618.707   10.346  616.995   8.9403 1.712219 13.67351  0.97 
1 1 1   13    8   10 o  527.747   6.3020  1866.73   44.154   78.300  1843.29   58.247  1898.39   67.700  523.916   8.2887  531.578   9.4950 -7.661987 12.60390  0.96 
1 1 1   13    8   11 o  280.865   5.2020  529.362   19.397  233.400  527.940   25.648  531.264   29.648  280.445   6.8184  281.285   7.8583 -0.8395996 10.40397  0.93 
1 1 1   13    8   12 o  315.925   4.9234  669.991   20.863  225.100  675.908   29.573  664.130   29.435  317.314   6.9484  314.536   6.9771 2.778046 9.846842  0.73 
1 1 1   13    8   13 f  139.095   4.7477  129.906   8.8508  158.100  123.459   12.472  136.448   12.562  135.615   6.8566  142.576   6.5689 -6.961105 9.495424  0.70 
1 1 1   13    8   14 o  216.815   4.7148  315.731   13.686  355.800  340.576   19.476  291.497   19.235  225.252   6.4462  208.378   6.8820 16.87386 9.429527  0.83 
1 1 1   13    8   15 o  303.849   4.9059  619.876   19.994  282.700  614.552   28.273  625.202   28.277  302.542   6.9673  305.156   6.9086 -2.613129 9.811796  0.90 
1 1 1   13    8   16 o  228.786   4.7341  351.417   14.526  210.100  357.532   20.634  345.409   20.454  230.760   6.6665  226.811   6.7234 3.948349 9.468193  0.94 
1 1 1   13    8   17 o  293.198   4.8791  577.241   19.188  159.500  577.311   27.130  577.171   27.142  293.216   6.8981  293.180   6.9021 0.3591919E-01 9.758248  0.95 
1 1 1   13    8   18 o  129.465   5.6361  112.508   9.7832  272.000  116.737   14.054  108.533   13.627  131.824   7.9482  127.107   7.9930 4.717766 11.27223  0.70 
1 1 1   13    8   19 o  364.311   5.1385  891.526   25.109  139.200  901.339   35.604  881.816   35.415  366.307   7.2464  362.315   7.2874 3.992218 10.27702  0.97 
1 1 1   13    8   20 o  346.239   5.5252  808.183   25.366  350.800  823.309   33.612  788.170   38.662  350.072   7.1584  342.406   8.4183 7.665924 11.05034  0.94 
1 1 1   13    8   21 o  379.515   5.2090  967.725   26.514  176.200  952.786   37.417  982.791   37.576  376.570   7.4080  382.461   7.3249 -5.891418 10.41790  0.96 
1 1 1   13    8   22 o  122.297   5.4232  100.698   8.8297  127.600  101.886   11.827   99.202   13.272  123.131   7.1609  121.463   8.1465 1.668633 10.84637  0.43 
1 1 1   13    8   23 o  389.246   5.2554  1018.60   27.438   40.300  1016.30   38.822  1020.91   38.784  388.805   7.4443  389.688   7.4202 -0.8837585 10.51075  0.93 
1 1 1   13    8   24 o  273.265   5.6440  502.203   20.685  ?   492.199   29.047  512.496   29.462  270.502   8.0060  276.028   7.9576 -5.526062 11.28802     ? 
1 1 1   13    8   25 o  215.818   5.5994  313.450   16.208  ?   309.995   22.815  316.970   23.030  214.616   7.9258  217.019   7.9118 -2.402634 11.19885     ? 
1 1 1   13    8   26 o  194.564   5.5194  254.758   14.401  ?   261.005   20.596  248.782   20.143  196.898   7.7987  192.231   7.8124 4.667114 11.03872     ? 
1 1 1   13    8   27 o  195.687   5.5480  258.172   14.547  ?   248.925   20.784  267.052   20.367  192.226   8.0612  199.149   7.6248 -6.922897 11.09600     ? 
1 1 1   13    8   28 o  221.699   5.5597  331.581   16.505  ?   354.085   23.357  309.138   23.325  229.256   7.5959  214.142   8.1207 15.11356 11.11945     ? 
1 1 1   13    8   29 o  384.682   5.6854  999.615   29.037  ?   990.218   44.218  1006.74   38.502  382.921   8.6093  386.444   7.4280 -3.523407 11.37082     ? 
1 1 1   13    8   30 o  197.898   5.2241  264.437   13.727  ?   261.781   20.894  266.453   18.208  196.943   7.9098  198.854   6.8265 -1.910324 10.44820     ? 
1 1 1   13    8   31 o   87.724   5.5975   51.986   6.5852  ?    52.424   9.4111   51.565   9.2178   88.082   7.9657   87.366   7.8662 0.7168350 11.19505     ? 
1 1 1   13    8   32 o   67.933   7.0804   31.402   6.3185  ?    31.070   9.9677   31.624   8.1697   67.543   11.002   68.323   8.9149 -0.7793198 14.16085     ? 
1 1 1   13    8   33 o  279.514   4.9761  527.808   18.650  ?   510.708   26.269  545.188   26.483  274.924   7.1237  284.104   6.9498 -9.180206 9.952267     ? 
1 1 1   13    8   34 o   32.817   8.3805   5.8162   4.9842  ?    9.3505   6.6599   1.3162   7.5148   37.207   11.849   28.427   11.855 8.779739 16.76104     ? 
1 1 1   13    8   35 o   85.529   6.1070   49.769   6.9072  ?    49.819   10.700   49.733   9.0442   85.463   9.3340   85.596   7.8776 -0.1328201 12.21395     ? 
1 1 1   13    8   36 o   98.965   5.4594   66.545   7.2441  ?    66.348   10.382   66.732   10.112   98.803   7.8344   99.127   7.6056 -0.3239059 10.91887     ? 
1 1 1   13    8   37 f   88.233   5.6733   53.069   6.7076  ?    52.807   9.6888   53.310   9.2954   87.991   8.2093   88.475   7.8329 -0.4843292 11.34669     ? 
1 1 1   13    8   38 o  116.589   5.2709   92.725   8.2203  ?    85.738   11.699   99.539   11.553  112.165   7.7762  121.012   7.1176 -8.846947 10.54180     ? 
1 1 1   13    8   39 o   42.795   8.4250   12.284   5.2024  ?    19.471   8.0400   7.1076   6.8233   51.795   11.832   33.795   11.997 18.00070 16.85005     ? 
1 1 1   13    8   40 o  116.568   5.7232   92.506   8.8920  ?    89.304   11.843   96.644   13.463  114.369   7.7202  118.768   8.4509 -4.399025 11.44637     ? 
1 1 1   13    8   41 o   21.208   6.6509  -6.5756   4.4625  ?    2.7363   5.9968 -18.1311   6.6802   27.031   10.847   15.386   7.6991 11.64550 13.30179     ? 
1 1 1   13    8   42 o   46.236   8.9903   16.585   5.9454  ?    10.149   9.6766   20.488   7.5355   39.455   14.255   53.017   10.959 -13.56156 17.98052     ? 
1 1 1   13    8   43 o   67.111   7.4215   31.727   6.3729  ?    42.412   9.6374   23.423   8.4954   77.883   9.2255   56.339   11.628 21.54367 14.84294     ? 
1 1 1   13    8   44 o   93.522   6.7178   62.557   8.2076  ?    57.895   12.847   65.772   10.669   89.930   10.650   97.114   8.1905 -7.184303 13.43559     ? 
1 1 1   13    8   45 o   35.444   8.9042   8.4239   5.3249  ?    7.6868   7.7039   9.0982   7.3684   34.662   12.689   36.225   12.495 -1.563042 17.80850     ? 
1 1 1   13    8   46 o   57.931   8.6216   25.611   6.8303  ?    12.544   9.4120   40.149   9.9276   41.035   14.124   74.827   9.8914 -33.79246 17.24320     ? 
1 1 1   13    8   47 o   43.082   8.9383   14.598   5.6674  ?    10.311   8.6755   17.789   7.4854   37.943   13.521   48.222   11.694 -10.27933 17.87652     ? 
1 1 1   13    8   48 o   80.584   6.7851   46.842   7.2918  ?    50.551   11.048   43.979   9.7061   83.187   9.9014   77.981   9.2797 5.206223 13.57023     ? 
1 1 1   13    8   49 o  101.632   6.2312   74.696   8.4740  ?    81.374   12.479   68.981   11.544  105.848   8.7896   97.417   8.8347 8.431473 12.46233     ? 
1 1 1   13    8   50 o   24.989   7.6480  -0.6341   5.1080  ?   -7.2601   7.4656   5.1979   7.0040   20.528   9.7858   29.449   11.756 -8.921387 15.29599     ? 
1 1 1   13    8   51 o   32.987   9.0777   7.2885   5.7392  ?    11.408   9.0406   4.5078   7.4279   37.079   13.717   28.895   11.894 8.183569 18.15548     ? 
1 1 1   13    9    0 o  359.340   8.8172  872.187   39.856  270.000  875.983   48.774  864.560   69.142  360.828   10.096  357.851   14.459 -0.000000 0.000000  0.36 
1 1 1   13    9    1 o  543.138   6.8190  1981.58   49.676   46.600  1997.55   70.404  1965.74   70.103  545.319   9.6255  540.958   9.6615 4.361633 13.63798  0.97 
1 1 1   13    9    2 o  468.081   6.7857  1479.57   40.212  308.200  1495.78   49.448  1447.93   69.096  472.013   7.8103  464.148   11.099 7.864258 13.57132  0.90 
1 1 1   13    9    3 o  446.493   8.7182  1363.99   41.697   77.800  1379.96   46.739  1301.72   92.285  453.375   7.6860  439.611   15.651 13.76431 17.43636  0.98 
1 1 1   13    9    4 f  172.069   5.6339  199.119   12.282   64.900  199.797   15.085  197.787   21.154  172.536   6.5186  171.601   9.1909 0.9352264 11.26784  0.38 
1 1 1   13    9    5 o  373.500   6.1966  926.253   29.370  318.900  904.872   35.905  969.492   51.060  367.141   7.2912  379.859   10.021 -12.71796 12.39318  0.96 
1 1 1   13    9    6 o  443.520   5.8349  1320.21   34.389  328.700  1315.74   45.592  1326.10   52.376  442.688   7.6784  444.351   8.7878 -1.663239 11.66977  0.96 
1 1 1   13    9    7 o  369.797   5.5320  923.343   27.148  251.700  957.753   36.260  879.445   40.954  377.717   7.1570  361.877   8.4375 15.83975 11.06409  0.94 
1 1 1   13    9    8 o  308.572   5.2699  640.713   21.610  290.800  650.435   28.796  628.179   32.697  311.282   6.8970  305.863   7.9700 5.419342 10.53989  0.85 
1 1 1   13    9    9 o  335.517   5.4267  762.391   24.081   97.200  711.833   36.560  801.130   32.003  325.570   8.3722  345.464   6.9067 -19.89307 10.85340  0.97 
1 1 1   13    9   10 o  415.706   5.2967  1160.23   29.532  128.700  1142.90   41.675  1177.71   41.854  412.586   7.5308  418.826   7.4504 -6.240265 10.59342  0.96 
1 1 1   13    9   11 o  493.039   6.1280  1634.47   40.108  146.800  1645.18   53.143  1620.31   61.136  494.971   8.0046  491.106   9.2810 3.865051 12.25600  0.96 
1 1 1   13    9   12 o  360.064   7.5108  868.712   34.165   80.000  863.243   41.741  879.813   59.466  358.492   8.6809  361.636   12.259 -3.143890 15.02170  0.96 
1 1 1   13    9   13 o  426.421   5.7998  1223.01   32.828   23.300  1233.52   43.511  1209.11   50.019  428.599   7.5687  424.244   8.7900 4.354431 11.59958  0.98 
1 1 1   13    9   14 o  159.864   4.7278  171.607   10.136  299.400  168.355   14.355  174.841   14.314  158.352   6.7586  161.377   6.6129 -3.025284 9.455652  0.86 
1 1 1   13    9   15 o  442.407   5.8943  1317.94   34.596  340.200  1294.58   52.724  1335.61   45.846  438.893   8.9563  445.920   7.6651 -7.026764 11.78850  0.97 
1 1 1   13    9   16 o  264.805   4.8195  470.823   17.116  143.000  480.553   24.285  461.219   24.128  267.526   6.7677  262.085   6.8636 5.441223 9.639015  0.90 
1 1 1   13    9   17 o  141.998   5.1442  135.175   9.7336   26.700  133.362   13.000  137.488   14.685  140.927   6.8772  143.069   7.6523 -2.141953 10.28849  0.86 
1 1 1   13    9   18 o  185.910   5.1750  232.033   12.767   9.2000  233.223   19.553  231.147   16.857  186.304   7.8249  185.517   6.7744 0.7864075 10.34995  0.90 
1 1 1   13    9   19 o  388.889   5.2483  1016.14   27.373   4.1000  996.514   38.616  1035.97   38.807  385.108   7.4759  392.669   7.3682 -7.560577 10.49665  0.94 
1 1 1   13    9   20 o  260.841   5.6171  457.289   19.651  241.100  462.209   27.790  452.368   27.792  262.248   7.9006  259.435   7.9868 2.813110 11.23421  0.93 
1 1 1   13    9   21 o  435.046   5.8841  1270.37   33.977   56.700  1256.65   44.811  1288.93   52.113  432.369   7.7269  437.724   8.8761 -5.355408 11.76815  0.94 
1 1 1   13    9   22 o  410.246   5.3338  1131.55   29.349  261.800  1122.27   41.486  1140.85   41.526  408.559   7.5704  411.934   7.5157 -3.374817 10.66755  0.94 
1 1 1   13    9   23 o  183.970   5.1766  227.391   12.662  106.200  226.393   16.815  228.698   19.244  183.534   6.8305  184.407   7.7802 -0.8732605 10.35317  0.87 
1 1 1   13    9   24 o  362.511   6.2975  885.562   28.964  ?   886.467   35.609  883.792   49.789  363.039   7.3127  361.983   10.255 1.055603 12.59500     ? 
1 1 1   13    9   25 o   54.756   7.6584   20.849   5.4942  ?    12.878   7.5758   29.693   7.9797   43.138   12.420   66.374   8.9633 -23.23625 15.31687     ? 
1 1 1   13    9   26 o  203.278   6.0283  281.553   15.336  ?   269.839   26.791  287.263   18.703  199.912   9.9914  206.644   6.7478 -6.732025 12.05659     ? 
1 1 1   13    9   27 o  223.342   5.2130  337.305   15.424  ?   326.561   23.540  345.388   20.417  220.135   7.9723  226.549   6.7189 -6.414474 10.42601     ? 
1 1 1   13    9   28 o  105.297   6.0530   75.170   8.5028  ?    83.493   11.965   66.680   12.085  111.252   8.0183   99.341   9.0700 11.91128 12.10608     ? 
1 1 1   13    9   29 o  100.062   6.2135   67.652   8.3359  ?    67.965   11.973   67.358   11.613  100.276   8.9020   99.847   8.6709 0.4291763 12.42700     ? 
1 1 1   13    9   30 o   33.002   7.6721   6.2090   4.3839  ?    0.3960   6.3461   11.515   6.0631   25.519   10.783   40.484   10.916 -14.96501 15.34422     ? 
1 1 1   13    9   31 o  132.194   5.0614  118.319   8.9286  ?   104.501   12.615  132.191   12.639  124.387   7.5611  140.002   6.7307 -15.61506 10.12287     ? 
1 1 1   13    9   32 o  220.358   5.2970  330.345   15.443  ?   314.122   23.544  342.595   20.460  215.421   8.1483  225.295   6.7705 -9.873825 10.59407     ? 
1 1 1   13    9   33 o   40.069   8.3750   11.182   4.8123  ?    11.391   6.9326   10.988   6.6853   40.423   11.952   39.716   11.735 0.7071571 16.74996     ? 
1 1 1   13    9   34 o  222.995   6.2187  333.363   18.328  ?   311.738   23.667  365.760   28.969  214.281   8.2346  231.709   9.3210 -17.42807 12.43741     ? 
1 1 1   13    9   35 o  138.142   5.0264  129.428   9.3062  ?   126.385   13.323  132.327   13.004  136.521   7.2760  139.763   6.9369 -3.242264 10.05289     ? 
1 1 1   13    9   36 o  127.740   5.1914  110.880   8.8638  ?   123.141   12.680   99.163   12.396  134.719   7.0171  120.761   7.6528 13.95767 10.38287     ? 
1 1 1   13    9   37 o  117.869   7.7668   96.556   12.109  ?    93.019   18.525   99.194   16.000  115.650   11.942  120.089   9.9335 -4.439430 15.53356     ? 
1 1 1   13    9   38 o  142.365   5.0782  137.933   9.6918  ?   144.415   13.848  131.711   13.568  145.669   7.0877  139.061   7.2744 6.608627 10.15644     ? 
1 1 1   13    9   39 o  125.665   5.6423  107.987   9.4380  ?   108.381   12.613  107.486   14.226  126.075   7.4589  125.256   8.4679 0.8190384 11.28451     ? 
1 1 1   13    9   40 o  112.618   6.8056   88.287   10.126  ?    91.414   13.375   84.090   15.498  115.299   8.6485  109.938   10.510 5.361069 13.61119     ? 
1 1 1   13    9   41 o   58.518   9.2726   25.553   7.0976  ?    27.131   9.8229   23.830   10.267   60.674   12.487   56.362   13.712 4.311844 18.54522     ? 
1 1 1   13    9   42 o   74.054   7.8090   36.358   7.4248  ?    47.709   13.007   30.871   9.0426   81.790   11.857   66.319   10.166 15.47137 15.61806     ? 
1 1 1   13    9   43 o   27.594   7.8888   2.1973   4.7917  ?   -2.6893   7.2772   5.9375   6.3666   23.948   10.781   31.239   11.520 -7.291164 15.77763     ? 
1 1 1   13    9   44 o   41.567   9.3846   12.855   5.8503  ?    12.328   9.2638   13.205   7.5453   41.168   14.016   41.966   12.483 -0.7987709 18.76916     ? 
1 1 1   13    9   45 o   90.339   6.0615   57.804   7.2529  ?    49.176   10.465   65.780   10.061   83.409   9.3539   97.269   7.7120 -13.85987 12.12307     ? 
1 1 1   13    9   46 f   29.712   8.3431   4.2248   4.9447  ?    3.0528   6.6049   5.7192   7.4583   27.711   11.289   31.712   12.288 -4.001236 16.68617     ? 
1 1 1   13    9   47 o   74.946   7.1005   40.137   6.5076  ?    61.775   9.9676   24.063   8.5912   93.738   7.9278   56.155   11.782 37.58334 14.20090     ? 
1 1 1   13    9   48 o   81.921   6.4927   48.855   7.0971  ?    50.215   10.638   47.763   9.5275   82.639   9.5970   81.203   8.7475 1.436577 12.98540     ? 
1 1 1   13    9   49 o   43.913   9.0097   15.751   5.6248  ?    17.741   8.2253   14.003   7.7091   46.414   12.798   41.411   12.685 5.002941 18.01941     ? 
1 1 1   13    9   50 o   37.534   8.5576   10.767   5.5975  ?    2.5489   8.0779   18.359   7.7636   27.991   12.007   47.076   12.197 -19.08573 17.11529     ? 
1 1 1   13    9   51 o   28.623   8.6180   3.8989   5.6247  ?    4.9338   9.3286   3.3077   7.0506   30.341   12.956   26.906   11.367 3.435162 17.23609     ? 
1 1 1   13   10    0 o   53.656   9.7748   22.787   6.0844  270.000   24.972   8.7357   20.728   8.4794   56.982   13.131   50.329   14.484 0.000000 0.000000  0.08 
1 1 1   13   10    1 o  171.182   4.9538  196.901   11.303  105.600  198.507   15.193  194.911   16.915  171.973   6.5865  170.390   7.4014 1.583389 9.907699  0.68 
1 1 1   13   10    2 o  598.002   6.7096  2400.40   53.191   40.200  2415.62   81.816  2389.25   70.003  599.566   10.174  596.438   8.7504 3.128174 13.41915  0.98 
1 1 1   13   10    3 o  198.604   4.5991  265.060   12.236  254.600  255.615   17.534  274.028   17.084  195.145   6.6987  202.061   6.3036 -6.916000 9.198291  0.82 
1 1 1   13   10    4 o  288.892   4.7889  560.109   18.554  192.700  565.959   26.511  554.493   25.975  290.369   6.8070  287.415   6.7378 2.953949 9.577779  0.87 
1 1 1   13   10    5 o  160.630   4.9829  174.328   10.639  357.500  183.155   14.345  163.538   15.860  165.190   6.4742  156.070   7.5764 9.120514 9.965806  0.82 
1 1 1   13   10    6 o  322.436   5.3169  700.484   22.781   61.700  717.514   30.431  678.771   34.360  326.937   6.9394  317.936   8.0574 9.001068 10.63380  0.84 
1 1 1   13   10    7 o  259.150   4.7168  450.707   16.392  322.800  454.876   23.451  446.723   22.922  260.320   6.7163  257.979   6.6245 2.340302 9.433578  0.92 
1 1 1   13   10    8 o  418.593   5.2972  1176.19   29.739  249.100  1194.76   42.408  1158.22   41.714  421.843   7.4950  415.342   7.4878 6.501373 10.59442  0.96 
1 1 1   13   10    9 o  219.210   5.6805  322.239   15.793   50.900  324.060   27.229  321.316   19.386  219.630   9.2431  218.790   6.6061 0.8397064 11.36110  0.60 
1 1 1   13   10   10 o  379.480   5.5745  965.627   28.067  259.000  976.398   43.082  957.685   36.996  381.282   8.4242  377.679   7.3030 3.602142 11.14904  0.97 
1 1 1   13   10   11 o  555.805   6.4763  2070.65   47.765  136.500  2108.78   73.403  2042.64   62.905  560.163   9.7695  551.448   8.5046 8.715393 12.95265  0.92 
1 1 1   13   10   12 o  810.060   8.1200  4425.43   87.350  142.800  4494.83  116.164  4335.13  132.507  817.575   10.593  802.544   12.310 15.03101 16.24005  0.99 
1 1 1   13   10   13 o  655.783   7.0861  2888.69   61.690  103.200  2871.29   81.493  2912.04   94.411  653.592   9.2958  657.975   10.698 -4.383728 14.17220  0.97 
1 1 1   13   10   14 o  432.189   5.8421  1257.14   33.510  293.600  1270.56   44.419  1239.41   51.050  434.930   7.6143  429.449   8.8625 5.480988 11.68425  0.98 
1 1 1   13   10   15 o  564.662   6.5431  2148.19   49.078  196.500  2181.71   65.322  2104.73   74.369  569.824   8.5466  559.500   9.9099 10.32471 13.08627  0.95 
1 1 1   13   10   16 f  636.379   6.9916  2723.20   59.039  100.600  2724.81   90.350  2722.00   77.994  636.417   10.584  636.341   9.1379 0.7592773E-01 13.98313  0.99 
1 1 1   13   10   17 o  100.998   5.2631   68.586   7.1240   0.7000   66.124   10.143   70.984   10.008   99.203   7.6228  102.793   7.2589 -3.590012 10.52611  0.87 
1 1 1   13   10   18 o  131.725   5.4167  117.393   9.4223  121.600  111.755   14.471  121.542   12.414  128.936   8.3678  134.515   6.8807 -5.578735 10.83342  0.91 
1 1 1   13   10   19 o  337.888   5.8309  767.762   26.415  321.700  744.297   37.454  790.982   37.258  332.736   8.3922  343.041   8.0975 -10.30533 11.66184  0.89 
1 1 1   13   10   20 o   94.452   5.4557   60.001   6.8998  313.700   64.542   9.8177   55.569   9.6989   97.992   7.4695   90.912   7.9538 7.080231 10.91132  0.78 
1 1 1   13   10   21 o  417.840   5.8495  1178.89   32.418  334.100  1206.37   43.051  1142.88   49.269  423.588   7.5773  412.091   8.9136 11.49686 11.69903  0.92 
1 1 1   13   10   22 o  290.952   5.9703  570.275   22.080  337.800  571.737   27.209  567.455   37.786  291.652   6.9553  290.251   9.7058 1.401123 11.94069  0.88 
1 1 1   13   10   23 o  267.426   5.9327  484.356   20.160  ?   490.716   24.904  472.263   34.340  270.155   6.8727  264.696   9.6723 5.459137 11.86539     ? 
1 1 1   13   10   24 o  203.576   5.1162  277.646   13.885  ?   268.637   18.512  289.233   20.994  199.846   6.9061  207.306   7.5503 -7.459763 10.23234     ? 
1 1 1   13   10   25 o  151.198   6.1656  154.330   12.217  ?   153.008   19.426  155.196   15.714  150.578   9.6181  151.818   7.7170 -1.240189 12.33125     ? 
1 1 1   13   10   26 o   66.194   8.4443   33.316   6.7069  ?    21.938   11.260   39.573   8.3498   55.760   14.806   76.629   8.1238 -20.86847 16.88860     ? 
1 1 1   13   10   27 o  566.478   6.6359  2168.18   49.866  ?   2173.61   76.422  2164.15   65.805  566.772   10.053  566.183   8.6651 0.5887451 13.27188     ? 
1 1 1   13   10   28 o  270.066   4.9245  491.458   17.838  ?   490.111   25.306  492.788   25.148  269.692   6.9958  270.439   6.9328 -0.7471008 9.849096     ? 
1 1 1   13   10   29 o  150.667   5.6212  153.342   11.349  ?   161.660   16.107  145.141   15.994  154.750   7.7601  146.583   8.1348 8.166550 11.24249     ? 
1 1 1   13   10   30 o   90.816   5.5483   55.651   6.7515  ?    59.308   9.7359   52.263   9.3708   93.695   7.7471   87.937   7.9447 5.757271 11.09667     ? 
1 1 1   13   10   31 o   97.871   5.3619   64.802   7.0282  ?    63.274   10.148   66.211   9.7431   96.737   7.8209   99.005   7.3370 -2.267548 10.72372     ? 
1 1 1   13   10   32 o  205.248   5.2821  285.970   14.324  ?   278.866   22.109  291.108   18.804  202.883   8.1244  207.613   6.7525 -4.729965 10.56415     ? 
1 1 1   13   10   33 o   38.581   8.1130   10.338   4.5910  ?    7.7382   6.6373   12.724   6.3571   34.823   11.864   42.339   11.069 -7.516724 16.22605     ? 
1 1 1   13   10   34 o   96.745   5.9358   64.103   7.5726  ?    66.291   9.9467   61.087   11.679   98.860   7.5013   94.631   9.2015 4.228386 11.87165     ? 
1 1 1   13   10   35 o   85.205   5.9914   50.160   6.6537  ?    36.380   9.3165   64.505   9.5059   72.913   9.5263   97.497   7.2691 -24.58339 11.98287     ? 
1 1 1   13   10   36 o   77.384   6.0169   40.884   6.2422  ?    41.562   8.9952   40.254   8.6695   77.988   8.5992   76.780   8.4183 1.207596 12.03386     ? 
1 1 1   13   10   37 o  136.233   5.0911  126.315   9.2937  ?   120.115   13.159  132.485   13.127  132.846   7.3852  139.620   7.0097 -6.774704 10.18223     ? 
1 1 1   13   10   38 o   58.381   7.4347   24.499   5.5814  ?    17.872   7.9301   31.005   7.8568   49.563   12.046   67.199   8.7168 -17.63596 14.86942     ? 
1 1 1   13   10   39 o  153.945   5.4339  159.817   11.136  ?   146.163   14.688  178.274   17.077  146.379   7.4811  161.511   7.8830 -15.13164 10.86778     ? 
1 1 1   13   10   40 o   32.169   8.6444   5.5842   5.1447  ?    4.7537   7.7313   6.2443   6.8923   31.781   12.456   32.557   11.989 -0.7766304 17.28873     ? 
1 1 1   13   10   41 o   48.734   9.0210   17.565   5.8510  ?    18.029   9.4767   17.279   7.4379   49.036   13.817   48.432   11.602 0.6036263 18.04207     ? 
1 1 1   13   10   42 o   52.509   8.8976   20.668   6.1990  ?    22.837   8.8218   18.553   8.7126   55.382   12.205   49.636   12.950 5.745327 17.79516     ? 
1 1 1   13   10   43 o   79.278   6.3453   44.181   6.7422  ?    46.145   9.5467   42.228   9.5232   81.115   8.7746   77.441   9.1682 3.673828 12.69056     ? 
1 1 1   13   10   44 o   24.860   7.6486  -0.3423   4.7703  ?   -2.8607   7.5695   1.3167   6.1438   24.316   10.966   25.403   10.665 -1.087101 15.29717     ? 
1 1 1   13   10   45 o   29.480   7.9832   4.2556   4.5678  ?    7.8620   6.6543   1.0420   6.2814   33.788   11.862   25.173   10.687 8.615093 15.96640     ? 
1 1 1   13   10   46 o   33.848   8.6405   7.3166   4.9752  ?    5.3735   6.4142   10.251   7.8824   30.182   11.471   37.513   12.925 -7.331045 17.28097     ? 
1 1 1   13   10   47 o   33.374   8.5021   7.4794   5.1493  ?    2.6761   7.9276   10.985   6.7724   28.839   12.112   37.909   11.935 -9.070391 17.00418     ? 
1 1 1   13   10   48 o   29.562   8.1310   4.5670   4.7760  ?    8.4708   7.0413   1.2405   6.4998   33.957   12.173   25.168   10.783 8.788536 16.26195     ? 
1 1 1   13   10   49 o   30.693   8.4782   5.7277   5.1836  ?    8.9838   7.4137   2.6132   7.2506   34.250   12.461   27.136   11.499 7.114092 16.95646     ? 
1 1 1   13   10   50 o   42.839   9.2081   15.712   5.7615  ?    15.436   8.2650   15.973   8.0359   42.403   13.158   43.276   12.885 -0.8736992 18.41616     ? 
1 1 1   13   10   51 o   27.574   8.1448   4.1565   5.0868  ?    1.8456   7.8726   5.8128   6.6650   26.241   11.546   28.907   11.490 -2.665833 16.28951     ? 
1 1 1   13   11    0 o  442.589   7.6519  1317.48   45.362  270.000  1334.81   64.394  1300.41   63.912  445.486   10.791  439.691   10.852 -0.000000 0.000000  1.00 
1 1 1   13   11    1 o  666.997   6.8214  2996.70   59.149   57.800  3020.49   75.094  2957.80   96.008  670.648   8.3480  663.347   10.790 7.300903 13.64273  0.98 
1 1 1   13   11    2 o  248.193   5.1046  414.579   16.715   54.600  407.675   25.992  419.449   21.828  246.402   7.8644  249.983   6.5100 -3.580673 10.20928  0.76 
1 1 1   13   11    3 o  328.398   5.3281  720.907   23.167  293.300  743.388   36.001  705.018   30.265  332.722   8.0669  324.074   6.9627 8.647369 10.65616  0.94 
1 1 1   13   11    4 o  429.559   5.7737  1234.76   32.857  291.700  1266.49   50.888  1212.07   43.030  434.234   8.7370  424.884   7.5504 9.349579 11.54750  0.95 
1 1 1   13   11    5 o  272.117   4.7543  497.570   17.334  113.800  475.896   24.682  518.662   24.349  266.257   6.9114  277.977   6.5304 -11.72052 9.508585  0.91 
1 1 1   13   11    6 o  306.934   5.6106  633.160   23.059   37.400  588.867   32.524  677.929   32.698  296.118   8.1887  317.750   7.6721 -21.63123 11.22121  0.50 
1 1 1   13   11    7 o  305.424   4.9088  624.770   20.035   10.400  704.253   29.062  552.787   27.657  323.903   6.6895  286.945   7.1860 36.95810 9.817691  0.62 
1 1 1   13   11    8 o  567.853   6.0432  2165.61   46.025  125.500  2196.32   65.577  2135.79   64.612  571.820   8.5500  563.886   8.5428 7.934265 12.08642  0.96 
1 1 1   13   11    9 o  110.450   5.8681   83.437   8.0506   88.300   77.911   14.167   86.072   9.7836  107.666   9.8105  113.235   6.4416 -5.568764 11.73624  0.77 
1 1 1   13   11   10 o  135.052   4.8974  120.507   8.5724   83.800  129.912   14.307  115.238   10.707  139.080   7.6692  131.025   6.0926 8.054993 9.794715  0.78 
1 1 1   13   11   11 o  381.932   5.5601  980.021   28.203   28.800  978.711   42.993  981.011   37.365  381.665   8.3984  382.200   7.2888 -0.5346680 11.12019  0.97 
1 1 1   13   11   12 o  211.006   5.4403  300.134   15.322   99.200  266.762   21.718  333.203   21.619  199.268   8.1257  222.745   7.2360 -23.47694 10.88058  0.56 
1 1 1   13   11   13 o  153.142   5.1822  159.102   10.460  166.200  148.000   16.051  167.297   13.790  148.429   8.0624  157.855   6.5130 -9.426285 10.36444  0.74 
1 1 1   13   11   14 o  227.945   4.7369  348.878   14.482  151.700  352.575   20.523  345.210   20.440  229.149   6.6771  226.741   6.7209 2.407883 9.473863  0.93 
1 1 1   13   11   15 o  235.870   5.2137  377.202   16.239  164.800  396.250   21.495  351.878   24.784  242.910   6.5973  228.830   8.0749 14.08058 10.42732  0.93 
1 1 1   13   11   16 o  695.278   6.8137  3252.14   63.542  182.100  3261.13   89.987  3243.20   89.738  696.237   9.6361  694.320   9.6360 1.916748 13.62738  0.98 
1 1 1   13   11   17 o  443.765   5.9112  1320.86   34.804   34.300  1343.42   53.494  1304.30   45.831  446.970   8.9228  440.559   7.7558 6.411469 11.82238  0.93 
1 1 1   13   11   18 o  141.215   5.5604  134.469   10.489  325.800  121.276   14.902  147.424   14.767  134.311   8.2718  148.118   7.4330 -13.80750 11.12083  0.90 
1 1 1   13   11   19 o  408.191   5.7601  1117.57   31.203   15.400  1140.49   47.952  1100.74   41.092  411.735   8.6830  404.647   7.5710 7.087738 11.52017  0.85 
1 1 1   13   11   20 o  221.335   4.8008  329.207   14.247   39.800  341.586   20.250  317.074   20.048  225.461   6.6961  217.209   6.8813 8.251953 9.601554  0.77 
1 1 1   13   11   21 o  378.114   8.0300  941.363   32.912  ?   925.573   36.787  1004.68   73.666  371.021   7.3922  385.207   14.258 -14.18579 16.06009     ? 
1 1 1   13   11   22 f  320.758   6.0894  694.763   24.811  ?   698.927   30.581  686.743   42.441  322.381   7.0722  319.134   9.9149 3.246582 12.17877     ? 
1 1 1   13   11   23 o  347.941   5.1101  814.555   23.848  ?   812.725   33.777  816.374   33.677  347.549   7.2457  348.334   7.2079 -0.7852478 10.22027     ? 
1 1 1   13   11   24 o  152.880   6.1419  157.029   12.288  ?   159.878   19.748  155.229   15.697  153.926   9.5650  151.835   7.7074 2.091003 12.28388     ? 
1 1 1   13   11   25 o  353.330   6.2517  835.772   27.973  ?   861.271   48.640  823.171   34.193  357.001   10.158  349.659   7.2908 7.342224 12.50347     ? 
1 1 1   13   11   26 o  247.398   4.8603  412.094   16.126  ?   418.293   23.016  406.117   22.601  249.224   6.8853  245.573   6.8617 3.650452 9.720584     ? 
1 1 1   13   11   27 o  174.684   5.2925  205.468   12.228  ?   207.458   18.979  204.057   15.989  175.330   8.0703  174.039   6.8493 1.290909 10.58502     ? 
1 1 1   13   11   28 o  294.388   5.4010  585.754   21.070  ?   578.874   32.300  590.851   27.799  292.735   8.2262  296.042   7.0009 -3.306915 10.80198     ? 
1 1 1   13   11   29 o  164.204   4.8811  182.062   10.739  ?   173.947   15.282  189.979   15.094  160.559   7.0959  167.850   6.7043 -7.290894 9.762166     ? 
1 1 1   13   11   30 f  186.618   5.1931  233.756   12.902  ?   223.981   17.086  246.724   19.681  182.168   6.9929  191.068   7.6794 -8.899750 10.38623     ? 
1 1 1   13   11   31 o  156.607   5.2700  165.355   10.942  ?   169.129   16.885  162.622   14.366  158.051   7.9649  155.163   6.9029 2.887482 10.53993     ? 
1 1 1   13   11   32 f  100.627   5.7273   67.923   7.6190  ?    72.855   11.990   64.583   9.8671  103.584   8.6300   97.670   7.5319 5.914650 11.45455     ? 
1 1 1   13   11   33 o  184.053   4.8760  229.390   12.032  ?   221.775   17.046  236.951   16.985  180.976   7.0222  187.129   6.7670 -6.153610 9.752075     ? 
1 1 1   13   11   34 o  141.798   5.4561  135.657   10.289  ?   129.824   13.573  143.538   15.776  138.330   7.3155  145.265   8.0970 -6.934967 10.91224     ? 
1 1 1   13   11   35 o   81.154   5.7971   45.226   6.2443  ?    37.946   8.8519   52.438   8.8098   74.495   8.8591   87.814   7.4796 -13.31979 11.59426     ? 
1 1 1   13   11   36 o  162.087   4.9212  178.523   10.689  ?   169.236   15.087  187.884   15.146  157.803   7.1278  166.372   6.7874 -8.569107 9.842480     ? 
1 1 1   13   11   37 o  101.794   5.4817   71.288   7.4019  ?    59.437   10.481   83.079   10.455   93.134   8.3903  110.454   7.0567 -17.31995 10.96332     ? 
1 1 1   13   11   38 o  103.421   5.9137   73.932   8.0828  ?    78.241   10.761   68.353   12.244  107.121   7.4893   99.721   9.1540 7.400459 11.82736     ? 
1 1 1   13   11   39 o   98.651   6.0484   67.975   7.8755  ?    76.835   10.757   57.741   11.561  105.956   7.5691   91.346   9.4362 14.61024 12.09686     ? 
1 1 1   13   11   40 o   80.288   7.5381   45.957   7.4423  ?    43.725   13.304   46.973   8.9783   78.055   12.708   82.520   8.1117 -4.464874 15.07612     ? 
1 1 1   13   11   41 o   32.741   9.3140   5.2179   5.4690  ?   -2.9639   13.560   6.8074   5.9767   33.207   14.850   32.275   11.247 0.9317513 18.62807     ? 
1 1 1   13   11   42 o   45.317   8.7084   15.993   5.6678  ?    20.396   7.4273   9.8540   8.7699   52.572   10.891   38.062   13.591 14.50996 17.41678     ? 
1 1 1   13   11   43 o   28.727   7.7204   2.6230   4.5351  ?    9.0746   6.6932  -2.8531   6.1664   35.787   11.914   21.667   9.8227 14.12081 15.44087     ? 
1 1 1   13   11   44 o   61.773   8.2838   28.876   6.5130  ?    25.072   10.259   31.445   8.4296   56.913   13.621   66.633   9.4318 -9.719452 16.56766     ? 
1 1 1   13   11   45 o   52.961   8.4719   21.524   5.8641  ?    20.669   8.6715   22.244   7.9602   51.641   12.625   54.282   11.301 -2.641071 16.94384     ? 
1 1 1   13   11   46 o   48.266   14.587   14.476   16.643  ?    10.154   22.214   20.008   25.129   45.267   19.666   51.264   21.549 -5.997410 29.17351     ? 
1 1 1   13   11   47 o   73.837   6.8478   40.593   6.6779  ?    36.132   9.9197   44.290   9.0307   69.386   10.659   78.287   8.6001 -8.901024 13.69555     ? 
1 1 1   13   11   48 o   31.701   8.5818   6.6907   5.1069  ?    5.7398   7.6555   7.4532   6.8550   31.001   12.317   32.401   11.953 -1.400724 17.16351     ? 
1 1 1   13   11   49 f   35.708   8.0153   8.6552   5.2580  ?   -1.1687   7.5055   18.123   7.3683   24.311   10.946   47.104   11.712 -22.79326 16.03065     ? 
1 1 1   13   11   50 o   41.663   9.1124   15.392   5.6169  ?    14.765   8.1427   15.962   7.7582   40.698   13.117   42.628   12.653 -1.929462 18.22488     ? 
1 1 1   13   12    0 f   73.980   8.1835   39.523   7.3409  270.000   32.552   10.238   46.900   10.532   66.154   12.959   81.806   9.9975 0.000000 0.000000  0.73 
1 1 1   13   12    1 o  249.850   4.7828  413.765   15.625  275.100  396.544   19.799  442.196   25.440  243.069   6.0729  256.632   7.3907 -13.56259 9.565678  0.74 
1 1 1   13   12    2 o  304.223   4.8495  621.195   19.786  110.500  628.039   28.271  614.625   27.700  305.863   6.8911  302.582   6.8251 3.280914 9.698970  0.86 
1 1 1   13   12    3 o  620.191   6.8350  2583.14   56.235   58.600  2595.64   86.233  2573.88   74.178  621.406   10.346  618.976   8.9347 2.429626 13.66996  0.97 
1 1 1   13   12    4 o  314.353   5.2941  660.449   22.019   96.600  681.870   34.314  645.455   28.708  318.637   8.0288  310.069   6.9028 8.567932 10.58821  0.95 
1 1 1   13   12    5 f  265.929   4.7510  474.113   16.930   56.800  504.749   24.400  445.676   23.508  274.205   6.6344  257.653   6.8024 16.55127 9.501980  0.85 
1 1 1   13   12    6 o  650.594   7.0543  2856.71   60.889  303.700  2763.62   92.387  2928.20   80.960  641.065   10.745  660.124   9.1437 -19.05859 14.10857  0.98 
1 1 1   13   12    7 o  302.197   5.2045  608.930   20.954  195.100  578.264   27.792  649.323   31.897  293.459   7.0608  310.934   7.6482 -17.47498 10.40907  0.82 
1 1 1   13   12    8 o  104.182   4.8604   72.365   6.7654  303.300   81.616   10.029   64.639   9.1651  110.251   6.7817   98.114   6.9644 12.13705 9.720788  0.51 
1 1 1   13   12    9 o  192.988   5.0306  252.411   12.786  221.500  237.023   19.731  263.550   16.787  187.844   7.8311  198.132   6.3169 -10.28859 10.06124  0.90 
1 1 1   13   12   10 o  468.429   5.7499  1477.47   34.910  176.500  1460.93   57.116  1487.34   44.107  466.225   9.1336  470.633   6.9872 -4.407959 11.49971  0.94 
1 1 1   13   12   11 f  149.893   5.0832  152.506   10.080  304.500  139.188   15.165  163.047   13.492  143.948   7.8545  155.839   6.4546 -11.89012 10.16636  0.55 
1 1 1   13   12   12 o  391.386   5.2099  1028.84   27.350  304.300  1025.57   38.687  1032.11   38.671  390.763   7.3812  392.010   7.3546 -1.247650 10.41982  0.88 
1 1 1   13   12   13 o  505.485   6.2325  1715.21   41.799  267.700  1734.41   64.161  1701.05   55.094  507.854   9.4191  503.115   8.1642 4.738647 12.46492  0.97 
1 1 1   13   12   14 f  334.774   5.4127  750.284   24.052   94.300  772.115   37.003  734.313   31.650  338.932   8.1395  330.615   7.1371 8.316315 10.82546  0.87 
1 1 1   13   12   15 f  302.660   5.2967  615.095   21.305   93.900  618.430   32.441  612.565   28.251  303.343   7.9733  301.977   6.9747 1.365997 10.59343  0.93 
1 1 1   13   12   16 o  216.845   5.7863  315.991   15.930  355.100  315.807   19.590  316.348   27.371  216.833   6.7358  216.857   9.4102 -0.2429199E-01 11.57252  0.88 
1 1 1   13   12   17 o  314.862   4.9668  666.128   20.976   54.900  670.757   29.722  661.535   29.607  315.952   7.0134  313.771   7.0350 2.181274 9.933684  0.85 
1 1 1   13   12   18 o  448.118   5.4870  1350.27   32.979  220.200  1338.39   46.634  1362.16   46.645  446.141   7.7930  450.094   7.7264 -3.953552 10.97401  0.94 
1 1 1   13   12   19 o  245.949   6.1350  407.046   19.960  300.600  407.015   26.149  407.089   30.895  246.007   7.9249  245.892   9.3675 0.1148682 12.27003  0.94 
1 1 1   13   12   20 o  317.142   6.0453  677.568   24.391  ?   678.878   30.080  675.054   41.678  317.772   7.0574  316.513   9.8172 1.258789 12.09066     ? 
1 1 1   13   12   21 o  195.179   5.7871  255.279   14.362  ?   252.767   17.649  260.202   24.708  193.882   6.7869  196.476   9.3755 -2.594406 11.57420     ? 
1 1 1   13   12   22 o  278.017   4.8900  519.898   18.234  ?   523.756   25.943  516.131   25.634  279.034   6.9317  276.999   6.8993 2.034515 9.780048     ? 
1 1 1   13   12   23 o  135.531   5.9161  122.661   10.227  ?   127.368   17.555  120.243   12.583  137.386   9.5263  133.676   7.0177 3.709900 11.83213     ? 
1 1 1   13   12   24 o  164.127   5.7263  177.726   12.017  ?   194.057   20.744  169.477   14.744  169.574   9.1202  158.680   6.9272 10.89369 11.45265     ? 
1 1 1   13   12   25 o  196.604   5.5150  260.347   14.535  ?   270.057   20.970  251.368   20.166  200.127   7.8119  193.081   7.7867 7.045486 11.02993     ? 
1 1 1   13   12   26 f  293.837   5.3462  580.217   20.832  ?   595.510   32.144  569.142   27.354  297.052   8.0676  290.623   7.0173 6.429321 10.69249     ? 
1 1 1   13   12   27 o  189.574   4.8020  242.274   12.207  ?   238.584   17.384  245.864   17.144  188.136   6.8890  191.012   6.6917 -2.876007 9.604014     ? 
1 1 1   13   12   28 o  160.467   5.3328  175.728   11.249  ?   163.698   17.407  184.355   14.741  155.578   8.3416  165.355   6.6464 -9.777420 10.66569     ? 
1 1 1   13   12   29 o   45.440   7.3605   15.055   4.7597  ?    6.0879   7.0502   22.564   6.4520   33.136   12.137   57.745   8.3303 -24.60890 14.72108     ? 
1 1 1   13   12   30 o   89.270   6.7512   52.921   7.9844  ?    65.672   12.353   43.771   10.464   98.316   9.3676   80.225   9.7243 18.09112 13.50234     ? 
1 1 1   13   12   31 o   28.247   6.5866   1.3637   3.8106  ?    11.052   5.5729  -7.1440   5.2222   39.531   10.378   16.963   8.1133 22.56864 13.17316     ? 
1 1 1   13   12   32 o   46.510   8.1627   14.654   5.0583  ?    20.571   8.0613   10.812   6.4964   53.727   11.531   39.292   11.556 14.43454 16.32535     ? 
1 1 1   13   12   33 o  175.619   4.8416  208.893   11.403  ?   213.696   16.206  204.183   16.048  177.629   6.8020  173.608   6.8917 4.021194 9.683120     ? 
1 1 1   13   12   34 o  170.627   5.3117  194.537   12.039  ?   174.049   15.747  223.357   18.677  160.054   7.3352  181.200   7.6845 -21.14555 10.62337     ? 
1 1 1   13   12   35 o  152.505   4.9791  158.118   10.175  ?   150.670   14.431  165.480   14.348  148.880   7.2267  156.131   6.8514 -7.251022 9.958278     ? 
1 1 1   13   12   36 o  112.921   5.3385   86.975   8.0835  ?    86.519   11.549   87.412   11.318  112.607   7.6467  113.235   7.4516 -0.6279221 10.67699     ? 
1 1 1   13   12   37 o  101.221   5.5299   70.030   7.4883  ?    63.830   10.520   76.399   10.662   96.605   8.1187  105.837   7.5104 -9.232582 11.05986     ? 
1 1 1   13   12   38 o   56.595   8.6229   23.553   6.2575  ?    24.715   8.1025   21.836   9.8501   58.789   10.668   54.400   13.550 4.388321 17.24581     ? 
1 1 1   13   12   39 o   32.662   8.3787   6.4204   4.7328  ?    7.7516   7.0004   5.2997   6.4231   34.573   12.165   30.751   11.525 3.822300 16.75735     ? 
1 1 1   13   12   40 o   67.495   8.9427   36.971   7.2089  ?    23.445   12.347   43.967   8.8796   55.235   15.843   79.755   8.3006 -24.51921 17.88539     ? 
1 1 1   13   12   41 o   28.939   8.1317   2.4209   4.7631  ?    7.5475   7.6841  -0.7781   6.0700   34.591   12.671   23.287   10.195 11.30461 16.26337     ? 
1 1 1   13   12   42 o   93.024   5.8506   60.496   7.2744  ?    66.482   10.332   54.610   10.244   97.765   7.8789   88.282   8.6512 9.482491 11.70127     ? 
1 1 1   13   12   43 o   36.205   8.5696   7.6913   5.2787  ?    1.9725   6.9781   15.342   8.0709   27.404   11.426   45.005   12.775 -17.60097 17.13926     ? 
1 1 1   13   12   44 o   60.793   8.1467   27.474   6.2965  ?    29.649   9.9801   26.035   8.1154   62.327   12.375   59.259   10.599 3.068081 16.29341     ? 
1 1 1   13   12   45 o   35.212   9.1457   8.3128   5.6911  ?    7.0623   8.1360   9.5109   7.9636   33.822   12.904   36.602   12.964 -2.780121 18.29142     ? 
1 1 1   13   12   46 o   28.553   8.4576   2.7362   5.4249  ?    1.9602   7.3277   3.6774   8.0696   27.279   11.560   29.826   12.348 -2.546415 16.91523     ? 
1 1 1   13   12   47 o   17.758   5.9772  -7.3677   4.1016  ?  -13.9681   6.3450  -2.6298   5.3758   15.749   7.8196   19.767   9.0421 -4.018333 11.95435     ? 
1 1 1   13   12   48 o   26.361   7.9173   2.2925   4.8728  ?    1.5544   7.3145   2.8815   6.5338   26.235   11.341   26.486   11.050 -0.2503319 15.83453     ? 
1 1 1   13   12   49 o   68.423   7.1249   35.805   6.5375  ?    36.260   9.2056   35.341   9.2859   68.965   9.9517   67.881   10.199 1.084618 14.24971     ? 
1 1 1   13   12   50 o   28.476   8.3188   4.6688   5.1957  ?    7.2736   7.6714   2.4612   7.0621   31.079   12.336   25.873   11.164 5.205870 16.63760     ? 
1 1 1   13   13    0 o  291.107   6.8045  570.838   26.499   90.000  583.931   37.614  557.935   37.339  294.442   9.5470  287.771   9.6985 -0.000000 0.000000  1.00 
1 1 1   13   13    1 o  255.278   4.8622  438.625   16.167   71.100  442.047   20.584  433.116   26.118  256.618   5.9803  253.938   7.6682 2.680634 9.724449  0.77 
1 1 1   13   13    2 o  660.678   6.5920  2931.84   58.392  209.300  3047.80   83.766  2822.22   81.442  673.385   9.2743  647.971   9.3706 25.41431 13.18408  0.99 
1 1 1   13   13    3 o  433.637   5.7818  1256.12   33.248  161.500  1309.61   51.474  1217.82   43.553  441.465   8.6929  425.810   7.6257 15.65491 11.56363  0.92 
1 1 1   13   13    4 o  439.570   5.4259  1297.90   31.921   65.400  1186.58   44.668  1414.09   45.633  420.284   7.9238  458.856   7.4144 -38.57269 10.85175  0.94 
1 1 1   13   13    5 o  249.735   5.1266  417.217   16.901   52.800  427.887   26.505  409.906   21.940  252.386   7.8295  247.083   6.6202 5.302887 10.25323  0.79 
1 1 1   13   13    6 o  486.916   6.0822  1596.13   39.251  192.100  1572.99   60.104  1613.34   51.829  483.758   9.2630  490.074   7.8847 -6.316498 12.16432  0.97 
1 1 1   13   13    7 o  435.472   5.8967  1287.70   34.030   70.300  1391.45   45.963  1161.83   50.625  455.165   7.5287  415.778   9.0777 39.38675 11.79350  0.95 
1 1 1   13   13    8 o  421.776   5.7493  1196.25   32.251  347.600  1204.19   42.991  1186.03   48.776  423.427   7.5696  420.125   8.6557 3.301880 11.49870  0.90 
1 1 1   13   13    9 o  579.486   6.1178  2256.06   47.546   58.800  2296.83   67.846  2216.71   66.650  584.629   8.6520  574.343   8.6517 10.28619 12.23558  0.98 
1 1 1   13   13   10 o  432.681   5.5781  1260.33   31.257  261.600  1248.10   51.260  1267.57   39.437  430.903   8.8690  434.458   6.7676 -3.555237 11.15617  0.95 
1 1 1   13   13   11 o  435.479   5.8073  1272.07   33.597  144.800  1292.58   51.360  1256.73   44.420  438.479   8.7327  432.478   7.6576 6.000458 11.61458  0.98 
1 1 1   13   13   12 o  326.984   5.3550  719.897   23.250  109.500  707.867   35.325  729.091   30.882  324.522   8.1155  329.446   6.9887 -4.924011 10.70999  0.96 
1 1 1   13   13   13 o  134.630   4.8229  121.788   8.7056  251.900  125.294   12.281  118.248   12.342  136.581   6.7040  132.678   6.9352 3.902756 9.645756  0.51 
1 1 1   13   13   14 o  623.136   6.3849  2611.36   53.365  246.600  2627.06   75.688  2595.84   75.253  624.998   9.0287  621.273   9.0306 3.725098 12.76986  0.97 
1 1 1   13   13   15 o  199.762   5.6658  262.079   14.473   99.000  288.491   25.024  248.803   17.741  207.085   9.0091  192.438   6.8732 14.64725 11.33158  0.68 
1 1 1   13   13   16 f  484.149   5.6592  1576.31   36.748   32.800  1557.18   51.922  1595.52   52.018  481.198   8.0446  487.100   7.9618 -5.901825 11.31842  0.95 
1 1 1   13   13   17 o  239.602   5.2554  388.393   16.637  314.400  401.283   21.931  370.921   25.533  244.370   6.6910  234.834   8.1061 9.535477 10.51090  0.88 
1 1 1   13   13   18 o  210.109   5.7801  299.434   15.499  ?   305.168   19.266  288.916   26.092  213.089   6.7406  207.130   9.3917 5.958939 11.56023     ? 
1 1 1   13   13   19 o  217.110   6.0782  318.686   17.426  ?   325.257   22.861  309.573   26.922  219.872   7.7517  214.348   9.3642 5.523972 12.15636     ? 
1 1 1   13   13   20 o   52.802   6.9582   19.004   4.7813  ?    24.513   7.0882   14.405   6.4768   60.317   8.7614   45.286   10.812 15.03104 13.91637     ? 
1 1 1   13   13   21 o  260.806   6.2685  462.544   21.480  ?   437.130   33.447  480.384   28.023  254.507   9.7979  267.104   7.8218 -12.59669 12.53709     ? 
1 1 1   13   13   22 o  263.323   5.8666  464.330   19.631  ?   476.399   33.862  458.220   24.092  265.687   9.5021  260.958   6.8831 4.728912 11.73313     ? 
1 1 1   13   13   23 o  142.947   4.9074  137.908   9.3805  ?   126.574   13.343  148.986   13.191  137.099   7.2559  148.794   6.6093 -11.69540 9.814790     ? 
1 1 1   13   13   24 o  256.419   5.5820  443.677   19.188  ?   435.455   27.426  451.560   26.855  254.062   8.0483  258.775   7.7370 -4.713242 11.16402     ? 
1 1 1   13   13   25 o  250.169   4.8445  421.705   16.254  ?   415.479   23.041  427.872   22.932  248.320   6.9177  252.018   6.7840 -3.698685 9.689086     ? 
1 1 1   13   13   26 o   91.865   5.8556   58.133   7.0475  ?    50.652   10.760   63.753   9.3262   86.501   9.2742   97.229   7.1513 -10.72797 11.71123     ? 
1 1 1   13   13   27 o  298.496   4.9681  601.117   19.889  ?   603.352   28.330  598.945   27.930  299.034   7.0633  297.958   6.9886 1.075226 9.936296     ? 
1 1 1   13   13   28 o  275.744   4.9170  513.192   18.183  ?   509.953   25.873  516.352   25.560  274.868   7.0177  276.620   6.8890 -1.751404 9.833926     ? 
1 1 1   13   13   29 o   91.845   6.0389   56.953   7.3331  ?    58.573   11.442   55.823   9.5527   92.872   9.1857   90.819   7.8419 2.052795 12.07776     ? 
1 1 1   13   13   30 o   29.061   7.4757   3.8173   3.9782  ?    8.0060   5.9191   0.3663   5.3726   34.643   11.185   23.479   9.9214 11.16409 14.95133     ? 
1 1 1   13   13   31 o  194.445   5.2223  255.477   13.500  ?   250.947   17.868  261.502   20.606  192.565   6.9179  196.326   7.8252 -3.760818 10.44463     ? 
1 1 1   13   13   32 o  152.050   5.3735  157.488   10.783  ?   153.811   16.707  160.114   14.118  150.350   8.2845  153.751   6.8459 -3.400314 10.74709     ? 
1 1 1   13   13   33 o   92.031   5.6946   57.923   6.9481  ?    68.994   9.9431   47.359   9.7130  100.778   7.3558   83.283   8.6950 17.49450 11.38912     ? 
1 1 1   13   13   34 o   41.223   8.7066   11.858   5.1562  ?    10.525   6.8498   13.600   7.8325   38.824   11.967   43.621   12.649 -4.796890 17.41330     ? 
1 1 1   13   13   35 o  143.756   5.0447  141.020   9.6870  ?   126.768   13.726  155.163   13.673  136.389   7.5031  151.124   6.7455 -14.73450 10.08947     ? 
1 1 1   13   13   36 o   53.715   7.8031   21.141   5.5364  ?    12.900   7.9352   28.958   7.7281   42.501   12.838   64.929   8.8738 -22.42876 15.60629     ? 
1 1 1   13   13   37 o   41.746   8.7853   11.490   5.4428  ?    6.7844   7.1105   18.148   8.4582   33.651   12.210   49.841   12.635 -16.18949 17.57064     ? 
1 1 1   13   13   38 o  128.352   5.1667  112.965   8.8820  ?   106.941   12.628  118.862   12.495  124.875   7.5395  131.828   7.0665 -6.953316 10.33342     ? 
1 1 1   13   13   39 o   38.296   8.8183   10.637   5.4964  ?    3.4766   9.6429   14.083   6.6895   32.803   13.533   43.790   11.310 -10.98770 17.63659     ? 
1 1 1   13   13   40 o   91.635   5.9027   58.483   7.2244  ?    55.440   10.524   61.194   9.9352   89.202   8.7957   94.067   7.8744 -4.864723 11.80549     ? 
1 1 1   13   13   41 o   29.379   8.0501   4.0575   4.8362  ?   -2.4501   8.1822   7.5518   5.9956   25.626   11.492   33.132   11.276 -7.506170 16.10015     ? 
1 1 1   13   13   42 o  107.698   5.7659   81.954   8.1531  ?    64.110   11.636   99.164   11.427   95.529   9.0811  119.867   7.1076 -24.33793 11.53186     ? 
1 1 1   13   13   43 o   41.300   9.0773   12.884   5.5315  ?    12.601   7.3836   13.245   8.3507   40.821   12.396   41.779   13.264 -0.9574089 18.15458     ? 
1 1 1   13   13   44 o   25.953   7.7755  -0.7184   4.6706  ?    5.8046   7.8514  -4.2909   5.8105   32.184   12.570   19.722   9.1562 12.46245 15.55094     ? 
1 1 1   13   13   45 o   52.592   8.2191   21.100   5.8193  ?    15.250   8.1592   27.157   8.3020   44.062   12.949   61.122   10.127 -17.06033 16.43828     ? 
1 1 1   13   13   46 o   49.704   8.6306   20.432   6.3101  ?    29.009   8.5699   10.275   9.3257   62.337   10.250   37.072   13.889 25.26452 17.26113     ? 
1 1 1   13   13   47 o   21.059   6.8764  -3.5383   4.5598  ?   -5.6818   6.9418  -1.9115   6.0474   20.597   9.7046   21.521   9.7446 -0.9241447 13.75274     ? 
1 1 1   13   13   48 o   41.945   8.8427   14.825   5.4741  ?    11.504   8.0041   17.744   7.5031   37.463   13.017   46.427   11.972 -8.964092 17.68541     ? 
1 1 1   13   13   49 o   26.169   7.9554   2.5230   5.0326  ?    2.8702   7.2574   2.2014   6.9847   26.621   11.399   25.717   11.100 0.9039154 15.91086     ? 
1 1 1   13   14    0 o  279.653   7.7769  528.158   25.471  270.000  526.843   49.890  528.622   29.623  278.998   13.402  280.308   7.8931 -0.000000 0.000000  0.98 
1 1 1   13   14    1 o  370.826   5.2338  921.771   25.272  284.000  916.239   32.050  930.865   41.091  369.421   6.4681  372.232   8.2301 -2.811920 10.46762  0.90 
1 1 1   13   14    2 o  334.429   4.9603  750.550   22.242  275.300  777.381   31.894  725.144   31.035  340.246   6.9886  328.612   7.0411 11.63358 9.920535  0.95 
1 1 1   13   14    3 o  280.092   4.8118  527.387   18.055  309.900  501.824   25.691  552.334   25.379  273.368   7.0066  286.817   6.5970 -13.44879 9.623582  0.06 
1 1 1   13   14    4 o  663.377   6.6008  2957.97   58.719   96.100  2871.27   82.618  3046.47   83.472  653.540   9.4249  673.215   9.2441 -19.67432 13.20158  0.96 
1 1 1   13   14    5 o  452.605   5.9175  1375.05   35.452  237.500  1385.42   54.850  1367.61   46.461  454.000   9.0073  451.210   7.6768 2.789581 11.83492  0.98 
1 1 1   13   14    6 o  682.202   7.2681  3135.91   65.734  238.700  3096.75  100.600  3165.08   86.835  678.314   11.057  686.089   9.4360 -7.775085 14.53616  0.94 
1 1 1   13   14    7 o  239.253   4.7046  384.725   15.082   71.200  376.732   21.698  392.197   20.977  236.838   6.8305  241.668   6.4714 -4.830383 9.409278  0.88 
1 1 1   13   14    8 f  551.396   6.4391  2045.43   47.203  132.400  2051.04   62.776  2038.14   71.601  552.367   8.4731  550.426   9.6983 1.940674 12.87829  0.97 
1 1 1   13   14    9 o  281.680   4.8116  532.776   18.172   33.700  538.800   26.133  527.135   25.286  283.217   6.8792  280.143   6.7293 3.073120 9.623291  0.82 
1 1 1   13   14   10 o   82.621   5.8006   48.082   5.8993  348.500   40.022   10.195   52.139   7.2331   77.124   9.8557   88.117   6.1198 -10.99297 11.60114  0.35 
1 1 1   13   14   11 o  197.213   5.5852  263.168   13.283   12.200  257.294   24.902  265.503   15.703  195.572   9.4929  198.853   5.8874 -3.281174 11.17036  0.92 
1 1 1   13   14   12 o  428.359   5.7818  1230.95   32.897  155.500  1251.66   50.336  1215.50   43.464  431.431   8.6984  425.287   7.6194 6.144226 11.56359  0.97 
1 1 1   13   14   13 o  604.884   7.2311  2463.74   58.664  117.300  2502.68   83.413  2425.63   82.521  609.619   10.201  600.149   10.251 9.469666 14.46217  0.98 
1 1 1   13   14   14 o  227.366   4.7635  347.443   14.524  236.500  339.880   20.579  354.947   20.500  224.895   6.8223  229.838   6.6497 -4.942429 9.526919  0.46 
1 1 1   13   14   15 o  485.519   6.5086  1586.44   42.376  242.900  1635.26   60.420  1539.18   59.448  492.881   9.1393  478.157   9.2692 14.72369 13.01714  0.97 
1 1 1   13   14   16 o  116.484   6.2051   91.665   9.6316  355.500   94.723   13.032   87.982   14.298  118.661   8.1879  114.308   9.3258 4.352867 12.41018  0.58 
1 1 1   13   14   17 o  297.356   5.9937  597.172   22.685  ?   601.546   28.029  588.867   38.622  299.116   6.9862  295.596   9.7411 3.519836 11.98738     ? 
1 1 1   13   14   18 o  250.251   5.2383  422.195   17.370  ?   426.949   22.927  415.790   26.613  251.973   6.7839  248.529   7.9836 3.443726 10.47660     ? 
1 1 1   13   14   19 o  117.182   5.9414   89.514   8.9179  ?   102.441   15.471   83.081   10.914  123.250   9.3584  111.113   7.3228 12.13650 11.88283     ? 
1 1 1   13   14   20 o   98.592   6.1267   65.620   7.7238  ?    65.190   13.046   65.852   9.5842   98.267   9.8976   98.917   7.2238 -0.6498489 12.25339     ? 
1 1 1   13   14   21 o  330.037   6.4874  734.576   28.225  ?   732.701   36.660  737.306   44.230  329.706   8.2896  330.368   9.9814 -0.6627808 12.97487     ? 
1 1 1   13   14   22 o  295.717   4.9396  588.931   19.589  ?   575.537   27.688  602.355   27.718  292.337   7.0612  299.097   6.9092 -6.759735 9.879202     ? 
1 1 1   13   14   23 o  364.841   5.1631  897.187   25.266  ?   898.563   35.831  895.826   35.632  365.116   7.3165  364.567   7.2868 0.5488892 10.32614     ? 
1 1 1   13   14   24 o  126.391   4.9470  107.671   8.3857  ?   106.564   11.900  108.762   11.818  125.741   7.0561  127.041   6.9356 -1.300354 9.894010     ? 
1 1 1   13   14   25 o  170.331   4.7965  195.602   10.957  ?   194.077   15.552  197.106   15.441  169.665   6.8338  170.997   6.7324 -1.332214 9.593011     ? 
1 1 1   13   14   26 o  184.958   4.8000  230.672   11.906  ?   234.576   17.003  226.915   16.678  186.492   6.7973  183.424   6.7790 3.067551 9.599901     ? 
1 1 1   13   14   27 f  140.681   4.9590  133.816   9.3403  ?   128.754   13.452  138.529   12.979  138.074   7.2635  143.287   6.7533 -5.213104 9.917949     ? 
1 1 1   13   14   28 o  115.632   5.0780   90.295   7.8654  ?    96.975   11.291   83.999   10.963  119.802   7.0268  111.463   7.3326 8.339333 10.15594     ? 
1 1 1   13   14   29 o  156.320   5.3215  166.511   10.973  ?   158.997   16.923  171.961   14.413  153.113   8.2403  159.528   6.7357 -6.415482 10.64295     ? 
1 1 1   13   14   30 f  134.054   5.4565  122.480   9.6292  ?   118.685   15.009  125.135   12.553  132.126   8.4690  135.982   6.8826 -3.856293 10.91300     ? 
1 1 1   13   14   31 o   35.120   7.5646   5.7110   4.8806  ?    16.384   7.0446  -4.1403   6.7681   47.870   11.175   22.370   10.199 25.50071 15.12922     ? 
1 1 1   13   14   32 o  103.801   8.8769   74.882   12.342  ?    80.601   17.776   69.560   17.149  107.696   12.306   99.906   12.797 7.790306 17.75388     ? 
1 1 1   13   14   33 o  122.446   5.3750  101.395   8.7989  ?    93.084   11.893  111.444   13.078  116.944   7.5823  127.948   7.6205 -11.00433 10.75001     ? 
1 1 1   13   14   34 o   90.047   6.0095   54.978   7.2156  ?    50.969   9.5894   60.210   10.955   86.344   8.2801   93.750   8.7120 -7.405945 12.01909     ? 
1 1 1   13   14   35 o   48.663   7.9690   16.969   5.1523  ?    12.625   7.0494   21.952   7.5492   41.899   11.956   55.427   10.540 -13.52808 15.93793     ? 
1 1 1   13   14   36 o   69.201   7.3785   32.310   6.5656  ?    25.475   8.4362   42.808   10.456   59.694   10.939   78.709   9.9042 -19.01465 14.75691     ? 
1 1 1   13   14   37 o  181.370   5.3375  222.546   12.885  ?   202.620   16.987  249.550   19.775  172.028   7.3617  190.713   7.7304 -18.68506 10.67497     ? 
1 1 1   13   14   38 o  101.218   6.8806   73.138   8.6703  ?    67.014   15.019   76.199   10.618   97.152   11.525  105.285   7.5191 -8.133804 13.76123     ? 
1 1 1   13   14   39 o  104.032   6.0487   75.091   8.2626  ?    75.380   13.082   74.899   10.657  103.834   9.3932  104.230   7.6231 -0.3958130 12.09731     ? 
1 1 1   13   14   40 o  139.956   5.1576  135.410   9.6790  ?   136.658   13.886  134.232   13.498  140.540   7.3666  139.371   7.2207 1.169037 10.31528     ? 
1 1 1   13   14   41 o   84.090   6.2898   49.474   7.0822  ?    47.394   9.6776   51.873   10.392   82.242   8.7731   85.937   9.0156 -3.695290 12.57963     ? 
1 1 1   13   14   42 o   32.570   7.7908   4.7144   5.1694  ?   -7.0078   7.7531   14.097   6.9362   21.924   10.307   43.216   11.686 -21.29252 15.58166     ? 
1 1 1   13   14   43 o   44.475   8.1087   15.013   5.2569  ?    7.3557   7.4141   22.755   7.4548   33.600   12.424   55.351   10.424 -21.75040 16.21736     ? 
1 1 1   13   14   44 o   40.057   7.6410   8.9229   5.9193  ?   -8.4754   8.5315   25.072   8.2194   22.348   10.598   57.767   11.010 -35.41911 15.28195     ? 
1 1 1   13   14   45 o   40.726   9.2801   13.483   6.1880  ?    18.194   8.1014   6.8858   9.5872   47.478   12.536   33.975   13.686 13.50299 18.56023     ? 
1 1 1   13   14   46 f   17.839   6.0842  -8.4988   4.3372  ?   -5.7315   6.3703 -10.8899   5.9216   19.591   9.2510   16.086   7.9050 3.505545 12.16844     ? 
1 1 1   13   14   47 o   31.559   8.5793   6.7530   5.1190  ?    8.6543   7.5749   5.1549   6.9449   33.801   12.546   29.318   11.705 4.482918 17.15853     ? 
1 1 1   13   14   48 o   48.258   7.8498   19.453   5.7238  ?    6.9840   8.1048   31.859   8.0845   31.702   12.649   64.814   9.2995 -33.11163 15.69967     ? 
1 1 1   13   15    0 o  307.157   7.9354  639.132   28.512  270.000  641.904   33.157  631.266   55.859  308.901   8.0148  305.413   13.698 0.000000 0.000000  1.00 
1 1 1   13   15    1 o  332.390   4.9532  741.913   22.079  144.400  755.865   31.593  728.594   30.868  335.442   7.0218  329.338   6.9878 6.104126 9.906333  0.95 
1 1 1   13   15    2 o  417.328   5.3210  1170.80   29.749  244.100  1100.18   41.919  1242.45   42.226  404.623   7.7239  430.033   7.3208 -25.41019 10.64201  0.92 
1 1 1   13   15    3 o  494.444   6.1163  1643.79   40.209  305.400  1644.27   53.459  1643.16   61.017  494.610   8.0580  494.278   9.2036 0.3323669 12.23268  0.98 
1 1 1   13   15    4 o  260.121   4.7515  454.507   16.568  165.400  453.526   23.841  455.424   23.040  259.842   6.8404  260.399   6.5966 -0.5574951 9.502932  0.59 
1 1 1   13   15    5 o  169.497   4.6421  192.695   10.537  192.700  197.308   15.412  188.646   14.438  171.394   6.7042  167.600   6.4225 3.793701 9.284118  0.53 
1 1 1   13   15    6 o  207.875   5.0594  287.234   13.847  172.000  305.869   22.071  275.137   17.783  213.347   7.7127  202.402   6.5503 10.94514 10.11886  0.71 
1 1 1   13   15    7 o  120.590   4.8827  100.424   7.6790   82.700   79.876   11.441  117.270   10.359  109.021   7.8237  132.159   5.8439 -23.13747 9.765313  0.56 
1 1 1   13   15    8 o  157.591   5.0208  165.954   10.582  154.200  150.502   14.412  184.029   15.587  149.671   7.1787  165.511   7.0213 -15.83977 10.04156  0.87 
1 1 1   13   15    9 o  514.754   5.7815  1781.12   39.913  199.700  1795.03   56.970  1767.71   55.935  516.721   8.2199  512.787   8.1324 3.934265 11.56304  0.98 
1 1 1   13   15   10 o  578.771   8.3849  2247.07   58.594  188.300  2286.80  110.679  2231.60   69.066  581.611   14.188  575.932   8.9407 5.679810 16.76976  0.98 
1 1 1   13   15   11 o   92.848   5.8354   54.908   6.6129   1.1000   65.421   12.701   50.998   7.7456   98.574   9.6059   87.122   6.6283 11.45213 11.67085  0.87 
1 1 1   13   15   12 o  206.060   5.0300  285.071   13.790  308.200  287.950   20.921  282.859   18.336  206.951   7.5370  205.169   6.6631 1.781647 10.05995  0.48 
1 1 1   13   15   13 f  154.045   5.3408  159.540   11.033  104.200  163.842   15.680  155.320   15.527  156.106   7.4888  151.985   7.6168 4.120407 10.68160  0.91 
1 1 1   13   15   14 o   52.939   8.1311   19.594   5.6044  ?    20.820   8.1459   18.491   7.7226   54.532   11.499   51.345   11.499 3.187057 16.26217     ? 
1 1 1   13   15   15 o  168.628   5.6636  192.288   12.269  ?   194.682   15.345  188.042   20.431  170.176   6.7225  167.081   9.1166 3.094879 11.32715     ? 
1 1 1   13   15   16 o  413.925   5.7828  1157.12   31.785  ?   1180.07   42.312  1127.39   48.154  418.775   7.5328  409.076   8.7761 9.698822 11.56559     ? 
1 1 1   13   15   17 o  267.865   5.8637  479.652   19.909  ?   494.405   34.560  472.324   24.356  270.741   9.5170  264.990   6.8525 5.751312 11.72733     ? 
1 1 1   13   15   18 o  190.870   7.2452  240.795   15.103  ?   255.194   33.400  237.094   16.933  194.001   12.835  187.740   6.7245 6.261261 14.49031     ? 
1 1 1   13   15   19 o  183.178   7.6693  230.080   16.491  ?   220.316   32.051  233.596   19.232  180.119   13.267  186.237   7.6989 -6.118439 15.33863     ? 
1 1 1   13   15   20 o  171.760   5.7235  191.437   12.484  ?   221.800   22.114  177.234   15.125  181.266   9.0957  162.255   6.9500 19.01134 11.44697     ? 
1 1 1   13   15   21 o  412.777   5.7895  1149.49   31.725  ?   1148.34   41.963  1151.03   48.468  412.715   7.5803  412.839   8.7529 -0.1240845 11.57904     ? 
1 1 1   13   15   22 o  167.607   5.8487  191.083   12.445  ?   194.218   15.375  185.125   21.195  169.800   6.7508  165.413   9.5529 4.387466 11.69746     ? 
1 1 1   13   15   23 o   87.105   5.4847   51.292   6.3969  ?    48.882   9.1643   53.583   8.9333   85.087   8.0300   89.124   7.4730 -4.037102 10.96935     ? 
1 1 1   13   15   24 o   86.476   5.4900   51.132   6.2781  ?    42.216   9.0131   59.535   8.7500   79.001   8.5058   93.950   6.9436 -14.94904 10.98006     ? 
1 1 1   13   15   25 o   50.802   7.4641   18.148   4.9094  ?    18.682   7.2254   17.690   6.6913   51.467   10.811   50.137   10.295 1.330021 14.92828     ? 
1 1 1   13   15   26 o  226.266   4.8096  345.560   14.596  ?   344.822   20.734  346.285   20.551  226.019   6.8393  226.514   6.7642 -0.4949493 9.619259     ? 
1 1 1   13   15   27 o  160.952   5.4663  175.186   11.795  ?   181.986   16.975  168.836   16.402  163.971   7.7181  157.932   7.7429 6.040009 10.93261     ? 
1 1 1   13   15   28 o  167.187   5.1678  189.317   11.465  ?   188.069   17.505  190.255   15.172  166.591   7.8341  167.782   6.7417 -1.190765 10.33557     ? 
1 1 1   13   15   29 o   45.424   8.1941   14.680   5.0070  ?    15.974   7.3029   13.531   6.8780   47.269   11.604   43.579   11.572 3.689957 16.38829     ? 
1 1 1   13   15   30 o  113.582   5.5895   87.938   8.3719  ?    86.225   13.020   89.146   10.931  112.492   8.6291  114.673   7.1070 -2.180901 11.17900     ? 
1 1 1   13   15   31 o   99.945   5.4801   68.664   7.2233  ?    54.384   10.203   83.012   10.228   89.269   8.5214  110.621   6.8930 -21.35230 10.96027     ? 
1 1 1   13   15   32 o  153.150   5.7702  160.005   11.841  ?   150.577   16.613  169.741   16.882  148.507   8.3402  157.794   7.9763 -9.287018 11.54034     ? 
1 1 1   13   15   33 o  166.955   4.9129  189.504   11.001  ?   193.488   15.604  185.568   15.510  168.717   6.8954  165.194   7.0001 3.522675 9.825889     ? 
1 1 1   13   15   34 o  164.784   5.8699  183.093   12.435  ?   176.132   15.390  196.182   21.103  160.793   7.1358  168.774   9.3222 -7.980713 11.73979     ? 
1 1 1   13   15   35 o   73.130   7.0631   35.648   6.8003  ?    28.649   8.7473   46.340   10.812   64.349   10.135   81.911   9.8408 -17.56216 14.12629     ? 
1 1 1   13   15   36 o   33.787   7.9647   6.8429   4.6524  ?    12.262   6.5300   1.2557   6.6301   41.101   11.430   26.473   11.095 14.62780 15.92946     ? 
1 1 1   13   15   37 o  118.591   5.8412   98.658   9.0884  ?    88.327   13.923  106.329   11.997  112.674   9.2126  124.507   7.1838 -11.83313 11.68238     ? 
1 1 1   13   15   38 o   31.361   8.4143   4.6279   4.7226  ?    8.5423   8.0549   2.5775   5.8297   36.287   13.018   26.434   10.664 9.852961 16.82865     ? 
1 1 1   13   15   39 o   64.554   7.1964   29.824   6.0729  ?    33.727   8.8561   26.359   8.3436   69.127   9.5515   59.981   10.767 9.145542 14.39272     ? 
1 1 1   13   15   40 o  120.362   5.3726  100.767   8.6393  ?    91.633   12.298  109.667   12.139  114.750   7.9901  125.974   7.1844 -11.22379 10.74513     ? 
1 1 1   13   15   41 o  125.278   5.3263  109.140   8.9294  ?   101.760   12.703  116.349   12.554  120.911   7.8328  129.645   7.2196 -8.733818 10.65254     ? 
1 1 1   13   15   42 o   52.099   8.5106   20.479   5.7648  ?    22.998   8.9815   18.715   7.5176   54.592   12.531   49.605   11.519 4.986332 17.02126     ? 
1 1 1   13   15   43 o   57.154   12.137   29.874   11.125  ?    38.295   13.569   12.605   19.432   68.918   15.097   45.390   19.007 23.52785 24.27317     ? 
1 1 1   13   15   44 o   36.575   8.4829   7.9954   6.2172  ?   -6.8051   9.5333   18.949   8.2012   24.458   11.476   48.691   12.495 -24.23293 16.96571     ? 
1 1 1   13   15   45 o   33.583   9.5067   7.0324   6.3473  ?    8.3308   7.6472   4.1569   11.380   34.064   12.613   33.103   14.228 0.9609108 19.01347     ? 
1 1 1   13   15   46 o   36.988   8.7117   10.494   5.4429  ?    16.525   7.8118   4.8046   7.5878   44.401   12.556   29.575   12.079 14.82630 17.42345     ? 
1 1 1   13   15   47 o   39.438   8.9873   13.128   5.5033  ?    10.413   7.9073   15.679   7.6640   35.849   12.895   43.028   12.523 -7.179070 17.97459     ? 
1 1 1   13   15   48 o   24.624   7.6501   0.8332   4.9018  ?   -1.5155   6.6603   3.6087   7.2402   22.147   10.105   27.101   11.488 -4.953529 15.30010     ? 
1 1 1   13   16    0 o  329.229   8.1003  738.081   31.174  270.000  745.516   36.286  717.129   60.912  332.919   8.1371  325.540   14.009 0.000000 0.000000  0.28 
1 1 1   13   16    1 o  536.682   5.8913  1936.69   42.401   31.900  1895.31   59.988  1978.00   59.940  530.939   8.4236  542.426   8.2386 -11.48718 11.78265  0.98 
1 1 1   13   16    2 f  144.302   4.7700  138.869   9.1951  316.500  157.144   13.633  123.616   12.455  152.953   6.6451  135.652   6.8451 17.30107 9.540035  0.90 
1 1 1   13   16    3 o  691.253   6.7811  3211.63   62.830   90.700  3377.72   90.483  3056.98   87.312  708.508   9.5213  673.998   9.6581 34.50995 13.56224  0.98 
1 1 1   13   16    4 o  259.545   5.9482  451.578   20.380  264.600  460.810   31.921  445.225   26.480  261.719   9.0932  257.371   7.6706 4.347900 11.89636  0.97 
1 1 1   13   16    5 o  289.330   5.9235  561.245   21.836  247.400  557.476   26.914  568.503   37.353  288.037   6.9664  290.623   9.5824 -2.586029 11.84706  0.70 
1 1 1   13   16    6 o  231.168   6.0850  355.995   18.666   77.400  337.176   24.407  382.509   28.971  223.918   8.1264  238.417   9.0593 -14.49934 12.17004  0.52 
1 1 1   13   16    7 o  277.753   5.2274  518.386   19.124  225.400  519.661   30.045  517.518   24.795  277.979   8.0583  277.526   6.6608 0.4522095 10.45479  0.93 
1 1 1   13   16    8 o  180.589   4.9867  217.903   12.043   26.800  198.560   16.349  240.846   17.806  171.878   7.0916  189.301   7.0127 -17.42372 9.973417  0.93 
1 1 1   13   16    9 o  311.373   5.6751  651.012   23.681  280.400  688.141   34.243  616.977   32.785  319.873   7.9811  302.873   8.0703 17.00070 11.35023  0.90 
1 1 1   13   16   10 o  366.668   5.5118  903.407   26.740  149.200  908.580   41.417  899.710   35.015  367.486   8.4026  365.850   7.1355 1.635498 11.02357  0.98 
1 1 1   13   16   11 o  346.237   6.4490  807.015   29.222  ?   807.781   46.764  806.525   37.430  346.222   10.070  346.252   8.0593 -0.2960205E-01 12.89806     ? 
1 1 1   13   16   12 o  178.546   5.8404  215.281   13.759  ?   218.802   17.993  210.322   21.351  180.369   7.4372  176.722   9.0073 3.646576 11.68086     ? 
1 1 1   13   16   13 o  297.064   5.6169  594.016   22.378  ?   602.417   31.577  585.541   31.717  299.184   7.8688  294.943   8.0173 4.240204 11.23370     ? 
1 1 1   13   16   14 o  304.232   4.9209  622.578   20.080  ?   618.481   28.414  626.665   28.381  303.228   6.9861  305.235   6.9322 -2.006470 9.841782     ? 
1 1 1   13   16   15 o  304.721   5.3141  626.710   21.494  ?   612.603   32.649  637.501   28.554  301.602   8.0706  307.841   6.9154 -6.238922 10.62816     ? 
1 1 1   13   16   16 o  339.506   6.1674  780.987   26.512  ?   764.773   45.533  789.305   32.611  336.533   10.087  342.480   7.0991 -5.947144 12.33487     ? 
1 1 1   13   16   17 o  130.698   7.1728  107.841   10.531  ?   129.578   23.042  102.102   11.839  138.236   12.427  123.160   7.1669 15.07637 14.34557     ? 
1 1 1   13   16   18 o  169.969   6.3443  200.175   13.804  ?   175.978   22.444  214.900   17.508  161.307   10.373  178.633   7.3071 -17.32600 12.68854     ? 
1 1 1   13   16   19 o  203.942   5.5947  280.507   15.287  ?   298.618   21.794  262.966   21.447  210.450   7.7209  197.435   8.0989 13.01492 11.18943     ? 
1 1 1   13   16   20 o  103.340   6.0078   72.078   8.3164  ?    67.088   11.616   77.325   11.912   99.657   8.6898  107.024   8.2983 -7.367271 12.01560     ? 
1 1 1   13   16   21 o  216.968   5.1593  316.962   14.863  ?   314.220   19.631  320.645   22.750  215.951   6.7773  217.986   7.7810 -2.034882 10.31869     ? 
1 1 1   13   16   22 o  200.404   5.2003  270.949   13.828  ?   270.607   18.261  271.407   21.170  200.346   6.7955  200.462   7.8735 -0.1160736 10.40053     ? 
1 1 1   13   16   23 o   79.610   6.1349   43.287   6.3990  ?    40.961   10.047   44.875   8.3003   77.709   9.6392   81.512   7.5918 -3.803444 12.26986     ? 
1 1 1   13   16   24 o  229.657   4.8096  355.955   14.811  ?   349.128   21.055  362.643   20.839  227.456   6.9012  231.858   6.7009 -4.401825 9.619176     ? 
1 1 1   13   16   25 f  312.893   5.0077  661.542   21.012  ?   648.614   29.803  674.318   29.628  309.824   7.1717  315.962   6.9910 -6.138092 10.01538     ? 
1 1 1   13   16   26 o  134.949   4.9692  123.106   8.9908  ?   122.900   12.896  123.301   12.541  134.824   7.1314  135.075   6.9219 -0.2512512 9.938330     ? 
1 1 1   13   16   27 o  133.525   5.2703  120.780   9.3503  ?   120.553   14.220  120.952   12.410  133.324   7.9519  133.725   6.9190 -0.4012451 10.54068     ? 
1 1 1   13   16   28 o  169.416   5.1272  194.100   11.602  ?   189.950   15.632  199.189   17.311  167.475   6.9589  171.357   7.5316 -3.881699 10.25436     ? 
1 1 1   13   16   29 o  173.116   4.8535  202.983   11.257  ?   216.522   16.103  190.044   15.743  178.797   6.7147  167.435   7.0099 11.36258 9.706965     ? 
1 1 1   13   16   30 o   53.171   8.0069   20.932   5.4886  ?    15.850   8.8420   24.118   7.0006   46.941   13.388   59.401   8.7865 -12.46046 16.01383     ? 
1 1 1   13   16   31 o   47.567   7.7767   16.214   4.8533  ?    16.742   7.1323   15.759   6.6230   48.255   11.230   46.880   10.761 1.375080 15.55349     ? 
1 1 1   13   16   32 o   30.857   8.4732   4.4726   5.0162  ?    4.3120   7.3301   4.6141   6.8794   30.987   12.133   30.727   11.831 0.2596989 16.94638     ? 
1 1 1   13   16   33 o   39.202   7.8936   10.414   4.7334  ?    16.896   6.7983   4.3136   6.5946   48.452   10.742   29.951   11.569 18.50130 15.78729     ? 
1 1 1   13   16   34 o   33.187   8.5665   6.5070   4.8983  ?    6.7976   6.3035   6.0640   7.7824   32.863   11.545   33.512   12.660 -0.6485252 17.13303     ? 
1 1 1   13   16   35 o  114.011   6.1249   89.336   9.1600  ?    87.988   11.752   91.422   14.621  113.243   7.7373  114.778   9.4971 -1.535194 12.24990     ? 
1 1 1   13   16   36 o   71.793   6.6976   36.191   6.3451  ?    34.300   9.7289   37.590   8.3704   69.875   10.381   73.711   8.4661 -3.836655 13.39518     ? 
1 1 1   13   16   37 o   71.061   7.6164   38.981   6.4929  ?    25.267   10.080   48.706   8.4884   58.016   13.245   84.105   7.5245 -26.08903 15.23289     ? 
1 1 1   13   16   38 o  117.281   5.3363   95.225   8.3933  ?    96.668   11.996   93.842   11.747  118.140   7.5706  116.423   7.5227 1.716690 10.67263     ? 
1 1 1   13   16   39 o   39.370   8.7297   11.165   5.1750  ?    14.191   7.6737   8.6412   7.0085   43.390   12.502   35.350   12.187 8.040569 17.45932     ? 
1 1 1   13   16   40 o   35.457   8.9297   8.3571   5.5216  ?    11.176   7.3031   4.5954   8.4362   38.990   12.407   31.923   12.846 7.066866 17.85938     ? 
1 1 1   13   16   41 o   36.079   9.0788   9.0064   5.5258  ?    7.7798   7.5187   10.447   8.1486   34.226   12.535   37.932   13.137 -3.706104 18.15755     ? 
1 1 1   13   16   42 o   26.385   7.8804   0.6268   5.1184  ?   -6.4416   8.3489   4.8832   6.4787   23.137   10.819   29.634   11.461 -6.497507 15.76089     ? 
1 1 1   13   16   43 o   28.670   8.6497   2.4465   5.4848  ?    0.4852   10.368   3.2086   6.4631   29.986   13.220   27.355   11.158 2.630608 17.29934     ? 
1 1 1   13   16   44 o   35.599   9.8159   8.0164   6.8809  ?    12.850   10.229   4.0212   9.2998   40.110   14.630   31.088   13.090 9.022144 19.63187     ? 
1 1 1   13   16   45 o   60.216   8.6367   29.951   6.7355  ?    33.473   8.8891   25.203   10.321   66.581   9.9537   53.850   14.117 12.73116 17.27341     ? 
1 1 1   13   16   46 f   30.602   8.4031   5.8595   5.1133  ?    2.3954   7.3026   9.1913   7.1619   26.902   11.475   34.302   12.279 -7.399519 16.80613     ? 
1 1 1   13   16   47 o   34.934   8.3456   9.3856   5.1069  ?    3.1665   6.9566   16.655   7.5209   26.468   11.243   43.399   12.337 -16.93110 16.69127     ? 
1 1 1   13   17    0 o  411.260   8.8028  1170.84   42.101   90.000  1081.09   81.877  1203.09   49.088  399.588   15.328  422.931   8.6614 -0.000000 0.000000  0.46 
1 1 1   13   17    1 o  201.560   5.1770  289.337   13.033  297.200  221.470   21.277  330.093   16.489  181.415   8.7442  221.705   5.5448 -40.28920 10.35399  0.92 
1 1 1   13   17    2 o  384.829   6.6633  992.176   33.772   74.600  971.833   43.593  1022.72   53.413  380.053   8.5515  389.605   10.221 -9.552032 13.32659  0.89 
1 1 1   13   17    3 f   84.554   6.3792   46.944   7.0706   63.200   42.974   8.9430   53.563   11.548   79.925   8.3421   89.184   9.6535 -9.258217 12.75850  0.51 
1 1 1   13   17    4 o  178.971   6.0339  213.962   14.307  214.400  206.096   18.670  225.153   22.268  175.054   7.9514  182.889   9.0777 -7.835434 12.06777  0.88 
1 1 1   13   17    5 o  415.858   7.5044  1165.68   41.857   34.600  1180.27   59.483  1151.36   58.910  418.440   10.598  413.277   10.627 5.162720 15.00879  0.95 
1 1 1   13   17    6 f  311.545   8.1900  676.979   29.789  ?   701.704   34.839  609.766   57.441  322.979   8.0421  300.110   14.270 22.86984 16.38005     ? 
1 1 1   13   17    7 o  269.536   8.4081  499.330   28.970  ?   521.822   36.355  460.206   47.949  278.302   9.7393  260.770   13.709 17.53235 16.81619     ? 
1 1 1   13   17    8 o  264.882   7.9117  485.945   24.611  ?   500.162   28.815  447.602   47.321  272.658   7.8791  257.105   13.722 15.55215 15.82334     ? 
1 1 1   13   17    9 o  330.660   8.2281  735.987   36.493  ?   735.987   36.493   0.0000   0.0000  330.660   8.2281  ?   ?       ?      ?     ? 
1 1 1   13   17   10 o  250.916   5.0507  423.001   16.937  ?   417.855   22.934  429.175   25.120  249.268   6.8595  252.564   7.4151 -3.295456 10.10132     ? 
1 1 1   13   17   11 o  187.504   5.0470  235.486   12.473  ?   242.027   19.667  231.084   16.134  189.622   7.7325  185.386   6.4883 4.236023 10.09405     ? 
1 1 1   13   17   12 o  243.249   5.5877  397.785   16.406  ?   399.848   30.917  396.976   19.357  243.476   9.4671  243.021   5.9383 0.4548035 11.17542     ? 
1 1 1   13   17   13 o  246.961   5.1416  412.071   16.853  ?   398.722   25.530  422.381   22.437  243.334   7.8220  250.588   6.6754 -7.253799 10.28323     ? 
1 1 1   13   17   14 o  213.758   7.7595  316.675   19.021  ?   294.069   37.967  324.251   21.978  208.060   13.605  219.457   7.4666 -11.39722 15.51905     ? 
1 1 1   13   17   15 o  125.950   5.2494  108.162   8.7024  ?    98.923   13.333  115.020   11.486  121.148   8.2053  130.751   6.5496 -9.603432 10.49870     ? 
1 1 1   13   17   16 o  263.747   5.2098  465.949   18.247  ?   486.773   28.101  450.768   23.993  268.744   7.7959  258.751   6.9132 9.993164 10.41962     ? 
1 1 1   13   17   17 o  273.117   4.8389  502.485   17.723  ?   493.594   25.128  511.287   25.001  270.700   6.9207  275.535   6.7649 -4.835510 9.677814     ? 
1 1 1   13   17   18 o  101.325   5.5356   68.613   7.4121  ?    72.923   11.664   65.694   9.5995  103.926   8.3677   98.724   7.2494 5.202927 11.07125     ? 
1 1 1   13   17   19 o  108.982   5.3356   80.659   7.6941  ?    76.488   11.717   83.821   10.202  106.430   8.2079  111.533   6.8194 -5.103065 10.67116     ? 
1 1 1   13   17   20 o  146.001   5.6291  143.978   11.023  ?   143.976   15.599  143.981   15.580  145.999   7.9658  146.003   7.9556 -0.3982544E-02 11.25812     ? 
1 1 1   13   17   21 o   34.263   8.1260   7.5318   4.3899  ?    7.6660   5.9112   7.3667   6.5551   34.193   11.187   34.333   11.789 -0.1397705 16.25208     ? 
1 1 1   13   17   22 o   77.507   7.0124   44.136   6.5742  ?    56.170   8.7662   28.669   9.9384   91.219   7.1648   63.794   12.057 27.42499 14.02474     ? 
1 1 1   13   17   23 o  112.280   5.1094   84.983   7.6862  ?    90.021   11.173   80.456   10.591  115.434   7.2160  109.127   7.2355 6.306770 10.21871     ? 
1 1 1   13   17   24 o  111.955   5.0370   84.824   7.5532  ?    82.204   10.862   87.277   10.510  110.251   7.3454  113.659   6.8941 -3.407326 10.07393     ? 
1 1 1   13   17   25 o   96.744   5.7720   64.612   7.2416  ?    58.573   11.526   68.550   9.3080   92.787   9.2615  100.700   6.8913 -7.912613 11.54406     ? 
1 1 1   13   17   26 o  138.616   4.9158  130.160   9.1312  ?   124.569   12.974  135.647   12.853  135.631   7.1318  141.601   6.7675 -5.970337 9.831669     ? 
1 1 1   13   17   27 o  123.729   5.0060  103.858   8.2977  ?   100.905   11.921  106.633   11.557  121.983   7.2859  125.475   6.8669 -3.491959 10.01194     ? 
1 1 1   13   17   28 o  216.756   4.8399  318.659   14.063  ?   308.297   19.989  328.814   19.788  213.216   6.9894  220.296   6.6969 -7.080536 9.679873     ? 
1 1 1   13   17   29 o   95.267   5.5805   61.617   7.1014  ?    54.223   9.7593   69.937   10.353   89.162   8.1604  101.371   7.6140 -12.20886 11.16092     ? 
1 1 1   13   17   30 f   95.278   5.5254   62.268   7.0090  ?    54.717   10.044   69.435   9.7856   89.500   8.3668  101.056   7.2193 -11.55597 11.05087     ? 
1 1 1   13   17   31 f   89.539   6.1147   54.959   7.1712  ?    55.171   11.444   54.823   9.2019   89.464   9.5369   89.614   7.6556 -0.1500473 12.22948     ? 
1 1 1   13   17   32 o   65.262   7.7905   28.744   6.5201  ?    35.345   10.885   25.050   8.1425   71.221   11.395   59.304   10.627 11.91656 15.58092     ? 
1 1 1   13   17   33 o   16.701   5.6836  -7.5408   3.6874  ?   -7.2932   4.8331  -7.8857   5.7042   15.837   7.6339   17.566   8.4223 -1.729142 11.36712     ? 
1 1 1   13   17   34 o   68.663   11.622   38.671   8.8017  ?    40.757   9.6591   28.465   21.369   76.628   9.3978   60.698   21.260 15.92922 23.24407     ? 
1 1 1   13   17   35 o   75.850   7.0618   40.618   7.1134  ?    43.854   9.6928   36.841   10.472   79.423   9.0987   72.276   10.802 7.147499 14.12364     ? 
1 1 1   13   17   36 o   31.526   8.8216   4.6022   5.5263  ?    4.3377   7.6178   4.8959   8.0290   30.974   12.293   32.078   12.655 -1.103815 17.64318     ? 
1 1 1   13   17   37 o   52.038   8.0098   20.182   5.4167  ?    19.547   8.0128   20.717   7.3506   51.027   11.922   53.049   10.700 -2.022209 16.01950     ? 
1 1 1   13   17   38 o   94.536   5.8299   62.920   7.2939  ?    52.095   10.394   73.424   10.238   86.098   9.0003  102.975   7.4125 -16.87673 11.65977     ? 
1 1 1   13   17   39 o  105.935   5.6402   78.418   7.9819  ?    74.148   11.598   82.260   11.002  102.974   8.3972  108.896   7.5322 -5.922493 11.28040     ? 
1 1 1   13   17   40 f   25.217   7.5587   0.9439   4.5182  ?   -2.5069   7.1886   3.1974   5.8091   23.679   10.682   26.755   10.697 -3.076422 15.11747     ? 
1 1 1   13   17   41 o   43.395   9.0681   14.999   5.9419  ?    8.8984   9.3431   19.142   7.6997   36.737   13.873   50.052   11.682 -13.31522 18.13611     ? 
1 1 1   13   17   42 o   58.933   9.3686   26.850   7.1849  ?    34.872   11.259   21.338   9.3322   66.409   13.105   51.456   13.392 14.95275 18.73728     ? 
1 1 1   13   17   43 o   57.701   11.109   27.958   7.6692  ?    31.592   17.356   27.076   8.5490   56.365   19.185   59.038   11.206 -2.673332 22.21790     ? 
1 1 1   13   17   44 o   36.997   9.1044   11.114   5.5828  ?    8.6323   9.1526   12.584   7.0453   34.728   13.569   39.266   12.143 -4.538006 18.20882     ? 
1 1 1   13   17   45 o   28.347   8.3771   1.9063   6.1374  ?    8.3365   7.1723 -15.6787   11.861   33.257   12.233   23.436   11.448 9.820784 16.75415     ? 
1 1 1   13   17   46 o   87.818   6.7014   58.741   7.8300  ?    50.563   10.393   69.478   11.908   80.703   9.6011   94.933   9.3517 -14.23035 13.40275     ? 
1 1 1   13   18    0 o  227.211   8.2775  361.599   23.552  ?   387.960   29.421  314.570   39.298  239.713   9.1811  214.709   13.776 0.000000 0.000000     ? 
1 1 1   13   18    1 o   74.067   7.7176   37.950   7.3181  ?    47.166   10.436   29.035   10.264   83.661   9.3004   64.474   12.319 19.18696 15.43516     ? 
1 1 1   13   18    2 o  499.705   9.2946  1688.97   54.399  ?   1686.88   63.101  1695.04  107.353  500.280   9.4037  499.131   16.035 1.149475 18.58916     ? 
1 1 1   13   18    3 f  242.399   7.5322  395.617   21.727  ?   394.448   25.409  398.798   41.906  242.095   7.8249  242.703   12.873 -0.6077728 15.06447     ? 
1 1 1   13   18    4 o  214.139   7.4412  309.171   19.044  ?   308.749   22.338  310.294   36.440  214.185   7.7755  214.092   12.690 0.9219360E-01 14.88245     ? 
1 1 1   13   18    5 o  177.040   7.2359  207.385   15.488  ?   202.171   18.194  221.110   29.516  173.307   7.8268  180.774   12.173 -7.466934 14.47190     ? 
1 1 1   13   18    6 o  155.345   7.0241  160.307   12.490  ?   158.047   14.277  167.677   25.783  153.287   6.9439  157.403   12.212 -4.115845 14.04823     ? 
1 1 1   13   18    7 o  462.519   7.8752  1445.87   48.851  ?   1445.41   69.557  1446.33   68.625  462.421   11.215  462.618   11.059 -0.1967468 15.75045     ? 
1 1 1   13   18    8 o  216.385   5.8161  317.351   16.046  ?   321.868   19.901  308.958   27.127  218.750   6.7828  214.020   9.4500 4.729965 11.63223     ? 
1 1 1   13   18    9 o  285.651   7.5925  510.561   25.517  ?   471.088   29.194  638.319   52.522  264.442   8.2308  306.860   12.761 -42.41785 15.18500     ? 
1 1 1   13   18   10 o  108.030   6.3660   77.420   9.1483  ?    68.074   12.057   90.100   14.044  100.475   8.9468  115.585   9.0587 -15.10954 12.73201     ? 
1 1 1   13   18   11 o  163.752   7.5888  181.320   14.781  ?   181.258   28.462  181.343   17.295  163.424   12.985  164.079   7.8587 -0.6549530 15.17764     ? 
1 1 1   13   18   12 o  254.910   7.2950  437.656   18.575  ?   441.668   45.552  436.856   20.343  254.934   13.322  254.886   5.9503 0.4841614E-01 14.59008     ? 
1 1 1   13   18   13 o  406.819   6.4150  1108.70   33.121  ?   1143.94   57.349  1091.06   40.571  411.211   10.398  402.428   7.5163 8.782928 12.82993     ? 
1 1 1   13   18   14 o  281.827   5.2673  537.073   19.667  ?   523.544   30.062  547.197   26.005  278.598   8.0448  285.055   6.8015 -6.457581 10.53466     ? 
1 1 1   13   18   15 o  203.287   4.7364  278.487   12.905  ?   266.432   18.272  290.484   18.228  198.876   6.8499  207.699   6.5431 -8.823120 9.472786     ? 
1 1 1   13   18   16 o  185.735   4.7026  232.321   11.714  ?   237.087   16.681  227.685   16.453  187.616   6.6289  183.854   6.6720 3.762680 9.405200     ? 
1 1 1   13   18   17 o  319.596   4.9758  688.503   21.329  ?   694.222   30.323  682.903   30.008  320.908   7.0447  318.285   7.0290 2.623260 9.951597     ? 
1 1 1   13   18   18 o  117.158   4.9538   92.604   7.7818  ?    90.881   11.083   94.280   10.929  116.072   7.1188  118.244   6.8908 -2.172539 9.907612     ? 
1 1 1   13   18   19 o   45.315   9.7084   12.951   5.2852  ?    15.526   12.685   12.411   5.8139   48.705   16.402   41.925   10.391 6.780323 19.41679     ? 
1 1 1   13   18   20 o   44.665   7.6239   14.661   4.5027  ?    10.917   7.2328   17.030   5.7536   39.945   12.295   49.386   9.0182 -9.441296 15.24776     ? 
1 1 1   13   18   21 o  167.653   5.9799  190.475   12.564  ?   190.650   15.268  190.109   22.111  168.068   6.7727  167.237   9.8573 0.8315582 11.95974     ? 
1 1 1   13   18   22 o   60.155   7.4450   25.009   5.7074  ?    24.747   7.2713   25.429   9.2114   60.374   8.9792   59.936   11.878 0.4377022 14.88994     ? 
1 1 1   13   18   23 o   49.443   6.8655   17.682   4.4037  ?    11.138   6.3874   23.611   6.0797   39.836   11.385   59.049   7.6761 -19.21360 13.73103     ? 
1 1 1   13   18   24 f   81.491   6.2126   44.610   6.7482  ?    51.593   10.193   39.161   9.0040   87.107   8.7241   75.875   8.8474 11.23228 12.42526     ? 
1 1 1   13   18   25 o   29.874   6.5412   5.3107   3.4911  ?   -1.7830   5.3773   10.479   4.5901   21.293   9.4473   38.455   9.0497 -17.16176 13.08237     ? 
1 1 1   13   18   26 o  121.743   5.0073  100.497   8.1753  ?   100.070   11.645  100.912   11.480  121.475   7.1472  122.010   7.0148 -0.5349274 10.01450     ? 
1 1 1   13   18   27 o   88.968   5.4375   54.163   6.4464  ?    48.025   9.2337   59.998   9.0039   83.935   8.2018   94.001   7.1413 -10.06559 10.87506     ? 
1 1 1   13   18   28 f   71.935   5.7292   35.307   5.5169  ?    35.091   8.0451   35.498   7.5797   71.688   8.3668   72.182   7.8289 -0.4943237 11.45843     ? 
1 1 1   13   18   29 o   20.453   6.2390  -3.2226   3.5300  ?   -9.2763   4.9762   2.9090   5.0082   15.148   7.4029   25.759   10.045 -10.61025 12.47800     ? 
1 1 1   13   18   30 o   38.371   8.4982   10.478   4.8698  ?    11.969   6.1189   7.9013   8.0430   40.780   10.954   35.963   12.996 4.816685 16.99633     ? 
1 1 1   13   18   31 o   50.356   8.3344   17.534   5.4829  ?    23.729   8.7756   13.568   7.0223   57.350   11.802   43.362   11.772 13.98825 16.66887     ? 
1 1 1   13   18   32 o  132.796   5.6007  120.367   9.8193  ?   123.399   15.378  118.280   12.759  133.967   8.5582  131.624   7.2269 2.342438 11.20140     ? 
1 1 1   13   18   33 o  108.610   7.4417   86.563   10.155  ?    97.152   12.886   69.205   16.498  118.763   8.0893   98.457   12.493 20.30668 14.88335     ? 
1 1 1   13   18   34 o  147.863   5.8110  151.119   11.515  ?   154.942   16.103  147.119   16.473  149.886   8.0098  145.841   8.4211 4.044678 11.62204     ? 
1 1 1   13   18   35 o   50.694   8.3290   19.692   5.6195  ?    14.404   9.0896   22.963   7.1496   44.092   13.818   57.297   9.3031 -13.20495 16.65803     ? 
1 1 1   13   18   36 o   25.822   7.6011   1.5164   4.4519  ?   -3.1095   7.5551   3.9769   5.5101   24.101   10.904   27.544   10.593 -3.443375 15.20215     ? 
1 1 1   13   18   37 o   52.374   7.8412   20.140   5.3207  ?    22.932   7.9730   17.898   7.1441   55.697   11.062   49.050   11.116 6.647163 15.68249     ? 
1 1 1   13   18   38 o   33.510   7.6437   7.1205   4.6601  ?   -1.6644   7.1977   13.461   6.1147   24.496   10.896   42.524   10.723 -18.02814 15.28730     ? 
1 1 1   13   18   39 o   23.029   7.2942  -2.1176   4.3141  ?    0.5904   7.6760  -3.3679   5.2158   26.930   11.630   19.128   8.8072 7.802362 14.58835     ? 
1 1 1   13   18   40 o   60.332   9.1933   32.527   7.2749  ?    14.776   12.567   41.475   8.9220   44.168   16.200   76.495   8.6957 -32.32721 18.38667     ? 
1 1 1   13   18   41 o   39.426   9.0473   11.244   5.4521  ?    16.443   8.7606   7.9577   6.9654   45.207   13.452   33.645   12.102 11.56250 18.09454     ? 
1 1 1   13   18   42 f   50.697   8.9033   20.438   5.9166  ?    22.902   9.4961   18.874   7.5643   52.637   13.412   48.757   11.713 3.879284 17.80659     ? 
1 1 1   13   18   43 o   39.752   10.009   7.5536   6.2745  ?    26.554   13.018   1.8038   7.1613   53.136   16.518   26.367   11.308 26.76913 20.01773     ? 
1 1 1   13   18   44 o   49.190   8.1870   20.006   5.8228  ?    10.152   8.3215   29.459   8.1506   35.851   13.178   62.528   9.7182 -26.67694 16.37399     ? 
1 1 1   13   18   45 o   23.207   7.8118  -7.1504   5.9349  ?  -10.4319   7.1315   0.2422   10.704   18.157   8.8710   28.257   12.861 -10.09987 15.62368     ? 
1 1 1   13   19    0 o  ?   ?  -26.6418   6.1437  ?    0.0000   0.0000 -26.6418   6.1437  ?   ?   ?   ?  -0.000000 0.000000     ? 
1 1 1   13   19    1 o   42.441   5.4840   12.387   3.0364  ?    14.507   4.3379   10.351   4.2517   46.433   6.9651   38.449   8.4727 7.984108 10.96809     ? 
1 1 1   13   19    2 o  335.306   5.8021  757.289   26.089  ?   779.645   37.160  735.559   36.636  340.196   8.1437  330.415   8.2666 9.780731 11.60416     ? 
1 1 1   13   19    3 o  340.750   6.4486  782.071   28.954  ?   777.604   37.542  788.629   45.488  339.727   8.2387  341.773   9.9227 -2.045593 12.89713     ? 
1 1 1   13   19    4 o  470.055   7.2369  1500.45   44.751  ?   1535.55   58.274  1450.00   69.866  477.142   9.1054  462.968   11.251 14.17377 14.47388     ? 
1 1 1   13   19    5 o  277.141   6.8087  518.457   25.308  ?   517.594   35.982  519.302   35.602  276.901   9.6882  277.380   9.5693 -0.4786682 13.61732     ? 
1 1 1   13   19    6 o  309.254   7.0053  646.278   29.018  ?   604.727   40.897  688.404   41.179  299.175   10.192  319.333   9.6140 -20.15778 14.01059     ? 
1 1 1   13   19    7 o  478.273   9.8575  1556.21   59.302  ?   1555.37  103.614  1556.62   72.319  476.998   16.195  479.549   11.243 -2.550659 19.71509     ? 
1 1 1   13   19    8 o  350.312   7.1398  829.434   33.547  ?   831.839   47.654  827.070   47.233  350.807   10.128  349.816   10.067 0.9906006 14.27953     ? 
1 1 1   13   19    9 o  238.982   7.7828  382.187   21.783  ?   377.423   25.197  396.281   43.341  236.626   7.9389  241.338   13.389 -4.712097 15.56563     ? 
1 1 1   13   19   10 o  177.807   6.0671  212.603   14.305  ?   208.321   18.778  218.524   22.082  175.760   7.9653  179.855   9.1538 -4.094131 12.13412     ? 
1 1 1   13   19   11 o  166.785   5.9263  193.055   12.520  ?   205.701   15.655  170.609   20.857  174.775   6.6780  158.795   9.7923 15.97920 11.85264     ? 
1 1 1   13   19   12 o  183.706   5.5001  227.675   13.550  ?   223.196   19.193  232.124   19.132  181.893   7.8670  185.519   7.6886 -3.626755 11.00017     ? 
1 1 1   13   19   13 o  370.803   5.3603  933.031   25.665  ?   905.757   42.150  949.102   32.355  366.176   8.5818  375.429   6.4252 -9.253632 10.72057     ? 
1 1 1   13   19   14 o  257.456   4.7944  446.717   16.553  ?   437.600   23.446  455.778   23.374  254.822   6.8596  260.090   6.7002 -5.267883 9.588864     ? 
1 1 1   13   19   15 o  149.826   4.9918  150.712   9.9898  ?   144.479   13.423  158.451   14.957  146.395   6.8359  153.257   7.2761 -6.862061 9.983518     ? 
1 1 1   13   19   16 o  145.449   4.7132  142.691   9.1908  ?   140.145   13.121  145.144   12.878  144.161   6.7858  146.738   6.5430 -2.577087 9.426422     ? 
1 1 1   13   19   17 o  101.809   5.0839   69.958   6.9417  ?    70.001   9.8890   69.917   9.7465  101.835   7.2399  101.783   7.1392 0.5149078E-01 10.16779     ? 
1 1 1   13   19   18 o  316.040   4.9758  674.107   21.092  ?   682.738   30.000  665.673   29.659  318.042   7.0326  314.039   7.0411 4.002228 9.951646     ? 
1 1 1   13   19   19 o  171.299   5.1373  198.045   11.655  ?   199.723   17.997  196.834   15.295  171.824   7.8091  170.775   6.6773 1.049103 10.27465     ? 
1 1 1   13   19   20 o  149.103   5.8964  147.533   11.006  ?   159.519   19.780  142.159   13.245  153.133   9.6300  145.074   6.8068 8.058640 11.79276     ? 
1 1 1   13   19   21 o  143.709   6.4370  147.265   11.220  ?   158.436   13.587  123.326   19.891  153.152   6.6143  134.266   11.045 18.88602 12.87400     ? 
1 1 1   13   19   22 o  162.407   5.2407  178.894   11.278  ?   180.277   14.875  177.024   17.296  163.275   6.7921  161.540   7.9828 1.734543 10.48130     ? 
1 1 1   13   19   23 o  238.563   5.2493  386.852   16.605  ?   392.429   21.986  379.445   25.336  240.777   6.8078  236.348   7.9920 4.429520 10.49851     ? 
1 1 1   13   19   24 o   80.780   6.2010   44.861   6.5879  ?    46.605   8.6180   42.410   10.219   82.828   7.7572   78.732   9.6764 4.095528 12.40192     ? 
1 1 1   13   19   25 o   74.706   7.0886   41.601   6.2327  ?    60.494   8.7097   21.771   8.9230   94.449   6.8751   54.963   12.399 39.48622 14.17730     ? 
1 1 1   13   19   26 o   52.141   6.9487   19.076   4.7461  ?    17.695   6.8520   20.349   6.5803   49.763   10.591   54.519   8.9985 -4.756123 13.89734     ? 
1 1 1   13   19   27 o   36.450   7.5541   9.4560   3.9641  ?    7.6397   6.0491   10.823   5.2481   33.970   11.327   38.930   9.9983 -4.959736 15.10828     ? 
1 1 1   13   19   28 o  179.205   5.1622  219.368   12.279  ?   215.085   18.658  222.640   16.307  177.440   7.8395  180.970   6.7183 -3.529282 10.32435     ? 
1 1 1   13   19   29 o   99.942   5.5630   68.289   7.4454  ?    68.952   10.275   67.555   10.804  100.510   7.6214   99.373   8.1056 1.136749 11.12593     ? 
1 1 1   13   19   30 o   42.873   7.7944   13.364   4.5617  ?    10.579   6.6131   15.892   6.3007   38.686   11.727   47.061   10.270 -8.374943 15.58875     ? 
1 1 1   13   19   31 o  111.457   5.4941   85.088   8.2042  ?    83.316   11.291   87.070   11.941  110.271   7.6341  112.643   7.9033 -2.371452 10.98828     ? 
1 1 1   13   19   32 o   95.919   9.9034   69.932   10.140  ?    62.857   20.781   72.143   11.617   89.700   17.900  102.139   8.4794 -12.43938 19.80673     ? 
1 1 1   13   19   33 o   37.586   9.9685   7.6924   7.3058  ?    13.409   9.5164  -0.5125   11.401   43.154   14.198   32.019   13.996 11.13430 19.93706     ? 
1 1 1   13   19   34 o   49.273   10.212   18.474   7.1246  ?    19.144   10.981   17.987   9.3631   49.911   15.107   48.636   13.744 1.274792 20.42392     ? 
1 1 1   13   19   35 o  113.012   5.9365   91.235   8.7220  ?    79.003   13.522   99.949   11.414  105.719   9.5361  120.305   7.0733 -14.58623 11.87302     ? 
1 1 1   13   19   36 o   34.176   8.3767   7.9139   4.6492  ?    8.2443   7.1144   7.6677   6.1422   34.918   12.265   33.434   11.413 1.483776 16.75338     ? 
1 1 1   13   19   37 f   59.952   7.2680   26.120   5.6375  ?    25.711   8.6147   26.426   7.4555   58.738   11.345   61.167   9.0873 -2.429237 14.53591     ? 
1 1 1   13   19   38 o   66.597   7.5028   31.445   6.5626  ?    36.023   10.642   28.636   8.3363   70.061   11.325   63.134   9.8443 6.927128 15.00553     ? 
1 1 1   13   19   39 o   81.193   9.8928   58.580   10.248  ?    95.170   14.050   16.978   14.981  115.598   9.0616   46.787   17.589 68.81013 19.78559     ? 
1 1 1   13   19   40 o   29.405   7.7172   4.3216   4.7442  ?   -4.6362   7.6667   9.8803   6.0394   22.786   10.557   36.025   11.259 -13.23880 15.43445     ? 
1 1 1   13   19   41 o   34.110   8.7343   8.5263   5.0633  ?    7.4005   8.5192   9.1411   6.2959   33.588   13.100   34.631   11.556 -1.042328 17.46863     ? 
1 1 1   13   19   42 o   30.093   8.0228   5.8252   4.6875  ?    1.3517   7.2123   9.0969   6.1679   26.013   11.253   34.173   11.438 -8.159452 16.04558     ? 
1 1 1   13   19   43 o   50.186   8.7534   24.427   6.7977  ?    6.5964   12.364   32.152   8.1381   34.704   14.870   65.669   9.2393 -30.96445 17.50684     ? 
1 1 1   13   19   44 o   37.877   9.5125   11.154   6.1253  ?    20.006   10.088   5.9852   7.7090   45.698   14.586   30.056   12.214 15.64172 19.02508     ? 
1 1 1   13   20    0 o  194.117   13.866  258.575   35.680  ?    0.0000   0.0000  258.575   35.680  194.117   13.866  194.117   13.866 -0.000000 0.000000     ? 
1 1 1   13   20    1 o  367.583   7.2230  914.242   35.599  ?   881.789   50.126  947.266   50.565  360.957   10.354  374.209   10.074 -13.25180 14.44591     ? 
1 1 1   13   20    2 o  249.390   6.6805  420.457   22.335  ?   404.395   31.564  436.563   31.608  244.583   9.6215  254.197   9.2705 -9.613831 13.36102     ? 
1 1 1   13   20    3 o  185.942   6.5522  233.766   16.328  ?   223.730   23.136  243.726   23.048  181.930   9.4812  189.953   9.0460 -8.022842 13.10433     ? 
1 1 1   13   20    4 o  135.878   6.1364  125.065   11.047  ?   127.408   14.609  121.936   16.882  137.445   7.9247  134.311   9.3712 3.133606 12.27272     ? 
1 1 1   13   20    5 o  238.837   6.0671  383.481   19.163  ?   375.478   24.971  394.946   29.889  235.943   7.8905  241.732   9.2184 -5.788849 12.13422     ? 
1 1 1   13   20    6 o  219.195   5.7719  325.404   16.151  ?   328.105   20.029  320.383   27.309  220.714   6.7655  217.677   9.3534 3.036591 11.54377     ? 
1 1 1   13   20    7 o   35.033   8.8117   7.0649   5.0485  ?    7.9767   8.4210   6.5533   6.3077   37.089   13.310   32.977   11.550 4.111622 17.62333     ? 
1 1 1   13   20    8 o  232.848   6.0930  366.385   18.715  ?   367.102   24.373  365.355   29.214  233.278   7.7896  232.419   9.3712 0.8592377 12.18594     ? 
1 1 1   13   20    9 f  281.847   7.7776  541.477   23.566  ?   543.088   26.403  535.171   52.258  283.891   6.9340  279.803   13.924 4.087860 15.55522     ? 
1 1 1   13   20   10 o   76.651   7.3598   42.761   6.8293  ?    48.941   8.6606   32.601   11.105   85.175   7.5808   68.128   12.617 17.04683 14.71958     ? 
1 1 1   13   20   11 o   84.280   6.4712   48.039   7.0894  ?    47.946   8.9790   48.194   11.552   84.265   7.9443   84.296   10.217 -0.3047943E-01 12.94239     ? 
1 1 1   13   20   12 o  137.492   5.6263  127.705   10.371  ?   132.972   14.745  122.548   14.590  140.313   7.8347  134.672   8.0770 5.641678 11.25258     ? 
1 1 1   13   20   13 o  194.777   5.5118  256.283   14.394  ?   265.820   20.470  246.954   20.245  198.380   7.6931  191.174   7.8953 7.205658 11.02358     ? 
1 1 1   13   20   14 o  261.524   5.2046  459.061   18.039  ?   478.908   27.990  444.960   23.593  266.213   7.8387  256.834   6.8486 9.378845 10.40911     ? 
1 1 1   13   20   15 o  125.899   4.8045  106.914   8.1125  ?   108.744   11.566  105.143   11.382  126.960   6.7919  124.839   6.7973 2.120514 9.609037     ? 
1 1 1   13   20   16 o  259.589   5.2292  454.879   18.011  ?   452.224   23.760  458.466   27.615  258.839   6.8436  260.338   7.9084 -1.499634 10.45837     ? 
1 1 1   13   20   17 o  232.461   5.1937  367.870   15.974  ?   382.692   21.184  348.336   24.320  238.098   6.6332  226.825   7.9936 11.27315 10.38732     ? 
1 1 1   13   20   18 o  104.691   5.6084   74.099   7.7675  ?    73.396   10.157   75.088   12.055  104.178   7.2691  105.205   8.5426 -1.027061 11.21676     ? 
1 1 1   13   20   19 o  172.990   5.1351  202.386   11.763  ?   203.077   18.152  201.885   15.444  173.124   7.8171  172.857   6.6611 0.2668762 10.27020     ? 
1 1 1   13   20   20 o  208.447   5.4924  294.380   15.341  ?   300.822   22.281  288.572   21.154  210.577   7.8886  206.317   7.6443 4.260162 10.98475     ? 
1 1 1   13   20   21 o   45.525   7.5372   15.105   4.7725  ?    20.540   6.4274   8.4259   7.1250   54.918   8.7257   36.133   12.292 18.78495 15.07433     ? 
1 1 1   13   20   22 o   63.737   6.9542   27.696   5.8560  ?    27.148   7.6174   28.487   9.1567   63.075   9.0038   64.399   10.601 -1.324039 13.90838     ? 
1 1 1   13   20   23 o  175.301   4.7676  208.412   11.202  ?   200.267   15.888  216.462   15.797  171.852   6.8928  178.751   6.5886 -6.898468 9.535212     ? 
1 1 1   13   20   24 o   38.861   7.3606   10.701   3.9433  ?    12.732   5.6875   8.8208   5.4720   42.198   10.168   35.525   10.645 6.673443 14.72124     ? 
1 1 1   13   20   25 o  182.467   4.8613  226.105   11.878  ?   243.015   16.925  209.693   16.674  189.258   6.6673  175.676   7.0763 13.58167 9.722552     ? 
1 1 1   13   20   26 o  117.103   5.1147   93.469   8.0234  ?    89.106   11.430   97.709   11.266  114.351   7.4518  119.854   7.0079 -5.502586 10.22940     ? 
1 1 1   13   20   27 o  145.088   4.9042  143.283   9.5434  ?   144.932   13.581  141.674   13.413  145.911   6.9394  144.264   6.9319 1.646988 9.808467     ? 
1 1 1   13   20   28 o   85.784   6.8994   50.757   7.6511  ?    50.730   12.603   50.772   9.6283   85.446   10.997   86.122   8.3351 -0.6757431 13.79880     ? 
1 1 1   13   20   29 o   60.834   7.7956   28.097   5.8423  ?    20.045   9.4094   33.148   7.4529   52.122   13.388   69.546   7.9896 -17.42403 15.59111     ? 
1 1 1   13   20   30 o   45.745   8.4371   15.417   5.2431  ?    14.068   7.5526   16.671   7.2843   43.800   12.332   47.690   11.518 -3.889801 16.87419     ? 
1 1 1   13   20   31 o   58.000   9.6460   29.484   7.4033  ?    11.538   14.435   35.890   8.6239   44.108   17.094   71.893   8.9432 -27.78528 19.29201     ? 
1 1 1   13   20   32 o   33.777   10.086   4.2357   5.0422  ?    0.8583   17.402   4.5452   5.2682   39.365   17.247   28.189   10.463 11.17599 20.17275     ? 
1 1 1   13   20   33 o   36.359   8.7017   7.3881   5.2037  ?    15.399   8.5876   2.7398   6.5415   45.130   13.291   27.587   11.236 17.54302 17.40346     ? 
1 1 1   13   20   34 o   74.072   7.8489   39.694   7.4517  ?    30.181   10.140   50.865   10.988   63.393   12.369   84.751   9.6659 -21.35795 15.69785     ? 
1 1 1   13   20   35 o   30.298   7.7735   4.4558   4.2280  ?    9.7849   6.6924   0.9162   5.4542   36.851   11.893   23.746   10.013 13.10460 15.54698     ? 
1 1 1   13   20   36 o   86.957   6.0512   53.114   7.0391  ?    55.002   10.405   51.521   9.5587   88.265   8.7884   85.649   8.3206 2.615692 12.10237     ? 
1 1 1   13   20   37 o   51.041   8.1877   19.369   5.5186  ?    26.237   8.3663   14.079   7.3424   59.260   10.928   42.821   12.196 16.43997 16.37549     ? 
1 1 1   13   20   38 o   80.621   6.4342   47.396   6.7631  ?    39.781   10.241   53.286   9.0068   74.063   10.309   87.179   7.7025 -13.11577 12.86833     ? 
1 1 1   13   20   39 o   45.994   8.4584   17.044   5.4275  ?    12.043   7.9313   21.448   7.4433   39.154   12.966   52.834   10.866 -13.68063 16.91689     ? 
1 1 1   13   20   40 o   16.173   5.5954  -9.3388   3.9044  ?   -8.6377   6.1708  -9.8069   5.0419   17.647   8.5356   14.699   7.2373 2.947403 11.19088     ? 
1 1 1   13   20   41 o   54.547   8.3341   24.135   6.0735  ?    17.999   8.6209   30.181   8.5580   45.984   13.252   63.110   10.110 -17.12611 16.66829     ? 
1 1 1   13   20   42 o   25.046   7.5128   0.7983   4.5516  ?    5.2888   6.7192  -3.0094   6.1874   29.270   11.568   20.822   9.5891 8.447718 15.02555     ? 
1 1 1   13   20   43 o   46.228   9.7011   19.858   6.4928  ?    17.888   9.3620   21.683   9.0124   43.574   14.067   48.882   13.363 -5.307278 19.40218     ? 
1 1 1   13   21    0 o  256.785   9.8844  446.371   33.930  ?    0.0000   0.0000  446.371   33.930  256.785   9.8844  256.785   9.8844 -0.000000 0.000000     ? 
1 1 1   13   21    1 o  132.094   7.3520  118.896   12.923  ?   101.779   18.261  136.068   18.291  122.418   11.121  141.769   9.6189 -19.35124 14.70409     ? 
1 1 1   13   21    2 o  363.330   5.9338  891.815   28.915  ?   877.908   40.911  905.695   40.872  360.478   8.4613  366.182   8.3216 -5.704315 11.86769     ? 
1 1 1   13   21    3 o  218.607   6.0452  322.910   17.462  ?   322.771   22.815  323.107   27.131  218.693   7.7779  218.522   9.2565 0.1710205 12.09042     ? 
1 1 1   13   21    4 o  390.957   6.7152  1028.98   34.594  ?   1004.29   44.673  1065.97   54.676  385.451   8.6407  396.463   10.282 -11.01251 13.43048     ? 
1 1 1   13   21    5 o  208.298   5.9122  301.299   15.556  ?   319.856   19.374  267.622   26.098  217.868   6.6297  198.728   9.7910 19.14018 11.82439     ? 
1 1 1   13   21    6 o  523.945   7.1917  1861.55   47.803  ?   1859.65   58.760  1865.25   82.203  524.532   8.3519  523.358   11.710 1.173767 14.38336     ? 
1 1 1   13   21    7 o   90.928   6.9100   55.962   8.3988  ?    49.836   11.623   62.655   12.149   85.695   10.112   96.161   9.4195 -10.46629 13.81991     ? 
1 1 1   13   21    8 o  151.261   6.1748  154.993   12.412  ?   155.976   16.502  153.713   18.834  151.909   8.0992  150.612   9.3230 1.296799 12.34966     ? 
1 1 1   13   21    9 o   61.208   9.5753   22.874   6.4587  ?    20.147   7.2041   34.042   14.580   53.571   10.401   68.845   16.080 -15.27395 19.15064     ? 
1 1 1   13   21   10 o  208.919   5.7136  293.151   15.285  ?   288.655   18.914  301.617   25.952  206.867   6.8166  210.971   9.1713 -4.103531 11.42710     ? 
1 1 1   13   21   11 o   79.934   6.5128   43.018   6.7978  ?    42.050   8.6309   44.601   11.032   78.849   8.1609   81.019   10.152 -2.170044 13.02565     ? 
1 1 1   13   21   12 o  257.399   5.5854  448.152   19.275  ?   432.641   27.249  463.686   27.269  252.904   8.0328  261.894   7.7629 -8.990555 11.17082     ? 
1 1 1   13   21   13 o   52.211   8.3269   19.376   5.6933  ?    18.462   8.1251   20.258   7.9800   50.946   12.075   53.477   11.469 -2.530880 16.65371     ? 
1 1 1   13   21   14 o   82.231   6.4676   45.923   7.1326  ?    45.008   10.077   46.841   10.097   81.401   9.2299   83.061   9.0626 -1.660164 12.93526     ? 
1 1 1   13   21   15 o  109.468   4.8723   80.939   7.1522  ?    83.358   10.222   78.619   10.010  111.074   6.8615  107.863   6.9192 3.210365 9.744514     ? 
1 1 1   13   21   16 o  194.159   4.9797  253.479   12.906  ?   241.307   17.267  268.884   19.426  188.959   6.8128  199.359   7.2647 -10.40068 9.959382     ? 
1 1 1   13   21   17 o  144.675   4.7627  141.537   9.2405  ?   139.897   13.142  143.140   12.995  143.833   6.8123  145.518   6.6578 -1.684402 9.525414     ? 
1 1 1   13   21   18 o   99.476   5.0697   67.045   6.7618  ?    66.499   9.6739   67.567   9.4551   99.064   7.2805   99.888   7.0572 -0.8236389 10.13946     ? 
1 1 1   13   21   19 o  218.803   5.1566  324.288   14.933  ?   326.826   23.104  322.467   19.571  219.346   7.8531  218.261   6.6852 1.084808 10.31322     ? 
1 1 1   13   21   20 o  129.760   5.2899  111.897   9.0676  ?   128.174   14.425  101.263   11.659  137.321   7.8316  122.199   7.1134 15.12138 10.57989     ? 
1 1 1   13   21   21 o  136.748   6.1867  126.243   11.282  ?   112.777   15.035  143.594   17.067  128.507   8.7228  144.990   8.7759 -16.48233 12.37349     ? 
1 1 1   13   21   22 o  122.175   5.9011  101.880   9.6668  ?   105.701   13.767   98.163   13.577  124.460   8.2469  119.891   8.4426 4.569199 11.80210     ? 
1 1 1   13   21   23 o   73.621   7.0358   37.264   6.9330  ?    40.660   9.9600   34.071   9.6566   76.929   9.6527   70.314   10.239 6.614334 14.07161     ? 
1 1 1   13   21   24 o   56.323   6.9569   22.837   4.9613  ?    19.350   7.7337   25.275   6.4675   51.804   11.436   60.843   7.9250 -9.039406 13.91377     ? 
1 1 1   13   21   25 o   47.430   7.5907   16.604   4.8032  ?    11.927   7.4352   19.954   6.2924   40.950   12.440   53.910   8.7021 -12.95997 15.18133     ? 
1 1 1   13   21   26 o   67.779   6.7837   31.294   6.1125  ?    37.776   9.1445   26.058   8.2184   74.125   9.1975   61.432   9.9739 12.69340 13.56733     ? 
1 1 1   13   21   27 o  113.441   5.8540   88.010   8.8903  ?    91.717   13.071   84.818   12.128  115.613   8.4287  111.269   8.1262 4.344009 11.70802     ? 
1 1 1   13   21   28 o   61.861   6.7967   27.259   5.4179  ?    22.760   7.8204   31.412   7.5130   56.175   10.771   67.546   8.2925 -11.37109 13.59347     ? 
1 1 1   13   21   29 o   81.932   6.6651   47.276   7.1872  ?    37.187   10.168   57.348   10.160   72.758   10.420   91.106   8.3143 -18.34829 13.33018     ? 
1 1 1   13   21   30 o   71.407   6.8169   35.653   6.5224  ?    34.212   9.2840   37.058   9.1652   69.902   9.9020   72.912   9.3717 -3.010216 13.63374     ? 
1 1 1   13   21   31 o   26.957   7.5784   0.1128   4.1525  ?    8.2707   7.3802  -3.6660   5.0230   35.297   12.483   18.617   8.5973 16.68020 15.15683     ? 
1 1 1   13   21   32 o   71.813   8.2601   36.626   7.0680  ?    40.820   13.173   34.930   8.3759   73.067   13.950   70.559   8.8502 2.508072 16.52028     ? 
1 1 1   13   21   33 o   33.585   7.5215   4.0016   5.1071  ?    16.533   7.2346  -8.4469   7.2106   46.973   11.561   20.197   9.6251 26.77555 15.04308     ? 
1 1 1   13   21   34 o   89.913   6.3035   55.989   7.5174  ?    51.563   9.7918   62.343   11.732   85.833   8.5052   93.993   9.3057 -8.160248 12.60690     ? 
1 1 1   13   21   35 o   68.060   6.6754   33.288   6.0417  ?    29.859   8.7777   36.375   8.3284   64.378   10.165   71.741   8.6550 -7.363800 13.35080     ? 
1 1 1   13   21   36 o  107.992   5.8797   82.549   8.4750  ?    86.417   11.626   78.163   12.381  111.015   7.8076  104.968   8.7936 6.047096 11.75947     ? 
1 1 1   13   21   37 o   57.065   8.3422   24.875   6.1640  ?    23.908   8.4259   25.989   9.0408   55.952   11.608   58.178   11.985 -2.225582 16.68450     ? 
1 1 1   13   21   38 o   65.267   7.6090   32.091   6.4886  ?    28.202   8.8135   36.693   9.5880   60.278   11.317   70.255   10.175 -9.977303 15.21806     ? 
1 1 1   13   21   39 o   51.386   8.7911   21.341   5.9859  ?    21.105   8.2266   21.606   8.7263   51.270   12.149   51.502   12.710 -0.2318535 17.58216     ? 
1 1 1   13   21   40 o   25.687   7.3279   0.8330   4.3548  ?    7.9849   6.4333  -5.2156   5.9163   32.516   11.638   18.859   8.9083 13.65662 14.65585     ? 
1 1 1   13   21   41 o   34.805   8.0181   8.8422   5.0136  ?    0.7606   7.3475   15.883   6.8583   25.519   11.193   44.090   11.483 -18.57005 16.03619     ? 
1 1 1   13   21   42 o   32.739   8.7594   8.6060   5.3262  ?    10.579   7.5579   6.6596   7.5071   35.030   12.606   30.449   12.166 4.580843 17.51880     ? 
1 1 1   13   22    0 o  348.676   14.605  830.377   68.032  ?   830.377   68.032   0.0000   0.0000  348.676   14.605  348.676   14.605 0.000000 0.000000     ? 
1 1 1   13   22    1 o  270.329   7.0161  496.081   25.435  ?   509.891   36.136  482.523   35.806  274.087   9.8295  266.570   10.014 7.517151 14.03218     ? 
1 1 1   13   22    2 o  206.275   5.4668  287.391   15.107  ?   307.441   21.604  268.209   21.131  213.348   7.5497  199.203   7.9088 14.14575 10.93370     ? 
1 1 1   13   22    3 o  294.911   5.6717  588.022   22.434  ?   586.184   31.846  589.833   31.609  294.441   8.0636  295.381   7.9781 -0.9402466 11.34336     ? 
1 1 1   13   22    4 o  187.632   6.0048  238.627   14.871  ?   240.310   19.418  236.239   23.126  188.589   7.6764  186.674   9.2360 1.914902 12.00964     ? 
1 1 1   13   22    5 o  209.117   5.9058  303.212   15.657  ?   320.517   19.546  272.223   26.155  217.986   6.6850  200.249   9.7379 17.73663 11.81167     ? 
1 1 1   13   22    6 o   46.855   8.2693   15.735   5.1631  ?    17.011   6.8019   13.999   7.9307   49.078   10.640   44.632   12.662 4.446007 16.53865     ? 
1 1 1   13   22    7 o  281.578   5.9281  535.518   21.297  ?   532.620   26.308  541.029   36.277  280.884   6.9830  282.272   9.5816 -1.388977 11.85619     ? 
1 1 1   13   22    8 o   54.909   8.5547   21.403   6.1188  ?    21.538   8.9772   21.286   8.3620   55.016   12.455   54.801   11.730 0.2144051 17.10945     ? 
1 1 1   13   22    9 o  228.249   7.6039  355.039   18.721  ?   354.859   20.986  355.741   41.425  229.245   6.8251  227.253   13.590 1.992523 15.20770     ? 
1 1 1   13   22   10 o  134.598   5.8099  123.054   10.076  ?   123.865   12.634  121.637   16.703  135.403   6.9562  133.793   9.3075 1.610550 11.61970     ? 
1 1 1   13   22   11 o   49.398   8.1679   17.406   5.2616  ?    17.781   6.8781   16.876   8.1697   50.142   10.560   48.654   12.463 1.487770 16.33573     ? 
1 1 1   13   22   12 o   88.016   6.1387   51.863   7.0738  ?    49.400   8.9774   55.896   11.489   85.397   7.8376   90.635   9.4503 -5.237473 12.27747     ? 
1 1 1   13   22   13 o   95.733   6.0422   62.207   7.7529  ?    65.595   11.083   58.962   10.849   98.303   8.4057   93.163   8.6821 5.140091 12.08444     ? 
1 1 1   13   22   14 o   77.018   6.5897   40.399   6.7929  ?    44.046   9.7357   36.940   9.4826   80.441   9.0233   73.595   9.6062 6.846260 13.17949     ? 
1 1 1   13   22   15 o  179.603   5.1503  218.419   12.202  ?   219.595   19.083  217.606   15.871  179.844   7.9108  179.362   6.5972 0.4824524 10.30066     ? 
1 1 1   13   22   16 o  237.419   6.0027  387.483   17.727  ?   373.324   31.322  394.156   21.502  233.516   10.000  241.323   6.6427 -7.807190 12.00538     ? 
1 1 1   13   22   17 o  126.343   5.2744  109.618   8.7624  ?   101.112   13.497  115.814   11.520  121.887   8.2560  130.799   6.5663 -8.912361 10.54885     ? 
1 1 1   13   22   18 o   38.046   7.7558   10.366   4.5696  ?    3.6458   7.1315   15.047   5.9521   30.096   11.910   45.997   9.9378 -15.90135 15.51163     ? 
1 1 1   13   22   19 o  136.339   6.1894  129.018   10.449  ?   121.754   18.496  132.423   12.664  132.957   10.372  139.720   6.7576 -6.763306 12.37882     ? 
1 1 1   13   22   20 o  102.731   5.2094   72.276   7.1222  ?    63.355   10.220   80.700   9.9309   96.417   7.9026  109.046   6.7897 -12.62890 10.41882     ? 
1 1 1   13   22   21 o  125.666   5.8848  107.841   9.9085  ?   114.742   14.154  101.209   13.875  129.657   8.1389  121.675   8.5020 7.982407 11.76969     ? 
1 1 1   13   22   22 o  134.615   4.9034  123.184   8.8453  ?   130.767   12.678  115.992   12.347  138.681   6.8155  130.548   7.0513 8.132065 9.806738     ? 
1 1 1   13   22   23 o  213.031   5.2801  309.588   14.902  ?   309.195   19.606  310.125   22.933  213.157   6.8575  212.905   8.0307 0.2521210 10.56021     ? 
1 1 1   13   22   24 o  137.111   5.1680  127.444   9.4696  ?   121.026   12.750  135.339   14.141  133.332   7.1296  140.889   7.4833 -7.556793 10.33590     ? 
1 1 1   13   22   25 o   36.356   7.8195   9.2755   4.1769  ?    7.9646   5.9056   10.588   5.9086   34.243   11.181   38.468   10.935 -4.225323 15.63902     ? 
1 1 1   13   22   26 o   34.890   7.5195   8.6176   3.8406  ?    7.9344   5.6999   9.1857   5.1977   33.947   10.978   35.833   10.279 -1.885712 15.03908     ? 
1 1 1   13   22   27 o   43.607   7.7306   13.239   4.6627  ?    20.331   7.1423   7.9715   6.1554   53.015   10.416   34.200   11.426 18.81456 15.46120     ? 
1 1 1   13   22   28 o   81.325   6.4566   46.207   6.9812  ?    39.311   9.8505   53.167   9.8955   74.981   9.7946   87.669   8.4152 -12.68846 12.91315     ? 
1 1 1   13   22   29 o   74.277   5.9914   38.111   5.9482  ?    36.001   8.0136   40.700   8.8764   72.054   8.2918   76.501   8.6507 -4.446747 11.98278     ? 
1 1 1   13   22   30 o   36.692   8.1319   9.1483   4.9159  ?    2.8583   7.0606   15.066   6.8485   28.454   11.641   44.929   11.358 -16.47439 16.26383     ? 
1 1 1   13   22   31 o   98.591   7.4291   70.857   9.3923  ?    63.931   15.220   75.117   11.936   93.610   12.122  103.572   8.5918 -9.961777 14.85813     ? 
1 1 1   13   22   32 o  118.791   5.6413   98.919   8.8975  ?   105.942   12.067   90.553   13.171  123.809   7.2667  113.774   8.6307 10.03529 11.28252     ? 
1 1 1   13   22   33 o   28.808   8.3481   2.4331   5.1794  ?    5.9443   7.9154  -0.1960   6.8494   32.591   12.651   25.026   10.896 7.565409 16.69622     ? 
1 1 1   13   22   34 o   65.526   8.0775   28.676   6.6220  ?    17.959   8.1406   49.640   11.386   48.163   12.495   82.890   10.241 -34.72615 16.15504     ? 
1 1 1   13   22   35 o  124.209   5.8100  106.636   9.5611  ?    95.876   12.395  122.446   15.024  116.843   7.9088  131.575   8.5133 -14.73220 11.62004     ? 
1 1 1   13   22   36 o   26.938   7.8008   2.9020   4.4808  ?    3.1799   6.5682   2.6601   6.1283   27.528   11.241   26.348   10.819 1.180105 15.60160     ? 
1 1 1   13   22   37 o   50.631   8.3363   20.399   5.5704  ?    22.668   7.8864   18.140   7.8690   53.833   11.283   47.430   12.275 6.402405 16.67254     ? 
1 1 1   13   22   38 o   38.922   7.8680   11.433   4.7694  ?    18.783   6.9113   4.7504   6.5900   48.998   10.806   28.846   11.439 20.15209 15.73590     ? 
1 1 1   13   22   39 o   27.391   7.9159   3.5649   4.6537  ?    5.5825   6.7203   1.7061   6.4505   29.609   11.611   25.174   10.762 4.435009 15.83181     ? 
1 1 1   13   22   40 o   37.067   8.4912   11.327   4.8652  ?    13.189   6.9162   9.5028   6.8453   39.715   11.983   34.419   12.034 5.296196 16.98235     ? 
1 1 1   13   22   41 f   29.752   8.2914   6.0136   4.9635  ?    3.1509   6.8048   9.2683   7.2558   26.236   11.131   33.267   12.292 -7.030926 16.58285     ? 
1 1 1   13   23    0 o   25.710   15.625   4.2456   10.056  ?    4.2456   10.056   0.0000   0.0000   25.710   15.625   25.710   15.625 0.000000 0.000000     ? 
1 1 1   13   23    1 o   56.460   10.273   22.871   7.8261  ?    24.016   11.247   21.795   10.897   57.800   14.525   55.119   14.532 2.680248 20.54641     ? 
1 1 1   13   23    2 o  279.765   5.6148  530.021   21.068  ?   538.717   29.940  521.492   29.652  282.047   7.9142  277.483   7.9668 4.563538 11.22969     ? 
1 1 1   13   23    3 o  222.643   5.4909  335.601   16.396  ?   334.815   23.330  336.369   23.048  222.370   7.8218  222.916   7.7083 -0.5460968 10.98174     ? 
1 1 1   13   23    4 o   28.895   7.7539   3.9915   4.1958  ?    2.2315   6.1213   5.5512   5.7625   27.008   10.916   30.781   11.015 -3.773138 15.50774     ? 
1 1 1   13   23    5 o   19.531   6.1183  -1.7337   3.2321  ?   -3.7139   4.7793  -0.0647   4.3876   18.241   8.4104   20.820   8.8881 -2.579224 12.23653     ? 
1 1 1   13   23    6 o   66.866   6.6125   29.904   5.8532  ?    27.452   7.5766   33.532   9.2180   63.570   8.8858   70.163   9.7951 -6.592457 13.22502     ? 
1 1 1   13   23    7 o  204.276   6.1368  283.246   16.653  ?   282.406   22.066  284.358   25.383  204.099   8.0605  204.453   9.2559 -0.3541565 12.27365     ? 
1 1 1   13   23    8 o  229.651   6.8177  359.227   20.970  ?   362.155   30.536  356.614   28.849  230.445   9.8792  228.856   9.3981 1.589249 13.63541     ? 
1 1 1   13   23    9 o   40.897   10.209   8.4299   8.0219  ?    17.854   10.507  -4.7389   12.420   50.110   14.685   31.683   14.187 18.42686 20.41897     ? 
1 1 1   13   23   10 o  212.329   6.8250  306.684   19.402  ?   325.157   28.501  290.729   26.487  218.235   9.7367  206.422   9.5666 11.81334 13.65003     ? 
1 1 1   13   23   11 f  126.860   6.7504  109.569   11.434  ?   124.888   16.626   95.823   15.750  135.338   9.1590  118.381   9.9189 16.95765 13.50086     ? 
1 1 1   13   23   12 o   79.729   6.6144   43.564   6.8985  ?    44.162   8.8681   42.648   10.978   80.588   8.2042   78.870   10.378 1.717964 13.22889     ? 
1 1 1   13   23   13 o  191.633   5.5513  249.663   14.259  ?   240.130   20.217  259.100   20.115  187.937   8.0201  195.330   7.6775 -7.393204 11.10255     ? 
1 1 1   13   23   14 o  162.996   5.5635  180.587   12.161  ?   185.269   17.340  176.056   17.060  165.085   7.8310  160.907   7.9047 4.177658 11.12697     ? 
1 1 1   13   23   15 o   46.002   8.5258   15.634   5.6070  ?    8.5960   8.4461   21.179   7.4974   37.407   13.340   54.597   10.620 -17.19061 17.05151     ? 
1 1 1   13   23   16 o  134.725   5.2462  124.199   9.2910  ?   119.239   14.504  127.651   12.099  132.232   8.1776  137.219   6.5740 -4.987213 10.49236     ? 
1 1 1   13   23   17 o   54.175   6.3856   20.381   4.5334  ?    18.814   6.3529   22.007   6.4711   51.595   9.5310   56.755   8.5006 -5.159977 12.77110     ? 
1 1 1   13   23   18 o   35.693   7.1899   8.8198   3.6146  ?    10.841   5.4455   7.2274   4.8329   38.967   10.273   32.419   10.062 6.547218 14.37976     ? 
1 1 1   13   23   19 o   36.407   7.8036   8.9457   4.0384  ?    10.949   6.6431   7.7712   5.0861   39.326   11.717   33.489   10.311 5.836967 15.60723     ? 
1 1 1   13   23   20 o  134.710   4.8703  123.610   8.7919  ?   119.664   12.564  127.397   12.308  132.550   7.0665  136.871   6.7041 -4.320953 9.740666     ? 
1 1 1   13   23   21 o  106.623   6.0033   78.176   8.5548  ?    72.821   12.316   83.169   11.892  102.964   8.9176  110.281   8.0395 -7.317261 12.00655     ? 
1 1 1   13   23   22 o   81.488   6.3257   45.548   6.8678  ?    46.099   10.349   45.115   9.1805   81.821   9.4303   81.155   8.4339 0.6661911 12.65148     ? 
1 1 1   13   23   23 o   91.788   9.0052   65.393   8.5183  ?    69.701   9.7270   51.220   17.644  101.069   7.1752   82.507   16.519 18.56193 18.01045     ? 
1 1 1   13   23   24 o   89.776   5.8708   55.651   7.0182  ?    56.866   9.4431   54.152   10.490   91.029   7.7341   88.523   8.8344 2.505913 11.74154     ? 
1 1 1   13   23   25 o  138.973   5.2602  131.958   9.7585  ?   126.051   13.067  139.404   14.673  135.585   7.1854  142.361   7.6843 -6.776733 10.52039     ? 
1 1 1   13   23   26 o   63.790   7.2687   29.153   6.0183  ?    31.772   8.2716   26.207   8.7727   67.591   9.1238   59.989   11.318 7.602276 14.53747     ? 
1 1 1   13   23   27 o  201.329   5.2552  278.817   14.081  ?   276.511   18.756  281.796   21.317  200.695   6.9675  201.963   7.8691 -1.267471 10.51039     ? 
1 1 1   13   23   28 o   87.424   5.8855   53.587   6.8512  ?    57.301   9.3812   49.342   10.029   90.930   7.6917   83.918   8.9103 7.012794 11.77100     ? 
1 1 1   13   23   29 o   37.134   8.3111   10.085   4.6117  ?    9.1072   7.3334   10.724   5.9313   36.160   12.466   38.107   10.995 -1.946812 16.62217     ? 
1 1 1   13   23   30 o   71.936   7.1366   35.805   6.6618  ?    40.495   11.156   33.206   8.3050   75.096   11.076   68.777   9.0026 6.318504 14.27316     ? 
1 1 1   13   23   31 o  146.184   5.6126  152.010   10.741  ?   129.957   16.248  169.126   14.314  135.842   8.9175  156.526   6.8180 -20.68439 11.22528     ? 
1 1 1   13   23   32 o   74.526   6.1444   39.384   6.1222  ?    36.220   8.7085   42.476   8.6085   71.373   9.0967   77.679   8.2623 -6.305702 12.28884     ? 
1 1 1   13   23   33 o   52.745   15.345   21.914   18.095  ?    9.5766   28.194   30.555   23.596   47.939   21.427   57.551   21.971 -9.612747 30.68908     ? 
1 1 1   13   23   34 o  136.926   5.6757  133.973   10.247  ?   118.744   15.354  146.204   13.760  129.074   8.8684  144.777   7.0856 -15.70296 11.35141     ? 
1 1 1   13   23   35 o   74.289   7.1805   40.840   7.0023  ?    40.579   9.0420   41.232   11.068   74.740   9.0196   73.837   11.175 0.9029236 14.36103     ? 
1 1 1   13   23   36 o   70.942   6.7725   37.010   6.4333  ?    35.751   8.7955   38.458   9.4343   69.766   9.3993   72.119   9.7530 -2.353264 13.54499     ? 
1 1 1   13   23   37 o   50.158   7.9959   20.337   5.5434  ?    12.202   7.8301   28.511   7.8491   38.514   12.887   61.801   9.4689 -23.28674 15.99179     ? 
1 1 1   13   23   38 o   35.577   8.3306   9.7515   4.9086  ?    14.363   6.9598   5.1876   6.9240   41.795   11.863   29.360   11.699 12.43478 16.66122     ? 
1 1 1   13   23   39 o   28.629   7.8445   4.6706   4.6236  ?    9.4747   6.5487  -0.1043   6.5288   33.972   11.776   23.286   10.367 10.68594 15.68906     ? 
1 1 1   13   24    0 o  152.795   10.147  160.176   20.586  ?   160.176   20.586   0.0000   0.0000  152.795   10.147  152.795   10.147 0.000000 0.000000     ? 
1 1 1   13   24    1 o  218.736   6.9307  326.940   20.328  ?   317.430   28.692  336.525   28.806  215.490   9.9267  221.982   9.6747 -6.492249 13.86143     ? 
1 1 1   13   24    2 o  160.756   7.0131  176.624   15.118  ?   182.066   21.558  171.359   21.207  163.213   9.8475  158.299   9.9879 4.914551 14.02612     ? 
1 1 1   13   24    3 f  139.330   6.0789  132.385   11.158  ?   130.579   17.434  133.639   14.521  138.327   9.3965  140.334   7.7147 -2.007111 12.15778     ? 
1 1 1   13   24    4 o  116.614   5.7355   92.426   8.9159  ?   106.325   12.832   79.453   12.397  125.177   7.6427  108.050   8.5540 17.12707 11.47095     ? 
1 1 1   13   24    5 o  165.704   5.8868  191.327   12.388  ?   202.542   15.505  171.536   20.597  172.995   6.6822  158.413   9.6936 14.58232 11.77361     ? 
1 1 1   13   24    6 o  224.804   5.8000  344.617   16.653  ?   346.834   20.662  340.509   28.132  226.322   6.8065  223.285   9.3931 3.036606 11.59997     ? 
1 1 1   13   24    7 o  125.105   6.9466  106.409   11.618  ?   117.286   17.260   97.397   15.711  130.911   9.8296  119.299   9.8183 11.61209 13.89322     ? 
1 1 1   13   24    8 o   62.958   7.2787   28.167   5.8040  ?    30.376   7.5400   24.953   9.0923   66.792   8.4163   59.123   11.878 7.668732 14.55730     ? 
1 1 1   13   24    9 o  131.907   7.7066  117.340   11.113  ?   115.594   12.479  124.030   24.428  130.553   7.1262  133.260   13.667 -2.707321 15.41321     ? 
1 1 1   13   24   10 o   89.636   17.494   63.640   21.798  ?    57.586   30.950   69.599   30.706   85.262   25.264   94.009   24.206 -8.746315 34.98879     ? 
1 1 1   13   24   11 o   81.673   6.8397   46.285   7.3660  ?    49.375   9.7837   42.241   11.192   85.051   8.5763   78.296   10.657 6.755028 13.67948     ? 
1 1 1   13   24   12 o  138.495   5.8490  131.041   10.389  ?   131.511   12.944  130.190   17.414  139.194   6.9331  137.797   9.4220 1.397171 11.69796     ? 
1 1 1   13   24   13 o  180.198   5.7964  222.437   13.341  ?   224.551   16.569  218.542   22.494  181.902   6.7910  178.494   9.3954 3.408157 11.59276     ? 
1 1 1   13   24   14 o  103.513   6.0102   73.219   8.3437  ?    74.384   11.793   72.050   11.807  104.354   8.4252  102.671   8.5735 1.683624 12.02039     ? 
1 1 1   13   24   15 o   39.198   8.5556   9.8065   5.3902  ?    3.4155   7.4659   16.765   7.7902   30.252   12.116   48.144   12.083 -17.89189 17.11118     ? 
1 1 1   13   24   16 o   94.648   6.9852   61.513   8.7153  ?    60.353   11.284   63.229   13.721   93.775   8.9711   95.521   10.710 -1.745239 13.97048     ? 
1 1 1   13   24   17 o  135.996   5.1442  126.119   9.3154  ?   126.378   12.458  125.792   14.029  136.289   6.8151  135.703   7.7076 0.5863647 10.28846     ? 
1 1 1   13   24   18 o  115.848   5.7162   92.106   8.6278  ?    93.104   11.009   90.518   13.890  116.944   7.0186  114.752   9.0242 2.192276 11.43232     ? 
1 1 1   13   24   19 o   77.497   6.9667   37.440   6.6572  ?    52.144   12.836   32.030   7.7863   86.616   11.048   68.378   8.4896 18.23816 13.93335     ? 
1 1 1   13   24   20 o   52.252   7.6181   19.736   5.1533  ?    17.288   8.0592   21.429   6.7026   48.687   12.329   55.817   8.9526 -7.130154 15.23622     ? 
1 1 1   13   24   21 o   57.971   8.1354   24.236   6.1832  ?    27.011   8.5431   21.183   8.9607   62.285   10.226   53.657   12.656 8.628227 16.27088     ? 
1 1 1   13   24   22 o  207.608   6.3888  300.203   17.128  ?   292.976   28.092  304.479   21.609  204.657   10.234  210.559   7.6512 -5.901749 12.77760     ? 
1 1 1   13   24   23 o   38.417   7.7295   10.985   4.3453  ?    6.6553   6.7694   14.020   5.6670   32.847   11.914   43.986   9.8503 -11.13834 15.45890     ? 
1 1 1   13   24   24 o   35.856   8.9034   8.2873   5.3707  ?    5.9784   7.4918   10.728   7.7032   32.741   12.408   38.971   12.772 -6.229588 17.80687     ? 
1 1 1   13   24   25 o  115.027   5.7722   91.752   8.8850  ?    84.196   12.492   99.486   12.639  110.094   8.4597  119.960   7.8553 -9.865585 11.54439     ? 
1 1 1   13   24   26 o   23.309   5.9542   2.7001   2.7344  ?   -2.2948   4.5210   5.5811   3.4336   18.531   8.4050   28.088   8.4359 -9.556713 11.90832     ? 
1 1 1   13   24   27 o   59.484   7.0116   25.565   5.3139  ?    34.202   7.7549   17.919   7.2962   69.999   8.2596   48.970   11.333 21.02864 14.02315     ? 
1 1 1   13   24   28 o  114.959   5.6713   91.059   8.6471  ?    97.593   13.434   86.437   11.299  118.207   8.4727  111.709   7.5411 6.498093 11.34266     ? 
1 1 1   13   24   29 o   97.065   6.8371   68.517   8.5627  ?    58.950   13.469   75.006   11.093   90.385   11.110  103.746   7.9715 -13.36117 13.67421     ? 
1 1 1   13   24   30 o   33.336   8.0294   7.6109   4.3259  ?    9.7690   6.4234   5.8198   5.8519   36.409   11.641   30.262   11.062 6.147358 16.05871     ? 
1 1 1   13   24   31 o   89.079   6.6867   58.598   7.6741  ?    46.636   11.714   67.592   10.157   79.914   10.928   98.244   7.7082 -18.32980 13.37336     ? 
1 1 1   13   24   32 o   45.086   10.641   15.372   7.5985  ?    11.168   10.026   21.046   11.647   39.494   14.473   50.679   15.603 -11.18431 21.28168     ? 
1 1 1   13   24   33 o   70.893   7.8300   37.849   7.2350  ?    43.277   10.465   32.879   10.013   76.660   10.178   65.126   11.902 11.53430 15.66001     ? 
1 1 1   13   24   34 o   99.611   6.5200   75.071   8.3258  ?    55.753   12.380   91.025   11.250   86.011   10.731  113.211   7.4088 -27.20039 13.03994     ? 
1 1 1   13   24   35 o   28.857   8.2323   1.1518   5.1569  ?   -4.4186   6.4768   10.798   8.5232   20.568   9.5882   37.146   13.385 -16.57843 16.46459     ? 
1 1 1   13   24   36 o   27.621   7.8193   4.2909   4.3956  ?    4.3797   6.2176   4.2021   6.2150   27.725   11.074   27.518   11.043 0.2072506 15.63859     ? 
1 1 1   13   24   37 o   26.520   7.2625   2.8165   4.1799  ?   -3.2785   6.0588   8.3519   5.7740   20.335   9.4086   32.706   11.066 -12.37102 14.52505     ? 
1 1 1   13   24   38 o   33.469   8.5417   9.3654   4.9221  ?    10.136   6.9457   8.5879   6.9763   34.478   12.118   32.460   12.041 2.018246 17.08338     ? 
1 1 1   13   25    0 o  209.486   10.018  299.830   28.002  ?    0.0000   0.0000  299.830   28.002  209.486   10.018  209.486   10.018 -0.000000 0.000000     ? 
1 1 1   13   25    1 o   80.085   10.908   48.343   10.906  ?    53.923   13.751   38.882   17.905   88.249   11.617   71.920   18.466 16.32893 21.81607     ? 
1 1 1   13   25    2 o  179.200   6.1840  227.350   13.465  ?   199.454   24.118  239.983   16.229  170.173   10.566  188.228   6.4282 -18.05519 12.36797     ? 
1 1 1   13   25    3 o  186.373   6.0212  235.042   14.843  ?   249.046   23.263  225.428   19.276  190.788   9.0906  181.958   7.8981 8.829865 12.04238     ? 
1 1 1   13   25    4 o  113.711   5.7589   88.118   8.7789  ?    92.108   12.522   84.262   12.311  116.268   8.0296  111.155   8.2574 5.112885 11.51779     ? 
1 1 1   13   25    5 o   82.982   6.6835   47.974   7.3122  ?    53.900   9.9278   40.946   10.811   88.879   8.3278   77.085   10.456 11.79330 13.36697     ? 
1 1 1   13   25    6 o  148.268   5.8946  151.586   11.174  ?   155.440   13.955  144.701   18.652  151.334   6.8747  145.202   9.5772 6.131729 11.78913     ? 
1 1 1   13   25    7 o  184.565   7.9767  233.572   19.106  ?   226.716   24.006  245.419   31.555  181.602   9.8553  187.528   12.545 -5.925949 15.95345     ? 
1 1 1   13   25    8 o  200.552   7.1695  270.888   16.077  ?   266.044   18.197  288.119   34.318  197.970   6.8529  203.134   12.595 -5.163406 14.33906     ? 
1 1 1   13   25    9 o  200.805   6.8443  273.730   18.434  ?   273.730   18.434   0.0000   0.0000  200.805   6.8443  ?   ?       ?      ?     ? 
1 1 1   13   25   10 o   97.342   7.5047   64.499   9.7985  ?    64.499   9.7985   0.0000   0.0000   97.342   7.5047  ?   ?       ?      ?     ? 
1 1 1   13   25   11 o  140.081   9.9291  135.187   18.656  ?   135.187   18.656   0.0000   0.0000  140.081   9.9291  ?   ?       ?      ?     ? 
1 1 1   13   25   12 o  102.039   8.8147   75.401   9.3484  ?    76.982   10.436   68.981   21.034  106.302   7.3191   97.777   16.038 8.525269 17.62931     ? 
1 1 1   13   25   13 o   92.360   10.066   64.566   10.270  ?    67.872   11.973   55.360   19.979   99.360   8.9838   85.361   18.016 13.99899 20.13127     ? 
1 1 1   13   25   14 o   90.332   7.8813   59.509   8.8688  ?    65.753   11.091   48.434   14.770   97.935   8.4430   82.729   13.311 15.20664 15.76267     ? 
1 1 1   13   25   15 o  125.384   6.3921  108.077   10.590  ?   107.600   16.420  108.417   13.857  124.884   9.8026  125.884   8.2065 -0.9999161 12.78426     ? 
1 1 1   13   25   16 o  108.205   6.0530   80.244   8.7810  ?    83.586   12.503   76.991   12.335  110.461   8.4388  105.950   8.6800 4.511642 12.10603     ? 
1 1 1   13   25   17 o  183.561   4.7405  229.306   11.670  ?   226.640   16.565  231.934   16.443  182.476   6.7681  184.646   6.6394 -2.169785 9.480977     ? 
1 1 1   13   25   18 o   89.583   5.4768   54.733   6.5610  ?    49.347   8.9620   60.954   9.6313   84.823   7.8771   94.342   7.6112 -9.519196 10.95354     ? 
1 1 1   13   25   19 o   90.250   6.2171   58.385   7.2265  ?    43.081   10.707   71.190   9.7938   78.523   10.166  101.977   7.1602 -23.45412 12.43425     ? 
1 1 1   13   25   20 o  116.005   5.1067   92.630   7.9018  ?    81.751   11.185  103.468   11.165  109.024   7.6490  122.986   6.7680 -13.96210 10.21335     ? 
1 1 1   13   25   21 o   40.095   7.8147   11.122   4.4674  ?    6.9996   5.9120   16.609   6.8208   32.538   11.194   47.652   10.907 -15.11384 15.62941     ? 
1 1 1   13   25   22 o   48.322   8.4822   16.162   5.2562  ?    21.788   9.1399   13.381   6.4249   53.977   12.816   42.667   11.115 11.30956 16.96443     ? 
1 1 1   13   25   23 f  105.749   5.8312   77.725   8.2683  ?    78.705   11.597   76.713   11.791  106.483   8.1201  105.015   8.3712 1.467873 11.66243     ? 
1 1 1   13   25   24 o   53.927   9.1241   21.790   5.9344  ?    21.559   6.9016   22.443   11.624   54.485   9.8043   53.369   15.391 1.116219 18.24817     ? 
1 1 1   13   25   25 o  134.855   5.0083  125.642   9.0567  ?   122.476   12.815  128.800   12.801  133.105   7.1779  136.605   6.9864 -3.500763 10.01665     ? 
1 1 1   13   25   26 o   17.870   5.8361  -3.4260   3.1547  ?   -2.0274   5.1399  -4.2713   3.9959   20.197   9.0791   15.543   7.3355 4.653960 11.67219     ? 
1 1 1   13   25   27 o   50.978   7.2936   19.520   4.7985  ?    15.692   7.4221   22.270   6.2898   45.536   11.988   56.419   8.3115 -10.88326 14.58715     ? 
1 1 1   13   25   28 o   32.403   7.8473   7.2195   4.1215  ?    8.5906   6.0090   6.0014   5.6638   34.465   11.279   30.341   10.913 4.123934 15.69469     ? 
1 1 1   13   25   29 o   41.562   7.8884   12.989   4.5016  ?    15.081   6.6097   11.180   6.1479   44.602   11.094   38.522   11.217 6.079308 15.77675     ? 
1 1 1   13   25   30 o   61.228   8.3249   30.098   6.5398  ?    16.858   9.6549   41.322   8.8898   46.118   14.207   76.338   8.6822 -30.21945 16.64981     ? 
1 1 1   13   25   31 o   34.641   6.8617   7.4581   4.3301  ?   -3.1166   6.2517   17.209   6.0032   21.299   9.7457   47.983   9.6620 -26.68389 13.72344     ? 
1 1 1   13   25   32 o   26.095   7.5627   2.8595   4.2129  ?    2.4367   5.7408   3.3529   6.2016   25.263   10.434   26.927   10.950 -1.664427 15.12530     ? 
1 1 1   13   25   33 o   55.542   7.5666   23.702   5.5080  ?    21.056   7.8525   26.264   7.7279   51.515   11.639   59.569   9.6720 -8.054363 15.13318     ? 
1 1 1   13   25   34 o   36.118   7.9477   10.599   5.0050  ?    1.1608   8.2069   16.187   6.3154   27.035   11.845   45.201   10.600 -18.16610 15.89534     ? 
1 1 1   13   25   35 o   21.288   6.6369  -3.9423   4.4589  ?    3.7560   5.5141 -18.4866   7.5793   26.191   10.439   16.385   8.1992 9.806225 13.27374     ? 
1 1 1   13   25   36 o   22.734   7.1670  -0.2597   4.4307  ?   -0.1361   6.2301  -0.3863   6.3024   22.782   10.135   22.687   10.136 0.9458733E-01 14.33410     ? 
1 1 1   13   26    2 o  143.085   10.119  156.732   15.358  ?   124.643   32.208  166.175   17.472  130.275   18.432  155.895   8.3559 -25.62045 20.23785     ? 
1 1 1   13   26    3 o  106.699   7.5264   82.205   9.9897  ?    68.514   16.841   89.638   12.408   98.841   12.703  114.558   8.0755 -15.71706 15.05270     ? 
1 1 1   13   26    4 o   83.664   6.3832   48.223   7.1348  ?    45.150   10.325   51.032   9.8706   80.999   9.5036   86.329   8.5244 -5.329445 12.76649     ? 
1 1 1   13   26    5 o  157.168   6.1757  170.725   12.746  ?   162.528   19.897  176.430   16.598  153.554   9.6603  160.783   7.6966 -7.228989 12.35149     ? 
1 1 1   13   26    6 o   45.022   7.9522   14.232   4.8209  ?    10.683   6.3895   18.923   7.3455   38.778   11.476   51.266   11.011 -12.48790 15.90443     ? 
1 1 1   13   26    7 o   76.275   7.3369   40.619   7.4250  ?    34.177   10.548   46.945   10.454   70.023   11.231   82.526   9.4438 -12.50320 14.67371     ? 
1 1 1   13   26    8 o   69.170   6.8624   32.532   6.2653  ?    30.376   8.0641   35.814   9.9515   66.453   9.0472   71.887   10.321 -5.433640 13.72489     ? 
1 1 1   13   26    9 o   71.984   10.244   42.319   7.6999  ?    45.507   8.6103   29.592   17.204   81.599   7.8671   62.369   18.917 19.22908 20.48805     ? 
1 1 1   13   26   10 o  128.358   6.1222  115.869   10.009  ?   123.497   12.604  102.847   16.468  134.720   6.9749  121.996   10.064 12.72392 12.24450     ? 
1 1 1   13   26   11 o  164.932   5.8730  187.685   12.398  ?   191.468   15.482  180.925   20.697  167.788   6.8794  162.076   9.5206 5.712082 11.74598     ? 
1 1 1   13   26   12 o  212.040   6.1554  309.563   17.197  ?   314.402   22.436  302.670   26.777  214.531   7.7971  209.549   9.5268 4.982513 12.31077     ? 
1 1 1   13   26   13 o   98.703   6.7408   67.030   8.8817  ?    58.488   12.196   76.678   12.960   91.922   9.8917  105.484   9.1601 -13.56218 13.48161     ? 
1 1 1   13   26   14 o  139.600   5.9273  133.960   10.675  ?   133.873   13.391  134.114   17.680  140.012   7.1307  139.188   9.4703 0.8245850 11.85468     ? 
1 1 1   13   26   15 o  137.331   6.8009  131.018   12.526  ?   133.286   17.866  128.825   17.567  138.499   9.6173  136.162   9.6186 2.337692 13.60182     ? 
1 1 1   13   26   16 f   65.180   7.8977   30.166   6.6241  ?    22.291   8.9498   39.705   9.8506   54.910   12.440   75.451   9.7336 -20.54094 15.79538     ? 
1 1 1   13   26   17 o   41.258   8.9478   12.407   5.5116  ?    14.780   7.4972   9.6160   8.1303   44.740   12.170   37.777   13.120 6.963253 17.89567     ? 
1 1 1   13   26   18 o   50.863   7.0728   18.867   4.6449  ?    15.946   7.1079   21.044   6.1363   46.546   11.461   55.180   8.2908 -8.634045 14.14558     ? 
1 1 1   13   26   19 o  122.355   5.3327  103.251   8.7199  ?   105.520   11.920  100.639   12.790  123.957   7.1692  120.754   7.8965 3.202454 10.66549     ? 
1 1 1   13   26   20 o   54.387   8.5639   22.066   5.9789  ?    22.181   7.6686   21.887   9.5479   55.061   10.769   53.713   13.318 1.347710 17.12773     ? 
1 1 1   13   26   21 o   97.840   5.9053   66.806   7.6930  ?    56.939   10.713   77.311   11.054   90.139   8.8609  105.541   7.8087 -15.40257 11.81064     ? 
1 1 1   13   26   22 o   41.121   7.0833   12.462   3.8706  ?    12.619   5.5045   12.309   5.4437   41.375   10.024   40.867   10.010 0.5088806 14.16653     ? 
1 1 1   13   26   23 o   54.856   7.5569   22.827   5.2129  ?    18.359   8.4574   25.564   6.6198   49.137   12.730   60.574   8.1477 -11.43737 15.11386     ? 
1 1 1   13   26   24 o   77.751   7.2481   42.846   7.5409  ?    40.249   10.244   45.917   11.141   75.234   10.152   80.269   10.348 -5.034805 14.49621     ? 
1 1 1   13   26   25 o   27.379   7.9017   2.7388   4.5459  ?    2.2609   6.0064   3.3797   6.9552   26.071   10.709   28.686   11.622 -2.614977 15.80344     ? 
1 1 1   13   26   26 o   18.032   6.0755  -6.5999   4.0263  ?   -6.2544   5.3681  -7.0443   6.0875   17.485   8.3248   18.580   8.8513 -1.094799 12.15104     ? 
1 1 1   13   26   27 o   29.515   8.3170   4.1972   4.8397  ?    3.8752   6.1553   4.7185   7.8327   28.026   11.073   31.004   12.413 -2.978380 16.63404     ? 
1 1 1   13   26   28 o  113.312   7.0878   93.066   10.723  ?    86.314   15.469   99.311   14.877  108.867   10.594  117.756   9.4192 -8.888519 14.17564     ? 
1 1 1   13   26   29 o   62.197   8.0425   29.200   6.5293  ?    24.409   8.9472   34.659   9.5499   55.786   12.289   68.607   10.378 -12.82114 16.08494     ? 
1 1 1   13   26   30 o   86.563   6.6666   54.971   7.7243  ?    50.443   10.733   59.836   11.125   82.666   9.6803   90.461   9.1687 -7.795250 13.33313     ? 
1 1 1   13   26   31 o   30.640   8.4657   5.8061   5.0154  ?    6.7851   6.3831   4.2265   8.1080   31.292   11.536   29.988   12.394 1.304211 16.93143     ? 
1 1 1   13   26   32 o   40.493   8.6480   12.760   5.3527  ?    7.2938   7.1268   19.834   8.1075   32.028   12.111   48.958   12.348 -16.92922 17.29592     ? 
1 1 1   13   26   33 o   36.855   8.4417   9.6906   5.1353  ?    3.8287   6.7625   17.676   7.8927   27.725   11.373   45.985   12.478 -18.25969 16.88345     ? 
1 1 1   13   26   34 o   88.097   6.5597   58.453   7.7059  ?    62.110   11.655   55.612   10.271   90.125   9.6417   86.070   8.8969 4.055527 13.11934     ? 
1 1 1   13   26   35 o   55.402   8.3071   25.949   5.9470  ?    24.107   7.9140   28.340   9.0136   53.464   11.385   57.340   12.100 -3.875900 16.61413     ? 
1 1 1   13   27    0 o   35.407   18.328   12.953   11.224  ?    12.953   11.224   0.0000   0.0000   35.407   18.328   35.407   18.328 0.000000 0.000000     ? 
1 1 1   13   27    1 o  174.827   7.1914  211.217   16.845  ?   224.968   24.100  198.084   23.554  180.498   9.9547  169.157   10.381 11.34100 14.38272     ? 
1 1 1   13   27    2 o   97.055   8.3194   59.752   8.6756  ?    76.558   20.343   56.016   9.5915  103.562   14.645   90.548   7.8973 13.01389 16.63887     ? 
1 1 1   13   27    3 o   86.293   8.2516   57.674   7.4647  ?    43.465   14.981   62.367   8.6096   76.799   15.081   95.787   6.7012 -18.98807 16.50312     ? 
1 1 1   13   27    4 o  123.529   5.7627  104.282   9.5419  ?   108.199   13.801  100.696   13.207  125.738   8.1834  121.321   8.1159 4.417503 11.52540     ? 
1 1 1   13   27    5 o   58.126   8.0515   24.266   6.0262  ?    24.615   9.0008   23.983   8.1130   58.352   11.903   57.899   10.845 0.4528465 16.10308     ? 
1 1 1   13   27    6 o  229.618   6.2512  363.056   18.821  ?   359.535   29.832  365.384   24.259  228.083   9.7514  231.153   7.8244 -3.070755 12.50241     ? 
1 1 1   13   27    7 o  155.243   8.6284  172.342   16.409  ?   162.615   29.452  176.721   19.760  150.420   14.598  160.065   9.2038 -9.645096 17.25682     ? 
1 1 1   13   27    8 f   55.705   10.951   21.893   7.6930  ?    26.314   15.246   20.384   8.9106   58.763   17.805   52.648   12.753 6.114128 21.90109     ? 
1 1 1   13   27    9 o   96.600   9.7587   68.473   11.244  ?    69.914   13.577   65.326   20.063  100.222   10.100   92.978   16.701 7.243324 19.51746     ? 
1 1 1   13   27   10 o   40.371   9.0738   11.611   5.5387  ?    10.526   8.1306   12.551   7.5657   39.095   13.132   41.646   12.526 -2.551399 18.14757     ? 
1 1 1   13   27   11 o   39.901   8.9029   10.535   5.5870  ?    16.725   8.3279   5.4694   7.5340   47.522   12.785   32.280   12.393 15.24117 17.80572     ? 
1 1 1   13   27   12 f  125.995   6.5229  111.155   10.902  ?   116.863   14.640  104.047   16.337  130.038   8.3933  121.953   9.9872 8.085510 13.04574     ? 
1 1 1   13   27   13 o  197.158   6.3175  272.458   16.419  ?   286.544   21.697  253.583   25.116  203.889   7.9339  190.428   9.8334 13.46094 12.63494     ? 
1 1 1   13   27   14 o   42.241   8.8444   13.075   5.3660  ?    12.882   7.7300   13.255   7.4549   41.990   12.668   42.493   12.346 -0.5024910 17.68885     ? 
1 1 1   13   27   15 o  173.574   7.0357  210.348   16.342  ?   224.443   24.135  198.412   22.208  178.837   10.061  168.311   9.8373 10.52563 14.07141     ? 
1 1 1   13   27   16 o   44.956   8.3436   14.730   5.2913  ?    20.862   7.7081   9.2663   7.2766   53.292   11.142   36.621   12.422 16.67183 16.68722     ? 
1 1 1   13   27   17 o  108.172   6.6568   80.671   9.5652  ?    96.015   14.756   69.550   12.562  116.874   9.4127   99.470   9.4156 17.40391 13.31360     ? 
1 1 1   13   27   18 o  134.187   6.1867  126.163   10.961  ?   125.937   17.030  126.323   14.322  133.568   9.5059  134.807   7.9207 -1.238083 12.37337     ? 
1 1 1   13   27   19 o   31.069   6.0915   6.1720   3.3809  ?   -2.3350   5.0880   12.898   4.5240   19.795   8.9531   42.342   8.2624 -22.54681 12.18298     ? 
1 1 1   13   27   20 o   95.519   6.3416   64.407   7.6874  ?    65.178   9.5047   62.949   13.072   97.077   7.2996   93.962   10.372 3.115227 12.68319     ? 
1 1 1   13   27   21 o   36.124   7.3466   9.4882   3.7423  ?    10.384   5.5440   8.7386   5.0723   37.571   10.561   34.677   10.215 2.893665 14.69314     ? 
1 1 1   13   27   22 o   77.868   6.2186   43.244   6.3679  ?    38.777   9.6720   46.662   8.4602   73.845   9.7650   81.890   7.7024 -8.045280 12.43711     ? 
1 1 1   13   27   23 o   49.188   9.3153   17.954   5.7537  ?    20.879   11.153   16.894   6.7165   50.938   15.182   47.438   10.798 3.499458 18.63062     ? 
1 1 1   13   27   24 o   39.900   9.5293   11.426   5.9537  ?    9.3158   7.6121   14.751   9.5549   36.204   12.688   43.597   14.221 -7.392437 19.05863     ? 
1 1 1   13   27   25 o   87.724   20.728   98.407   30.028  ?   109.041   38.657   82.230   47.681   98.849   27.924   76.599   30.640 22.24957 41.45584     ? 
1 1 1   13   27   26 o   34.857   8.2129   8.6395   4.7259  ?    12.188   6.4998   4.6599   6.8835   39.961   11.504   29.753   11.724 10.20881 16.42589     ? 
1 1 1   13   27   27 o  101.867   5.7662   74.714   7.7791  ?    79.700   10.470   68.572   11.622  106.275   7.3453   97.459   8.8907 8.815994 11.53244     ? 
1 1 1   13   27   28 o   68.220   6.6134   33.798   6.0153  ?    29.403   8.0875   39.240   8.9992   63.187   9.5426   73.253   9.1591 -10.06669 13.22688     ? 
1 1 1   13   27   29 o   54.694   7.4853   23.109   5.3390  ?    18.367   7.6096   27.706   7.4927   47.865   11.903   61.523   9.0798 -13.65820 14.97054     ? 
1 1 1   13   27   30 o   40.924   8.9409   13.978   5.3933  ?    13.738   8.0475   14.173   7.2667   40.456   13.040   41.393   12.236 -0.9365463 17.88174     ? 
1 1 1   13   27   31 o   63.418   7.2304   31.346   5.8512  ?    37.618   8.1508   24.677   8.4046   71.604   8.4867   55.231   11.709 16.37340 14.46081     ? 
1 1 1   13   27   32 o  105.793   6.1122   83.063   8.5434  ?    81.746   11.154   84.931   13.289  105.683   7.8684  105.904   9.3555 -0.2207565 12.22449     ? 
1 1 1   13   27   33 o   62.068   7.5324   30.787   6.0999  ?    26.978   8.0618   35.888   9.3294   57.157   10.914   66.979   10.385 -9.822620 15.06487     ? 
1 1 1   13   28    0 o  117.729   11.308   97.915   17.477  ?    0.0000   0.0000   97.915   17.477  117.729   11.308  117.729   11.308 -0.000000 0.000000     ? 
1 1 1   13   28    1 o  151.628   7.4647  161.756   15.093  ?   183.037   21.529  141.187   21.166  161.856   9.9168  141.400   11.160 20.45650 14.92933     ? 
1 1 1   13   28    2 f  100.032   7.0889   72.369   8.2046  ?    64.929   15.889   75.074   9.5807   95.297   12.431  104.767   6.8178 -9.470261 14.17787     ? 
1 1 1   13   28    3 o  127.634   6.3069  110.573   9.7146  ?   118.670   18.528  107.503   11.409  129.897   10.634  125.372   6.7843 4.524590 12.61387     ? 
1 1 1   13   28    4 o   74.887   6.8168   38.906   6.7699  ?    47.480   9.9611   31.547   9.2288   82.705   8.9795   67.069   10.259 15.63612 13.63369     ? 
1 1 1   13   28    5 o  201.494   5.6316  279.592   15.212  ?   292.048   21.872  267.921   21.171  205.867   7.9210  197.122   8.0073 8.744553 11.26316     ? 
1 1 1   13   28    6 o   84.200   6.9819   48.476   7.7679  ?    56.192   12.351   43.426   9.9915   89.468   10.292   78.932   9.4374 10.53607 13.96386     ? 
1 1 1   13   28    7 o  180.721   6.2549  224.985   15.094  ?   209.896   20.214  244.002   22.693  174.048   8.6590  187.394   9.0285 -13.34665 12.50973     ? 
1 1 1   13   28    8 o   46.699   10.079   17.057   6.6095  ?    19.176   7.4723   9.4372   14.169   51.175   11.197   42.223   16.763 8.951862 20.15893     ? 
1 1 1   13   28    9 o   95.544   7.3620   63.970   9.4144  ?    69.944   13.753   58.702   12.914   99.784   10.276   91.304   10.545 8.479401 14.72402     ? 
1 1 1   13   28   10 o  236.165   6.8530  390.200   21.703  ?   400.790   31.030  380.057   30.367  239.327   9.6664  233.004   9.7166 6.322861 13.70590     ? 
1 1 1   13   28   11 o  118.631   6.6385   99.261   10.439  ?   105.362   14.040   91.720   15.609  123.184   8.4977  114.077   10.201 9.106689 13.27693     ? 
1 1 1   13   28   12 o  106.261   6.8280   80.160   9.6088  ?    85.734   12.936   73.298   14.352  110.889   8.6972  101.634   10.528 9.255089 13.65596     ? 
1 1 1   13   28   13 o  127.688   6.2607  116.529   10.241  ?   123.617   12.983  104.852   16.664  133.828   7.2327  121.548   10.221 12.28064 12.52131     ? 
1 1 1   13   28   14 o   83.832   8.7719   52.340   8.7851  ?    53.276   10.624   50.316   15.622   87.047   9.0995   80.617   14.999 6.430382 17.54376     ? 
1 1 1   13   28   15 o  102.229   9.4248   84.363   10.629  ?    93.414   12.685   63.023   19.478  115.735   8.1713   88.722   16.986 27.01238 18.84952     ? 
1 1 1   13   28   16 o   50.851   9.5040   19.779   6.7130  ?    25.183   9.6431   14.698   9.3509   57.590   12.814   44.112   14.039 13.47736 19.00803     ? 
1 1 1   13   28   17 o   45.101   9.4308   15.438   6.1669  ?    17.848   8.5935   12.880   8.8549   48.417   12.971   41.785   13.693 6.632404 18.86156     ? 
1 1 1   13   28   18 o   22.633   4.9091   3.5655   0.9208  ?    3.6876   0.9377   0.2739   4.8687   23.387   2.9892   21.879   9.3520 1.508156 9.818117     ? 
1 1 1   13   28   19 o   28.033   6.7475   4.4507   3.1959  ?    8.4900   4.9249   1.5123   4.2004   34.095   10.072   21.971   8.9822 12.12366 13.49510     ? 
1 1 1   13   28   20 o   27.078   5.9932   5.3061   2.4044  ?    3.6332   4.2597   6.0884   2.9128   25.138   9.3926   29.019   7.4465 -3.880863 11.98630     ? 
1 1 1   13   28   21 f   32.635   7.9778   7.4540   4.2930  ?    5.3952   6.7975   8.8199   5.5369   30.636   11.769   34.634   10.773 -3.998117 15.95555     ? 
1 1 1   13   28   22 o  109.057   5.8259   84.780   8.3683  ?    77.448   12.734   90.352   11.102  104.275   9.1049  113.839   7.2708 -9.564087 11.65174     ? 
1 1 1   13   28   23 o   41.955   7.5177   14.467   4.6149  ?    5.7316   7.9640   18.883   5.6625   32.156   12.630   51.755   8.1571 -19.59903 15.03535     ? 
1 1 1   13   28   24 o   66.041   6.4457   31.385   5.7090  ?    31.399   8.1365   31.373   8.0123   66.019   9.1885   66.064   9.0421 -0.4492950E-01 12.89137     ? 
1 1 1   13   28   25 o   64.289   7.4933   29.908   6.2886  ?    26.510   7.8785   35.874   10.439   59.923   9.8022   68.654   11.336 -8.730999 14.98659     ? 
1 1 1   13   28   26 o   34.158   7.4238   8.5523   4.0573  ?    3.7391   5.7532   13.315   5.7228   26.820   10.671   41.496   10.324 -14.67670 14.84764     ? 
1 1 1   13   28   27 o   25.678   7.1729   3.1806   3.7470  ?    0.9265   5.2590   5.5047   5.3401   22.742   9.7201   28.614   10.551 -5.871771 14.34574     ? 
1 1 1   13   28   28 o   71.534   6.6033   38.621   6.2019  ?    46.368   8.7168   30.680   8.8259   79.758   8.1482   63.310   10.393 16.44733 13.20669     ? 
1 1 1   13   28   29 o   66.485   7.1130   34.159   6.0853  ?    29.064   8.8216   38.784   8.4054   60.390   11.306   72.580   8.6341 -12.18985 14.22599     ? 
1 1 1   13   28   30 o   62.428   8.1378   33.798   6.4156  ?    18.776   9.4339   46.722   8.7506   45.371   14.054   79.485   8.2078 -34.11449 16.27552     ? 
1 1 1   13   28   31 o   37.128   8.8041   11.758   5.0447  ?    10.016   6.3765   14.672   8.2478   34.329   11.629   39.928   13.222 -5.598770 17.60819     ? 
1 1 1   13   29    0 o   17.998   12.396  -6.5287   9.8949  ?   -6.5287   9.8949   0.0000   0.0000   17.998   12.396   17.998   12.396 0.000000 0.000000     ? 
1 1 1   13   29    1 o   41.250   11.178   7.5025   8.7831  ?    19.100   14.434   0.6832   11.068   50.302   17.481   32.199   13.935 18.10298 22.35524     ? 
1 1 1   13   29    2 o   68.632   7.4245   27.575   5.6638  ?    45.066   13.231   23.650   6.2671   78.840   12.511   58.424   7.9974 20.41551 14.84908     ? 
1 1 1   13   29    3 o  145.353   8.9403  150.732   13.380  ?   157.736   31.285  149.164   14.802  143.733   16.228  146.974   7.5084 -3.241608 17.88070     ? 
1 1 1   13   29    4 o  257.145   8.2083  454.118   21.492  ?   509.551   52.012  442.704   23.601  260.614   14.879  253.677   6.9364 6.937286 16.41659     ? 
1 1 1   13   29    5 o   83.200   7.3718   49.619   7.9203  ?    47.358   12.874   50.997   10.047   80.977   11.853   85.423   8.7684 -4.445244 14.74367     ? 
1 1 1   13   29    6 o   68.443   11.969   35.241   8.4548  ?    39.491   22.608   34.550   9.1163   66.940   21.877   69.947   9.7168 -3.007118 23.93786     ? 
1 1 1   13   29    7 o   88.156   11.838   60.128   10.010  ?    62.536   25.041   59.670   10.921   84.029   21.970   92.283   8.8229 -8.253853 23.67519     ? 
1 1 1   13   29    8 o  135.335   8.5724  128.132   15.561  ?   128.132   15.561   0.0000   0.0000  135.335   8.5724  ?   ?       ?      ?     ? 
1 1 1   13   29    9 o  180.150   7.4987  227.770   15.366  ?   223.816   17.562  240.681   31.733  179.868   7.2793  180.431   13.112 -0.5634155 14.99734     ? 
1 1 1   13   29   10 o  122.175   7.8308  106.572   11.753  ?   105.270   14.056  109.599   21.427  122.635   8.5450  121.715   13.125 0.9199600 15.66156     ? 
1 1 1   13   29   11 o  128.060   7.6649  114.717   12.056  ?   110.404   14.324  125.197   22.327  125.642   8.4998  130.478   12.758 -4.836494 15.32977     ? 
1 1 1   13   29   12 o   35.140   9.1977   7.8113   5.7791  ?    9.3426   7.4981   5.5705   9.0702   36.620   12.606   33.659   13.397 2.961132 18.39530     ? 
1 1 1   13   29   13 f   62.566   9.4410   29.660   7.4189  ?    30.176   9.0874   28.630   12.847   65.071   10.412   60.061   15.752 5.009838 18.88198     ? 
1 1 1   13   29   14 f   30.224   7.7083   3.4970   4.4796  ?   -2.2561   5.9397   11.086   6.8218   21.676   9.7504   38.772   11.942 -17.09597 15.41664     ? 
1 1 1   13   29   15 o   42.419   8.9839   13.743   5.5262  ?    14.949   7.2946   12.119   8.4660   44.396   11.975   40.443   13.396 3.952793 17.96786     ? 
1 1 1   13   29   16 o   49.688   8.7725   18.660   5.8923  ?    24.216   8.7977   14.140   7.9348   56.443   11.991   42.933   12.808 13.51082 17.54505     ? 
1 1 1   13   29   17 o   73.364   9.2354   43.114   8.1833  ?    34.630   13.830   47.685   10.151   64.932   15.986   81.796   9.2524 -16.86376 18.47089     ? 
1 1 1   13   29   18 o   90.314   12.430   77.880   11.415  ?    50.993   25.620   84.539   12.750   71.385   23.287  109.243   8.7014 -37.85775 24.85959     ? 
1 1 1   13   29   19 o   38.091   6.1427   12.145   4.3176  ?    21.010   5.1603  -8.5460   7.8836   54.969   6.9989   21.213   10.097 33.75620 12.28531     ? 
1 1 1   13   29   20 o   71.479   6.4948   35.975   6.1772  ?    32.181   8.1359   41.139   9.4916   67.169   9.0304   75.788   9.3371 -8.618935 12.98965     ? 
1 1 1   13   29   21 o   43.602   7.5621   14.496   4.3871  ?    13.666   6.0565   15.412   6.3635   42.285   10.677   44.920   10.712 -2.634983 15.12426     ? 
1 1 1   13   29   22 o   69.348   5.9285   34.791   5.4537  ?    29.250   7.7119   40.335   7.7136   63.390   9.0702   75.306   7.6366 -11.91618 11.85693     ? 
1 1 1   13   29   23 o   84.450   6.3872   51.973   7.0702  ?    52.146   11.213   51.859   9.1093   83.822   9.9732   85.077   7.9826 -1.255020 12.77449     ? 
1 1 1   13   29   24 o   30.200   7.5934   6.3092   3.9637  ?    4.0544   5.6664   8.4696   5.5466   27.043   10.644   33.357   10.833 -6.313694 15.18684     ? 
1 1 1   13   29   25 o   33.225   8.1270   4.9640   4.7660  ?   -0.9562   5.8382   16.791   8.2517   21.850   9.7594   44.600   12.998 -22.74986 16.25391     ? 
1 1 1   13   29   26 f   93.155   5.6366   63.173   7.0172  ?    57.536   9.9369   68.782   9.9107   88.644   8.3575   97.665   7.5655 -9.021004 11.27320     ? 
1 1 1   13   29   27 o   23.541   7.0320   1.3994   3.8568  ?   -0.3596   5.3221   3.3449   5.5971   21.356   9.4406   25.726   10.424 -4.370251 14.06394     ? 
1 1 1   13   29   28 o   26.057   7.3265   3.6825   3.9632  ?    0.9619   5.5936   6.4249   5.6160   22.777   9.8818   29.337   10.820 -6.560215 14.65309     ? 
1 1 1   13   30    0 o   39.041   22.719   16.376   19.613  ?    16.376   19.613   0.0000   0.0000   39.041   22.719   39.041   22.719 0.000000 0.000000     ? 
1 1 1   13   30    1 o   59.039   14.604   29.314   14.308  ?    26.127   20.143   32.559   20.327   56.494   20.542   61.583   20.763 -5.088387 29.20780     ? 
1 1 1   13   30    2 o   52.209   10.139   22.473   5.4339  ?    12.124   18.709   23.427   5.6787   46.200   18.930   58.218   7.2722 -12.01818 20.27877     ? 
1 1 1   13   30    3 o   65.729   9.3259   33.855   7.0204  ?    29.147   13.823   35.492   8.1496   60.191   16.589   71.267   8.5256 -11.07647 18.65170     ? 
1 1 1   13   30    4 o   15.480   5.9473  -2.8621   1.2107  ?  -11.0228   10.019  -2.7412   1.2197   23.868   11.367   7.0919   3.5046 16.77660 11.89467     ? 
1 1 1   13   30    5 o   72.094   11.139   47.383   10.067  ?    24.226   18.983   56.444   11.875   54.945   19.948   89.242   9.9202 -34.29702 22.27853     ? 
1 1 1   13   30    6 o   42.661   9.5516   5.9465   6.7441  ?    29.024   12.625  -3.2677   7.9777   60.592   15.479   24.730   11.196 35.86147 19.10319     ? 
1 1 1   13   30    7 f  126.978   8.9576  115.998   14.179  ?   125.171   25.457  111.873   17.072  128.569   14.762  125.386   10.151 3.183540 17.91519     ? 
1 1 1   13   30    8 o   79.939   11.646   49.861   11.206  ?    48.794   13.271   52.510   20.915   81.717   12.108   78.160   19.899 3.557175 23.29262     ? 
1 1 1   13   30    9 o  129.159   6.4481  117.662   11.055  ?   116.391   14.606  119.366   16.917  128.805   8.4542  129.512   9.7384 -0.7070618 12.89614     ? 
1 1 1   13   30   10 o   65.149   8.4567   32.294   7.0959  ?    37.891   9.6999   25.851   10.408   72.759   9.9393   57.540   13.685 15.21931 16.91347     ? 
1 1 1   13   30   11 o   61.143   8.6679   28.462   6.9479  ?    32.353   9.5968   24.177   10.072   66.783   10.714   55.503   13.629 11.27966 17.33584     ? 
1 1 1   13   30   12 o  118.362   6.8949  105.574   10.204  ?   120.532   13.010   81.667   16.447  131.471   7.3777  105.252   11.650 26.21892 13.78976     ? 
1 1 1   13   30   13 o  145.720   6.5387  150.693   12.702  ?   145.146   16.930  157.836   19.211  143.055   8.8230  148.385   9.6526 -5.329987 13.07739     ? 
1 1 1   13   30   14 o   54.217   9.2243   23.498   7.5090  ?    9.1632   10.982   36.086   10.291   38.140   14.874   70.295   10.914 -32.15555 18.44866     ? 
1 1 1   13   30   15 o   66.755   17.151   47.862   20.997  ?    56.658   26.147   31.888   35.236   75.121   23.419   58.388   25.063 16.73248 34.30172     ? 
1 1 1   13   30   16 o   90.710   7.6763   61.150   9.1500  ?    69.733   12.487   51.197   13.447   98.623   9.4395   82.797   12.108 15.82558 15.35268     ? 
1 1 1   13   30   17 o   50.074   10.073   21.853   7.4676  ?    12.108   13.075   26.571   9.0974   41.443   16.211   58.705   11.960 -17.26164 20.14528     ? 
1 1 1   13   30   18 o   58.607   8.8385   27.142   6.7139  ?    28.320   9.9806   26.168   9.0738   59.524   12.875   57.689   12.112 1.835358 17.67705     ? 
1 1 1   13   30   19 o   66.023   8.4901   32.271   5.8640  ?    31.042   6.5378   37.329   13.263   66.139   7.3697   65.908   15.297 0.2303925 16.98015     ? 
1 1 1   13   30   20 o   83.981   6.5527   51.580   7.1979  ?    51.337   9.2349   51.958   11.489   84.535   8.1447   83.428   10.267 1.107307 13.10531     ? 
1 1 1   13   30   21 o   82.608   5.6316   49.012   6.2131  ?    54.918   8.9212   43.450   8.6581   87.695   7.5844   77.520   8.3269 10.17494 11.26325     ? 
1 1 1   13   30   22 o   36.909   8.7156   10.798   5.0577  ?    13.003   7.6226   9.0634   6.7601   39.629   12.682   34.188   11.958 5.440742 17.43120     ? 
1 1 1   13   30   23 o   34.165   7.6303   9.1935   3.9135  ?    9.5057   5.5703   8.8893   5.4993   34.667   10.810   33.662   10.772 1.005211 15.26057     ? 
1 1 1   13   30   24 o   37.111   8.2669   11.783   4.9011  ?    5.4848   8.7443   14.668   5.9181   31.173   12.876   43.049   10.372 -11.87664 16.53374     ? 
1 1 1   13   30   25 o   42.881   8.6193   14.814   5.0099  ?    12.286   6.1830   19.646   8.5486   38.473   11.262   47.289   13.051 -8.816181 17.23851     ? 
1 1 1   13   30   26 o   45.111   7.7604   17.104   4.7838  ?    11.886   6.6305   22.768   6.9088   37.030   11.826   53.191   10.052 -16.16107 15.52081     ? 
1 1 1   13   31    0 o   20.824   14.065  -3.7377   11.468  ?   -3.7377   11.468   0.0000   0.0000   20.824   14.065   20.824   14.065 0.000000 0.000000     ? 
1 1 1   13   31    1 o   43.279   8.9706   14.977   4.5941  ?    6.9965   14.207   15.909   4.8550   38.847   16.258   47.711   7.5866 -8.864098 17.94130     ? 
1 1 1   13   31    2 o  120.218   9.2444  113.506   11.493  ?    99.793   25.178  117.115   12.918  110.888   16.928  129.548   7.4341 -18.66073 18.48877     ? 
1 1 1   13   31    3 o   86.427   10.384   60.233   8.7368  ?    55.015   20.293   61.420   9.6799   79.177   19.286   93.677   7.7039 -14.50067 20.76815     ? 
1 1 1   13   31    4 o   43.018   9.5678   15.225   5.5690  ?    4.8249   15.390   16.792   5.9739   38.342   16.513   47.694   9.6692 -9.351833 19.13562     ? 
1 1 1   13   31    5 o   60.085   10.572   26.259   6.8548  ?    32.886   17.096   24.990   7.4826   61.043   18.922   59.127   9.4350 1.916267 21.14344     ? 
1 1 1   13   31    6 o   43.402   9.7503   15.402   6.6599  ?    6.7433   12.486   18.844   7.8734   37.257   15.387   49.547   11.979 -12.28977 19.50055     ? 
1 1 1   13   31    7 o   49.792   9.4142   19.604   6.5903  ?    14.105   9.4250   24.866   9.2186   42.764   14.133   56.819   12.441 -14.05561 18.82836     ? 
1 1 1   13   31    8 o   42.803   11.210   13.294   8.1867  ?    13.147   9.9084   13.611   14.533   41.711   14.484   43.894   17.113 -2.182945 22.41934     ? 
1 1 1   13   31    9 o   50.399   9.4201   20.691   6.7506  ?    13.197   10.277   26.379   8.9529   41.855   14.738   58.943   11.737 -17.08848 18.84021     ? 
1 1 1   13   31   10 o   54.258   7.8595   22.540   6.3511  ?    4.2262   8.8461   42.023   9.1240   31.620   12.993   76.896   8.8463 -45.27558 15.71890     ? 
1 1 1   13   31   11 o   77.513   9.4567   45.512   9.5463  ?    52.974   14.891   40.305   12.438   83.194   13.345   71.832   13.403 11.36198 18.91344     ? 
1 1 1   13   31   12 o   42.395   8.5633   12.370   6.4222  ?   -1.5945   9.2184   25.539   8.9522   27.297   12.223   57.493   11.997 -30.19626 17.12655     ? 
1 1 1   13   31   13 o   94.497   7.7316   67.293   9.6639  ?    75.949   13.358   57.786   13.998  101.907   9.7726   87.088   11.984 14.81873 15.46327     ? 
1 1 1   13   31   14 o  101.982   7.1140   77.804   9.5565  ?    82.627   12.704   71.517   14.504  106.734   8.8736   97.230   11.122 9.504044 14.22793     ? 
1 1 1   13   31   15 o   95.416   6.9873   67.537   8.6494  ?    67.833   10.992   67.054   14.016   96.907   8.4568   93.925   11.125 2.981743 13.97456     ? 
1 1 1   13   31   16 o   35.795   9.1771   9.4638   5.6309  ?    8.4250   7.4307   10.865   8.6295   34.083   12.464   37.507   13.473 -3.424126 18.35413     ? 
1 1 1   13   31   17 o   50.357   10.229   22.893   7.6411  ?    15.002   12.523   27.573   9.6447   42.387   16.048   58.328   12.689 -15.94112 20.45805     ? 
1 1 1   13   31   18 o   73.589   7.9437   41.948   7.5600  ?    50.719   11.068   34.277   10.351   82.041   10.058   65.138   12.298 16.90362 15.88734     ? 
1 1 1   13   31   19 o   54.739   9.6156   22.951   6.2085  ?    20.117   7.0848   32.328   12.887   50.364   10.811   59.114   15.905 -8.750477 19.23113     ? 
1 1 1   13   31   20 o   97.767   5.8019   68.181   7.2286  ?    64.804   8.8565   74.921   12.511   95.359   6.9243  100.174   9.3115 -4.815590 11.60389     ? 
1 1 1   13   31   21 o   52.715   7.5055   22.227   5.1824  ?    16.119   7.4331   28.004   7.2292   43.936   12.186   61.494   8.7646 -17.55822 15.01094     ? 
1 1 1   13   31   22 o   80.380   5.7778   47.879   6.2278  ?    46.621   8.7823   49.152   8.8326   79.230   8.2641   81.530   8.0770 -2.299644 11.55561     ? 
1 1 1   13   31   23 o   24.463   7.1100   2.9939   3.7649  ?    3.9335   5.3022   2.0385   5.3468   25.550   10.218   23.376   9.8888 2.174307 14.21991     ? 
1 1 1   13   32    0 o   21.196   13.853   0.2229   9.6954  ?    0.2229   9.6954   0.0000   0.0000   21.196   13.853   21.196   13.853 0.000000 0.000000     ? 
1 1 1   13   32    1 o   32.724   7.2289   8.9743   3.8947  ?   -7.7325   10.432   11.680   4.1982   25.476   11.970   39.972   8.1078 -14.49509 14.45777     ? 
1 1 1   13   32    2 o   46.834   7.7132   21.745   4.7212  ?    2.9102   11.132   25.876   5.2133   32.638   14.050   61.030   6.3686 -28.39125 15.42635     ? 
1 1 1   13   32    3 o   32.152   8.0628   7.6273   4.2608  ?   -1.5681   10.493   9.4429   4.6626   28.857   12.972   35.447   9.5790 -6.590084 16.12557     ? 
1 1 1   13   32    4 o   36.761   7.9965   11.917   4.5788  ?   -6.9329   13.026   14.575   4.8909   29.004   13.546   44.517   8.5011 -15.51349 15.99293     ? 
1 1 1   13   32    5 o   40.553   9.0375   6.9216   5.2030  ?    26.766   11.327   1.6146   5.8575   56.415   14.789   24.690   10.392 31.72451 18.07505     ? 
1 1 1   13   32    6 o   33.306   9.2815   4.4134   5.6362  ?    13.735   10.859   0.9765   6.5939   41.450   15.082   25.162   10.823 16.28784 18.56298     ? 
1 1 1   13   32    7 o   92.513   7.7195   62.514   9.3943  ?    54.475   11.941   75.568   15.217   85.410   10.424   99.617   11.389 -14.20628 15.43895     ? 
1 1 1   13   32    8 o   20.337   6.6655  -3.4844   4.1066  ?   -3.4481   6.9857  -3.5035   5.0765   22.211   10.214   18.462   8.5667 3.749250 13.33105     ? 
1 1 1   13   32    9 o   84.391   7.7708   54.734   8.5134  ?    49.676   13.342   58.208   11.057   79.633   12.492   89.149   9.2467 -9.515366 15.54158     ? 
1 1 1   13   32   10 o  104.608   6.5250   79.155   8.8953  ?    76.170   11.250   84.133   14.529  102.974   8.1453  106.242   10.196 -3.268097 13.05004     ? 
1 1 1   13   32   11 o   91.462   7.3640   64.745   8.5251  ?    71.634   10.900   53.893   13.681   99.820   8.1412   83.104   12.273 16.71668 14.72809     ? 
1 1 1   13   32   12 o   82.451   7.9788   52.411   8.7297  ?    59.047   12.205   45.458   12.491   88.729   10.255   76.173   12.226 12.55589 15.95753     ? 
1 1 1   13   32   13 o   26.451   7.0430   0.1896   4.4955  ?  -11.9031   6.6996   10.094   6.0632   17.126   8.4146   35.776   11.296 -18.65007 14.08595     ? 
1 1 1   13   32   14 o   30.272   8.3148   4.4380   5.2969  ?   -1.7839   7.4092   10.942   7.5755   23.762   10.770   36.782   12.671 -13.02030 16.62967     ? 
1 1 1   13   32   15 o   44.414   8.7828   16.970   6.2515  ?    25.737   8.3987   6.0789   9.3614   56.607   11.455   32.221   13.317 24.38572 17.56559     ? 
1 1 1   13   32   16 o   63.057   8.9358   34.512   7.2304  ?    42.448   9.4858   23.509   11.170   75.343   9.3866   50.772   15.208 24.57087 17.87156     ? 
1 1 1   13   32   17 o   94.740   7.8583   71.413   9.6745  ?    84.923   13.302   56.244   14.096  106.455   9.3162   83.024   12.658 23.43090 15.71654     ? 
1 1 1   13   32   18 o   40.888   9.5064   14.665   6.0276  ?    16.473   8.9000   13.133   8.1925   42.878   13.702   38.897   13.181 3.980484 19.01280     ? 
1 1 1   13   32   19 o   43.816   9.0617   18.079   5.2589  ?    18.942   5.7617   13.773   12.872   49.298   9.0470   38.335   15.704 10.96275 18.12342     ? 
1 1 1   13   33    0 o   74.672   16.040   46.456   14.102  ?    46.456   14.102   0.0000   0.0000   74.672   16.040   74.672   16.040 0.000000 0.000000     ? 
1 1 1   13   33    1 o   49.092   9.2859   17.937   5.3319  ?    24.484   11.850   16.275   5.9705   52.200   15.670   45.985   9.9674 6.214409 18.57170     ? 
1 1 1   13   33    2 o  112.559   10.081  109.633   10.387  ?    92.577   24.155  113.502   11.505   98.378   18.993  126.741   6.7679 -28.36323 20.16294     ? 
1 1 1   13   33    3 o   42.708   9.4107   14.949   5.3710  ?    14.527   12.002   15.055   6.0060   41.503   15.711   43.912   10.364 -2.409435 18.82134     ? 
1 1 1   13   33    4 o   41.853   9.5267   14.576   5.2076  ?    11.470   14.316   15.050   5.5906   39.478   16.404   44.228   9.6917 -4.749531 19.05335     ? 
1 1 1   13   33    5 o  109.006   7.6894   94.089   10.434  ?    81.130   17.421  101.339   13.030   99.970   12.992  118.043   8.2294 -18.07222 15.37889     ? 
1 1 1   13   33    6 o  109.410   6.9537   86.176   9.1700  ?    99.899   17.660   81.111   10.730  112.623   11.691  106.197   7.5328 6.425713 13.90739     ? 
1 1 1   13   33    7 o  114.345   7.4001   99.324   11.078  ?    96.180   14.162  104.282   17.784  113.535   9.2996  115.156   11.513 -1.621223 14.80010     ? 
1 1 1   13   33    8 o   66.796   9.5174   35.687   7.7857  ?    44.173   13.895   31.803   9.3998   70.583   15.132   63.009   11.548 7.574013 19.03481     ? 
1 1 1   13   33    9 o   41.106   9.6052   14.409   6.1414  ?    15.427   9.0661   13.545   8.3486   42.198   13.857   40.014   13.305 2.183426 19.21033     ? 
1 1 1   13   33   10 o   33.080   8.7856   7.8783   5.5609  ?    2.9957   8.7496   11.187   7.2027   29.096   12.489   37.064   12.360 -7.968197 17.57124     ? 
1 1 1   13   33   11 o   53.834   8.9866   23.872   6.3359  ?    21.273   8.3329   27.435   9.7550   50.578   12.383   57.089   13.027 -6.510216 17.97312     ? 
1 1 1   13   33   12 o   46.106   9.5102   18.483   6.2124  ?    18.068   8.2692   19.022   9.4128   45.933   12.894   46.278   13.983 -0.3458099 19.02037     ? 
1 1 1   13   33   13 o   64.860   8.8036   35.851   7.3022  ?    39.662   9.5912   30.596   11.263   71.709   9.9718   58.011   14.511 13.69802 17.60726     ? 
1 1 1   13   33   14 o   86.862   8.7251   64.266   9.5094  ?    78.262   13.202   49.173   13.709  100.255   9.8175   73.470   14.427 26.78480 17.45025     ? 
1 1 1   13   33   15 o   42.802   9.6288   17.457   6.3807  ?    20.013   8.4180   14.006   9.7825   47.063   12.935   38.541   14.267 8.521935 19.25764     ? 
1 1 1   13   34    0 o   41.405   11.876   13.853   6.0536  ?    30.821   12.585   8.7449   6.9049   55.176   18.922   27.634   14.356 0.000000 0.000000     ? 
1 1 1   13   34    1 o   34.009   9.1089   4.8201   4.1866  ?    19.171   11.539   2.6447   4.4927   44.788   15.626   23.230   9.3653 21.55776 18.21781     ? 
1 1 1   13   34    2 o   29.311   7.9671   5.9228   3.5443  ?    0.9489   11.031   6.4954   3.7427   29.476   13.271   29.146   8.8196 0.3308010 15.93420     ? 
1 1 1   13   34    3 f  129.532   6.9326  125.672   10.675  ?   135.648   20.559  121.989   12.490  129.142   11.869  129.923   7.1674 -0.7808533 13.86516     ? 
1 1 1   13   34    4 o   63.493   9.5759   30.413   6.8153  ?    45.664   14.950   26.413   7.6572   68.421   16.485   58.564   9.7479 9.856113 19.15183     ? 
1 1 1   13   34    5 o  194.430   7.2028  294.680   17.932  ?   298.683   29.912  292.434   22.404  191.103   11.670  197.757   8.4462 -6.654099 14.40554     ? 
1 1 1   13   34    6 o   51.020   10.633   25.772   7.5820  ?    24.042   14.617   26.409   8.8683   46.494   17.394   55.546   12.234 -9.051571 21.26545     ? 
1 1 1   13   34    7 o   49.214   10.117   25.411   7.5837  ?    15.761   14.466   29.068   8.9057   39.711   16.495   58.716   11.718 -19.00556 20.23345     ? 
1 1 1   13   34    8 o   31.271   8.7758   6.2597   5.4944  ?    12.027   8.8031   2.5791   7.0323   36.561   13.534   25.981   11.176 10.58044 17.55167     ? 
1 1 1   13   34    9 o   44.899   9.5408   18.684   6.1977  ?    20.562   9.1716   17.106   8.4077   46.787   13.723   43.011   13.259 3.775822 19.08166     ? 
1 1 1   14    0    0 o  138.516   9.3475  132.280   16.996  180.000  128.767   24.092  135.761   23.979  136.569   13.452  140.464   12.983 -0.000000 0.000000  0.14 
1 1 1   14    0    1 o  214.470   6.5056  310.375   18.636  270.000  309.009   26.344  311.743   26.367  213.993   9.2170  214.947   9.1836 -0.000000 0.000000  0.87 
1 1 1   14    0    2 o  119.911   6.6362   98.247   10.522  360.000   99.951   14.942   96.570   14.820  120.973   9.3363  118.850   9.4336 0.000000 0.000000  0.53 
1 1 1   14    0    3 o  228.156   7.3913  338.175   19.708   90.000  379.428   39.756  324.735   22.692  236.719   12.603  219.592   7.7260 0.000000 0.000000  1.00 
1 1 1   14    0    4 o  881.981   13.770  5230.34  153.404  180.000  5266.16  265.988  5212.49  187.781  883.617   22.476  880.344   15.915 0.000000 0.000000  1.00 
1 1 1   14    0    5 o  316.585   8.5081  672.946   34.010   90.000  667.163   41.665  684.492   58.875  314.824   9.8890  318.347   13.848 -0.000000 0.000000  0.98 
1 1 1   14    0    6 o  397.097   8.9028  1038.21   44.769  360.000  1134.59   78.503  991.751   54.500  410.246   14.306  383.948   10.601 0.000000 0.000000  1.00 
1 1 1   14    0    7 o  406.775   9.1044  1110.71   46.796   90.000  1125.91   81.009  1103.09   57.329  408.578   14.826  404.971   10.571 0.000000 0.000000  1.00 
1 1 1   14    0    8 o  138.391   7.6173  123.660   12.144  180.000  116.773   13.913  145.694   24.885  131.199   7.9736  145.584   12.981 -0.000000 0.000000  0.24 
1 1 1   14    0    9 o  656.129   10.706  2892.32   94.162   90.000  2892.32   94.162   0.0000   0.0000  656.129   10.706  656.129   10.706 -0.000000 0.000000  0.12 
1 1 1   14    0   10 o   37.856   12.559   13.866   6.9044  360.000   13.914   8.3144   13.758   12.393   38.294   16.092   37.418   19.287 -0.000000 0.000000  0.23 
1 1 1   14    0   11 o  194.719   6.6415  256.287   17.251   90.000  252.028   24.429  260.524   24.366  193.079   9.4850  196.359   9.2990 0.000000 0.000000  0.09 
1 1 1   14    0   12 o   89.602   8.2613   57.298   8.9976   0.0000   72.526   12.894   42.845   12.561  102.635   9.5569   76.570   13.478 0.000000 0.000000  0.20 
1 1 1   14    0   13 o  819.785   13.035  4438.42  134.356  270.000  4788.64  238.889  4276.39  162.492  842.372   21.173  797.198   15.209 -0.000000 0.000000  1.00 
1 1 1   14    0   14 o  128.090   10.372  114.198   17.052   0.0000  131.926   24.853   98.430   23.439  138.123   13.726  118.057   15.552 -0.000000 0.000000  1.00 
1 1 1   14    0   15 o  121.310   10.337  111.807   13.977   90.000   80.600   23.481  128.933   17.395  105.009   18.347  137.611   9.5291 0.000000 0.000000  0.89 
1 1 1   14    0   16 o  524.501   8.2875  1850.53   58.238   0.0000  1842.03   82.236  1859.07   82.485  523.291   11.730  525.712   11.711 -0.000000 0.000000  1.00 
1 1 1   14    0   17 o  440.868   9.5702  1326.33   53.205   90.000  1360.38   65.604  1260.91   90.942  449.654   10.892  432.081   15.739 0.000000 0.000000  1.00 
1 1 1   14    0   18 o  129.627   9.2210  118.492   14.538  360.000  109.878   24.829  122.985   17.933  125.050   15.435  134.205   10.093 -0.000000 0.000000  0.46 
1 1 1   14    0   19 o  592.681   10.791  2367.32   80.874  270.000  2368.36  139.563  2366.80   99.233  592.291   17.603  593.071   12.487 -0.000000 0.000000  0.83 
1 1 1   14    0   20 o   29.467   12.070   5.5513   7.5499  180.000   12.123   12.826   2.0674   9.3393   35.632   19.250   23.302   14.565 -0.000000 0.000000  0.03 
1 1 1   14    0   21 o   19.322   13.148  -5.9643   10.409   90.000   0.0000   0.0000  -5.9643   10.409   19.322   13.148   19.322   13.148 0.000000 0.000000  0.89 
1 1 1   14    0   22 o   34.829   13.158   11.246   7.8797   0.0000   12.797   14.371   10.579   9.4225   36.888   20.227   32.770   16.833 0.000000 0.000000  0.14 
1 1 1   14    0   23 o  248.036   8.4723  410.252   26.268   90.000  434.838   46.619  398.816   31.795  253.033   13.830  243.040   9.7896 0.000000 0.000000  0.57 
1 1 1   14    0   24 o  518.795   10.115  1785.57   66.035  180.000  1727.35   80.047  1909.59  116.834  506.318   11.801  531.271   16.431 -0.000000 0.000000  1.00 
1 1 1   14    0   25 o  497.539   9.9539  1643.26   62.297  ?   1590.70   75.506  1755.30  110.250  485.828   11.602  509.250   16.178 -0.000000 0.000000     ? 
1 1 1   14    0   26 o  331.971   7.2060  743.457   32.013  ?   757.773   45.255  729.119   45.291  335.199   10.086  328.744   10.294 -0.000000 0.000000     ? 
1 1 1   14    0   27 o  387.412   7.4940  1012.31   38.873  ?   997.902   54.613  1027.11   55.343  384.610   10.605  390.214   10.592 -0.000000 0.000000     ? 
1 1 1   14    0   28 o   48.615   17.321   21.046   10.299  ?    21.046   10.299   0.0000   0.0000   48.615   17.321   48.615   17.321 -0.000000 0.000000     ? 
1 1 1   14    0   29 o  119.597   7.4975   98.576   11.804  ?    99.364   16.979   97.839   16.423  120.026   10.744  119.168   10.460 0.000000 0.000000     ? 
1 1 1   14    0   30 o  367.235   9.2062  918.564   42.470  ?   905.013   73.675  925.308   51.975  364.438   15.131  370.031   10.491 -0.000000 0.000000     ? 
1 1 1   14    0   31 o  127.592   7.5213  112.354   12.612  ?   122.664   17.810  101.983   17.862  133.773   10.056  121.410   11.187 -0.000000 0.000000     ? 
1 1 1   14    0   32 o  363.358   7.3998  893.601   35.994  ?   899.515   50.713  887.597   51.096  364.596   10.389  362.120   10.540 -0.000000 0.000000     ? 
1 1 1   14    0   33 o  375.852   9.1692  962.819   43.425  ?   965.865   53.242  956.767   75.051  377.672   10.529  374.032   15.015 -0.000000 0.000000     ? 
1 1 1   14    0   34 o   32.102   11.271   9.3259   6.8416  ?    15.965   9.2498   1.3071   10.166   40.829   16.956   23.375   14.854 -0.000000 0.000000     ? 
1 1 1   14    0   35 o  134.057   8.7814  125.669   14.825  ?   127.121   18.668  123.189   24.397  135.883   10.382  132.230   14.166 0.000000 0.000000     ? 
1 1 1   14    0   36 o   20.154   9.1184  -1.0976   5.6654  ?    4.4971   8.5404  -5.4943   7.5710   24.566   14.664   15.742   10.842 0.000000 0.000000     ? 
1 1 1   14    0   37 f   37.664   12.459   14.407   7.4256  ?    17.871   9.8949   9.9402   11.235   43.273   17.466   32.056   17.773 -0.000000 0.000000     ? 
1 1 1   14    0   38 o   91.665   8.7642   60.447   10.168  ?    61.352   13.883   59.399   14.934   92.790   11.653   90.540   13.094 -0.000000 0.000000     ? 
1 1 1   14    0   39 f   66.546   11.303   35.233   8.7266  ?    35.794   11.931   34.588   12.797   67.850   14.991   65.243   16.921 -0.000000 0.000000     ? 
1 1 1   14    0   40 o  129.757   7.5289  116.758   12.883  ?   123.527   18.804  110.771   17.686  133.350   10.670  126.164   10.624 0.000000 0.000000     ? 
1 1 1   14    0   41 o   39.769   8.8436   12.088   7.0169  ?    29.397   9.3840  -9.8652   10.568   62.023   12.772   17.515   12.236 -0.000000 0.000000     ? 
1 1 1   14    0   42 o   14.210   7.3411 -11.9275   5.6556  ?  -29.2781   14.595  -8.8616   6.1350   16.441   11.937   11.980   8.5481 0.000000 0.000000     ? 
1 1 1   14    0   43 o   36.820   12.669   14.091   7.4367  ?    11.548   10.229   16.943   10.832   33.162   17.405   40.478   18.415 -0.000000 0.000000     ? 
1 1 1   14    0   44 o   22.333   10.632 -11.1732   8.6511  ?  -21.7122   10.824   7.4700   14.396   14.164   10.283   30.502   18.611 0.000000 0.000000     ? 
1 1 1   14    0   45 o   15.692   7.7039  -7.2236   5.7637  ?  -11.9069   8.3394  -2.9408   7.9749   13.892   9.9217   17.491   11.788 0.000000 0.000000     ? 
1 1 1   14    0   46 o   51.406   11.888   28.111   9.4127  ?    8.3376   15.695   39.218   11.763   31.608   19.355   71.204   13.809 0.000000 0.000000     ? 
1 1 1   14    0   47 o   28.163   11.002   4.1351   6.9599  ?   -4.4410   9.1182   16.106   10.773   17.924   12.227   38.401   18.295 -0.000000 0.000000     ? 
1 1 1   14    0   48 o   40.604   13.026   11.499   10.123  ?   -5.3322   13.254   35.062   15.682   21.704   14.789   59.504   21.447 -0.000000 0.000000     ? 
1 1 1   14    0   49 o   21.636   9.9130   1.0369   6.8941  ?   -1.6600   10.093   3.3952   9.4388   20.193   13.502   23.079   14.518 0.000000 0.000000     ? 
1 1 1   14    0   50 o   18.138   8.6417  -6.0615   6.4731  ?  -16.5080   9.3286   3.6398   8.9896   13.484   9.7573   22.793   14.266 0.000000 0.000000     ? 
1 1 1   14    0   51 o   18.556   8.8907  -6.5941   6.6276  ?  -15.1185   8.8506   4.2883   10.000   13.253   9.5781   23.860   14.981 -0.000000 0.000000     ? 
1 1 1   14    0   52 o   39.513   12.108   17.831   7.9923  ?    28.188   11.339   7.6038   11.267   52.591   17.921   26.436   16.287 0.000000 0.000000     ? 
1 1 1   14    1    0 o  334.920   6.9845  754.787   31.314  180.000  756.775   44.223  752.789   44.346  335.366   9.8504  334.473   9.9045 0.000000 0.000000  0.99 
1 1 1   14    1    1 o  116.031   4.9502   89.990   7.6403  248.200   87.641   10.113   93.114   11.662  114.279   6.5976  117.783   7.3817 -3.504593 9.900419  0.66 
1 1 1   14    1    2 o  422.105   5.7109  1196.85   32.006  341.200  1201.64   42.398  1190.52   48.799  423.116   7.4707  421.094   8.6399 2.022003 11.42190  0.93 
1 1 1   14    1    3 o  474.861   5.5476  1513.58   35.333   37.300  1532.85   50.144  1494.57   49.795  477.864   7.8233  471.857   7.8678 6.007050 11.09526  0.97 
1 1 1   14    1    4 o  125.584   4.6998  106.031   7.8944  123.900   96.814   11.158  115.270   11.171  120.106   6.9261  131.062   6.3546 -10.95619 9.399537  0.42 
1 1 1   14    1    5 o  187.920   4.6441  237.595   11.630  302.700  271.750   16.592  204.602   16.307  201.239   6.1470  174.602   6.9632 26.63782 9.288260  0.71 
1 1 1   14    1    6 o  133.869   5.0593  120.292   9.0018   37.900  120.365   11.954  120.197   13.681  133.923   6.6548  133.815   7.6223 0.1076965 10.11861  0.73 
1 1 1   14    1    7 o  334.596   5.3436  747.533   23.762  283.100  723.686   31.323  779.856   36.468  328.362   7.1120  340.831   7.9772 -12.46948 10.68720  0.91 
1 1 1   14    1    8 o  141.010   5.6408  132.467   10.159  260.100  130.204   12.524  136.822   17.372  139.285   6.7035  142.736   9.0740 -3.451859 11.28166  0.82 
1 1 1   14    1    9 o  337.323   5.3790  764.053   24.085   89.400  765.136   31.864  762.611   36.788  337.626   7.0362  337.020   8.1381 0.6061707 10.75808  0.97 
1 1 1   14    1   10 o  258.996   5.4906  450.336   19.070  255.000  462.386   27.084  438.487   26.856  262.435   7.6941  255.558   7.8349 6.877090 10.98115  0.91 
1 1 1   14    1   11 o  358.687   6.6389  873.428   31.174  189.600  819.560   48.967  910.140   40.424  349.217   10.454  368.156   8.1861 -18.93915 13.27783  0.90 
1 1 1   14    1   12 o  173.042   7.7200  201.048   17.918  356.800  201.048   17.918   0.0000   0.0000  173.042   7.7200  ?   ?       ?      ?  0.65 
1 1 1   14    1   13 o  619.415   9.9807  2534.31   66.169   51.300  2502.86   73.711  2664.83  150.167  610.418   9.0029  628.412   17.816 -17.99390 19.96135  0.98 
1 1 1   14    1   14 o  443.418   8.9447  1373.10   42.194  267.600  1407.57   47.364  1240.56   92.876  457.857   7.7125  428.978   16.142 28.87857 17.88939  0.92 
1 1 1   14    1   15 o  683.011   8.2895  3134.01   71.509  171.200  3127.15   87.438  3147.87  124.263  682.209   9.5556  683.814   13.548 -1.605103 16.57897  0.98 
1 1 1   14    1   16 o  251.714   6.8187  426.669   22.960  303.000  460.851   32.391  392.149   32.551  261.890   9.2212  241.539   10.047 20.35123 13.63748  0.92 
1 1 1   14    1   17 o  657.834   8.5050  2913.68   73.575   41.000  2908.56  116.033  2917.12   95.148  657.113   13.165  658.555   10.772 -1.442261 17.01008  0.98 
1 1 1   14    1   18 o  231.044   4.8066  358.485   14.893  236.500  364.745   21.028  352.185   21.097  233.071   6.7265  229.017   6.8679 4.053772 9.613197  0.88 
1 1 1   14    1   19 o  333.566   5.5247  754.325   24.393   24.800  798.371   32.574  698.087   36.808  344.806   7.0432  322.328   8.5136 22.47800 11.04940  0.95 
1 1 1   14    1   20 o  532.347   7.2204  1905.83   48.695  123.600  1904.29   59.745  1908.87   84.044  532.303   8.3679  532.391   11.769 -0.8819580E-01 14.44085  0.98 
1 1 1   14    1   21 o  181.854   4.8379  222.190   11.796  171.400  214.627   16.665  229.783   16.698  178.747   6.9509  184.960   6.7309 -6.213058 9.675728  0.84 
1 1 1   14    1   22 o  237.499   4.8360  378.977   15.391  106.100  358.369   21.665  399.975   21.869  230.970   6.9933  244.027   6.6815 -13.05753 9.672015  0.86 
1 1 1   14    1   23 o  216.903   5.1825  316.443   14.926  251.000  314.477   22.745  317.930   19.780  216.277   7.8406  217.529   6.7793 -1.251923 10.36507  0.89 
1 1 1   14    1   24 o  307.118   5.7296  634.404   23.602  166.300  636.609   33.414  632.209   33.343  307.651   8.0974  306.585   8.1083 1.066101 11.45913  0.94 
1 1 1   14    1   25 o  171.485   4.8604  197.657   11.179  ?   196.072   15.751  199.266   15.870  170.792   6.8755  172.178   6.8717 -1.386032 9.720782     ? 
1 1 1   14    1   26 o  123.108   5.1456  101.985   8.4932  ?   105.154   11.997   98.801   12.025  125.032   7.1538  121.184   7.3981 3.848167 10.29117     ? 
1 1 1   14    1   27 o  484.990   6.1849  1587.83   39.806  ?   1603.36   52.744  1567.29   60.674  487.929   8.0592  482.051   9.3840 5.877960 12.36971     ? 
1 1 1   14    1   28 o  259.663   5.6468  454.175   19.661  ?   438.934   27.639  469.789   27.974  255.241   8.0731  264.085   7.8975 -8.844818 11.29359     ? 
1 1 1   14    1   29 o  216.479   5.2823  315.728   15.176  ?   315.939   23.209  315.571   20.058  216.469   7.9935  216.489   6.9075 -0.1989746E-01 10.56451     ? 
1 1 1   14    1   30 o  315.693   5.5032  674.259   23.012  ?   659.171   35.233  685.483   30.389  312.452   8.4069  318.935   7.1037 -6.482483 11.00634     ? 
1 1 1   14    1   31 o  249.685   5.7027  420.991   19.098  ?   419.307   26.873  422.709   27.146  249.186   8.0402  250.184   8.0895 -0.9980316 11.40545     ? 
1 1 1   14    1   32 o   95.877   6.2442   62.223   8.0258  ?    62.657   11.556   61.817   11.155   96.187   8.9568   95.566   8.7027 0.6210251 12.48845     ? 
1 1 1   14    1   33 o  109.668   5.7746   81.259   8.3897  ?    82.155   12.948   80.611   11.015  110.114   8.7668  109.222   7.5186 0.8923035 11.54929     ? 
1 1 1   14    1   34 o   81.480   8.9871   45.309   8.0683  ?    48.322   16.812   44.408   9.1967   82.038   15.852   80.922   8.4730 1.115677 17.97424     ? 
1 1 1   14    1   35 o  133.029   5.5696  119.950   9.8182  ?   120.157   15.102  119.799   12.922  133.016   8.4645  133.040   7.2413 -0.2413940E-01 11.13928     ? 
1 1 1   14    1   36 o  234.221   5.3205  373.959   16.528  ?   385.062   21.999  359.566   25.047  238.454   6.8780  229.987   8.1194 8.467499 10.64102     ? 
1 1 1   14    1   37 o  207.950   6.2946  294.202   17.428  ?   286.339   23.149  304.490   26.479  204.952   8.4209  210.948   9.3583 -5.995697 12.58922     ? 
1 1 1   14    1   38 o  143.680   5.0937  140.304   9.8161  ?   138.608   13.838  142.022   13.927  142.800   7.2247  144.559   7.1825 -1.759384 10.18747     ? 
1 1 1   14    1   39 o   71.897   6.2263   35.491   5.9960  ?    34.173   8.5949   36.741   8.3689   70.545   9.0835   73.250   8.5179 -2.705330 12.45252     ? 
1 1 1   14    1   40 o  121.399   5.2794  100.575   8.5857  ?   106.386   12.149   94.778   12.135  124.962   7.2486  117.835   7.6776 7.126877 10.55874     ? 
1 1 1   14    1   41 o   89.168   6.3646   55.167   7.4929  ?    57.282   9.8895   52.317   11.481   91.422   8.0649   86.914   9.8484 4.508484 12.72920     ? 
1 1 1   14    1   42 o  118.298   6.8109   95.695   10.680  ?   110.006   16.747   85.886   13.865  125.458   9.9521  111.138   9.3010 14.31951 13.62176     ? 
1 1 1   14    1   43 o   35.896   8.8058   8.6491   5.1188  ?    7.7287   8.2743   9.2197   6.5153   35.556   13.129   36.236   11.739 -0.6799202 17.61152     ? 
1 1 1   14    1   44 f   32.419   8.8021   5.8505   5.3723  ?    6.6325   7.1517   4.8377   8.1390   32.906   12.195   31.932   12.696 0.9748306 17.60417     ? 
1 1 1   14    1   45 o   41.220   8.4642   12.575   5.1069  ?    16.487   7.2349   8.6893   7.2097   46.893   11.573   35.547   12.354 11.34626 16.92834     ? 
1 1 1   14    1   46 o   48.466   8.3149   17.767   6.1027  ?    6.1929   8.8277   28.362   8.4460   33.866   13.299   63.067   9.9845 -29.20143 16.62982     ? 
1 1 1   14    1   47 f   49.375   9.0754   19.201   6.0752  ?    16.932   9.2560   20.918   8.0523   46.375   13.833   52.376   11.751 -6.000832 18.15071     ? 
1 1 1   14    1   48 o   39.679   9.3194   11.930   5.7695  ?    11.826   8.7271   12.010   7.6895   39.664   13.603   39.694   12.742 -0.2992249E-01 18.63872     ? 
1 1 1   14    1   49 o   22.203   7.1490  -3.7772   4.7523  ?   -7.4921   6.3752   0.8685   7.1293   18.642   8.9292   25.764   11.167 -7.121365 14.29794     ? 
1 1 1   14    1   50 o   52.439   8.3927   22.283   5.9882  ?    15.635   8.5561   28.666   8.3836   43.147   13.388   61.731   10.125 -18.58471 16.78543     ? 
1 1 1   14    1   51 o   32.900   8.6808   7.6739   5.3162  ?    4.1658   7.5851   11.061   7.4531   28.928   11.974   36.873   12.572 -7.944628 17.36164     ? 
1 1 1   14    1   52 o   32.174   8.6827   8.0120   5.3191  ?    5.2299   7.5179   10.801   7.5269   29.007   11.956   35.340   12.594 -6.333858 17.36549     ? 
1 1 1   14    2    0 o  168.682   6.5004  192.853   14.566   0.0000  209.956   20.701  176.081   20.500  176.229   8.8081  161.135   9.5623 0.000000 0.000000  0.88 
1 1 1   14    2    1 o  477.921   5.5600  1533.22   35.641  211.800  1541.79   50.465  1524.69   50.343  479.254   7.8506  476.588   7.8754 2.666016 11.11993  0.94 
1 1 1   14    2    2 o  407.878   5.2293  1116.62   28.608  148.700  1124.61   40.515  1108.68   40.402  409.333   7.3793  406.422   7.4115 2.911896 10.45867  0.94 
1 1 1   14    2    3 o  200.073   4.9573  268.601   13.182  246.200  268.262   17.498  269.046   20.047  199.937   6.5248  200.209   7.4650 -0.2721558 9.914628  0.86 
1 1 1   14    2    4 o  553.213   6.4252  2046.47   47.184   15.600  1997.75   62.070  2113.16   72.621  545.491   8.4834  560.935   9.6521 -15.44440 12.85034  0.98 
1 1 1   14    2    5 o  397.346   5.6189  1059.17   29.654   67.800  1054.90   39.248  1064.85   45.266  396.439   7.3811  398.253   8.4739 -1.813751 11.23777  0.97 
1 1 1   14    2    6 o  572.907   6.5876  2212.59   50.100  160.700  2266.71   66.714  2142.61   75.870  581.032   8.5604  564.782   10.015 16.25006 13.17521  0.98 
1 1 1   14    2    7 f  528.582   7.5724  1889.90   52.609  112.700  1944.54   68.476  1811.18   82.188  538.076   9.4880  519.088   11.804 18.98749 15.14477  0.97 
1 1 1   14    2    8 o  537.231   6.3795  1944.67   45.482   7.5000  1892.28   69.062  1984.79   60.438  530.764   9.7010  543.699   8.2876 -12.93469 12.75904  0.95 
1 1 1   14    2    9 o  800.745   8.0084  4283.06   85.004   84.100  4479.96  131.890  4143.15  111.176  816.270   12.046  785.219   10.556 31.05084 16.01683  0.98 
1 1 1   14    2   10 o  358.413   5.8444  862.625   28.095  183.800  851.389   39.715  873.880   39.749  356.074   8.3155  360.752   8.2146 -4.677979 11.68878  0.95 
1 1 1   14    2   11 o  288.138   5.5785  557.331   21.552   16.200  578.014   30.716  537.273   30.248  293.406   7.8050  282.870   7.9725 10.53632 11.15696  0.83 
1 1 1   14    2   12 o  164.768   5.4213  182.311   11.979  188.300  179.385   17.000  185.197   16.883  163.452   7.7541  166.084   7.5786 -2.631287 10.84257  0.34 
1 1 1   14    2   13 o  538.215   7.2547  1950.56   49.399  333.100  1935.08   85.292  1958.36   60.598  536.420   11.854  540.010   8.3663 -3.589966 14.50933  0.98 
1 1 1   14    2   14 o  242.709   5.1596  396.966   16.617  137.800  384.820   25.211  406.295   22.096  239.394   7.8516  246.024   6.6959 -6.630539 10.31911  0.95 
1 1 1   14    2   15 o  439.238   6.2836  1296.09   37.015  328.600  1322.43   52.416  1269.89   52.279  443.696   8.8074  434.779   8.9646 8.916687 12.56723  0.96 
1 1 1   14    2   16 o  357.205   6.2264  850.990   28.140  114.700  838.706   34.366  875.987   49.025  353.424   7.2494  360.986   10.125 -7.562469 12.45278  0.96 
1 1 1   14    2   17 o  217.368   5.1377  316.724   14.846  326.200  321.606   22.630  313.035   19.671  218.817   7.7104  215.919   6.7920 2.898178 10.27533  0.87 
1 1 1   14    2   18 o  776.985   7.8898  4050.12   81.350  217.200  4141.43  125.090  3983.20  107.090  784.381   11.890  769.589   10.374 14.79181 15.77952  0.99 
1 1 1   14    2   19 o  320.723   5.4097  692.691   23.040  185.100  677.883   34.948  704.074   30.641  317.646   8.2026  323.799   7.0551 -6.153015 10.81934  0.95 
1 1 1   14    2   20 o  206.503   5.1793  286.333   14.188  108.600  285.538   18.715  287.406   21.756  206.192   6.7670  206.814   7.8429 -0.6221924 10.35870  0.41 
1 1 1   14    2   21 o  318.642   5.4059  682.135   22.866  257.900  681.296   30.234  683.255   34.950  318.458   7.0781  318.826   8.1727 -0.3674927 10.81171  0.94 
1 1 1   14    2   22 o   34.989   9.6675   5.0345   6.5176  299.100   7.0544   8.1107   1.3526   10.950   35.831   13.034   34.147   14.281 1.684757 19.33509  0.36 
1 1 1   14    2   23 o  141.704   5.3572  134.911   10.060  129.300  134.506   13.234  135.464   15.484  141.478   6.9742  141.930   8.1338 -0.4519196 10.71439  0.72 
1 1 1   14    2   24 f  108.821   5.6985   79.023   8.2397   41.900   75.372   10.830   84.042   12.697  105.876   7.6260  111.766   8.4698 -5.889977 11.39707  0.79 
1 1 1   14    2   25 o  101.038   6.2282   68.762   8.4359  ?    70.487   11.843   66.985   12.020  102.333   8.6281   99.743   8.9843 2.589806 12.45636     ? 
1 1 1   14    2   26 o  336.732   5.5220  764.516   24.650  ?   772.205   32.565  754.201   37.721  338.813   7.1658  334.650   8.4035 4.163055 11.04394     ? 
1 1 1   14    2   27 o  326.429   5.4535  715.060   23.631  ?   701.587   31.123  733.401   36.314  322.894   7.1862  329.964   8.2051 -7.070679 10.90708     ? 
1 1 1   14    2   28 o  200.479   4.8275  270.465   12.977  ?   279.632   18.415  261.423   18.289  203.862   6.7346  197.095   6.9182 6.767090 9.654911     ? 
1 1 1   14    2   29 o  212.488   5.9860  303.714   16.006  ?   307.464   28.059  301.904   19.489  213.234   9.8104  211.742   6.8620 1.491394 11.97208     ? 
1 1 1   14    2   30 o  106.769   5.7761   77.360   8.1355  ?    74.529   12.579   79.395   10.667  105.014   8.9307  108.524   7.3278 -3.509804 11.55224     ? 
1 1 1   14    2   31 o  156.259   6.1006  168.917   11.963  ?   176.771   14.739  153.752   20.480  161.946   6.7851  150.571   10.141 11.37518 12.20129     ? 
1 1 1   14    2   32 o   50.734   7.6738   18.159   5.2011  ?    24.291   7.3468   11.998   7.3641   59.875   9.1480   41.592   12.323 18.28297 15.34763     ? 
1 1 1   14    2   33 o  165.603   5.2814  184.960   11.647  ?   188.309   17.622  182.363   15.521  166.861   7.8738  164.344   7.0410 2.516739 10.56277     ? 
1 1 1   14    2   34 o  336.234   5.5908  768.810   24.919  ?   743.612   37.912  787.975   33.065  331.092   8.5370  341.376   7.2211 -10.28455 11.18151     ? 
1 1 1   14    2   35 o  180.999   5.2626  221.147   12.663  ?   227.373   19.347  216.481   16.749  183.113   7.8773  178.885   6.9805 4.228149 10.52513     ? 
1 1 1   14    2   36 o   32.392   8.5104   5.6383   4.8912  ?    4.9815   6.4646   6.5177   7.4805   30.805   11.559   33.980   12.494 -3.175009 17.02077     ? 
1 1 1   14    2   37 o  147.594   5.5297  150.556   10.758  ?   166.596   14.485  130.826   16.065  156.736   6.8902  138.452   8.6508 18.28310 11.05939     ? 
1 1 1   14    2   38 o  116.722   5.3065   92.748   8.3018  ?    88.798   11.745   96.694   11.736  114.200   7.6674  119.244   7.3379 -5.044617 10.61293     ? 
1 1 1   14    2   39 o   38.967   7.9938   10.198   4.7830  ?    16.478   6.8993   4.3862   6.6368   47.817   10.988   30.117   11.613 17.70026 15.98757     ? 
1 1 1   14    2   40 o   82.241   6.3083   46.438   6.9231  ?    46.457   10.320   46.422   9.3353   82.159   9.3651   82.323   8.4544 -0.1642990 12.61667     ? 
1 1 1   14    2   41 o   34.399   8.9067   6.4969   5.5067  ?    3.1446   7.5675   10.270   8.0283   29.949   12.126   38.848   13.049 -8.899502 17.81349     ? 
1 1 1   14    2   42 o   34.985   7.4127   6.4973   5.0221  ?   -6.9001   7.6291   16.742   6.6715   22.024   10.313   47.946   10.651 -25.92191 14.82535     ? 
1 1 1   14    2   43 o   35.455   9.5370   7.2062   5.8115  ?    5.8843   11.342   7.6768   6.7674   36.732   14.855   34.179   11.964 2.552956 19.07391     ? 
1 1 1   14    2   44 o   48.503   10.226   18.304   7.1911  ?    15.638   11.131   20.214   9.4212   45.652   15.365   51.355   13.499 -5.702492 20.45262     ? 
1 1 1   14    2   45 o   76.872   7.3684   42.255   7.5682  ?    40.624   11.046   43.698   10.390   75.233   10.947   78.512   9.8663 -3.279160 14.73684     ? 
1 1 1   14    2   46 o   23.978   7.3934  -3.9566   4.6792  ?    4.6319   7.5274  -9.3652   5.9735   30.787   12.220   17.168   8.3266 13.61878 14.78689     ? 
1 1 1   14    2   47 o   43.523   9.2817   14.527   5.8086  ?    15.843   8.9987   13.587   7.6053   44.986   13.690   42.059   12.538 2.927414 18.56335     ? 
1 1 1   14    2   48 o   26.732   6.4071  -1.4934   3.8716  ?  -12.1627   5.2092   11.674   5.7869   14.197   7.0554   39.266   10.697 -25.06830 12.81428     ? 
1 1 1   14    2   49 o   38.218   9.2025   11.594   5.6757  ?    12.770   7.5280   10.045   8.6395   39.888   12.586   36.547   13.429 3.341274 18.40496     ? 
1 1 1   14    2   50 o   31.365   8.4205   5.9130   5.2466  ?    0.6182   7.5663   10.817   7.2816   25.928   11.366   36.802   12.427 -10.87314 16.84105     ? 
1 1 1   14    2   51 o   44.333   9.2663   16.673   5.9316  ?    19.415   8.6078   14.193   8.1852   47.755   13.062   40.910   13.147 6.844997 18.53256     ? 
1 1 1   14    2   52 o   27.050   8.0665   3.5119   5.0638  ?    1.5000   7.3427   5.3366   6.9926   25.429   11.171   28.671   11.640 -3.242956 16.13302     ? 
1 1 1   14    3    0 o  183.798   7.9251  229.217   18.320   0.0000  229.076   22.543  229.492   31.440  184.076   9.1825  183.521   12.919 -0.000000 0.000000  0.10 
1 1 1   14    3    1 o  278.701   5.4675  521.417   20.434  335.300  508.021   28.834  534.935   28.964  275.102   7.8142  282.301   7.6493 -7.198608 10.93498  0.87 
1 1 1   14    3    2 o  481.759   6.4378  1558.36   41.595   93.300  1526.21   58.568  1591.07   59.084  476.743   9.1591  486.775   9.0494 -10.03210 12.87553  0.91 
1 1 1   14    3    3 o  377.620   6.6478  967.145   32.902  185.500  910.005   51.554  1006.41   42.737  368.057   10.443  387.184   8.2293 -19.12701 13.29570  0.93 
1 1 1   14    3    4 o  826.401   10.718  4596.27  118.802  263.400  4617.91  168.338  4574.80  167.686  828.340   15.151  824.462   15.164 3.877808 21.43581  0.97 
1 1 1   14    3    5 o  640.508   6.9690  2756.71   59.238  123.800  2747.57   90.527  2763.55   78.339  639.507   10.554  641.508   9.1043 -2.001160 13.93809  0.97 
1 1 1   14    3    6 o  139.311   5.0237  129.255   9.2832   76.800  136.802   14.397  123.884   12.145  142.758   7.5188  135.864   6.6646 6.894394 10.04737  0.83 
1 1 1   14    3    7 o  354.351   6.2820  858.754   27.956  130.600  797.890   48.123  889.755   34.345  344.612   10.411  364.090   7.0328 -19.47745 12.56402  0.94 
1 1 1   14    3    8 o   94.545   5.4100   59.253   6.7618  106.400   64.320   10.664   55.847   8.7442   97.876   8.1233   91.213   7.1472 6.663101 10.81997  0.70 
1 1 1   14    3    9 o  365.002   5.4697  889.832   26.501  175.900  925.563   40.853  863.873   34.822  371.270   8.2036  358.733   7.2369 12.53760 10.93949  0.95 
1 1 1   14    3   10 o  345.236   5.0176  800.028   23.231  189.200  820.703   33.006  779.733   32.702  349.658   7.0376  340.813   7.1537 8.844543 10.03515  0.91 
1 1 1   14    3   11 o  257.458   5.1359  446.481   17.547   54.000  434.289   26.644  455.819   23.318  254.323   7.8107  260.593   6.6712 -6.269241 10.27186  0.84 
1 1 1   14    3   12 o  492.546   6.1228  1629.49   40.046   30.600  1628.62   61.096  1630.14   53.024  492.381   9.2510  492.712   8.0234 -0.3312988 12.24563  0.92 
1 1 1   14    3   13 o  446.819   6.7047  1346.84   37.888  174.200  1324.60   65.321  1358.13   46.512  443.892   10.971  449.746   7.7103 -5.853516 13.40949  0.98 
1 1 1   14    3   14 o  289.148   5.2868  561.457   20.280  114.000  560.576   31.045  562.112   26.786  288.926   8.0109  289.370   6.9012 -0.4441528 10.57364  0.91 
1 1 1   14    3   15 o  220.558   5.1162  324.930   15.010  289.100  339.197   22.950  314.265   19.842  224.753   7.6130  216.362   6.8371 8.391479 10.23247  0.79 
1 1 1   14    3   16 o  248.183   6.1537  411.664   20.170   19.400  426.032   31.644  401.832   26.177  251.775   9.3704  244.591   7.9791 7.183899 12.30731  0.87 
1 1 1   14    3   17 o  332.742   5.4392  745.528   24.014  285.900  756.813   31.848  730.657   36.560  335.708   7.0728  329.776   8.2653 5.931335 10.87839  0.91 
1 1 1   14    3   18 o  314.377   6.0487  662.605   24.122   46.400  659.567   29.607  668.603   41.603  313.404   7.0431  315.351   9.8358 -1.947632 12.09744  0.97 
1 1 1   14    3   19 f  279.252   5.6629  523.763   21.185   0.1000  560.086   30.279  488.931   29.651  288.745   7.8180  269.759   8.1948 18.98685 11.32586  0.91 
1 1 1   14    3   20 o  515.982   6.7254  1790.43   46.533  222.000  1732.31   65.337  1850.24   66.288  507.472   9.5989  524.491   9.4226 -17.01895 13.45082  0.98 
1 1 1   14    3   21 o  125.484   5.3887  104.438   9.0103  100.500   93.031   11.961  119.406   13.701  117.665   7.5785  133.302   7.6628 -15.63731 10.77741  0.48 
1 1 1   14    3   22 o  436.977   7.0172  1284.66   40.340  293.100  1287.46   63.602  1282.77   52.178  437.227   10.845  436.728   8.9074 0.4996033 14.03435  0.96 
1 1 1   14    3   23 o  270.184   5.2403  489.156   18.820  199.100  502.062   28.764  479.495   24.887  273.252   7.8481  267.116   6.9462 6.136139 10.48059  0.93 
1 1 1   14    3   24 o  149.505   4.9151  150.380   9.8427   2.0000  141.541   13.938  159.172   13.902  145.109   7.1611  153.902   6.7343 -8.792831 9.830214  0.91 
1 1 1   14    3   25 o  174.997   4.8224  205.864   11.319  ?   208.743   16.052  203.017   15.962  176.216   6.7916  173.779   6.8480 2.437149 9.644728     ? 
1 1 1   14    3   26 o  174.304   5.2090  202.031   12.076  ?   187.044   15.878  222.594   18.598  166.747   7.0995  181.862   7.6245 -15.11469 10.41803     ? 
1 1 1   14    3   27 o  171.255   5.2621  197.723   11.952  ?   199.520   15.806  195.322   18.265  172.214   6.8425  170.296   7.9962 1.918304 10.52424     ? 
1 1 1   14    3   28 o  113.567   5.2082   86.847   7.9258  ?    91.944   11.286   81.889   11.133  116.864   7.2003  110.269   7.5270 6.595146 10.41631     ? 
1 1 1   14    3   29 o  316.216   6.2150  674.651   24.760  ?   676.964   43.207  673.520   30.213  316.246   10.186  316.185   7.1240 0.6002808E-01 12.43007     ? 
1 1 1   14    3   30 o  366.699   6.0179  908.309   29.596  ?   895.109   41.912  921.438   41.798  364.019   8.5839  369.379   8.4365 -5.360168 12.03572     ? 
1 1 1   14    3   31 o  165.881   5.3478  186.981   11.701  ?   193.228   15.371  178.371   18.045  169.304   6.7689  162.458   8.2811 6.846558 10.69552     ? 
1 1 1   14    3   32 o  117.540   5.9725   93.467   9.4132  ?    93.091   13.142   93.863   13.490  117.309   8.3521  117.771   8.5396 -0.4622574 11.94503     ? 
1 1 1   14    3   33 o   54.985   8.2823   20.917   6.1096  ?    12.900   8.3140   30.329   9.0082   43.197   13.162   66.773   10.058 -23.57689 16.56466     ? 
1 1 1   14    3   34 o   97.041   6.1624   65.045   7.8080  ?    69.764   10.184   58.317   12.161  101.540   7.4778   92.542   9.7972 8.997269 12.32490     ? 
1 1 1   14    3   35 o   44.272   8.4042   13.621   5.6452  ?    22.009   7.8793   4.7738   8.0921   55.760   10.926   32.785   12.773 22.97542 16.80831     ? 
1 1 1   14    3   36 o   80.126   6.5362   43.548   6.9356  ?    42.094   9.0487   45.620   10.798   78.613   8.5816   81.639   9.8613 -3.025452 13.07243     ? 
1 1 1   14    3   37 o  104.736   8.7721   77.010   12.005  ?    79.762   15.516   72.906   18.948  107.557   10.755  101.915   13.861 5.641968 17.54425     ? 
1 1 1   14    3   38 o   50.321   7.8320   18.242   5.3404  ?    25.126   7.5039   11.175   7.6021   60.538   9.2412   40.104   12.647 20.43443 15.66393     ? 
1 1 1   14    3   39 o   40.433   8.6358   10.802   5.2262  ?    16.609   8.0193   6.5139   6.8904   47.773   12.405   33.093   12.018 14.67947 17.27155     ? 
1 1 1   14    3   40 o  143.939   5.0959  141.177   9.8272  ?   133.301   13.876  149.101   13.920  139.851   7.3975  148.027   7.0106 -8.176758 10.19173     ? 
1 1 1   14    3   41 o  144.334   5.6563  143.209   10.821  ?   144.915   14.309  140.929   16.540  145.601   7.3267  143.066   8.6193 2.534790 11.31252     ? 
1 1 1   14    3   42 o   60.129   8.8968   27.719   6.6963  ?    22.154   11.447   30.615   8.2564   53.930   15.182   66.328   9.2805 -12.39809 17.79353     ? 
1 1 1   14    3   43 o   72.019   8.0582   33.666   7.2352  ?    46.262   13.612   28.706   8.5417   80.088   12.672   63.951   9.9580 16.13636 16.11647     ? 
1 1 1   14    3   44 o   28.638   8.5348   1.6483   5.3631  ?    0.7393   6.6424   3.3505   9.0900   25.669   10.946   31.607   13.097 -5.938095 17.06957     ? 
1 1 1   14    3   45 o   41.747   8.2680   12.328   5.3480  ?    20.686   7.6889   4.4952   7.4436   52.797   11.204   30.696   12.162 22.10148 16.53594     ? 
1 1 1   14    3   46 o   34.977   8.8605   8.0986   5.5136  ?    3.5784   8.4756   11.415   7.2597   30.820   12.698   39.133   12.361 -8.312984 17.72106     ? 
1 1 1   14    3   47 o   25.239   7.4487  -0.2927   4.6889  ?   -7.4560   6.9913   5.5634   6.3214   20.146   9.5655   30.332   11.421 -10.18627 14.89732     ? 
1 1 1   14    3   48 f   32.028   8.8175   5.6577   5.6455  ?    1.6265   8.5080   8.8289   7.5462   28.767   12.331   35.290   12.607 -6.522734 17.63493     ? 
1 1 1   14    3   49 o   31.267   8.6956   5.9048   5.3730  ?    4.6107   7.7626   7.0949   7.4444   30.056   12.240   32.478   12.354 -2.422760 17.39126     ? 
1 1 1   14    3   50 o   56.709   9.6463   26.584   7.0717  ?    23.932   8.9189   31.074   11.605   53.819   12.581   59.598   14.626 -5.779175 19.29268     ? 
1 1 1   14    3   51 o   33.344   8.8564   7.4890   5.8646  ?    13.079   7.9476   0.8056   8.6898   39.422   12.975   27.265   12.057 12.15635 17.71280     ? 
1 1 1   14    3   52 o   34.289   8.6216   9.6400   5.5016  ?    3.0816   8.2005   15.008   7.4189   27.567   11.962   41.010   12.419 -13.44390 17.24322     ? 
1 1 1   14    4    0 o   57.302   9.2481   25.332   6.1726  180.000   22.622   8.7968   27.961   8.6634   53.149   14.279   61.455   11.757 -0.000000 0.000000  0.81 
1 1 1   14    4    1 o  236.552   4.6228  375.528   14.667  137.100  373.708   20.769  377.339   20.716  235.980   6.5617  237.124   6.5133 -1.144516 9.245523  0.92 
1 1 1   14    4    2 o  457.808   5.8797  1404.92   35.753   29.300  1391.64   47.267  1422.68   54.661  455.316   7.7396  460.299   8.8534 -4.983307 11.75943  0.95 
1 1 1   14    4    3 o  191.036   4.5617  244.977   11.685  101.000  239.781   16.586  250.098   16.466  189.022   6.5420  193.050   6.3591 -4.027267 9.123334  0.50 
1 1 1   14    4    4 o   89.459   5.6855   53.919   6.7953  317.300   50.921   9.8801   56.609   9.3608   87.087   8.4584   91.832   7.5997 -4.745407 11.37097  0.59 
1 1 1   14    4    5 o  920.677   8.8397  5680.75  107.940  176.500  5821.39  166.428  5578.64  141.809  930.317   13.337  911.037   11.605 19.28040 17.67942  0.99 
1 1 1   14    4    6 o  301.918   5.2272  610.083   20.935  275.800  623.839   32.243  600.058   27.526  304.832   7.8859  299.004   6.8634 5.828705 10.45438  0.96 
1 1 1   14    4    7 o  509.370   6.2221  1748.92   42.026   12.100  1697.16   63.960  1788.24   55.749  502.658   9.4867  516.083   8.0537 -13.42502 12.44422  0.98 
1 1 1   14    4    8 o  380.906   5.5287  970.026   27.958  250.700  1002.02   43.013  946.620   36.791  386.295   8.3014  375.518   7.3044 10.77722 11.05744  0.96 
1 1 1   14    4    9 o  201.387   5.5113  265.500   14.164  197.000  294.056   24.631  251.394   17.312  209.245   8.7762  193.531   6.6692 15.71411 11.02266  0.83 
1 1 1   14    4   10 o  257.199   5.0998  443.903   17.436  249.700  445.464   26.510  442.713   23.148  257.580   7.6732  256.818   6.7198 0.7627258 10.19967  0.80 
1 1 1   14    4   11 o  387.914   5.5916  1009.35   28.818  109.500  1017.95   43.969  1002.88   38.155  389.329   8.4199  386.499   7.3600 2.830048 11.18322  0.91 
1 1 1   14    4   12 o  239.154   5.0998  384.508   16.204  139.000  379.964   24.595  387.994   21.540  237.887   7.7081  240.422   6.6795 -2.535416 10.19958  0.84 
1 1 1   14    4   13 o  296.925   4.8898  591.844   19.474   33.200  592.325   27.547  591.363   27.535  297.046   6.9140  296.805   6.9165 0.2415771 9.779578  0.93 
1 1 1   14    4   14 o  268.476   5.2159  483.530   18.587  350.900  486.844   28.455  481.063   24.548  269.256   7.8790  267.695   6.8368 1.560303 10.43176  0.93 
1 1 1   14    4   15 o  380.645   5.1845  972.903   26.469  108.200  962.162   37.397  983.685   37.468  378.537   7.3656  382.752   7.2982 -4.214600 10.36892  0.94 
1 1 1   14    4   16 o  420.542   5.3663  1187.73   30.267  195.900  1164.20   42.615  1211.68   42.994  416.336   7.6313  424.747   7.5467 -8.410553 10.73263  0.96 
1 1 1   14    4   17 o  256.691   6.0059  448.504   19.349  252.700  459.662   23.683  426.107   33.553  261.645   6.7484  251.738   9.9369 9.906906 12.01182  0.78 
1 1 1   14    4   18 o  148.238   5.2777  148.402   10.344  200.100  152.813   13.646  142.445   15.860  150.860   6.7438  145.615   8.1201 5.245987 10.55533  0.43 
1 1 1   14    4   19 o  331.840   5.0267  739.600   22.373   31.100  735.064   31.578  744.171   31.703  330.817   7.1166  332.862   7.1010 -2.044128 10.05337  0.95 
1 1 1   14    4   20 o  173.676   5.1807  202.200   11.965  357.500  206.085   18.227  199.258   15.861  175.119   7.7599  172.232   6.8660 2.886688 10.36137  0.93 
1 1 1   14    4   21 o  249.305   5.2423  418.520   17.345  101.200  411.082   26.400  424.169   23.007  247.317   7.9584  251.293   6.8258 -3.976547 10.48466  0.95 
1 1 1   14    4   22 f  146.333   6.8619  139.743   12.881  335.000  130.069   15.799  158.921   22.246  139.073   8.4697  153.593   10.798 -14.52065 13.72371  0.87 
1 1 1   14    4   23 o  211.494   5.8693  302.632   15.745  126.300  306.352   19.407  295.467   26.931  213.513   6.7764  209.475   9.5852 4.038544 11.73866  0.64 
1 1 1   14    4   24 o  314.314   5.4275  668.275   22.627  120.000  693.778   30.187  635.571   34.184  321.270   7.0053  307.358   8.2919 13.91168 10.85497  0.93 
1 1 1   14    4   25 o  231.454   5.9361  363.223   17.410  ?   368.651   21.453  352.754   29.794  234.155   6.8306  228.752   9.7104 5.402710 11.87224     ? 
1 1 1   14    4   26 o  253.550   5.8880  431.343   18.979  ?   427.792   23.331  438.291   32.635  252.186   6.8973  254.914   9.5447 -2.728577 11.77601     ? 
1 1 1   14    4   27 o  374.758   5.6254  945.601   28.011  ?   943.297   37.135  948.641   42.664  374.338   7.3960  375.177   8.4782 -0.8387756 11.25078     ? 
1 1 1   14    4   28 o   79.317   6.5884   43.045   6.8642  ?    39.305   10.577   45.766   9.0224   76.239   10.343   82.395   8.1639 -6.156319 13.17678     ? 
1 1 1   14    4   29 o  301.985   5.3864  614.627   21.635  ?   612.777   28.778  617.032   32.811  301.566   7.1146  302.404   8.0893 -0.8375854 10.77288     ? 
1 1 1   14    4   30 o  248.777   5.2631  416.237   17.389  ?   425.411   26.650  409.436   22.947  251.067   7.9138  246.486   6.9408 4.580322 10.52630     ? 
1 1 1   14    4   31 o   75.508   6.5691   39.539   6.4861  ?    33.049   9.7900   44.616   8.6593   69.752   10.464   81.263   7.9445 -11.51078 13.13819     ? 
1 1 1   14    4   32 o   28.759   7.9535   0.8732   4.8263  ?   -4.4383   6.3611   8.0785   7.4089   21.396   9.8052   36.121   12.526 -14.72427 15.90697     ? 
1 1 1   14    4   33 o  194.715   4.8581  256.029   12.688  ?   255.250   17.958  256.805   17.929  194.417   6.8865  195.014   6.8544 -0.5973206 9.716281     ? 
1 1 1   14    4   34 o   71.509   6.2471   35.263   5.8634  ?    27.186   8.3347   43.177   8.2501   63.169   9.8370   79.849   7.7031 -16.68057 12.49418     ? 
1 1 1   14    4   35 o  190.665   4.8866  246.018   12.496  ?   248.655   17.808  243.460   17.538  191.667   6.9271  189.663   6.8942 2.004547 9.773192     ? 
1 1 1   14    4   36 o   50.858   8.0321   19.362   5.6451  ?    9.1742   8.4625   27.530   7.5774   38.189   13.378   63.528   8.8926 -25.33908 16.06429     ? 
1 1 1   14    4   37 o   26.466   7.5042   1.4846   4.3900  ?   -4.0976   6.7838   5.5067   5.7583   22.386   10.208   30.546   11.002 -8.159845 15.00841     ? 
1 1 1   14    4   38 o  194.899   5.3246  258.377   13.797  ?   257.059   18.320  260.103   20.971  194.514   7.0218  195.285   8.0062 -0.7706604 10.64919     ? 
1 1 1   14    4   39 o   51.755   8.1463   19.490   5.5530  ?    24.247   7.8836   14.805   7.8230   58.339   10.459   45.171   12.492 13.16881 16.29257     ? 
1 1 1   14    4   40 o  115.728   6.2082   92.036   9.6214  ?    96.240   13.466   87.652   13.751  118.522   8.4708  112.934   9.0782 5.588211 12.41648     ? 
1 1 1   14    4   41 o   28.090   8.1344   1.2472   4.9703  ?   -2.0077   6.5213   5.7588   7.6777   23.303   10.368   32.877   12.537 -9.573711 16.26876     ? 
1 1 1   14    4   42 o   38.282   8.8644   8.8052   5.4878  ?    16.360   8.6478   3.7118   7.1006   46.880   13.195   29.683   11.841 17.19707 17.72883     ? 
1 1 1   14    4   43 o   87.149   7.2648   53.765   8.4438  ?    47.700   11.980   59.753   11.903   81.979   10.895   92.319   9.6129 -10.34012 14.52957     ? 
1 1 1   14    4   44 o  100.324   6.7780   68.350   8.7287  ?    61.990   10.688   81.087   15.125   94.167   8.4621  106.481   10.590 -12.31359 13.55591     ? 
1 1 1   14    4   45 o   48.584   9.6665   18.168   6.5989  ?    20.058   9.0898   16.063   9.5952   51.245   13.157   45.922   14.166 5.322960 19.33307     ? 
1 1 1   14    4   46 o   26.946   8.0315  -1.2922   5.4619  ?    6.6158   7.8569  -8.6879   7.5982   33.208   12.678   20.685   9.8637 12.52379 16.06294     ? 
1 1 1   14    4   47 o   38.459   9.0638   10.168   6.2799  ?    17.579   8.3415   0.4723   9.5412   47.498   12.803   29.420   12.834 18.07802 18.12761     ? 
1 1 1   14    4   48 f   45.017   9.7549   16.310   6.4172  ?    16.461   8.4831   16.107   9.8118   45.403   13.164   44.631   14.400 0.7721138 19.50987     ? 
1 1 1   14    4   49 o   71.302   7.8598   39.065   7.2133  ?    37.643   11.056   40.119   9.5179   68.832   12.433   73.772   9.6188 -4.940010 15.71961     ? 
1 1 1   14    4   50 o   28.637   8.1384  -0.1888   5.5518  ?   -9.5419   7.4003   11.852   8.3965   19.328   9.3485   37.945   13.324 -18.61753 16.27677     ? 
1 1 1   14    4   51 f   33.063   8.6491   5.2082   5.7896  ?    16.203   8.8140  -3.1359   7.6785   43.011   13.624   23.116   10.659 19.89545 17.29816     ? 
1 1 1   14    5    0 o  373.996   8.7829  934.868   41.459  360.000  920.181   50.637  964.736   72.210  369.835   10.226  378.158   14.283 0.000000 0.000000  1.00 
1 1 1   14    5    1 o  820.893   8.7049  4530.29   95.843   50.800  4480.96  135.096  4580.29  135.993  816.389   12.337  825.398   12.284 -9.008118 17.40973  0.99 
1 1 1   14    5    2 o  234.101   5.3096  367.865   16.669  212.400  377.082   23.667  358.789   23.483  237.013   7.4445  231.189   7.5729 5.824097 10.61928  0.87 
1 1 1   14    5    3 o  341.172   5.9913  770.123   25.904  273.300  816.126   45.286  747.753   31.580  348.571   9.6861  333.773   7.0540 14.79797 11.98250  0.92 
1 1 1   14    5    4 o  168.149   5.6212  191.175   11.882   71.000  185.915   20.671  193.770   14.521  166.377   9.2627  169.921   6.3713 -3.543549 11.24235  0.86 
1 1 1   14    5    5 o  245.855   5.0295  404.643   16.409   63.700  413.041   25.225  398.481   21.605  248.046   7.5817  243.664   6.6107 4.381897 10.05900  0.93 
1 1 1   14    5    6 o  270.470   5.0908  488.521   18.286  228.500  508.575   28.137  473.858   24.059  275.236   7.6217  265.705   6.7509 9.530609 10.18158  0.90 
1 1 1   14    5    7 o  143.630   4.9494  136.969   9.4506   60.500  149.469   14.576  127.903   12.413  149.216   7.2829  138.043   6.7041 11.17366 9.898779  0.47 
1 1 1   14    5    8 o  600.387   7.1828  2421.81   57.837  181.700  2469.84   82.296  2374.94   81.302  606.272   10.120  594.502   10.196 11.76990 14.36569  0.98 
1 1 1   14    5    9 f  235.167   5.3922  371.333   17.005  223.600  362.313   24.009  380.412   24.089  232.298   7.7056  238.035   7.5449 -5.737061 10.78433  0.83 
1 1 1   14    5   10 o  338.396   4.9858  768.700   22.629   64.500  758.193   31.925  779.308   32.080  336.071   7.0822  340.721   7.0195 -4.650482 9.971557  0.83 
1 1 1   14    5   11 f  491.643   5.6655  1623.08   37.360  195.100  1617.00   52.787  1629.18   52.885  490.719   8.0199  492.566   8.0046 -1.846649 11.33104  0.96 
1 1 1   14    5   12 o  571.472   7.4962  2214.33   54.234  163.600  2254.77   66.822  2136.27   92.835  579.404   8.5983  563.541   12.282 15.86371 14.99249  0.98 
1 1 1   14    5   13 o  428.795   5.3851  1234.34   30.963   53.300  1276.58   44.096  1193.26   43.487  436.035   7.5397  421.555   7.6910 14.48016 10.77030  0.96 
1 1 1   14    5   14 o  138.581   6.0410  132.139   10.546  325.800  119.527   17.905  138.839   13.050  133.353   10.010  143.809   6.7652 -10.45654 12.08207  0.85 
1 1 1   14    5   15 o  634.755   7.4479  2709.61   63.409  294.300  2682.78   89.618  2736.52   89.730  631.601   10.579  637.911   10.487 -6.309875 14.89586  0.98 
1 1 1   14    5   16 o  126.764   4.9549  107.904   8.4241  221.900  109.629   11.948  106.198   11.879  127.772   6.9716  125.755   7.0427 2.017220 9.909749  0.18 
1 1 1   14    5   17 o  140.483   6.3267  133.853   11.611   48.200  138.398   14.965  126.981   18.404  143.542   7.7729  137.424   9.9844 6.117294 12.65332  0.90 
1 1 1   14    5   18 o   82.555   6.5469   45.783   7.2366  226.700   45.303   9.9186   46.330   10.582   82.097   9.0074   83.012   9.5035 -0.9148865 13.09388  0.79 
1 1 1   14    5   19 o  280.554   5.8967  525.013   21.051  206.500  541.819   36.270  516.477   25.850  283.817   9.5277  277.291   6.9503 6.525604 11.79332  0.95 
1 1 1   14    5   20 o  118.424   5.4901   94.189   8.6514  128.600   94.682   13.101   93.808   11.521  118.684   8.2298  118.164   7.2688 0.5195007 10.98025  0.88 
1 1 1   14    5   21 o  230.804   5.5258  358.037   17.105   26.900  357.364   24.349  358.694   24.035  230.586   7.8726  231.022   7.7564 -0.4361877 11.05164  0.82 
1 1 1   14    5   22 o   65.473   7.6160   29.578   6.4769  285.600   26.067   9.3581   32.807   8.9735   61.140   11.839   69.807   9.5838 -8.667397 15.23201  0.80 
1 1 1   14    5   23 o  202.711   4.8025  276.152   13.057   58.500  280.727   18.494  271.607   18.436  204.388   6.7462  201.035   6.8370 3.352814 9.604960  0.91 
1 1 1   14    5   24 o   24.940   7.4431  -1.0328   4.3853  ?   -4.3395   5.7808   3.4496   6.7304   20.252   9.3052   29.628   11.619 -9.376062 14.88613     ? 
1 1 1   14    5   25 o  105.607   5.7700   75.145   8.0514  ?    75.410   10.529   74.773   12.495  105.867   7.4145  105.348   8.8429 0.5198364 11.54002     ? 
1 1 1   14    5   26 o  325.772   5.0478  714.114   22.057  ?   712.419   31.232  715.801   31.154  325.383   7.1561  326.160   7.1213 -0.7767944 10.09569     ? 
1 1 1   14    5   27 o   95.662   6.9276   61.829   8.6513  ?    61.630   13.921   61.954   11.042   95.461   10.873   95.862   8.5879 -0.4014282 13.85521     ? 
1 1 1   14    5   28 o  159.000   5.6462  171.190   11.988  ?   156.431   17.220  185.069   16.699  152.273   8.4313  165.727   7.5122 -13.45430 11.29244     ? 
1 1 1   14    5   29 o  172.406   4.8823  200.257   11.290  ?   202.172   15.969  198.343   15.963  173.234   6.8728  171.578   6.9362 1.655655 9.764502     ? 
1 1 1   14    5   30 o  226.693   5.8514  343.159   16.868  ?   359.603   29.193  334.917   20.667  230.477   9.4433  222.909   6.9125 7.567825 11.70288     ? 
1 1 1   14    5   31 o   79.887   6.6056   43.441   6.9773  ?    52.903   10.028   34.561   9.7146   88.433   8.4541   71.341   10.152 17.09146 13.21130     ? 
1 1 1   14    5   32 o  132.038   6.5005  125.342   10.573  ?   140.059   13.125   98.140   17.844  144.076   6.7916  120.001   11.086 24.07500 13.00103     ? 
1 1 1   14    5   33 o  125.261   5.4688  106.740   9.0951  ?   110.543   12.163  101.917   13.698  127.895   7.0903  122.626   8.3283 5.268784 10.93766     ? 
1 1 1   14    5   34 o  113.587   5.1881   87.323   7.9009  ?    84.010   11.118   90.703   11.230  111.396   7.4410  115.778   7.2316 -4.382393 10.37614     ? 
1 1 1   14    5   35 o   52.560   7.5298   19.625   5.2015  ?    14.033   7.3743   25.162   7.3378   44.362   12.071   60.758   9.0041 -16.39604 15.05969     ? 
1 1 1   14    5   36 o  150.147   5.3755  153.179   10.728  ?   152.978   16.289  153.333   14.258  149.930   8.0998  150.365   7.0694 -0.4346466 10.75095     ? 
1 1 1   14    5   37 o   47.529   8.3740   16.601   5.3901  ?    12.516   8.0353   19.944   7.2678   42.165   12.956   52.894   10.613 -10.72900 16.74792     ? 
1 1 1   14    5   38 o  119.854   5.1990   97.768   8.3562  ?   100.396   11.863   95.181   11.772  121.469   7.2814  118.239   7.4229 3.230263 10.39801     ? 
1 1 1   14    5   39 o   28.507   8.0665   2.7382   4.8146  ?    5.3679   6.4222  -0.6362   7.2748   31.047   11.546   25.967   11.268 5.080240 16.13307     ? 
1 1 1   14    5   40 o   68.785   7.0068   31.917   6.3779  ?    26.018   8.3577   40.143   9.8688   61.304   10.164   76.266   9.6473 -14.96233 14.01364     ? 
1 1 1   14    5   41 o  171.195   5.0688  200.624   11.635  ?   194.155   16.440  207.115   16.468  168.376   7.2793  174.014   7.0556 -5.637878 10.13756     ? 
1 1 1   14    5   42 o   52.698   8.5599   20.991   6.0324  ?    15.609   9.4012   24.758   7.8651   45.902   13.998   59.494   9.8562 -13.59131 17.11971     ? 
1 1 1   14    5   43 o   52.956   8.9266   21.375   6.3264  ?    16.455   9.1703   25.844   8.7390   46.653   13.733   59.260   11.409 -12.60699 17.85328     ? 
1 1 1   14    5   44 o   81.452   6.2610   46.683   6.8220  ?    49.661   9.5545   43.587   9.7437   84.269   8.4531   78.635   9.2382 5.634880 12.52194     ? 
1 1 1   14    5   45 o   45.640   9.4010   15.219   6.4319  ?    8.6603   8.7884   22.785   9.4385   36.633   13.530   54.646   13.056 -18.01343 18.80194     ? 
1 1 1   14    5   46 o   19.510   6.4822  -5.8101   4.2272  ?   -3.4733   6.6135  -7.4242   5.4966   21.928   10.030   17.093   8.2144 4.835155 12.96443     ? 
1 1 1   14    5   47 o   39.934   9.8444   5.4290   7.6654  ?    24.647   12.220  -7.0405   9.8428   54.674   15.784   25.194   11.770 29.47993 19.68888     ? 
1 1 1   14    5   48 o   46.813   9.0494   18.355   6.0804  ?    12.145   9.5736   22.553   7.8720   39.597   14.194   54.028   11.229 -14.43057 18.09890     ? 
1 1 1   14    5   49 o   52.700   8.6878   23.376   6.4430  ?    13.118   9.7040   31.462   8.6162   40.265   14.306   65.135   9.8623 -24.87088 17.37568     ? 
1 1 1   14    5   50 o   32.579   8.8138   7.4812   5.3749  ?    9.0722   7.9431   6.1373   7.3000   34.444   12.835   30.713   12.083 3.731155 17.62761     ? 
1 1 1   14    5   51 o   48.105   9.8046   20.593   6.6072  ?    19.306   8.6549   22.390   10.229   46.890   13.201   49.321   14.500 -2.431236 19.60924     ? 
1 1 1   14    6    0 o  248.755   6.6397  417.173   22.074  180.000  429.722   31.222  404.631   31.214  252.532   9.2456  244.979   9.5322 0.000000 0.000000  0.98 
1 1 1   14    6    1 o  352.591   5.0037  834.484   23.664  329.000  834.958   33.482  834.011   33.450  352.691   7.0777  352.491   7.0749 0.2000122 10.00742  0.93 
1 1 1   14    6    2 o  429.580   5.5226  1244.48   30.825  353.500  1261.80   39.160  1216.29   49.978  433.585   6.7336  425.576   8.7554 8.008331 11.04530  0.94 
1 1 1   14    6    3 o   96.481   4.8398   62.383   6.2582   48.700   65.713   9.0474   59.328   8.6656   98.946   6.8171   94.015   6.8719 4.930847 9.679688  0.28 
1 1 1   14    6    4 o  569.298   6.5187  2173.02   49.253  225.000  2203.54   75.561  2150.47   64.948  572.707   9.8365  565.889   8.5567 6.817749 13.03739  0.98 
1 1 1   14    6    5 o  451.599   5.4457  1369.20   32.985  333.700  1375.10   46.804  1363.37   46.495  452.566   7.7103  450.632   7.6923 1.934418 10.89135  0.98 
1 1 1   14    6    6 o  271.287   5.1510  496.687   18.547  343.200  514.152   24.765  474.382   27.988  276.768   6.6712  265.806   7.8502 10.96228 10.30194  0.92 
1 1 1   14    6    7 o  203.600   4.6325  278.380   12.644  191.200  269.046   17.949  287.574   17.814  200.207   6.6838  206.993   6.4162 -6.786179 9.265020  0.78 
1 1 1   14    6    8 o  839.039   8.3118  4748.39   92.647  196.000  4844.88  123.512  4624.26  140.095  848.981   10.846  829.096   12.598 19.88501 16.62369  0.99 
1 1 1   14    6    9 o  519.343   6.2813  1818.64   43.279  119.500  1761.59   65.699  1862.37   57.523  512.056   9.5657  526.629   8.1436 -14.57330 12.56267  0.97 
1 1 1   14    6   10 o  632.814   6.4299  2689.94   54.575   58.700  2660.45   76.971  2719.74   77.393  629.325   9.1186  636.304   9.0680 -6.979431 12.85989  0.98 
1 1 1   14    6   11 o  171.660   4.6901  197.797   10.799  285.000  198.320   15.278  197.274   15.265  171.888   6.6267  171.433   6.6388 0.4543457 9.380114  0.39 
1 1 1   14    6   12 o   97.251   5.4072   62.611   6.9992   52.100   56.323   9.2301   71.119   10.737   91.589   7.5134  102.914   7.7781 -11.32477 10.81432  0.64 
1 1 1   14    6   13 o  257.387   4.7924  444.743   16.544   58.700  452.085   23.449  437.465   23.344  259.504   6.7368  255.270   6.8179 4.233780 9.584778  0.89 
1 1 1   14    6   14 o  381.867   5.1866  979.251   26.565   51.300  982.205   37.609  976.308   37.530  382.442   7.3315  381.292   7.3382 1.150116 10.37311  0.94 
1 1 1   14    6   15 o  246.454   5.5101  408.350   18.193  269.100  385.767   25.750  430.856   25.707  239.634   8.0114  253.275   7.5671 -13.64073 11.02014  0.96 
1 1 1   14    6   16 o  121.104   5.8759   98.617   9.5246  107.300  106.629   13.536   90.759   13.405  125.988   8.0099  116.220   8.5993 9.768181 11.75183  0.74 
1 1 1   14    6   17 o  270.126   4.8490  489.963   17.568  314.200  484.933   24.780  495.047   24.912  268.732   6.8747  271.521   6.8403 -2.789642 9.698033  0.94 
1 1 1   14    6   18 o  262.184   5.6089  462.048   19.712   56.800  482.797   27.949  441.512   27.805  268.053   7.7736  256.316   8.0876 11.73709 11.21774  0.88 
1 1 1   14    6   19 o  508.728   5.7914  1739.57   39.517  315.400  1757.31   56.031  1722.01   55.741  511.311   8.1700  506.145   8.2106 5.166260 11.58284  0.97 
1 1 1   14    6   20 o  184.068   4.8358  227.632   11.936   93.900  222.087   16.900  233.151   16.860  181.827   6.9296  186.309   6.7468 -4.482178 9.671535  0.61 
1 1 1   14    6   21 o  115.428   5.2759   89.721   8.1329  349.800   79.581   11.434  100.105   11.570  108.801   7.8351  122.054   7.0675 -13.25303 10.55172  0.89 
1 1 1   14    6   22 o  412.658   5.7719  1142.15   31.628  284.300  1167.78   48.507  1123.20   41.716  416.593   8.6809  408.722   7.6093 7.871674 11.54383  0.97 
1 1 1   14    6   23 o  187.826   5.2097  236.673   12.984  128.700  240.682   19.949  233.726   17.103  189.170   7.8620  186.482   6.8378 2.688614 10.41950  0.94 
1 1 1   14    6   24 o   87.431   7.0318   50.487   8.1581  ?    59.489   12.703   44.168   10.643   93.922   10.084   80.941   9.8030 12.98064 14.06356     ? 
1 1 1   14    6   25 f   84.707   6.5825   48.885   7.3770  ?    57.557   10.368   39.994   10.498   92.439   8.3624   76.975   10.168 15.46424 13.16504     ? 
1 1 1   14    6   26 o  169.682   6.1829  193.680   13.745  ?   196.042   21.989  192.166   17.608  170.437   9.6186  168.928   7.7713 1.509720 12.36574     ? 
1 1 1   14    6   27 o  109.968   6.9621   86.117   9.6545  ?    65.934   15.431   99.100   12.376   98.643   11.662  121.293   7.6073 -22.64946 13.92421     ? 
1 1 1   14    6   28 o  105.508   5.2490   75.298   7.4006  ?    69.078   10.593   81.228   10.344  101.209   7.8031  109.807   7.0230 -8.598335 10.49809     ? 
1 1 1   14    6   29 o  197.726   5.2194  264.839   13.696  ?   254.484   20.709  272.890   18.260  194.189   7.9509  201.262   6.7642 -7.073196 10.43889     ? 
1 1 1   14    6   30 o  256.622   5.9429  443.048   19.328  ?   451.817   33.463  438.658   23.677  258.189   9.6627  255.055   6.9211 3.133469 11.88572     ? 
1 1 1   14    6   31 o  213.583   4.8583  307.737   13.918  ?   306.844   19.733  308.620   19.632  213.269   6.8983  213.896   6.8428 -0.6265106 9.716539     ? 
1 1 1   14    6   32 o  126.734   5.5595  108.147   9.3397  ?   105.450   12.236  111.912   14.457  124.925   7.3023  128.543   8.3850 -3.617836 11.11899     ? 
1 1 1   14    6   33 o   83.056   5.7541   46.769   6.4078  ?    45.591   9.0998   47.928   9.0245   82.004   8.2732   84.109   7.9994 -2.104362 11.50811     ? 
1 1 1   14    6   34 o   81.557   5.7884   45.073   6.3172  ?    49.578   9.1301   40.937   8.7499   85.486   7.9627   77.629   8.4034 7.856628 11.57673     ? 
1 1 1   14    6   35 o   68.658   6.8012   32.579   6.1545  ?    30.048   9.4031   34.475   8.1403   66.160   10.596   71.155   8.5292 -4.995537 13.60249     ? 
1 1 1   14    6   36 o  104.022   5.4105   73.599   7.5418  ?    77.651   10.712   69.616   10.620  106.895   7.4711  101.149   7.8278 5.746330 10.82092     ? 
1 1 1   14    6   37 o  102.459   6.2842   72.390   8.5557  ?    62.139   12.227   82.226   11.976   95.130   9.5823  109.789   8.1328 -14.65886 12.56832     ? 
1 1 1   14    6   38 o   23.418   6.9883  -1.3910   4.1584  ?    3.8761   5.6945  -7.4088   6.0867   28.125   10.780   18.712   8.8964 9.412769 13.97664     ? 
1 1 1   14    6   39 o  128.018   6.2396  112.863   10.225  ?   113.818   12.733  111.129   17.158  129.232   7.3459  126.804   10.088 2.427750 12.47929     ? 
1 1 1   14    6   40 f   53.982   10.357   20.227   8.2551  ?    9.5665   11.026   33.824   12.452   40.312   15.102   67.653   14.176 -27.34053 20.71333     ? 
1 1 1   14    6   41 o  117.954   5.4377   95.681   8.6002  ?    94.654   12.278   96.670   12.050  117.290   7.8045  118.619   7.5738 -1.329483 10.87537     ? 
1 1 1   14    6   42 o   52.841   8.8455   21.298   6.4688  ?    13.292   9.7783   27.529   8.6261   43.090   14.401   62.592   10.275 -19.50186 17.69102     ? 
1 1 1   14    6   43 o   42.056   8.9882   13.308   5.5785  ?    10.489   8.4477   15.487   7.4286   38.678   13.377   45.433   12.009 -6.754719 17.97637     ? 
1 1 1   14    6   44 o   26.131   7.9014   0.4653   4.9463  ?    2.3133   7.1613  -1.2205   6.8401   28.006   11.617   24.255   10.713 3.750771 15.80281     ? 
1 1 1   14    6   45 f   60.671   8.2982   26.286   6.5493  ?    17.688   8.5608   38.420   10.170   48.044   12.978   73.298   10.344 -25.25400 16.59636     ? 
1 1 1   14    6   46 o  100.706   6.3628   71.910   8.4308  ?    72.904   13.286   71.240   10.908  100.738   9.8329  100.675   8.0781 0.6247711E-01 12.72562     ? 
1 1 1   14    6   47 f   54.497   8.0921   23.697   6.0574  ?    10.343   8.7749   35.853   8.3722   37.959   13.591   71.035   8.7870 -33.07573 16.18418     ? 
1 1 1   14    6   48 o   35.143   8.8555   9.2136   5.2698  ?    8.5130   7.6726   9.8393   7.2505   34.378   12.651   35.907   12.394 -1.529068 17.71096     ? 
1 1 1   14    6   49 o   32.725   8.7584   7.2806   5.3196  ?    9.2640   7.6093   5.3847   7.4396   35.044   12.644   30.407   12.123 4.636839 17.51671     ? 
1 1 1   14    6   50 o   33.672   8.9954   8.2866   5.7509  ?    4.4007   8.8232   11.157   7.5829   30.341   12.762   37.003   12.681 -6.661900 17.99072     ? 
1 1 1   14    6   51 o   35.967   9.5697   11.092   6.3414  ?    12.987   8.7639   9.0098   9.1874   38.091   13.588   33.842   13.479 4.248783 19.13938     ? 
1 1 1   14    7    0 o  298.818   6.8376  601.274   27.338   0.0000  591.041   38.651  611.517   38.671  296.256   9.7507  301.380   9.5884 -0.000000 0.000000  0.32 
1 1 1   14    7    1 o  165.978   4.5758  184.905   10.186  100.500  188.283   14.425  181.547   14.385  167.491   6.4211  164.465   6.5209 3.025375 9.151611  0.95 
1 1 1   14    7    2 o  568.168   6.2121  2161.19   45.878  304.500  2140.46   57.975  2195.92   75.040  564.634   7.6551  571.703   9.7858 -7.069031 12.42425  0.95 
1 1 1   14    7    3 o  293.247   4.8064  577.203   18.904  158.900  578.820   26.892  575.622   26.580  293.652   6.8275  292.842   6.7669 0.8101807 9.612826  0.91 
1 1 1   14    7    4 o  302.164   5.2220  610.529   20.941   47.100  629.285   32.246  596.850   27.539  306.140   7.8529  298.187   6.8854 7.953369 10.44395  0.93 
1 1 1   14    7    5 o   93.797   4.9948   59.282   6.2601  219.300   55.275   9.0423   62.970   8.6753   90.737   7.4297   96.857   6.6777 -6.120125 9.989599  0.82 
1 1 1   14    7    6 o  502.897   5.7043  1697.96   38.474  262.200  1730.54   54.793  1666.27   54.035  507.656   8.0470  498.138   8.0873 9.518524 11.40868  0.96 
1 1 1   14    7    7 o  344.431   5.0107  796.572   23.141   1.9000  773.739   32.740  819.367   32.713  339.493   7.1900  349.370   6.9809 -9.876953 10.02142  0.67 
1 1 1   14    7    8 o  578.335   6.1140  2246.43   47.427  190.900  2243.59   67.212  2249.25   66.932  577.968   8.6699  578.702   8.6230 -0.7335205 12.22797  0.96 
1 1 1   14    7    9 o  706.351   7.3858  3345.61   69.221  285.400  3405.35  106.396  3301.77   91.149  711.699   11.146  701.003   9.6941 10.69666 14.77161  0.98 
1 1 1   14    7   10 o  122.310   5.0941  102.237   7.9975  157.700   93.922   13.114  107.160   10.091  118.259   8.2674  126.361   5.9540 -8.102173 10.18823  0.28 
1 1 1   14    7   11 o  232.057   5.0588  360.268   15.611  251.400  370.980   23.836  352.222   20.657  235.053   7.5603  229.062   6.7236 5.990936 10.11750  0.93 
1 1 1   14    7   12 o  227.803   4.7141  348.371   14.404  122.200  350.596   20.413  346.165   20.327  228.527   6.6597  227.078   6.6737 1.449234 9.428125  0.93 
1 1 1   14    7   13 o  361.583   5.0987  877.958   24.728   96.700  878.329   34.982  877.588   34.961  361.660   7.2113  361.507   7.2101 0.1525574 10.19749  0.95 
1 1 1   14    7   14 o  156.531   4.7638  164.563   9.9976   27.500  158.932   14.134  170.203   14.144  153.847   6.8493  159.215   6.6229 -5.368210 9.527630  0.81 
1 1 1   14    7   15 o  354.888   5.4885  842.796   25.877  339.100  823.875   34.134  868.362   39.678  350.257   7.2657  359.520   8.2282 -9.262665 10.97699  0.91 
1 1 1   14    7   16 f  433.423   5.8666  1264.34   33.736  151.300  1247.03   51.465  1277.38   44.672  430.757   8.9075  436.089   7.6372 -5.332672 11.73328  0.97 
1 1 1   14    7   17 o  408.601   5.7629  1124.50   31.240  120.900  1104.40   47.612  1139.70   41.396  405.323   8.7577  411.879   7.4932 -6.556396 11.52587  0.93 
1 1 1   14    7   18 o  374.832   5.6045  942.547   27.887   18.600  932.530   36.794  956.069   42.749  372.551   7.3632  377.113   8.4514 -4.562805 11.20903  0.97 
1 1 1   14    7   19 o  432.177   6.7094  1270.26   36.654  155.100  1299.22   45.150  1214.29   62.773  439.709   7.6554  424.644   11.021 15.06512 13.41890  0.82 
1 1 1   14    7   20 o  238.672   4.8210  382.759   15.430   13.500  373.761   21.834  391.736   21.809  235.864   6.9016  241.480   6.7333 -5.615341 9.642091  0.87 
1 1 1   14    7   21 o  186.348   4.7989  233.366   11.994  318.400  231.298   17.007  235.411   16.917  185.524   6.8346  187.171   6.7383 -1.647690 9.597757  0.65 
1 1 1   14    7   22 o   52.979   7.7746   19.575   5.3311  338.900   18.956   7.2494   20.303   7.8670   52.085   10.734   53.874   11.250 -1.789894 15.54920  0.73 
1 1 1   14    7   23 o   50.105   8.2376   16.890   5.8795  ?    27.275   8.6005   7.7788   8.0559   63.607   10.081   36.604   13.031 27.00310 16.47523     ? 
1 1 1   14    7   24 o  218.643   5.5680  321.808   16.328  ?   326.284   23.121  317.354   23.062  220.165   7.8294  217.122   7.9191 3.043076 11.13606     ? 
1 1 1   14    7   25 o  109.293   5.5784   79.771   8.1296  ?    68.723   11.000   93.069   12.068  101.010   8.1189  117.576   7.6524 -16.56640 11.15689     ? 
1 1 1   14    7   26 o  263.456   6.2365  463.953   21.744  ?   444.103   28.262  492.745   34.038  256.710   8.2079  270.202   9.3919 -13.49139 12.47303     ? 
1 1 1   14    7   27 o   71.134   6.1423   34.526   5.7830  ?    28.529   8.2667   40.272   8.0929   64.976   9.4855   77.293   7.8062 -12.31705 12.28456     ? 
1 1 1   14    7   28 o   53.989   7.7010   21.301   5.3997  ?    13.388   8.0770   27.695   7.2606   43.935   12.875   64.042   8.4524 -20.10734 15.40194     ? 
1 1 1   14    7   29 o   71.177   6.0351   34.313   5.7460  ?    31.629   8.1660   36.945   8.0868   68.390   8.9020   73.964   8.1514 -5.573647 12.07026     ? 
1 1 1   14    7   30 o  100.759   5.8532   68.861   7.7864  ?    67.426   12.061   69.887   10.196   99.779   9.0121  101.739   7.4715 -1.959770 11.70647     ? 
1 1 1   14    7   31 o  144.481   6.0590  142.686   11.077  ?   137.168   18.945  145.552   13.654  142.102   9.9398  146.860   6.9318 -4.758865 12.11809     ? 
1 1 1   14    7   32 o  166.514   5.2670  187.658   11.667  ?   186.267   17.627  188.743   15.565  165.874   7.9227  167.155   6.9424 -1.280960 10.53409     ? 
1 1 1   14    7   33 o   87.262   6.5854   51.700   7.6984  ?    48.434   10.631   55.302   11.163   84.359   9.3955   90.165   9.2301 -5.805679 13.17082     ? 
1 1 1   14    7   34 o  116.814   5.5719   93.613   8.5834  ?    86.538   13.108   98.923   11.357  112.761   8.6665  120.867   7.0055 -8.105789 11.14386     ? 
1 1 1   14    7   35 f   66.101   6.7137   30.746   5.6944  ?    24.997   8.2424   35.996   7.8764   59.458   10.730   72.745   8.0723 -13.28730 13.42748     ? 
1 1 1   14    7   36 o   30.232   7.3821   4.2878   4.1679  ?   -1.7876   5.9253   10.238   5.8639   22.431   9.9361   38.034   10.920 -15.60371 14.76417     ? 
1 1 1   14    7   37 o   40.232   8.4874   11.358   4.9780  ?    13.668   7.1177   9.1469   6.9647   43.606   11.857   36.858   12.147 6.748287 16.97476     ? 
1 1 1   14    7   38 o   50.966   10.031   19.545   7.0286  ?    15.899   11.923   21.487   8.7012   47.579   15.903   54.352   12.231 -6.772865 20.06220     ? 
1 1 1   14    7   39 o  142.417   5.5038  138.208   10.437  ?   136.112   13.903  140.915   15.800  141.325   7.3344  143.510   8.2080 -2.184448 11.00751     ? 
1 1 1   14    7   40 o   55.503   8.5664   22.613   6.1662  ?    23.284   8.2547   21.767   9.2747   56.713   11.249   54.293   12.923 2.419464 17.13272     ? 
1 1 1   14    7   41 o   36.536   8.9903   7.3968   5.6156  ?    14.435   8.8172   2.5940   7.2839   44.302   13.565   28.769   11.802 15.53309 17.98059     ? 
1 1 1   14    7   42 o   41.566   8.3090   12.477   5.0502  ?    7.6821   7.0458   17.544   7.2423   34.356   12.192   48.776   11.293 -14.42015 16.61797     ? 
1 1 1   14    7   43 o   49.730   9.5053   19.057   6.3214  ?    18.085   10.774   19.567   7.8064   48.337   15.027   51.123   11.645 -2.786476 19.01056     ? 
1 1 1   14    7   44 o   89.974   6.7388   57.435   8.0818  ?    51.889   11.642   62.593   11.228   85.455   10.157   94.493   8.8588 -9.038681 13.47769     ? 
1 1 1   14    7   45 o   46.073   9.5384   16.510   6.2497  ?    17.095   8.2494   15.723   9.5748   47.100   12.747   45.046   14.193 2.054104 19.07672     ? 
1 1 1   14    7   46 o   23.769   6.9698  -6.5983   4.2964  ?    7.8638   7.0173 -15.2701   5.4339   33.935   12.154   13.603   6.8265 20.33229 13.93953     ? 
1 1 1   14    7   47 o   35.526   8.7638   8.4891   5.3151  ?    13.139   7.8434   4.5410   7.2277   41.121   12.828   29.931   11.944 11.19018 17.52752     ? 
1 1 1   14    7   48 o   94.697   6.1098   65.148   7.6950  ?    74.847   10.952   55.693   10.814  102.190   7.9906   87.205   9.2451 14.98466 12.21969     ? 
1 1 1   14    7   49 o   54.522   8.6022   24.207   6.1357  ?    26.141   8.7667   22.349   8.5904   56.962   11.860   52.083   12.463 4.878590 17.20438     ? 
1 1 1   14    7   50 o   21.925   7.2204  -4.1254   5.1246  ?   -5.6985   8.0303  -3.0446   6.6562   22.237   10.466   21.612   9.9503 0.6252060 14.44079     ? 
1 1 1   14    7   51 o   24.933   7.8555   0.7360   5.2234  ?   -0.0040   8.4212   1.1988   6.6593   25.546   11.539   24.320   10.662 1.225080 15.71104     ? 
1 1 1   14    8    0 o  308.849   6.9026  642.271   28.527  180.000  632.603   40.374  651.909   40.313  306.510   9.8434  311.187   9.6794 -0.000000 0.000000  0.95 
1 1 1   14    8    1 o  301.355   5.2110  604.623   20.857  340.500  644.584   32.211  575.774   27.369  309.841   7.7508  292.869   6.9673 16.97150 10.42203  0.90 
1 1 1   14    8    2 o  624.879   6.8585  2619.93   56.928  232.300  2598.16   75.297  2648.98   86.977  621.930   9.0264  627.829   10.329 -5.899170 13.71694  0.98 
1 1 1   14    8    3 f  490.062   6.1020  1619.09   39.721  251.300  1660.37   53.012  1566.25   59.980  497.265   7.9480  482.860   9.2611 14.40521 12.20405  0.97 
1 1 1   14    8    4 f  135.171   5.4154  123.265   9.7702  132.400  111.843   14.033  134.009   13.611  129.056   8.1070  141.287   7.1822 -12.23082 10.83081  0.93 
1 1 1   14    8    5 o  347.185   5.4087  808.675   24.982  357.300  804.378   33.229  814.261   37.886  346.150   7.1570  348.221   8.1114 -2.070313 10.81742  0.79 
1 1 1   14    8    6 o  532.349   6.3500  1912.08   44.905  206.600  1970.54   60.037  1837.84   67.656  541.692   8.2631  523.007   9.6443 18.68475 12.70003  0.90 
1 1 1   14    8    7 o  798.933   8.0023  4286.90   84.908  116.400  4257.96  112.284  4325.54  129.758  795.927   10.518  801.939   12.063 -6.012268 16.00457  0.99 
1 1 1   14    8    8 o  243.086   4.7662  396.220   15.495   61.800  439.671   22.328  355.857   21.520  255.935   6.5042  230.237   6.9685 25.69774 9.532333  0.84 
1 1 1   14    8    9 o  691.169   7.2857  3203.25   66.810  332.900  3262.22  102.732  3160.03   87.949  696.562   10.996  685.777   9.5615 10.78461 14.57143  0.98 
1 1 1   14    8   10 o  272.367   5.2332  501.439   18.850  261.800  476.711   28.794  519.984   24.936  266.422   8.0575  278.313   6.6798 -11.89163 10.46630  0.96 
1 1 1   14    8   11 o  397.339   5.2493  1060.21   27.976  280.400  1055.55   39.570  1064.87   39.559  396.465   7.4411  398.214   7.4063 -1.749084 10.49869  0.96 
1 1 1   14    8   12 o  168.110   5.0472  189.911   11.277   8.2000  188.793   17.117  190.768   14.991  167.657   7.6115  168.562   6.6305 -0.9046936 10.09442  0.88 
1 1 1   14    8   13 o  209.754   4.6966  295.419   13.213  287.300  291.859   18.689  298.977   18.683  208.489   6.6829  211.019   6.6008 -2.529938 9.393167  0.84 
1 1 1   14    8   14 o  200.175   4.7177  269.038   12.667  200.100  268.753   17.890  269.325   17.937  200.069   6.6665  200.282   6.6771 -0.2126617 9.435375  0.87 
1 1 1   14    8   15 o  290.336   4.8847  566.044   19.022   10.800  560.679   26.848  571.451   26.954  288.953   6.9273  291.718   6.8886 -2.764801 9.769359  0.90 
1 1 1   14    8   16 o  160.113   5.1590  170.270   10.977  159.600  186.141   16.963  158.834   14.399  166.448   7.5980  153.777   6.9809 12.67140 10.31809  0.58 
1 1 1   14    8   17 o  208.366   5.1596  291.487   14.243  258.600  293.029   21.956  290.366   18.715  208.812   7.8390  207.919   6.7109 0.8933105 10.31923  0.91 
1 1 1   14    8   18 f  200.048   5.1436  269.144   13.691  215.600  271.104   18.277  266.639   20.665  200.902   6.7827  199.195   7.7344 1.707352 10.28720  0.86 
1 1 1   14    8   19 o  363.774   5.5839  891.802   26.936  208.900  905.272   35.660  873.908   41.102  367.047   7.2433  360.501   8.5003 6.545837 11.16781  0.86 
1 1 1   14    8   20 o  158.489   5.2347  168.299   11.019  152.900  172.726   16.901  165.028   14.531  160.272   7.8621  156.707   6.9134 3.565201 10.46941  0.62 
1 1 1   14    8   21 o  690.347   6.8105  3209.40   63.062  107.200  3227.92   89.353  3191.01   89.013  692.334   9.6221  688.360   9.6408 3.974792 13.62093  0.98 
1 1 1   14    8   22 o  237.718   5.2273  379.700   16.513  ?   377.744   21.889  382.284   25.157  237.051   6.8843  238.385   7.8679 -1.334396 10.45453     ? 
1 1 1   14    8   23 f  287.535   5.6936  556.561   21.958  ?   563.399   31.133  549.792   30.974  289.296   8.0233  285.774   8.0806 3.522644 11.38723     ? 
1 1 1   14    8   24 o  176.818   5.5733  210.683   13.207  ?   203.194   18.812  217.962   18.547  173.699   8.0743  179.936   7.6847 -6.237106 11.14665     ? 
1 1 1   14    8   25 o   77.386   9.5723   43.840   8.3766  ?    36.526   16.099   46.555   9.8091   71.679   17.002   83.093   8.8012 -11.41431 19.14458     ? 
1 1 1   14    8   26 o   82.275   6.2336   46.551   6.7213  ?    40.671   10.265   50.963   8.8928   77.576   9.8649   86.973   7.6231 -9.396477 12.46711     ? 
1 1 1   14    8   27 f   82.613   6.4003   46.171   7.0788  ?    49.514   10.026   42.849   9.9959   85.619   8.7303   79.607   9.3615 6.012886 12.80065     ? 
1 1 1   14    8   28 o   63.143   6.4282   26.998   5.4356  ?    25.423   7.7224   28.544   7.6523   61.298   9.3925   64.988   8.7788 -3.689281 12.85640     ? 
1 1 1   14    8   29 o  153.513   5.5484  159.395   11.409  ?   152.011   16.286  166.510   15.987  149.982   8.0954  157.044   7.5896 -7.062088 11.09673     ? 
1 1 1   14    8   30 o  111.179   5.1642   83.632   7.6831  ?    79.803   11.079   87.180   10.664  108.691   7.5996  113.667   6.9945 -4.975555 10.32844     ? 
1 1 1   14    8   31 o   29.756   8.0590   2.3868   4.4852  ?    8.4386   7.7083  -0.7109   5.5149   36.828   12.776   22.684   9.8269 14.14374 16.11806     ? 
1 1 1   14    8   32 o  105.049   5.3049   74.721   7.4654  ?    70.274   10.535   79.207   10.580  101.882   7.7093  108.217   7.2892 -6.335236 10.60971     ? 
1 1 1   14    8   33 o   69.520   6.8072   33.064   6.2649  ?    33.641   8.2672   32.286   9.6017   70.334   8.7633   68.705   10.419 1.628189 13.61448     ? 
1 1 1   14    8   34 o  105.048   5.2823   74.865   7.4423  ?    76.095   10.580   73.660   10.471  105.906   7.4480  104.190   7.4927 1.715538 10.56466     ? 
1 1 1   14    8   35 o  126.128   5.1563  108.352   8.6951  ?   100.291   12.447  116.036   12.152  121.456   7.6402  130.801   6.9266 -9.344490 10.31263     ? 
1 1 1   14    8   36 o   33.903   8.4045   7.0807   4.7931  ?    9.0454   6.6814   4.9973   6.8800   36.539   11.891   31.267   11.881 5.272512 16.80909     ? 
1 1 1   14    8   37 o  123.608   5.2333  104.535   8.6327  ?    93.855   12.323  114.826   12.097  117.266   7.8348  129.950   6.9402 -12.68418 10.46663     ? 
1 1 1   14    8   38 o   64.173   8.0367   28.973   6.4714  ?    29.810   10.848   28.510   8.0631   63.994   13.080   64.352   9.3415 -0.3578033 16.07347     ? 
1 1 1   14    8   39 o  132.518   6.6735  122.422   11.594  ?   114.680   18.083  127.826   15.108  128.483   10.493  136.553   8.2486 -8.070557 13.34701     ? 
1 1 1   14    8   40 o  113.323   6.6861   88.230   10.091  ?    80.597   13.336   98.456   15.435  107.753   9.2269  118.893   9.6789 -11.13983 13.37228     ? 
1 1 1   14    8   41 o  104.378   6.7681   76.408   9.4169  ?    67.954   13.450   84.537   13.189   98.414   10.189  110.341   8.9113 -11.92697 13.53627     ? 
1 1 1   14    8   42 o   27.581   8.1142   1.0147   4.9376  ?    5.2583   7.9259  -1.6767   6.3120   32.196   12.614   22.966   10.210 9.229433 16.22848     ? 
1 1 1   14    8   43 o   59.296   8.3789   25.631   6.3240  ?    29.861   10.126   22.925   8.0974   63.022   12.420   55.569   11.250 7.453720 16.75785     ? 
1 1 1   14    8   44 o   28.767   8.0364   3.5562   4.7280  ?    0.3959   6.9795   6.2364   6.4274   25.900   11.137   31.635   11.589 -5.734922 16.07281     ? 
1 1 1   14    8   45 o   68.239   7.8849   34.890   6.9160  ?    38.877   9.3877   30.159   10.228   73.764   9.4883   62.715   12.596 11.04967 15.76973     ? 
1 1 1   14    8   46 o   30.248   8.3547   3.2380   5.1983  ?    9.6528   7.8690  -1.7292   6.9244   36.726   12.899   23.770   10.622 12.95622 16.70946     ? 
1 1 1   14    8   47 o   95.894   5.8948   65.767   7.5757  ?    66.867   10.975   64.766   10.470   96.560   8.4737   95.229   8.1972 1.330269 11.78969     ? 
1 1 1   14    8   48 o   48.623   8.6585   19.060   5.6464  ?    18.349   8.0520   19.748   7.9202   47.572   12.468   49.673   12.018 -2.101517 17.31700     ? 
1 1 1   14    8   49 o   46.989   9.1892   18.785   6.0538  ?    21.857   8.5695   15.726   8.5531   51.169   12.576   42.808   13.402 8.360344 18.37837     ? 
1 1 1   14    8   50 o   34.045   9.0387   8.5100   5.7971  ?    4.3248   8.0564   13.004   8.3480   29.223   12.238   38.868   13.305 -9.644365 18.07747     ? 
1 1 1   14    9    0 o  1142.76   16.895  8812.16  243.513  360.000  8798.77  297.788  8839.19  423.065  1142.78   19.440  1142.73   27.638 0.000000 0.000000  1.00 
1 1 1   14    9    1 f  746.956   8.1953  3751.80   82.107  189.600  3732.54  115.964  3771.16  116.271  745.032   11.604  748.881   11.575 -3.849487 16.39061  0.99 
1 1 1   14    9    2 o  266.587   5.7097  466.665   19.455  316.400  444.111   23.845  511.573   33.647  257.212   6.9116  275.962   9.0902 -18.74942 11.41932  0.78 
1 1 1   14    9    3 o  223.934   4.6597  336.351   13.990  355.500  350.775   20.067  322.714   19.513  228.602   6.5447  219.265   6.6347 9.336945 9.319437  0.65 
1 1 1   14    9    4 o  245.646   4.7051  404.692   15.493  157.000  425.708   22.245  384.895   21.590  251.837   6.5854  239.456   6.7220 12.38042 9.410291  0.80 
1 1 1   14    9    5 o  723.447   7.4938  3513.82   72.014  264.600  3487.95   95.274  3548.30  109.990  720.456   9.8592  726.438   11.288 -5.982056 14.98766  0.98 
1 1 1   14    9    6 o  527.716   5.8363  1870.26   41.310   45.000  1874.34   58.665  1866.25   58.180  528.285   8.2791  527.147   8.2285 1.137512 11.67268  0.98 
1 1 1   14    9    7 o  139.076   5.1003  129.168   9.4808  331.700  121.984   12.771  137.987   14.150  134.794   7.0637  143.357   7.3590 -8.563080 10.20058  0.70 
1 1 1   14    9    8 o  838.589   8.2810  4724.74   92.219  305.200  4689.02  121.900  4772.54  141.012  835.063   10.883  842.115   12.484 -7.052612 16.56202  0.99 
1 1 1   14    9    9 o  533.739   6.3342  1911.78   44.930   11.200  1896.63   59.521  1931.85   68.501  531.351   8.3516  536.127   9.5258 -4.775818 12.66848  0.97 
1 1 1   14    9   10 o  367.508   5.5407  909.333   26.991  187.300  892.947   41.270  921.581   35.681  364.562   8.4399  370.454   7.1808 -5.891754 11.08135  0.92 
1 1 1   14    9   11 o  439.138   5.4268  1295.27   31.962   54.500  1273.86   45.080  1316.92   45.325  435.484   7.7176  442.791   7.6316 -7.306793 10.85367  0.97 
1 1 1   14    9   12 o  276.204   5.8427  507.747   20.502   50.300  527.356   35.496  497.932   25.115  280.092   9.4484  272.315   6.8759 7.777802 11.68548  0.92 
1 1 1   14    9   13 o  471.451   6.0113  1492.20   37.645  331.800  1502.22   57.460  1484.67   49.828  472.776   9.0612  470.127   7.9019 2.648895 12.02269  0.91 
1 1 1   14    9   14 o  144.457   4.8428  140.150   9.3815  119.700  140.785   13.149  139.491   13.389  144.793   6.7704  144.122   6.9263 0.6716003 9.685665  0.39 
1 1 1   14    9   15 o  126.969   5.2859  108.830   8.9137   0.5000  104.302   13.428  112.396   11.918  124.579   8.0362  129.359   6.8689 -4.780113 10.57179  0.73 
1 1 1   14    9   16 o  306.364   5.3011  630.073   21.585  354.000  626.346   28.616  634.993   32.877  305.352   6.9869  307.376   7.9744 -2.023743 10.60230  0.88 
1 1 1   14    9   17 o  473.802   6.0582  1506.73   38.088  312.800  1526.46   58.463  1492.18   50.204  476.410   9.1490  471.194   7.9436 5.216003 12.11634  0.98 
1 1 1   14    9   18 o  395.324   6.9044  1049.98   36.244  166.600  1038.79   47.867  1065.01   55.487  392.957   9.0817  397.692   10.402 -4.735016 13.80870  0.95 
1 1 1   14    9   19 o   48.420   8.3647   16.123   5.3218   7.3000   14.452   6.9050   18.567   8.3520   45.413   11.364   51.428   12.278 -6.015587 16.72943  0.89 
1 1 1   14    9   20 o  179.196   6.0543  222.934   13.554  339.900  236.776   16.706  196.267   23.188  187.713   6.6351  170.680   10.129 17.03342 12.10856  0.90 
1 1 1   14    9   21 o  187.959   5.1809  237.599   12.951  ?   237.877   17.239  237.239   19.623  188.118   6.8322  187.801   7.7902 0.3170624 10.36180     ? 
1 1 1   14    9   22 o  324.921   6.1162  711.369   25.241  ?   711.952   31.066  710.237   43.297  325.343   7.1189  324.499   9.9476 0.8442688 12.23246     ? 
1 1 1   14    9   23 o  266.350   5.2118  473.391   18.477  ?   447.035   24.402  508.809   28.287  257.772   7.0576  274.927   7.6709 -17.15527 10.42368     ? 
1 1 1   14    9   24 o  142.800   5.3500  137.115   10.147  ?   138.582   15.509  136.017   13.417  143.429   8.0614  142.171   7.0359 1.257996 10.70004     ? 
1 1 1   14    9   25 o  418.863   6.6247  1191.49   35.083  ?   1163.53   60.375  1205.75   43.108  414.649   10.856  423.077   7.5964 -8.427185 13.24945     ? 
1 1 1   14    9   26 o  115.929   6.0510   88.020   9.0152  ?   100.091   15.502   81.852   11.082  121.666   9.4997  110.193   7.4976 11.47243 12.10199     ? 
1 1 1   14    9   27 o   52.112   7.3358   18.803   5.0214  ?    23.324   7.2356   14.603   6.9744   58.730   9.1851   45.494   11.441 13.23616 14.67164     ? 
1 1 1   14    9   28 o  119.399   5.5399   95.590   8.8116  ?    90.877   11.684  101.805   13.418  116.044   7.5068  122.755   8.1492 -6.710915 11.07978     ? 
1 1 1   14    9   29 o   29.334   6.7607   1.9467   3.9640  ?    11.765   5.8256  -6.5191   5.4095   40.844   10.557   17.824   8.4487 23.02010 13.52148     ? 
1 1 1   14    9   30 o  134.119   5.2831  121.340   9.4440  ?   119.767   12.629  123.336   14.225  133.187   7.0691  135.051   7.8530 -1.864136 10.56610     ? 
1 1 1   14    9   31 o   98.232   5.8734   65.167   7.6179  ?    66.752   11.931   64.076   9.8983   99.150   8.9711   97.314   7.5833 1.836021 11.74682     ? 
1 1 1   14    9   32 o   74.802   6.0360   38.043   6.0458  ?    35.646   8.5707   40.417   8.5295   72.422   8.8232   77.182   8.2392 -4.760391 12.07198     ? 
1 1 1   14    9   33 o   28.888   8.0802   3.1035   4.7243  ?    5.1529   6.3622   0.5844   7.0536   30.910   11.493   26.866   11.361 4.043642 16.16050     ? 
1 1 1   14    9   34 o  124.962   5.1349  105.955   8.5981  ?   105.891   12.436  106.013   11.901  124.894   7.4236  125.031   7.0964 -0.1371841 10.26979     ? 
1 1 1   14    9   35 o   51.424   7.7424   19.069   5.1806  ?    16.096   7.4460   21.858   7.2125   47.260   11.786   55.589   10.043 -8.328686 15.48471     ? 
1 1 1   14    9   36 o   79.339   6.0769   43.479   6.3950  ?    37.200   9.2183   49.305   8.8789   73.623   9.3350   85.055   7.7828 -11.43272 12.15380     ? 
1 1 1   14    9   37 o   41.190   8.6811   12.121   5.1590  ?    12.566   7.2541   11.666   7.3386   41.839   12.185   40.542   12.368 1.296391 17.36220     ? 
1 1 1   14    9   38 o   92.518   6.1195   57.976   7.5423  ?    50.022   10.089   68.052   11.356   85.375   8.8103   99.660   8.4953 -14.28458 12.23894     ? 
1 1 1   14    9   39 o  137.495   5.8492  130.191   10.769  ?   125.746   15.508  134.330   14.965  135.105   8.5579  139.884   7.9760 -4.778809 11.69849     ? 
1 1 1   14    9   40 o   54.165   9.2899   23.865   6.9673  ?    11.971   11.999   29.916   8.5578   42.894   15.816   65.435   9.7504 -22.54122 18.57971     ? 
1 1 1   14    9   41 o   86.575   6.9297   52.596   8.0381  ?    55.110   11.340   50.057   11.395   88.760   9.5256   84.390   10.067 4.370064 13.85934     ? 
1 1 1   14    9   42 o   32.367   7.6355   2.5550   4.8850  ?    15.386   7.5261  -6.7857   6.4214   45.188   12.153   19.545   9.2472 25.64273 15.27096     ? 
1 1 1   14    9   43 f   44.281   8.4434   12.590   5.7053  ?    25.678   9.0160   3.8489   7.3682   58.662   11.866   29.900   12.015 28.76161 16.88679     ? 
1 1 1   14    9   44 o   51.121   8.4113   19.327   5.6263  ?    23.797   8.7147   16.132   7.3675   56.129   11.943   46.114   11.848 10.01443 16.82256     ? 
1 1 1   14    9   45 o   46.534   9.3202   17.025   6.1124  ?    15.099   9.0138   18.664   8.3168   44.017   13.755   49.051   12.580 -5.033630 18.64041     ? 
1 1 1   14    9   46 o   22.525   6.7378  -3.5321   4.4098  ?  -17.5461   7.1515   5.0655   5.6015   16.233   8.0992   28.817   10.770 -12.58402 13.47567     ? 
1 1 1   14    9   47 o   18.834   6.2663  -8.4763   4.0798  ?    0.2766   6.4603 -14.2828   5.2617   24.219   10.563   13.450   6.7451 10.76932 12.53261     ? 
1 1 1   14    9   48 o   26.219   7.7488   1.4239   4.8777  ?   -3.9516   7.2012   5.9808   6.6302   22.128   10.245   30.310   11.628 -8.181778 15.49758     ? 
1 1 1   14    9   49 o   54.729   8.8444   24.955   6.3848  ?    21.031   9.0638   28.820   8.9955   49.569   13.339   59.890   11.617 -10.32131 17.68878     ? 
1 1 1   14    9   50 o   53.940   8.8743   25.767   6.3560  ?    21.002   9.3483   29.863   8.6677   47.622   13.822   60.259   11.134 -12.63711 17.74870     ? 
1 1 1   14   10    0 o  138.823   6.7360  131.177   12.406  180.000  129.385   17.476  132.998   17.616  137.848   9.5572  139.799   9.4949 0.000000 0.000000  1.00 
1 1 1   14   10    1 o  625.897   7.5437  2637.30   57.275  205.600  2642.31   67.856  2624.90  106.811  627.255   8.0653  624.539   12.751 2.716248 15.08733  0.97 
1 1 1   14   10    2 o  250.697   5.8362  425.674   18.519  242.400  433.146   22.807  411.214   31.728  254.016   6.6939  247.378   9.5623 6.638062 11.67244  0.63 
1 1 1   14   10    3 o  572.454   7.3695  2168.85   53.367  125.100  2103.67   64.932  2304.55   93.684  559.614   8.6506  585.294   11.933 -25.68042 14.73907  0.98 
1 1 1   14   10    4 o  355.826   6.1978  851.408   27.961  173.300  853.148   34.356  847.994   48.120  356.464   7.1857  355.187   10.100 1.276855 12.39569  0.90 
1 1 1   14   10    5 o  233.310   5.0663  364.509   15.741  102.000  357.621   20.952  373.436   23.851  230.801   6.7682  235.819   7.5405 -5.018402 10.13251  0.93 
1 1 1   14   10    6 o  300.984   5.2635  609.244   21.056  105.000  615.119   28.026  601.632   31.904  302.680   6.9031  299.288   7.9475 3.392242 10.52692  0.88 
1 1 1   14   10    7 o  710.361   7.4391  3398.20   70.196   56.100  3427.86   93.254  3359.42  106.630  714.084   9.7363  706.638   11.250 7.445496 14.87818  0.98 
1 1 1   14   10    8 o  727.007   7.5381  3553.67   72.787  316.200  3544.67   96.377  3565.62  111.048  726.085   9.8960  727.930   11.374 -1.845154 15.07613  0.98 
1 1 1   14   10    9 o  319.202   4.9678  682.956   21.210  207.600  757.714   30.674  614.459   29.361  335.923   6.8077  302.482   7.2368 33.44122 9.935582  0.95 
1 1 1   14   10   10 o  202.388   4.9251  278.532   12.839   0.9000  262.142   21.036  288.261   16.207  197.545   7.9390  207.231   5.8308 -9.685684 9.850224  0.85 
1 1 1   14   10   11 o  465.000   5.9955  1455.95   37.000   10.900  1475.21   49.076  1430.59   56.319  468.636   7.8075  461.364   9.1010 7.272186 11.99103  0.96 
1 1 1   14   10   12 o  372.062   5.9267  930.080   29.575  120.900  918.342   41.589  942.089   42.066  369.686   8.3873  374.437   8.3759 -4.750397 11.85337  0.93 
1 1 1   14   10   13 o  197.487   5.0807  262.343   13.341  237.400  264.779   17.777  259.202   20.184  198.560   6.6749  196.414   7.6616 2.145767 10.16140  0.81 
1 1 1   14   10   14 o  463.709   5.5516  1445.05   34.528  131.800  1423.76   48.715  1466.53   48.944  460.273   7.8909  467.145   7.8113 -6.871552 11.10326  0.96 
1 1 1   14   10   15 o  210.888   4.7572  298.734   13.455  353.800  304.669   19.046  292.822   19.010  212.982   6.6670  208.794   6.7879 4.187805 9.514403  0.95 
1 1 1   14   10   16 o  222.132   4.7659  331.439   14.199  234.100  335.847   20.116  327.061   20.045  223.606   6.7069  220.659   6.7728 2.947342 9.531708  0.17 
1 1 1   14   10   17 o  267.358   5.2618  481.187   18.641  217.500  475.513   28.590  485.382   24.585  265.939   8.0151  268.778   6.8195 -2.839691 10.52367  0.57 
1 1 1   14   10   18 o  382.777   5.6188  978.893   28.546  170.800  1028.41   44.103  943.188   37.450  390.990   8.4096  374.563   7.4541 16.42712 11.23766  0.95 
1 1 1   14   10   19 o  366.476   6.2881  904.910   29.249  353.200  906.990   35.984  900.861   50.210  367.309   7.3039  365.643   10.238 1.666412 12.57621  0.94 
1 1 1   14   10   20 o  352.821   6.3763  843.509   28.284  ?   853.658   34.562  822.927   49.216  356.309   7.2318  349.332   10.504 6.977570 12.75258     ? 
1 1 1   14   10   21 o  200.582   5.1137  268.252   13.676  ?   249.822   18.175  292.309   20.765  192.727   7.0309  208.438   7.4274 -15.71071 10.22739     ? 
1 1 1   14   10   22 o   99.063   5.7022   65.991   7.5553  ?    64.862   10.267   67.325   11.158   98.154   7.7987   99.973   8.3210 -1.819275 11.40432     ? 
1 1 1   14   10   23 o  279.080   5.3051  522.646   19.640  ?   535.696   30.259  513.146   25.817  282.007   7.9996  276.153   6.9701 5.853699 10.61020     ? 
1 1 1   14   10   24 o  176.788   5.1946  211.072   12.197  ?   205.947   18.470  215.035   16.243  174.826   7.8767  178.751   6.7746 -3.925186 10.38928     ? 
1 1 1   14   10   25 o  268.060   5.5805  484.631   20.063  ?   477.206   28.367  492.061   28.379  265.995   7.9509  270.125   7.8327 -4.130890 11.16101     ? 
1 1 1   14   10   26 o  100.877   6.3841   70.121   8.0717  ?    64.918   13.920   72.756   9.9073   97.852   10.606  103.901   7.1090 -6.049095 12.76819     ? 
1 1 1   14   10   27 o  132.751   5.6525  119.056   10.057  ?   117.621   14.466  120.398   13.991  131.956   8.1731  133.546   7.8105 -1.590225 11.30503     ? 
1 1 1   14   10   28 o  218.513   5.2298  321.544   15.186  ?   316.530   20.083  328.240   23.208  216.620   6.9118  220.406   7.8505 -3.785416 10.45965     ? 
1 1 1   14   10   29 o  122.891   5.4702  101.287   8.9567  ?    95.664   11.877  108.700   13.638  119.003   7.4411  126.779   8.0200 -7.775673 10.94032     ? 
1 1 1   14   10   30 o  134.818   5.3150  121.823   9.5494  ?   132.504   14.540  113.720   12.664  139.933   7.7465  129.703   7.2792 10.22946 10.62993     ? 
1 1 1   14   10   31 f  170.396   5.6086  196.822   12.808  ?   195.013   18.447  198.505   17.796  169.600   8.1093  171.192   7.7503 -1.591461 11.21728     ? 
1 1 1   14   10   32 o   46.495   8.1326   15.586   5.0972  ?    12.284   7.3945   18.577   7.0358   41.813   12.338   51.178   10.598 -9.364578 16.26522     ? 
1 1 1   14   10   33 o   82.828   6.2147   45.912   6.8394  ?    40.183   8.9707   53.864   10.570   76.784   8.7103   88.873   8.8668 -12.08931 12.42935     ? 
1 1 1   14   10   34 o   73.553   13.800   41.215   13.794  ?    42.810   18.312   39.123   20.972   75.481   18.281   71.624   20.678 3.857567 27.59998     ? 
1 1 1   14   10   35 o  169.084   4.9297  194.151   11.180  ?   195.521   15.904  192.812   15.718  169.669   6.9886  168.499   6.9547 1.169266 9.859388     ? 
1 1 1   14   10   36 o   88.642   5.7574   53.937   6.8166  ?    48.972   9.7259   58.730   9.5565   84.523   8.5789   92.761   7.6809 -8.237808 11.51487     ? 
1 1 1   14   10   37 o   86.207   6.2836   50.496   7.2251  ?    46.066   9.6194   56.230   10.944   81.943   8.7521   90.471   9.0186 -8.527374 12.56721     ? 
1 1 1   14   10   38 o   46.857   9.2245   15.678   6.2713  ?    9.5824   8.6819   22.329   9.0688   38.459   13.545   55.254   12.526 -16.79482 18.44907     ? 
1 1 1   14   10   39 o   75.503   7.1440   39.754   7.2047  ?    41.078   10.756   38.676   9.7033   76.522   10.479   74.483   9.7127 2.039749 14.28805     ? 
1 1 1   14   10   40 o   68.743   10.295   34.846   7.6645  ?    35.851   17.153   34.595   8.5674   66.942   18.491   70.543   9.0547 -3.600334 20.58933     ? 
1 1 1   14   10   41 o   45.684   9.2614   15.792   6.2628  ?    21.213   8.6046   9.6859   9.1329   53.166   12.309   38.202   13.841 14.96467 18.52290     ? 
1 1 1   14   10   42 o   57.317   8.4206   25.959   6.3738  ?    35.012   8.5561   14.671   9.5540   70.548   9.0420   44.085   14.208 26.46318 16.84113     ? 
1 1 1   14   10   43 o   44.991   8.4661   16.414   5.7048  ?    6.0582   9.4003   22.452   7.1777   34.448   13.661   55.535   10.004 -21.08684 16.93223     ? 
1 1 1   14   10   44 o   38.249   8.4333   9.8974   4.9959  ?    16.546   7.7739   5.2194   6.5208   46.348   12.301   30.151   11.540 16.19747 16.86664     ? 
1 1 1   14   10   45 o   45.434   12.044   12.147   12.028  ?    28.158   15.426 -12.6893   19.212   57.081   18.018   33.788   15.988 23.29325 24.08876     ? 
1 1 1   14   10   46 o   39.260   8.8674   12.072   5.6932  ?    5.6172   8.7652   16.782   7.4878   32.366   13.070   46.154   11.988 -13.78792 17.73483     ? 
1 1 1   14   10   47 o   72.462   6.8100   38.395   6.5847  ?    42.097   9.9499   35.509   8.7831   75.400   9.8384   69.524   9.4187 5.876434 13.62003     ? 
1 1 1   14   10   48 o   51.912   8.7036   22.248   5.9802  ?    24.579   8.5657   20.031   8.3529   54.918   11.967   48.907   12.641 6.010323 17.40714     ? 
1 1 1   14   10   49 o   22.823   7.3287  -2.3731   4.9272  ?    0.8055   7.2034  -5.1679   6.7546   25.287   11.087   20.360   9.5869 4.927172 14.65747     ? 
1 1 1   14   11    0 o  195.243   8.1909  256.157   19.931  180.000  251.420   24.184  266.189   35.191  192.831   9.4011  197.655   13.416 -0.000000 0.000000  1.00 
1 1 1   14   11    1 o  517.766   7.0908  1805.09   46.507  340.700  1810.55   57.108  1794.36   80.134  519.145   8.2013  516.386   11.570 2.759216 14.18159  0.98 
1 1 1   14   11    2 o  253.523   4.7428  432.211   16.100   97.400  405.691   22.885  458.196   22.653  245.801   6.9414  261.245   6.4647 -15.44348 9.485561  0.82 
1 1 1   14   11    3 o  173.068   4.6522  201.864   10.758  344.100  185.895   15.447  216.904   14.991  166.387   6.9217  179.751   6.2180 -13.36398 9.304475  0.86 
1 1 1   14   11    4 o  320.949   5.3304  694.214   22.737  268.900  710.603   30.380  673.345   34.282  325.305   6.9627  316.593   8.0731 8.711914 10.66088  0.96 
1 1 1   14   11    5 o  375.594   5.5312  945.068   27.636  198.800  928.399   36.650  967.037   42.075  371.801   7.3492  379.387   8.2683 -7.586151 11.06238  0.85 
1 1 1   14   11    6 o  286.756   4.8290  552.910   18.542  279.500  517.766   26.303  587.623   26.141  277.673   7.0624  295.838   6.5879 -18.16473 9.658008  0.86 
1 1 1   14   11    7 o  244.091   4.7170  399.728   15.437  154.700  413.297   22.186  386.992   21.494  248.104   6.6668  240.078   6.6750 8.025558 9.434040  0.83 
1 1 1   14   11    8 o  151.017   5.1077  153.507   10.279  165.400  156.460   13.850  149.886   15.338  152.650   6.7646  149.384   7.6547 3.265869 10.21539  0.88 
1 1 1   14   11    9 o  411.344   5.7042  1131.25   31.207   50.700  1096.70   41.257  1177.46   47.711  404.076   7.6122  418.612   8.4973 -14.53574 11.40833  0.91 
1 1 1   14   11   10 o  369.374   5.5610  919.923   27.225  207.500  894.197   41.526  939.316   36.055  364.775   8.4873  373.973   7.1879 -9.197632 11.12206  0.94 
1 1 1   14   11   11 o  523.981   6.3007  1835.80   43.802   49.000  1912.74   67.675  1780.33   57.461  533.294   9.4610  514.668   8.3238 18.62646 12.60144  0.97 
1 1 1   14   11   12 o  182.303   5.1076  222.170   12.368  326.600  215.714   16.285  230.971   19.012  179.208   6.7749  185.398   7.6454 -6.190323 10.21524  0.16 
1 1 1   14   11   13 o  322.171   6.0783  699.179   24.813  175.500  701.974   30.485  693.693   42.710  323.260   7.0309  321.083   9.9171 2.176636 12.15659  0.68 
1 1 1   14   11   14 o  126.542   5.3672  107.896   8.9922   3.0000  109.517   11.854  105.700   13.800  127.685   6.9218  125.399   8.2046 2.286156 10.73438  0.66 
1 1 1   14   11   15 o  201.372   4.7950  272.651   12.913   64.100  299.573   18.404  246.545   18.124  211.186   6.4973  191.559   7.0537 19.62761 9.590079  0.74 
1 1 1   14   11   16 o  267.482   4.8414  480.827   17.365   57.700  466.819   24.517  494.928   24.598  263.565   6.9352  271.398   6.7571 -7.833252 9.682739  0.81 
1 1 1   14   11   17 o  328.411   5.7786  725.526   25.452  200.100  720.666   36.204  730.274   35.787  327.315   8.2465  329.508   8.0972 -2.192566 11.55724  0.95 
1 1 1   14   11   18 o  193.659   5.5184  252.175   14.332  114.900  255.236   20.470  249.232   20.074  194.809   7.8340  192.508   7.7743 2.301102 11.03681  0.81 
1 1 1   14   11   19 o  244.284   5.8793  405.302   18.234  ?   413.320   22.543  390.130   31.009  247.957   6.7781  240.611   9.6084 7.346283 11.75858     ? 
1 1 1   14   11   20 o   83.620   6.9430   47.856   7.3509  ?    49.367   9.0936   45.007   12.487   85.637   7.9169   81.603   11.408 4.033562 13.88597     ? 
1 1 1   14   11   21 o  173.422   5.5153  203.255   12.771  ?   182.521   18.172  223.488   17.951  164.612   8.2304  182.232   7.3441 -17.62035 11.03063     ? 
1 1 1   14   11   22 o   53.931   7.8671   19.299   5.3855  ?    25.945   8.8956   15.455   6.7664   60.980   11.292   46.881   10.957 14.09879 15.73412     ? 
1 1 1   14   11   23 o  142.460   5.2904  138.278   9.9464  ?   126.409   15.102  147.371   13.218  136.936   8.2225  147.986   6.6592 -11.04999 10.58083     ? 
1 1 1   14   11   24 o   47.308   7.7145   15.751   4.8392  ?    19.693   6.9494   12.040   6.7426   53.079   10.131   41.536   11.637 11.54294 15.42903     ? 
1 1 1   14   11   25 o  160.491   4.8539  173.711   10.435  ?   163.724   14.784  183.626   14.730  155.867   7.0713  165.115   6.6511 -9.248260 9.707759     ? 
1 1 1   14   11   26 o   71.269   6.5572   34.590   5.9157  ?    24.118   7.9783   47.379   8.8166   58.762   10.508   83.775   7.8463 -25.01228 13.11433     ? 
1 1 1   14   11   27 o  176.165   5.2620  209.167   12.265  ?   211.712   19.022  207.356   16.046  176.987   8.0127  175.343   6.8226 1.644135 10.52390     ? 
1 1 1   14   11   28 o   41.816   7.7532   11.912   4.6885  ?    18.602   6.8188   5.9137   6.4569   51.441   10.243   32.191   11.642 19.25059 15.50645     ? 
1 1 1   14   11   29 o  190.084   5.2558  246.167   13.242  ?   258.729   17.711  230.242   19.941  195.761   6.7451  184.407   8.0621 11.35406 10.51163     ? 
1 1 1   14   11   30 o   97.904   5.4131   64.904   7.0981  ?    64.738   10.312   65.054   9.7854   97.759   7.8641   98.049   7.4407 -0.2900162 10.82627     ? 
1 1 1   14   11   31 o   33.595   7.8458   3.5306   4.7123  ?    14.963   7.7689  -3.1237   5.9271   45.805   12.359   21.384   9.6682 24.42120 15.69160     ? 
1 1 1   14   11   32 o   79.045   6.3316   43.275   6.6017  ?    49.822   9.0820   35.940   9.6132   85.629   7.9074   72.461   9.8909 13.16727 12.66323     ? 
1 1 1   14   11   33 o   52.559   8.1190   20.568   5.7125  ?    26.995   7.6276   12.359   8.6207   62.841   9.0494   42.277   13.483 20.56407 16.23799     ? 
1 1 1   14   11   34 o   67.997   6.3912   31.650   5.8231  ?    31.984   8.4450   31.347   8.0401   68.311   9.2170   67.683   8.8564 0.6280518 12.78234     ? 
1 1 1   14   11   35 o   90.424   5.6631   55.906   6.8566  ?    54.092   9.8860   57.587   9.5179   88.952   8.2859   91.895   7.7218 -2.943428 11.32622     ? 
1 1 1   14   11   36 o   53.834   7.7110   20.815   5.3681  ?    20.728   7.8404   20.892   7.3652   53.628   11.259   54.041   10.540 -0.4130287 15.42200     ? 
1 1 1   14   11   37 o   36.382   9.3178   8.0625   5.8633  ?    8.9372   8.0222   7.0595   8.5908   37.235   13.027   35.528   13.326 1.706512 18.63564     ? 
1 1 1   14   11   38 o   46.327   8.3021   15.328   5.3076  ?    10.054   7.1686   21.726   7.8961   37.934   12.315   54.720   11.137 -16.78547 16.60423     ? 
1 1 1   14   11   39 o   67.671   7.7242   32.999   6.6207  ?    31.596   10.598   33.896   8.4787   65.503   12.519   69.839   9.0513 -4.335823 15.44830     ? 
1 1 1   14   11   40 o   88.681   7.2580   54.979   8.4342  ?    57.909   13.576   53.137   10.763   90.156   11.227   87.205   9.2018 2.951210 14.51610     ? 
1 1 1   14   11   41 o   28.243   8.0524   3.2473   4.6821  ?    3.3319   6.9490   3.1769   6.3362   28.764   11.629   27.722   11.141 1.041983 16.10478     ? 
1 1 1   14   11   42 o   49.612   9.2177   18.741   6.1980  ?    18.467   8.4199   19.065   9.1571   49.331   12.661   49.893   13.400 -0.5623016 18.43531     ? 
1 1 1   14   11   43 o   36.675   7.8898   9.3614   5.5340  ?   -7.5006   9.6884   17.527   6.7422   24.866   11.636   48.484   10.658 -23.61777 15.77969     ? 
1 1 1   14   11   44 o   23.336   7.5027  -2.9238   5.0428  ?   -4.0669   8.0640  -2.1897   6.4623   24.091   11.040   22.581   10.163 1.509634 15.00541     ? 
1 1 1   14   11   45 o   84.612   8.2786   53.344   9.3832  ?    55.877   13.224   50.775   13.316   86.892   11.346   82.332   12.059 4.560440 16.55730     ? 
1 1 1   14   11   46 o   33.905   8.5518   8.4491   4.8737  ?    8.4370   7.5102   8.4580   6.4057   34.141   12.524   33.668   11.648 0.4736595 17.10356     ? 
1 1 1   14   11   47 o   30.529   8.3476   4.6590   5.2025  ?    10.585   7.5929  -0.5850   7.1427   36.639   12.682   24.419   10.859 12.21922 16.69528     ? 
1 1 1   14   11   48 o   79.012   6.8187   47.078   7.1615  ?    40.402   10.091   53.851   10.165   72.702   10.349   85.323   8.8818 -12.62191 13.63749     ? 
1 1 1   14   11   49 o   76.387   7.5752   47.527   7.2600  ?    35.718   10.451   58.542   10.093   64.556   12.521   88.218   8.5299 -23.66193 15.15048     ? 
1 1 1   14   12    0 o  246.667   6.6776  410.486   21.996  180.000  433.642   31.211  387.635   31.005  253.646   9.2013  239.688   9.6798 0.000000 0.000000  1.00 
1 1 1   14   12    1 o  301.234   5.2440  609.920   21.016   56.400  613.383   28.036  605.477   31.752  302.239   6.9157  300.229   7.8847 2.009705 10.48793  0.95 
1 1 1   14   12    2 o  384.947   5.6172  1000.53   28.590  283.400  963.447   43.875  1027.90   37.691  378.659   8.6386  391.236   7.1825 -12.57675 11.23449  0.95 
1 1 1   14   12    3 o  484.592   6.0773  1571.46   39.014  290.700  1617.96   60.481  1538.33   51.056  490.640   9.1904  478.544   7.9543 12.09613 12.15459  0.97 
1 1 1   14   12    4 o  458.585   5.4931  1411.98   33.780  116.300  1451.35   48.318  1374.35   47.245  464.837   7.7497  452.333   7.7871 12.50320 10.98620  0.81 
1 1 1   14   12    5 o  438.552   5.8132  1287.09   33.905  272.600  1255.04   44.862  1329.80   51.777  432.253   7.7378  444.850   8.6775 -12.59744 11.62637  0.96 
1 1 1   14   12    6 o  305.162   5.2712  626.328   21.401  340.100  632.325   28.581  618.673   32.288  306.858   6.9440  303.466   7.9325 3.391571 10.54250  0.93 
1 1 1   14   12    7 o  214.846   4.6684  310.399   13.433  270.000  298.852   19.295  321.257   18.711  210.954   6.8193  218.738   6.3776 -7.783279 9.336822  0.91 
1 1 1   14   12    8 o  229.107   5.0465  351.410   15.301  209.900  359.664   23.777  345.576   19.991  231.367   7.6619  226.846   6.5701 4.521561 10.09305  0.91 
1 1 1   14   12    9 o  481.669   5.6154  1558.97   36.276   40.800  1574.60   51.711  1543.83   50.902  484.042   7.9647  479.296   7.9178 4.746490 11.23070  0.95 
1 1 1   14   12   10 o  359.280   5.0998  866.002   24.551  300.800  923.262   35.397  812.922   34.080  370.717   7.1187  347.844   7.3046 22.87268 10.19964  0.52 
1 1 1   14   12   11 o  268.760   5.2094  484.261   18.571  345.800  492.220   28.570  478.437   24.437  270.633   7.8707  266.886   6.8266 3.747406 10.41874  0.91 
1 1 1   14   12   12 o  135.746   5.3582  124.059   9.6236  189.700  122.363   14.832  125.292   12.647  134.921   8.1961  136.572   6.9040 -1.650543 10.71644  0.89 
1 1 1   14   12   13 o  378.801   5.1841  964.158   26.338  309.100  977.174   37.398  951.349   37.099  381.340   7.3117  376.263   7.3511 5.076691 10.36819  0.96 
1 1 1   14   12   14 o   63.095   6.3148   26.805   5.3256  254.900   29.743   7.6090   23.984   7.4565   66.495   8.5312   59.694   9.3127 6.800781 12.62969  0.55 
1 1 1   14   12   15 o  136.541   5.2802  124.409   9.5646  253.400  119.402   12.522  131.422   14.819  133.287   7.0042  139.795   7.9034 -6.507278 10.56041  0.56 
1 1 1   14   12   16 o  103.247   5.4929   72.343   7.5065   31.800   76.497   10.020   67.028   11.333  106.683   7.0022   99.811   8.4651 6.871704 10.98585  0.32 
1 1 1   14   12   17 o  148.632   6.1020  149.891   11.998  ?   156.944   15.937  140.664   18.228  152.751   7.7784  144.513   9.4038 8.237961 12.20391     ? 
1 1 1   14   12   18 o  312.734   5.7415  658.172   24.081  ?   671.123   34.370  645.685   33.749  315.756   8.1153  309.713   8.1241 6.043182 11.48302     ? 
1 1 1   14   12   19 o  480.404   6.1292  1547.67   39.040  ?   1601.96   60.387  1508.69   51.173  487.458   9.2359  473.350   8.0600 14.10843 12.25831     ? 
1 1 1   14   12   20 o  151.663   6.7016  155.106   13.612  ?   143.699   19.018  167.087   19.492  145.925   9.7165  157.400   9.2325 -11.47476 13.40329     ? 
1 1 1   14   12   21 o   77.686   6.7606   40.538   6.7535  ?    41.433   11.345   40.047   8.4049   78.278   10.805   77.094   8.1280 1.183678 13.52116     ? 
1 1 1   14   12   22 o  141.795   4.8448  135.384   9.2106  ?   133.288   13.147  137.405   12.908  140.707   6.9658  142.882   6.7354 -2.174469 9.689629     ? 
1 1 1   14   12   23 o  214.965   4.7688  311.254   13.747  ?   303.515   19.445  318.985   19.436  212.282   6.8293  217.647   6.6579 -5.365677 9.537663     ? 
1 1 1   14   12   24 o   62.942   6.3811   26.775   5.3815  ?    28.468   7.6838   25.146   7.5394   64.905   8.8262   60.980   9.2179 3.925232 12.76210     ? 
1 1 1   14   12   25 o  209.389   4.8029  295.603   13.484  ?   286.967   19.103  304.178   19.035  206.323   6.9028  212.455   6.6799 -6.132050 9.605731     ? 
1 1 1   14   12   26 o  102.573   5.2748   71.026   7.2532  ?    71.408   10.443   70.669   10.081  102.830   7.5716  102.317   7.3460 0.5131760 10.54954     ? 
1 1 1   14   12   27 f  205.296   5.1134  283.808   13.997  ?   277.875   18.714  291.340   21.087  202.934   6.8754  207.658   7.5708 -4.724640 10.22684     ? 
1 1 1   14   12   28 o   31.063   7.9232   5.2992   4.5023  ?   -0.4909   7.5605   8.4808   5.6043   26.894   11.578   35.232   10.819 -8.337433 15.84646     ? 
1 1 1   14   12   29 f   78.306   6.3716   42.885   6.4487  ?    36.162   10.090   47.529   8.3848   72.804   10.332   83.808   7.4590 -11.00375 12.74325     ? 
1 1 1   14   12   30 o  190.260   5.2618  244.112   13.318  ?   236.816   17.625  253.822   20.333  187.066   7.0242  193.454   7.8361 -6.387344 10.52351     ? 
1 1 1   14   12   31 o   67.449   7.9166   31.958   6.4918  ?    31.355   11.400   32.248   7.8973   66.079   13.323   68.819   8.5555 -2.739838 15.83323     ? 
1 1 1   14   12   32 o   24.178   7.2237   0.2658   4.0479  ?    1.8437   5.9179  -1.1215   5.5491   26.095   10.664   22.262   9.7470 3.832819 14.44735     ? 
1 1 1   14   12   33 o  133.007   6.1581  121.136   10.441  ?   121.538   12.921  120.379   17.726  133.729   7.2034  132.285   9.9899 1.443405 12.31615     ? 
1 1 1   14   12   34 f   50.618   7.9311   18.388   5.2847  ?    23.443   7.6436   13.759   7.3147   57.499   10.289   43.736   12.073 13.76330 15.86229     ? 
1 1 1   14   12   35 o   37.849   8.6475   9.7534   4.9202  ?    10.562   7.8416   9.2282   6.3189   39.227   12.887   36.471   11.534 2.756084 17.29499     ? 
1 1 1   14   12   36 o   64.093   7.7636   28.938   6.3218  ?    28.821   8.0415   29.128   10.229   64.725   9.2628   63.461   12.462 1.263771 15.52727     ? 
1 1 1   14   12   37 o  144.626   5.4580  143.960   10.492  ?   148.345   14.063  138.455   15.756  147.354   7.1155  141.897   8.2783 5.456711 10.91609     ? 
1 1 1   14   12   38 o   70.817   7.8119   37.968   6.7311  ?    28.317   10.751   44.190   8.6323   61.584   13.396   80.049   8.0399 -18.46427 15.62380     ? 
1 1 1   14   12   39 o   34.235   7.5726   3.8569   4.7751  ?    17.179   7.6091  -4.7980   6.1330   48.161   11.858   20.310   9.4214 27.85076 15.14522     ? 
1 1 1   14   12   40 o   43.426   7.9788   13.550   4.9859  ?    21.191   7.3630   7.0798   6.7758   53.729   10.593   33.123   11.934 20.60626 15.95753     ? 
1 1 1   14   12   41 o   22.314   6.6631  -2.0529   4.0900  ?  -13.0914   6.7855   4.2464   5.1259   17.234   8.4677   27.394   10.290 -10.16068 13.32624     ? 
1 1 1   14   12   42 o   32.193   8.3701   4.5938   5.0995  ?   -0.6984   6.7208   11.775   7.8291   24.453   10.716   39.933   12.861 -15.47974 16.74013     ? 
1 1 1   14   12   43 o   21.772   7.1156  -4.0584   4.7486  ?   -7.9236   8.2230  -2.1245   5.8165   22.150   10.475   21.393   9.6335 0.7574692 14.23127     ? 
1 1 1   14   12   44 o   41.567   11.074   12.337   8.3998  ?    11.642   12.530   12.904   11.320   41.248   15.943   41.885   15.374 -0.6362228 22.14804     ? 
1 1 1   14   12   45 o   77.969   7.8667   45.929   7.7058  ?    31.842   10.496   62.401   11.350   63.221   12.816   92.717   9.1263 -29.49679 15.73342     ? 
1 1 1   14   12   46 o   73.692   6.9431   40.283   6.8502  ?    39.019   9.8668   41.459   9.5178   72.319   10.172   75.065   9.4531 -2.746643 13.88624     ? 
1 1 1   14   12   47 o   59.036   8.2355   28.063   6.2892  ?    28.484   8.9595   27.655   8.8304   59.482   11.647   58.590   11.647 0.8925858 16.47092     ? 
1 1 1   14   12   48 o   26.299   8.0204   1.8902   5.1752  ?    0.3128   7.6947   3.1930   6.9932   25.487   11.305   27.111   11.380 -1.623980 16.04082     ? 
1 1 1   14   13    0 o  502.422   9.9415  1715.58   63.074  360.000  1744.03   77.655  1660.43  108.129  509.068   11.386  495.777   16.300 0.000000 0.000000  1.00 
1 1 1   14   13    1 o  150.993   4.6791  149.594   9.3003   75.300  136.148   11.860  171.062   14.986  142.397   6.2097  159.589   7.0012 -17.19160 9.358296  0.47 
1 1 1   14   13    2 o  214.488   4.6507  309.190   13.368  304.700  301.540   19.156  316.452   18.664  211.893   6.7401  217.084   6.4100 -5.190765 9.301439  0.85 
1 1 1   14   13    3 o  554.316   7.3773  2075.80   51.538  311.200  2044.42   89.487  2091.37   63.043  550.836   12.112  557.797   8.4263 -6.961121 14.75466  0.95 
1 1 1   14   13    4 o  314.130   5.3317  663.408   22.130  161.500  660.640   34.352  665.372   28.935  313.519   8.1688  314.741   6.8541 -1.221619 10.66339  0.88 
1 1 1   14   13    5 o  348.698   5.0259  816.607   23.502  359.500  827.273   33.627  806.422   32.861  350.920   7.1442  346.475   7.0711 4.444763 10.05188  0.91 
1 1 1   14   13    6 o  288.954   5.5624  560.685   21.543   56.900  591.252   30.904  531.789   30.048  296.616   7.7678  281.291   7.9640 15.32520 11.12490  0.78 
1 1 1   14   13    7 o  191.176   4.7067  246.696   12.009   19.700  224.934   17.305  266.913   16.679  182.985   7.0505  199.366   6.2372 -16.38142 9.413395  0.32 
1 1 1   14   13    8 o  261.666   5.1524  462.036   17.806  302.400  447.923   27.485  472.241   23.373  258.164   7.9374  265.167   6.5717 -7.003296 10.30480  0.79 
1 1 1   14   13    9 o  355.880   5.4550  848.991   25.727  158.000  864.542   39.734  837.765   33.758  358.626   8.2603  353.133   7.1271 5.492859 10.91000  0.97 
1 1 1   14   13   10 o  643.010   6.4875  2781.05   55.950   43.800  2796.82   79.563  2765.63   78.695  644.808   9.1993  641.213   9.1500 3.594788 12.97492  0.98 
1 1 1   14   13   11 o  617.721   6.5615  2564.85   52.555  332.300  2578.48   86.252  2556.80   66.279  618.762   10.393  616.679   8.0130 2.082642 13.12298  0.97 
1 1 1   14   13   12 o  317.228   4.9613  676.333   21.109  254.400  668.274   29.866  684.378   29.839  315.335   7.0613  319.121   6.9711 -3.785370 9.922591  0.95 
1 1 1   14   13   13 o  388.931   5.6542  1017.40   29.167  134.700  1016.94   44.704  1017.73   38.487  388.774   8.5729  389.088   7.3746 -0.3140259 11.30833  0.92 
1 1 1   14   13   14 o  310.222   6.3496  649.601   25.997   46.600  658.388   33.993  637.220   40.349  312.861   8.1006  307.583   9.7801 5.278076 12.69916  0.89 
1 1 1   14   13   15 o  323.259   6.0236  700.879   24.795  ?   695.728   30.539  710.842   42.474  321.697   7.0775  324.821   9.7489 -3.123932 12.04712     ? 
1 1 1   14   13   16 o   87.062   7.6632   49.718   7.6936  ?    48.398   8.8000   54.002   15.849   84.813   7.7356   89.310   13.231 -4.497520 15.32632     ? 
1 1 1   14   13   17 o   51.408   7.7153   17.852   5.0977  ?    23.014   8.0967   14.462   6.5614   57.441   10.908   45.375   10.914 12.06593 15.43062     ? 
1 1 1   14   13   18 o  288.831   7.7446  547.724   26.097  ?   596.681   52.860  531.946   30.009  296.599   13.287  281.062   7.9601 15.53683 15.48914     ? 
1 1 1   14   13   19 o  147.758   7.6081  149.794   12.034  ?   143.869   26.666  151.308   13.485  145.541   13.660  149.975   6.7034 -4.433792 15.21622     ? 
1 1 1   14   13   20 o  330.335   6.4816  736.080   28.191  ?   737.825   44.330  734.895   36.529  330.470   10.001  330.200   8.2477 0.2695007 12.96324     ? 
1 1 1   14   13   21 o   53.192   8.3924   20.070   5.8751  ?    15.498   8.3229   24.612   8.2945   46.994   12.840   59.389   10.811 -12.39485 16.78476     ? 
1 1 1   14   13   22 o   19.238   6.1941  -3.1442   3.5156  ?   -4.4049   5.3088  -2.1595   4.6917   19.055   8.8131   19.420   8.7061 -0.3650188 12.38820     ? 
1 1 1   14   13   23 o  260.151   4.8645  456.017   16.973  ?   457.543   24.144  454.526   23.866  260.576   6.9081  259.725   6.8507 0.8501892 9.728975     ? 
1 1 1   14   13   24 o  311.129   5.0032  652.906   20.875  ?   638.442   29.513  667.388   29.532  307.661   7.1518  314.596   6.9987 -6.934937 10.00645     ? 
1 1 1   14   13   25 o  286.867   4.9436  555.211   19.021  ?   554.463   27.012  555.947   26.788  286.667   7.0251  287.067   6.9573 -0.3999939 9.887129     ? 
1 1 1   14   13   26 o  186.031   5.1252  233.325   12.707  ?   230.523   16.989  236.882   19.144  184.833   6.8527  187.229   7.6232 -2.396393 10.25046     ? 
1 1 1   14   13   27 o  108.907   5.4895   79.919   7.9362  ?    82.541   12.212   78.001   10.442  110.385   8.2478  107.428   7.2466 2.956863 10.97908     ? 
1 1 1   14   13   28 o   64.024   7.3289   29.325   5.8803  ?    24.529   9.2654   32.559   7.6092   58.748   12.159   69.300   8.1861 -10.55243 14.65787     ? 
1 1 1   14   13   29 o   69.575   6.5660   32.112   6.0334  ?    38.152   9.6153   28.190   7.7488   74.793   9.5847   64.357   8.9767 10.43616 13.13191     ? 
1 1 1   14   13   30 o   34.689   8.5164   7.3236   4.8680  ?    5.4737   6.5761   9.5662   7.2404   31.587   11.696   37.791   12.382 -6.204565 17.03287     ? 
1 1 1   14   13   31 o  109.317   6.2474   81.512   9.1505  ?    86.949   13.126   76.371   12.763  112.897   8.6679  105.737   8.9994 7.159363 12.49484     ? 
1 1 1   14   13   32 o  129.940   5.1619  115.151   8.9589  ?   103.806   12.727  126.296   12.614  123.480   7.6840  136.400   6.8946 -12.91958 10.32375     ? 
1 1 1   14   13   33 o  134.496   5.5067  122.692   9.8270  ?   119.314   12.905  127.356   15.161  132.443   7.2643  136.549   8.2780 -4.105362 11.01346     ? 
1 1 1   14   13   34 o  121.778   5.8702  101.972   9.5508  ?    95.018   13.788  108.386   13.242  117.633   8.7386  125.922   7.8404 -8.289093 11.74033     ? 
1 1 1   14   13   35 o   93.816   6.4410   59.930   7.8291  ?    58.378   9.8187   62.639   12.973   92.440   7.9190   95.192   10.161 -2.751778 12.88209     ? 
1 1 1   14   13   36 o   23.484   7.3047  -1.3063   4.4425  ?   -1.4533   6.0655  -1.1361   6.5249   22.891   10.101   24.077   10.555 -1.185978 14.60936     ? 
1 1 1   14   13   37 o  175.582   6.0673  212.917   13.444  ?   214.400   23.340  212.181   16.446  175.120   9.9367  176.044   6.9648 -0.9247131 12.13454     ? 
1 1 1   14   13   38 o   51.488   8.7136   21.110   5.9671  ?    12.931   10.507   25.005   7.2499   43.002   14.916   59.973   9.0125 -16.97184 17.42711     ? 
1 1 1   14   13   39 o   32.712   8.1370   5.8664   4.6780  ?    11.509   7.1174   1.5747   6.2071   39.596   12.198   25.828   10.773 13.76824 16.27393     ? 
1 1 1   14   13   40 o   50.789   8.2352   19.217   5.5094  ?    22.954   8.0611   15.942   7.5471   55.631   11.191   45.948   12.084 9.682533 16.47032     ? 
1 1 1   14   13   41 o   55.983   8.3384   24.927   6.1713  ?    13.983   9.4347   33.111   8.1589   43.264   14.132   68.703   8.8538 -25.43916 16.67672     ? 
1 1 1   14   13   42 f   37.002   7.7520   8.9437   4.8567  ?    0.5638   6.8025   17.656   6.9363   25.556   10.992   48.448   10.934 -22.89130 15.50410     ? 
1 1 1   14   13   43 o   30.474   8.9590   2.3824   6.1023  ?   -1.0961   8.0757   7.0120   9.3165   26.162   11.594   34.787   13.662 -8.624798 17.91805     ? 
1 1 1   14   13   44 o   53.287   8.3492   22.058   5.8105  ?    20.686   8.3779   23.329   8.0656   51.347   12.322   55.227   11.270 -3.880810 16.69831     ? 
1 1 1   14   13   45 o   46.618   9.4402   17.935   6.1965  ?    17.086   8.4901   18.903   9.0645   45.560   13.157   47.677   13.541 -2.117508 18.88038     ? 
1 1 1   14   13   46 o   42.135   9.0367   14.658   5.6592  ?    18.510   8.1928   11.144   7.8265   47.106   12.684   37.164   12.875 9.942173 18.07333     ? 
1 1 1   14   13   47 o   38.913   9.0787   12.339   5.6283  ?    16.358   8.2018   8.7610   7.7378   43.839   13.009   33.987   12.667 9.851742 18.15738     ? 
1 1 1   14   13   48 o   43.129   9.1016   16.735   5.6708  ?    18.239   8.2101   15.363   7.8421   44.958   12.926   41.300   12.817 3.657539 18.20316     ? 
1 1 1   14   14    0 o  166.319   7.6684  191.075   14.933  360.000  182.124   28.502  194.462   17.533  162.967   13.240  169.670   7.7407 -0.000000 0.000000  0.83 
1 1 1   14   14    1 o  384.685   5.3765  1003.87   26.872  204.700  1034.78   34.297  954.734   43.243  392.526   6.5143  376.843   8.5552 15.68262 10.75303  0.97 
1 1 1   14   14    2 o  150.541   4.7033  151.602   9.4767  323.000  165.267   13.887  139.693   12.964  156.866   6.6003  144.216   6.7021 12.65016 9.406523  0.81 
1 1 1   14   14    3 o  539.530   5.9055  1957.02   42.728   15.700  1909.52   60.385  2004.65   60.467  532.958   8.4471  546.101   8.2551 -13.14343 11.81102  0.98 
1 1 1   14   14    4 o  193.824   5.4425  252.407   14.122   77.900  253.205   20.635  251.703   19.368  194.100   7.9259  193.547   7.4607 0.5530396 10.88496  0.73 
1 1 1   14   14    5 o  415.030   5.3020  1156.55   29.503   89.600  1199.52   42.374  1116.11   41.103  422.509   7.4772  407.551   7.5191 14.95834 10.60403  0.93 
1 1 1   14   14    6 o  307.597   5.2879  639.231   21.498  320.300  614.625   33.018  657.339   28.325  302.374   8.1411  312.820   6.7507 -10.44598 10.57589  0.91 
1 1 1   14   14    7 o  197.452   5.0061  260.834   13.208  348.200  249.859   17.779  274.350   19.730  192.848   6.8734  202.057   7.2801 -9.208801 10.01216  0.89 
1 1 1   14   14    8 o  307.814   4.9078  636.134   20.254   68.500  657.399   29.147  616.275   28.166  312.784   6.9474  302.844   6.9341 9.940002 9.815654  0.95 
1 1 1   14   14    9 o  315.421   5.3094  669.411   22.163  314.700  665.213   34.196  672.452   29.104  314.505   8.1062  316.337   6.8593 -1.831665 10.61888  0.92 
1 1 1   14   14   10 o   51.679   6.8367   16.996   4.5298  303.200   28.785   7.4064   9.9511   5.7256   65.412   8.4416   37.946   10.756 27.46560 13.67335  0.63 
1 1 1   14   14   11 o  378.927   5.9534  965.092   30.244   16.900  1001.47   43.535  931.155   42.048  385.824   8.4126  372.030   8.4263 13.79361 11.90689  0.96 
1 1 1   14   14   12 o  663.203   8.5588  2976.47   74.723  320.000  3005.96   97.078  2933.59  117.050  667.684   10.840  658.722   13.248 8.961853 17.11751  0.97 
1 1 1   14   14   13 o  243.299   5.8102  403.844   17.960  ?   416.392   22.291  380.625   30.322  248.899   6.6769  237.698   9.5106 11.20059 11.62038     ? 
1 1 1   14   14   14 o  145.143   5.6336  140.533   10.591  ?   137.124   13.270  146.514   17.577  142.802   6.9281  147.484   8.8854 -4.682404 11.26719     ? 
1 1 1   14   14   15 f  298.124   5.3094  596.156   20.991  ?   610.719   32.375  585.594   27.572  301.184   8.0141  295.063   6.9667 6.120819 10.61886     ? 
1 1 1   14   14   16 o  347.110   5.4695  812.186   25.199  ?   803.614   38.410  818.662   33.388  345.402   8.2909  348.818   7.1361 -3.416718 10.93904     ? 
1 1 1   14   14   17 o   90.789   8.1090   54.689   8.9647  ?    58.363   16.879   53.245   10.580   92.712   13.573   88.866   8.8764 3.845375 16.21799     ? 
1 1 1   14   14   18 o  138.305   6.0755  128.045   11.058  ?   133.631   17.577  124.385   14.227  140.720   9.3126  135.890   7.8053 4.829895 12.15100     ? 
1 1 1   14   14   19 o   92.151   5.8317   57.628   7.0696  ?    55.261   11.014   59.286   9.2198   90.479   9.0752   93.823   7.3264 -3.343620 11.66344     ? 
1 1 1   14   14   20 o  264.878   4.8499  472.551   17.231  ?   470.623   24.397  474.469   24.338  264.335   6.8811  265.421   6.8365 -1.085083 9.699837     ? 
1 1 1   14   14   21 o  158.221   6.0174  173.941   11.953  ?   184.276   14.789  154.469   20.299  165.408   6.6659  151.035   10.020 14.37337 12.03484     ? 
1 1 1   14   14   22 o  270.297   4.8672  492.432   17.643  ?   483.305   24.951  501.559   24.952  267.779   6.9469  272.814   6.8189 -5.034790 9.734304     ? 
1 1 1   14   14   23 o  162.897   5.1735  180.565   11.184  ?   191.871   15.070  166.706   16.685  168.707   6.6598  157.087   7.9187 11.61996 10.34699     ? 
1 1 1   14   14   24 o   78.036   5.6792   41.201   5.9036  ?    47.677   8.4871   35.130   8.2173   84.020   7.5311   72.053   8.5027 11.96681 11.35837     ? 
1 1 1   14   14   25 o   65.871   6.2005   29.582   5.4431  ?    27.066   7.9242   31.829   7.4896   63.157   9.3543   68.586   8.1414 -5.428707 12.40100     ? 
1 1 1   14   14   26 o   79.377   5.6518   42.544   6.0082  ?    45.766   8.7521   39.671   8.2628   82.217   7.9365   76.536   8.0489 5.680473 11.30364     ? 
1 1 1   14   14   27 o  222.457   5.2154  334.909   15.368  ?   334.594   23.660  335.139   20.212  222.209   7.9382  222.704   6.7665 -0.4948273 10.43077     ? 
1 1 1   14   14   28 o   40.759   8.0122   11.827   4.5709  ?    9.9589   6.7454   13.412   6.2155   38.109   11.897   43.410   10.735 -5.300640 16.02447     ? 
1 1 1   14   14   29 o   75.124   6.4363   38.217   6.3806  ?    40.101   10.061   36.948   8.2527   76.559   9.7972   73.688   8.3498 2.871536 12.87260     ? 
1 1 1   14   14   30 o   46.094   7.5813   15.384   4.8898  ?    8.1887   7.1366   21.751   6.7131   35.747   12.299   56.441   8.8676 -20.69359 15.16254     ? 
1 1 1   14   14   31 o  143.655   5.8910  141.088   11.328  ?   131.467   16.073  150.583   15.967  138.686   8.6407  148.624   8.0097 -9.938095 11.78205     ? 
1 1 1   14   14   32 o   66.065   7.8236   30.591   6.3734  ?    31.013   10.992   30.378   7.8225   65.511   12.969   66.618   8.7545 -1.106941 15.64713     ? 
1 1 1   14   14   33 o   81.209   6.8681   45.992   7.3853  ?    53.171   10.316   38.445   10.578   87.998   8.7403   74.420   10.597 13.57790 13.73621     ? 
1 1 1   14   14   34 o   72.059   7.1050   35.660   6.7067  ?    34.909   8.5714   36.845   10.770   71.301   8.9625   72.816   11.027 -1.515343 14.21002     ? 
1 1 1   14   14   35 o  151.768   5.9324  156.606   11.623  ?   152.269   14.497  164.410   19.446  149.322   7.2382  154.213   9.4011 -4.891098 11.86475     ? 
1 1 1   14   14   36 o   81.586   6.2644   45.261   6.7877  ?    54.735   10.406   38.244   8.9552   88.918   8.7249   74.254   8.9914 14.66458 12.52874     ? 
1 1 1   14   14   37 o   62.879   8.8280   32.114   6.7717  ?    19.990   11.646   38.306   8.3233   51.327   15.564   74.432   8.3371 -23.10510 17.65608     ? 
1 1 1   14   14   38 o   73.388   6.3151   37.668   6.2095  ?    37.042   8.9442   38.249   8.6274   72.719   9.1699   74.057   8.6853 -1.337814 12.63023     ? 
1 1 1   14   14   39 o  122.508   5.3822  104.703   8.7794  ?    91.581   12.513  117.428   12.321  114.611   8.1395  130.405   7.0443 -15.79417 10.76446     ? 
1 1 1   14   14   40 o   94.653   5.8313   62.972   7.3228  ?    53.639   10.488   71.848   10.228   87.436   8.9433  101.870   7.4857 -14.43392 11.66269     ? 
1 1 1   14   14   41 o  110.742   5.5987   85.865   8.2966  ?    78.770   11.661   93.139   11.807  105.935   8.2066  115.549   7.6181 -9.613838 11.19748     ? 
1 1 1   14   14   42 o   32.557   8.5108   4.9749   5.7180  ?   -4.4883   8.6206   12.409   7.6406   24.738   11.365   40.375   12.672 -15.63703 17.02162     ? 
1 1 1   14   14   43 o   61.958   9.0314   29.892   7.2563  ?    30.295   10.251   29.487   10.273   62.455   12.670   61.462   12.874 0.9928207 18.06284     ? 
1 1 1   14   14   44 o   31.040   8.6530   5.7683   5.3248  ?    6.8594   7.1310   4.3931   8.0054   31.979   12.109   30.101   12.364 1.877182 17.30593     ? 
1 1 1   14   14   45 o   30.969   9.1867   1.5498   5.8000  ?   -2.0548   6.7202   12.076   11.484   22.636   10.259   39.303   15.243 -16.66698 18.37332     ? 
1 1 1   14   14   46 o   38.003   9.0354   11.714   5.5315  ?    14.877   8.0031   8.8215   7.6540   41.947   12.937   34.059   12.617 7.888294 18.07071     ? 
1 1 1   14   14   47 o   22.687   7.2917  -1.6699   4.8233  ?    0.0282   7.2032  -3.0501   6.4941   24.340   10.858   21.034   9.7351 3.305727 14.58331     ? 
1 1 1   14   15    0 o  308.873   8.0460  653.471   28.973  360.000  663.645   33.737  624.880   56.554  314.058   8.0206  303.689   13.951 0.000000 0.000000  0.47 
1 1 1   14   15    1 o  120.182   4.7847   97.237   7.6751  142.000   95.031   11.362   99.089   10.409  118.913   7.1237  121.451   6.3897 -2.537338 9.569490  0.58 
1 1 1   14   15    2 f  296.164   4.8434  589.556   19.233  168.700  583.021   27.498  595.813   26.909  294.548   6.9602  297.781   6.7372 -3.232819 9.686846  0.93 
1 1 1   14   15    3 o  410.586   5.2788  1132.56   29.062  107.200  1169.85   41.660  1097.22   40.561  417.167   7.4454  404.004   7.4851 13.16241 10.55752  0.98 
1 1 1   14   15    4 o  317.133   4.9203  675.948   20.923  340.900  673.587   29.939  678.203   29.252  316.582   7.0507  317.683   6.8649 -1.100647 9.840683  0.96 
1 1 1   14   15    5 o  141.525   5.2274  135.132   9.5791  299.700  132.767   15.684  136.539   12.097  140.489   8.3235  142.561   6.3265 -2.072617 10.45488  0.78 
1 1 1   14   15    6 f  226.707   4.6828  345.432   14.226   75.500  343.470   20.534  347.244   19.728  226.077   6.7717  227.336   6.4699 -1.258530 9.365635  0.87 
1 1 1   14   15    7 o  118.962   5.5609   94.922   8.8517   2.5000   98.600   13.068   91.803   12.032  121.079   8.0469  116.846   7.6773 4.232933 11.12173  0.86 
1 1 1   14   15    8 o  299.155   6.2588  603.921   24.772   92.100  612.435   32.592  592.273   38.120  301.750   8.0528  296.560   9.5834 5.189087 12.51751  0.93 
1 1 1   14   15    9 o  263.857   6.0815  466.726   20.973  ?   476.469   33.846  460.654   26.720  265.985   9.4870  261.729   7.6115 4.255981 12.16297     ? 
1 1 1   14   15   10 o  494.880   6.5647  1649.56   43.568  ?   1646.30   62.149  1652.72   61.093  494.378   9.3724  495.382   9.1945 -1.004578 13.12942     ? 
1 1 1   14   15   11 o  279.729   5.5519  525.675   20.813  ?   547.505   30.207  505.945   28.717  285.244   7.8952  274.214   7.8078 11.02954 11.10386     ? 
1 1 1   14   15   12 o  317.868   5.1402  680.276   21.117  ?   677.648   34.851  681.801   26.544  317.251   8.1900  318.486   6.2138 -1.235382 10.28045     ? 
1 1 1   14   15   13 o  356.336   5.0904  854.257   24.329  ?   860.067   34.546  848.540   34.268  357.537   7.2037  355.135   7.1941 2.402344 10.18077     ? 
1 1 1   14   15   14 o   44.739   7.9170   13.803   4.6229  ?    15.120   7.5904   13.026   5.8285   46.409   12.077   43.069   10.240 3.340794 15.83394     ? 
1 1 1   14   15   15 o  208.004   5.6896  290.545   15.054  ?   294.267   25.834  288.631   18.524  208.867   9.2216  207.142   6.6671 1.725006 11.37924     ? 
1 1 1   14   15   16 o  279.106   7.4904  511.099   22.651  ?   553.472   50.885  500.629   25.295  285.464   13.290  272.749   6.9143 12.71497 14.98080     ? 
1 1 1   14   15   17 o  118.702   4.9761   94.840   7.9211  ?    97.565   11.293   92.201   11.113  120.383   6.9940  117.022   7.0803 3.361610 9.952222     ? 
1 1 1   14   15   18 o  192.870   5.1440  249.163   13.170  ?   240.783   17.295  260.731   20.319  189.088   6.8191  196.652   7.7035 -7.564209 10.28805     ? 
1 1 1   14   15   19 o  193.950   5.1707  253.726   13.285  ?   252.530   20.429  254.603   17.488  193.475   7.8722  194.425   6.7060 -0.9497986 10.34131     ? 
1 1 1   14   15   20 o  225.814   4.7697  343.520   14.446  ?   348.396   20.521  338.730   20.339  227.405   6.7278  224.223   6.7628 3.182007 9.539332     ? 
1 1 1   14   15   21 o  139.273   5.3052  131.130   9.8032  ?   132.502   12.985  129.311   14.950  140.188   6.9055  138.358   8.0558 1.830032 10.61049     ? 
1 1 1   14   15   22 f  189.839   4.8057  243.054   12.229  ?   254.361   17.394  232.000   17.198  194.224   6.6769  185.454   6.9137 8.769760 9.611432     ? 
1 1 1   14   15   23 o  152.688   4.8868  157.550   9.9884  ?   146.803   14.168  168.170   14.084  147.469   7.1627  157.908   6.6496 -10.43881 9.773522     ? 
1 1 1   14   15   24 o  253.309   4.8421  433.176   16.451  ?   435.242   23.405  431.159   23.127  253.900   6.8727  252.718   6.8228 1.181641 9.684227     ? 
1 1 1   14   15   25 o  151.554   4.8807  155.159   9.9193  ?   156.563   14.201  153.822   13.861  152.215   6.9558  150.894   6.8485 1.321030 9.761375     ? 
1 1 1   14   15   26 o   68.453   5.8830   31.786   5.3807  ?    35.624   7.7320   28.183   7.4925   72.493   7.9519   64.413   8.6721 8.079544 11.76601     ? 
1 1 1   14   15   27 o  106.057   5.2214   76.259   7.4236  ?    75.455   10.640   77.022   10.363  105.491   7.5197  106.623   7.2460 -1.131645 10.44272     ? 
1 1 1   14   15   28 o  240.956   4.8657  393.341   15.724  ?   389.814   22.324  396.813   22.151  239.864   6.9389  242.049   6.8230 -2.184647 9.731442     ? 
1 1 1   14   15   29 o   49.788   8.3211   17.917   5.4540  ?    16.716   8.1618   18.886   7.3312   48.155   12.520   51.420   10.964 -3.264778 16.64222     ? 
1 1 1   14   15   30 o   82.406   6.1659   44.553   6.6670  ?    59.791   10.659   34.759   8.5450   93.553   8.4941   71.260   8.9401 22.29349 12.33184     ? 
1 1 1   14   15   31 o   76.695   6.7807   41.962   6.6288  ?    34.567   10.605   46.703   8.4920   70.597   11.200   82.793   7.6469 -12.19602 13.56141     ? 
1 1 1   14   15   32 o   96.121   6.5342   63.592   8.4204  ?    66.347   12.031   60.948   11.789   98.188   9.1355   94.053   9.3447 4.135498 13.06834     ? 
1 1 1   14   15   33 o   67.242   7.4029   30.684   6.4920  ?    28.761   8.1658   33.988   10.702   64.639   9.4185   69.846   11.424 -5.207352 14.80588     ? 
1 1 1   14   15   34 o   52.982   8.2003   20.413   5.6456  ?    20.603   7.6282   20.183   8.3950   53.416   11.013   52.548   12.153 0.8683586 16.40063     ? 
1 1 1   14   15   35 o   94.471   5.8664   60.926   7.3854  ?    67.536   11.256   55.928   9.7867   98.860   8.4883   90.082   8.0998 8.777420 11.73281     ? 
1 1 1   14   15   36 o   39.043   8.6806   11.433   5.4042  ?    3.2092   9.7916   15.036   6.4806   32.754   13.585   45.332   10.810 -12.57813 17.36111     ? 
1 1 1   14   15   37 o   52.967   7.6703   21.395   5.3746  ?    11.755   7.8147   30.047   7.4036   40.195   12.839   65.740   8.3963 -25.54511 15.34058     ? 
1 1 1   14   15   38 o   25.691   7.5489   1.7345   4.2921  ?    0.5719   6.4835   2.6416   5.7267   25.218   10.786   26.164   10.564 -0.9457455 15.09784     ? 
1 1 1   14   15   39 o   30.942   8.4457   4.9581   5.1006  ?    7.4212   6.7139   1.5961   7.8440   33.516   11.900   28.368   11.988 5.148035 16.89137     ? 
1 1 1   14   15   40 o   56.906   8.3670   24.606   6.1057  ?    26.114   7.7715   22.175   9.8690   60.565   9.5667   53.247   13.730 7.317837 16.73407     ? 
1 1 1   14   15   41 o   64.097   7.0285   29.553   6.0385  ?    29.068   8.3610   30.082   8.7304   63.609   9.7997   64.585   10.078 -0.9762001 14.05708     ? 
1 1 1   14   15   42 o   50.010   12.357   19.561   9.7129  ?    26.203   17.031   16.360   11.824   54.582   18.987   45.437   15.820 9.145844 24.71412     ? 
1 1 1   14   15   43 o   40.340   8.6686   13.465   5.7637  ?    4.0545   9.4559   19.028   7.2704   31.352   13.201   49.328   11.239 -17.97555 17.33723     ? 
1 1 1   14   15   44 o   31.701   8.7855   6.1928   5.5306  ?    8.2972   7.4638   3.6303   8.2360   33.854   12.475   29.548   12.374 4.305298 17.57097     ? 
1 1 1   14   15   45 o   31.564   8.8869   5.7839   5.6570  ?    2.8272   7.4086   9.9182   8.7606   27.449   11.628   35.680   13.443 -8.230795 17.77382     ? 
1 1 1   14   15   46 o   46.847   9.1587   18.937   6.0334  ?    15.210   8.3700   22.968   8.7047   41.710   13.283   51.984   12.613 -10.27419 18.31746     ? 
1 1 1   14   16    0 o  718.972   12.066  3504.62  109.755  180.000  3523.12  134.919  3468.42  188.720  722.786   13.928  715.159   19.708 0.000000 0.000000  1.00 
1 1 1   14   16    1 o  214.011   5.9275  302.419   16.585   22.500  333.176   27.158  284.128   20.944  222.465   9.1016  205.557   7.5963 16.90782 11.85507  0.71 
1 1 1   14   16    2 o  385.776   5.9765  1001.86   30.909   51.000  980.479   44.095  1022.52   43.339  381.703   8.6127  389.849   8.2882 -8.146484 11.95297  0.96 
1 1 1   14   16    3 o  121.933   5.4085  100.646   8.7444  ?    95.124   13.201  104.964   11.673  118.904   8.2769  124.962   6.9643 -6.057343 10.81706     ? 
1 1 1   14   16    4 o  351.344   5.7988  830.081   27.316  ?   845.637   39.337  815.595   37.960  354.511   8.2727  348.177   8.1283 6.334351 11.59769     ? 
1 1 1   14   16    5 o  358.199   5.8639  864.789   28.127  ?   818.325   40.116  909.716   39.447  348.678   8.5776  367.720   7.9979 -19.04239 11.72782     ? 
1 1 1   14   16    6 o  146.909   6.0403  139.686   11.341  ?   163.540   19.850  128.127   13.818  155.796   9.4990  138.022   7.4640 17.77367 12.08067     ? 
1 1 1   14   16    7 o  435.645   6.2246  1277.55   36.361  ?   1302.31   52.227  1254.27   50.653  439.727   8.8550  431.562   8.7506 8.165009 12.44925     ? 
1 1 1   14   16    8 o  418.023   5.7635  1177.27   32.052  ?   1183.33   42.751  1169.48   48.437  419.358   7.6004  416.688   8.6664 2.670105 11.52705     ? 
1 1 1   14   16    9 f  123.657   5.2047  104.942   8.3241  ?    94.460   13.320  111.659   10.663  118.429   8.3853  128.885   6.1679 -10.45589 10.40944     ? 
1 1 1   14   16   10 o  167.968   4.7286  191.846   10.535  ?   167.853   15.399  212.958   14.445  157.943   7.2687  177.993   6.0503 -20.05009 9.457253     ? 
1 1 1   14   16   11 o  312.445   5.3132  657.338   21.943  ?   655.700   34.032  658.503   28.706  312.014   8.1319  312.876   6.8404 -0.8617859 10.62634     ? 
1 1 1   14   16   12 o  119.799   6.8321   91.305   8.4674  ?   105.797   20.541   88.338   9.2937  124.969   12.255  114.628   6.0447 10.34071 13.66424     ? 
1 1 1   14   16   13 o  127.188   5.6739  109.445   9.2464  ?   107.386   15.500  110.582   11.521  126.169   9.1590  128.207   6.6996 -2.038094 11.34781     ? 
1 1 1   14   16   14 o  170.248   5.0942  196.203   11.473  ?   188.279   17.553  202.113   15.160  167.172   7.8283  173.325   6.5209 -6.153351 10.18841     ? 
1 1 1   14   16   15 o  107.901   5.2853   78.270   7.6301  ?    76.220   10.374   80.686   11.262  106.379   7.2704  109.424   7.6733 -3.045341 10.57064     ? 
1 1 1   14   16   16 o  267.172   5.1837  481.828   18.387  ?   475.457   27.974  486.674   24.397  265.518   7.8549  268.825   6.7662 -3.307434 10.36734     ? 
1 1 1   14   16   17 o  358.729   5.5697  870.672   26.468  ?   851.583   40.509  884.893   34.964  355.112   8.5046  362.346   7.1941 -7.233612 11.13931     ? 
1 1 1   14   16   18 o  225.355   4.7553  342.130   14.373  ?   342.766   20.419  341.505   20.236  225.558   6.7493  225.151   6.7006 0.4076843 9.510583     ? 
1 1 1   14   16   19 o  180.044   5.5558  218.861   13.416  ?   221.852   19.027  215.905   18.920  181.271   7.8256  178.816   7.8883 2.455673 11.11154     ? 
1 1 1   14   16   20 o  170.121   4.8037  195.164   10.961  ?   196.313   15.553  194.029   15.450  170.618   6.7963  169.623   6.7907 0.9944916 9.607452     ? 
1 1 1   14   16   21 o  117.928   5.3198   92.672   8.3412  ?    84.909   10.949  103.408   12.877  112.148   7.2787  123.707   7.7603 -11.55914 10.63968     ? 
1 1 1   14   16   22 o  100.303   5.2245   67.918   7.0252  ?    71.024   10.079   64.984   9.7969  102.537   7.3286   98.069   7.4479 4.468056 10.44895     ? 
1 1 1   14   16   23 o  183.317   4.7726  226.851   11.733  ?   233.303   16.741  220.622   16.448  185.885   6.7143  180.750   6.7843 5.135452 9.545101     ? 
1 1 1   14   16   24 o  222.993   5.0983  334.219   15.156  ?   318.577   20.166  354.523   22.976  217.107   6.9251  228.879   7.4843 -11.77243 10.19662     ? 
1 1 1   14   16   25 o  135.514   4.9005  124.457   8.8883  ?   116.108   12.645  132.612   12.496  130.968   7.1982  140.061   6.6519 -9.093246 9.801071     ? 
1 1 1   14   16   26 o  157.007   5.3365  168.642   11.029  ?   159.292   17.063  175.353   14.455  153.046   8.3119  160.968   6.6951 -7.922394 10.67295     ? 
1 1 1   14   16   27 o  198.349   5.2374  267.218   13.736  ?   265.797   21.254  268.236   18.000  197.695   8.0154  199.004   6.7435 -1.308304 10.47481     ? 
1 1 1   14   16   28 f  110.881   5.5236   84.473   8.0851  ?    78.660   12.332   88.854   10.707  107.339   8.5655  114.423   6.9766 -7.084343 11.04724     ? 
1 1 1   14   16   29 o   28.808   7.6687   4.0941   4.0530  ?    5.9534   6.0341   2.5658   5.4707   31.490   11.271   26.126   10.402 5.364023 15.33749     ? 
1 1 1   14   16   30 f   56.609   7.8054   21.828   5.7572  ?    30.022   9.0012   16.156   7.4894   65.957   10.175   47.261   11.840 18.69559 15.61082     ? 
1 1 1   14   16   31 o   28.160   7.9697   3.0388   4.4007  ?    2.8328   7.4836   3.1476   5.4409   29.574   12.028   26.746   10.459 2.827999 15.93931     ? 
1 1 1   14   16   32 o  149.225   6.5613  155.894   12.816  ?   168.913   16.872  138.134   19.705  157.203   8.0015  141.247   10.401 15.95573 13.12265     ? 
1 1 1   14   16   33 o   53.072   9.6555   19.888   6.7499  ?    16.595   8.4674   25.627   11.179   47.533   12.936   58.612   14.338 -11.07922 19.31100     ? 
1 1 1   14   16   34 o   48.903   8.7228   17.828   5.7543  ?    20.181   7.9222   15.199   8.3722   52.457   11.570   45.349   13.057 7.108070 17.44565     ? 
1 1 1   14   16   35 o   62.089   8.4654   27.919   6.8613  ?    36.157   10.020   20.647   9.4148   71.712   10.417   52.466   13.347 19.24607 16.93086     ? 
1 1 1   14   16   36 o   24.922   7.2943  -0.0253   4.1356  ?    5.1382   6.4473  -3.6350   5.3907   30.362   11.510   19.482   8.9640 10.87990 14.58869     ? 
1 1 1   14   16   37 o   24.684   7.4345   0.4181   4.3072  ?    2.2831   6.5547  -0.9992   5.7140   27.055   11.159   22.313   9.8269 4.741339 14.86905     ? 
1 1 1   14   16   38 o   27.956   7.9859   3.0663   4.6362  ?    2.4307   6.5440   3.7068   6.5693   27.229   11.181   28.683   11.406 -1.453783 15.97181     ? 
1 1 1   14   16   39 o   82.290   6.1607   47.959   6.6914  ?    38.129   9.3621   58.225   9.5672   73.230   9.5315   91.350   7.8082 -18.11994 12.32142     ? 
1 1 1   14   16   40 o   46.868   8.2077   16.748   5.2127  ?    21.038   7.4763   12.690   7.2717   52.947   10.891   40.790   12.282 12.15759 16.41545     ? 
1 1 1   14   16   41 o   56.443   7.2885   25.264   5.4307  ?    43.307   7.7346   7.7191   7.6269   78.755   7.3221   34.132   12.605 44.62283 14.57699     ? 
1 1 1   14   16   42 o   52.899   8.8130   23.096   6.1670  ?    18.192   9.6081   26.531   8.0422   46.739   14.128   59.059   10.539 -12.32070 17.62605     ? 
1 1 1   14   16   43 o   39.338   9.4334   8.6667   6.0849  ?    22.917   10.894   2.2055   7.3358   51.462   14.917   27.215   11.552 24.24780 18.86674     ? 
1 1 1   14   16   44 o   35.368   9.4584   9.6237   6.1528  ?    10.112   8.5491   9.0995   8.8620   35.868   13.325   34.869   13.427 0.9992981 18.91676     ? 
1 1 1   14   16   45 o   29.590   8.5143   5.0691   5.2934  ?    5.2787   7.1364   4.8128   7.8927   29.494   11.834   29.686   12.245 -0.1917706 17.02855     ? 
1 1 1   14   16   46 o   41.021   9.0826   15.410   5.6093  ?    16.863   7.5118   13.579   8.4334   43.608   12.306   38.433   13.362 5.175285 18.16516     ? 
1 1 1   14   17    0 o  266.006   7.7834  483.567   24.267  ?   468.440   47.053  489.048   28.325  262.562   13.441  269.450   7.8523 -0.000000 0.000000     ? 
1 1 1   14   17    1 o  109.078   4.9948   77.020   7.0403  ?    91.154   12.022   69.642   8.6855  116.377   7.7015  101.779   6.3623 14.59784 9.989552     ? 
1 1 1   14   17    2 o  316.258   5.3297  677.859   22.267  ?   643.384   34.117  703.443   29.390  309.099   8.2291  323.418   6.7751 -14.31818 10.65932     ? 
1 1 1   14   17    3 o  300.925   4.8703  608.492   19.648  ?   627.805   28.341  590.621   27.263  305.514   6.9161  296.335   6.8591 9.178772 9.740599     ? 
1 1 1   14   17    4 o   87.413   6.1841   50.915   7.0879  ?    48.903   9.0319   54.141   11.436   85.228   7.9008   89.598   9.5157 -4.369972 12.36813     ? 
1 1 1   14   17    5 o  100.459   5.9739   66.336   7.8523  ?    61.030   9.9027   75.323   12.888   95.215   7.7540  105.704   9.0900 -10.48900 11.94790     ? 
1 1 1   14   17    6 f  169.012   6.7279  192.557   15.228  ?   194.882   22.224  190.501   20.907  169.948   9.7494  168.076   9.2741 1.872726 13.45584     ? 
1 1 1   14   17    7 f  156.314   6.6126  164.786   13.863  ?   167.188   19.726  162.442   19.487  157.440   9.3413  155.187   9.3619 2.252563 13.22520     ? 
1 1 1   14   17    8 o  184.906   6.1475  237.044   14.593  ?   205.154   23.454  257.191   18.642  174.312   10.031  195.499   7.1091 -21.18628 12.29492     ? 
1 1 1   14   17    9 o   67.412   7.3312   34.200   5.3841  ?    25.661   10.424   37.308   6.2877   60.342   13.243   74.483   6.2937 -14.14115 14.66236     ? 
1 1 1   14   17   10 o  252.142   5.8107  428.776   18.332  ?   427.464   32.369  429.395   22.243  251.638   9.5902  252.645   6.5638 -1.007614 11.62137     ? 
1 1 1   14   17   11 o  176.303   5.1617  214.148   11.789  ?   188.291   18.641  231.380   15.218  167.123   8.3160  185.482   6.1170 -18.35954 10.32345     ? 
1 1 1   14   17   12 o  267.114   5.0077  484.063   17.221  ?   467.279   28.438  493.781   21.639  263.272   8.0533  270.956   5.9542 -7.683777 10.01540     ? 
1 1 1   14   17   13 o  351.418   5.2416  827.593   23.852  ?   850.020   39.471  814.692   29.937  354.933   8.2909  347.903   6.4153 7.030487 10.48311     ? 
1 1 1   14   17   14 o  256.614   5.2073  444.631   17.685  ?   439.205   27.235  448.586   23.255  255.149   7.9581  258.079   6.7180 -2.930725 10.41453     ? 
1 1 1   14   17   15 o  134.183   4.7951  121.254   8.6274  ?   125.643   12.310  117.016   12.095  136.574   6.7197  131.791   6.8423 4.782806 9.590168     ? 
1 1 1   14   17   16 o  227.309   5.0775  348.078   15.338  ?   350.381   23.361  346.333   20.336  227.890   7.6426  226.728   6.6870 1.161667 10.15504     ? 
1 1 1   14   17   17 o  256.265   5.2353  444.016   17.762  ?   437.473   27.302  448.818   23.387  254.494   7.9982  258.036   6.7574 -3.541763 10.47060     ? 
1 1 1   14   17   18 o  147.183   5.1963  144.983   10.133  ?   153.964   15.795  138.701   13.209  150.964   7.8004  143.403   6.8674 7.560440 10.39269     ? 
1 1 1   14   17   19 o  222.887   5.1996  337.024   15.319  ?   325.490   23.543  345.493   20.173  219.426   7.9993  226.347   6.6448 -6.920898 10.39912     ? 
1 1 1   14   17   20 o  206.517   5.8076  287.690   15.256  ?   285.717   18.775  291.526   26.174  205.768   6.8025  207.266   9.4148 -1.497528 11.61515     ? 
1 1 1   14   17   21 o  235.885   5.1638  374.218   16.193  ?   362.636   21.374  389.820   24.808  231.727   6.8769  240.043   7.7051 -8.315857 10.32761     ? 
1 1 1   14   17   22 f  142.102   4.8213  136.476   9.1844  ?   131.315   12.990  141.635   12.987  139.394   6.9478  144.809   6.6864 -5.414688 9.642631     ? 
1 1 1   14   17   23 o   88.430   5.5507   52.995   6.5643  ?    52.904   8.9446   53.101   9.6638   88.383   7.5452   88.476   8.1432 -0.9317780E-01 11.10140     ? 
1 1 1   14   17   24 o  123.485   4.9049  103.185   8.1225  ?   105.344   11.622  101.124   11.356  124.746   6.9460  122.225   6.9272 2.521019 9.809798     ? 
1 1 1   14   17   25 o   49.078   7.4606   17.138   4.7655  ?    16.654   6.7348   17.624   6.7441   48.349   10.671   49.807   10.429 -1.458462 14.92122     ? 
1 1 1   14   17   26 o   45.023   7.8011   14.096   4.7704  ?    19.953   7.1679   9.4389   6.3915   53.017   10.451   37.028   11.584 15.98904 15.60216     ? 
1 1 1   14   17   27 o  176.360   4.8867  211.368   11.543  ?   199.298   16.378  223.280   16.270  171.283   7.1289  181.436   6.6856 -10.15251 9.773384     ? 
1 1 1   14   17   28 o  162.203   4.9092  178.900   10.667  ?   171.189   15.227  186.329   14.947  158.704   7.1534  165.702   6.7252 -6.997375 9.818320     ? 
1 1 1   14   17   29 o   98.186   5.9151   66.004   7.7216  ?    66.024   10.270   65.978   11.712   98.337   7.7860   98.035   8.9069 0.3024750 11.83022     ? 
1 1 1   14   17   30 o   91.922   6.8712   60.244   8.0133  ?    65.441   10.122   51.518   13.116   97.892   7.7091   85.953   11.377 11.93822 13.74246     ? 
1 1 1   14   17   31 o  177.143   6.3688  212.376   14.626  ?   228.542   24.354  203.256   18.291  181.841   9.9853  172.444   7.9081 9.397659 12.73754     ? 
1 1 1   14   17   32 o   60.430   8.0687   26.334   6.3156  ?    24.421   9.5936   27.797   8.3902   57.619   12.751   63.241   9.8912 -5.622375 16.13749     ? 
1 1 1   14   17   33 o   41.326   9.9106   8.3136   6.5495  ?    2.5471   7.8564   21.452   11.859   29.575   12.209   53.077   15.614 -23.50176 19.82112     ? 
1 1 1   14   17   34 o   90.357   6.1377   55.804   7.3376  ?    61.442   11.553   51.992   9.4996   93.957   9.1675   86.758   8.1634 7.198982 12.27535     ? 
1 1 1   14   17   35 o   38.456   8.2007   11.305   4.8770  ?    4.6725   8.3549   14.733   6.0065   32.090   12.830   44.823   10.218 -12.73258 16.40132     ? 
1 1 1   14   17   36 o   32.899   8.2898   7.1040   4.5902  ?    7.2791   6.8842   6.9639   6.1591   33.414   12.030   32.384   11.409 1.030270 16.57957     ? 
1 1 1   14   17   37 o   39.950   7.1493   11.106   4.9493  ?   -1.6273   7.4592   21.121   6.6151   25.044   11.118   54.856   8.9906 -29.81206 14.29862     ? 
1 1 1   14   17   38 o   36.806   8.7716   9.5968   5.0438  ?    10.658   8.0330   8.9065   6.4806   38.353   13.052   35.260   11.722 3.092915 17.54318     ? 
1 1 1   14   17   39 o   32.141   8.7257   6.1047   5.1786  ?    5.5979   8.5074   6.4031   6.5272   32.644   12.980   31.637   11.665 1.007786 17.45136     ? 
1 1 1   14   17   40 o   34.849   10.075   5.7968   7.4998  ?    4.0195   10.512   7.6393   10.703   33.231   13.951   36.468   14.541 -3.237072 20.15100     ? 
1 1 1   14   17   41 o   24.299   7.3912  -0.2145   4.1625  ?    4.1302   7.2273  -2.3711   5.0918   29.151   11.834   19.448   8.8587 9.703686 14.78239     ? 
1 1 1   14   17   42 o   31.477   8.5838   6.0705   5.1074  ?    8.4979   7.8329   4.2751   6.7364   34.362   12.757   28.592   11.488 5.769550 17.16752     ? 
1 1 1   14   17   43 f   28.161   8.5491   2.4933   5.4161  ?    4.1081   9.7439   1.7714   6.5153   30.964   13.232   25.359   10.828 5.604965 17.09826     ? 
1 1 1   14   17   44 o   49.690   8.6416   20.698   5.9408  ?    28.020   8.4761   13.627   8.3291   59.369   11.051   40.011   13.289 19.35791 17.28320     ? 
1 1 1   14   17   45 f   35.579   10.255   9.6936   6.5512  ?    8.4782   7.3005   14.720   14.845   32.373   12.254   38.785   16.446 -6.412514 20.50939     ? 
1 1 1   14   18    0 o  267.255   9.5455  482.350   34.118  ?    0.0000   0.0000  482.350   34.118  267.255   9.5455  267.255   9.5455 -0.000000 0.000000     ? 
1 1 1   14   18    1 o  327.317   6.0042  717.320   24.806  ?   736.270   43.377  708.110   30.239  330.239   9.7929  324.396   6.9498 5.843048 12.00833     ? 
1 1 1   14   18    2 o   65.958   8.4325   31.871   7.0527  ?    14.341   9.9409   49.636   10.007   46.113   14.451   85.803   8.6954 -39.68996 16.86510     ? 
1 1 1   14   18    3 o  140.261   6.5812  132.769   12.378  ?   131.252   17.636  134.242   17.378  139.460   9.4280  141.062   9.1849 -1.602020 13.16243     ? 
1 1 1   14   18    4 o  222.856   6.6752  335.615   19.912  ?   310.302   28.126  361.050   28.193  214.369   9.7817  231.343   9.0857 -16.97421 13.35033     ? 
1 1 1   14   18    5 o  213.092   6.5780  306.607   18.789  ?   294.686   26.616  318.450   26.529  208.933   9.4974  217.252   9.1039 -8.318909 13.15609     ? 
1 1 1   14   18    6 o  216.127   6.6218  315.159   19.181  ?   332.947   27.453  298.195   26.810  222.104   9.2153  210.150   9.5116 11.95421 13.24353     ? 
1 1 1   14   18    7 o  295.325   6.9750  589.762   27.600  ?   579.060   39.739  599.735   38.362  292.676   10.123  297.975   9.5983 -5.298370 13.94991     ? 
1 1 1   14   18    8 o  244.878   7.5441  401.299   20.001  ?   398.123   22.399  413.798   44.433  243.177   6.8673  246.579   13.435 -3.401276 15.08817     ? 
1 1 1   14   18    9 o  142.302   7.4222  129.991   11.609  ?   125.021   12.981  149.836   25.939  136.234   7.1040  148.371   13.034 -12.13699 14.84435     ? 
1 1 1   14   18   10 o  138.576   5.8075  128.904   10.394  ?   127.086   13.005  132.120   17.297  137.342   7.0594  139.810   9.2236 -2.467712 11.61502     ? 
1 1 1   14   18   11 o  171.280   4.6470  196.681   10.651  ?   210.950   15.732  184.606   14.471  176.984   6.6271  165.576   6.5160 11.40811 9.293933     ? 
1 1 1   14   18   12 o  255.987   4.9290  436.968   16.315  ?   458.631   27.227  424.833   20.378  260.736   7.7853  251.239   6.0472 9.497040 9.857982     ? 
1 1 1   14   18   13 o  186.129   4.9454  235.556   11.776  ?   226.491   19.698  240.597   14.690  183.173   8.0175  189.085   5.7921 -5.912170 9.890795     ? 
1 1 1   14   18   14 o  417.425   5.3474  1175.88   29.938  ?   1165.94   42.375  1185.79   42.304  415.650   7.6008  419.200   7.5237 -3.550140 10.69477     ? 
1 1 1   14   18   15 o  133.529   4.8268  120.742   8.6029  ?   108.437   12.273  132.628   12.063  126.770   7.2179  140.289   6.4105 -13.51976 9.653589     ? 
1 1 1   14   18   16 o  285.623   6.0022  554.948   21.616  ?   543.048   37.411  560.913   26.485  282.874   9.8602  288.372   6.8472 -5.498047 12.00448     ? 
1 1 1   14   18   17 o  120.381   5.3550   97.660   8.4799  ?    99.098   13.412   96.703   10.945  121.034   8.2614  119.728   6.8158 1.306923 10.71006     ? 
1 1 1   14   18   18 o   90.538   5.1473   55.539   6.2316  ?    52.038   8.9682   58.807   8.6651   87.740   7.6205   93.337   6.9215 -5.596458 10.29461     ? 
1 1 1   14   18   19 o   23.729   7.5080  -1.7831   3.6769  ?    0.0555   8.9887  -2.1526   4.0294   29.780   12.718   17.678   7.9841 12.10159 15.01608     ? 
1 1 1   14   18   20 o   38.009   6.1569   10.549   3.7094  ?    0.1037   5.6542   18.441   4.9150   23.784   10.120   52.234   7.0153 -28.44971 12.31374     ? 
1 1 1   14   18   21 o  123.007   6.6381  109.212   9.8138  ?   119.009   11.870   88.044   17.447  132.707   6.6683  113.307   11.480 19.40034 13.27613     ? 
1 1 1   14   18   22 o  140.292   4.8632  133.098   9.1451  ?   140.107   13.105  126.444   12.768  143.905   6.7894  136.678   6.9646 7.227570 9.726353     ? 
1 1 1   14   18   23 o  173.909   5.2277  204.788   12.070  ?   202.686   15.934  207.618   18.487  172.998   6.8669  174.820   7.8841 -1.822021 10.45532     ? 
1 1 1   14   18   24 o  146.172   5.3596  145.019   10.394  ?   144.410   13.717  145.840   15.928  145.946   7.0072  146.398   8.1117 -0.4523621 10.71913     ? 
1 1 1   14   18   25 o   69.856   8.5732   33.449   7.7703  ?    41.099   12.231   28.272   10.062   76.960   11.849   62.752   12.394 14.20778 17.14643     ? 
1 1 1   14   18   26 o  180.350   5.1232  220.750   12.333  ?   217.585   16.590  224.660   18.439  179.017   6.9093  181.683   7.5664 -2.665924 10.24638     ? 
1 1 1   14   18   27 o   75.613   5.9635   39.349   6.0061  ?    35.688   8.7280   42.642   8.2777   72.146   9.0194   79.080   7.8041 -6.933792 11.92702     ? 
1 1 1   14   18   28 o   96.923   5.3770   64.155   6.9879  ?    63.470   9.9818   64.814   9.7858   96.389   7.7207   97.458   7.4861 -1.069008 10.75408     ? 
1 1 1   14   18   29 o  108.994   5.9624   80.914   8.6852  ?    86.530   12.973   76.352   11.692  112.356   8.6087  105.633   8.2518 6.722191 11.92484     ? 
1 1 1   14   18   30 o   25.838   7.4914   1.6957   4.2088  ?   -0.8791   6.5449   3.5112   5.4958   24.382   10.633   27.294   10.556 -2.911404 14.98277     ? 
1 1 1   14   18   31 o   47.313   9.8262   18.199   6.5957  ?    5.7462   14.604   21.390   7.3927   40.139   16.614   54.486   10.496 -14.34634 19.65235     ? 
1 1 1   14   18   32 o   85.772   6.5910   52.454   7.3800  ?    41.571   10.867   61.771   10.055   76.872   10.539   94.673   7.9179 -17.80079 13.18196     ? 
1 1 1   14   18   33 o  172.392   7.5678  209.936   17.371  ?   179.130   24.174  242.826   24.978  158.766   11.352  186.018   10.011 -27.25186 15.13552     ? 
1 1 1   14   18   34 o   56.250   9.2471   21.692   6.3887  ?    31.083   11.928   17.914   7.5654   63.528   14.338   48.971   11.681 14.55722 18.49425     ? 
1 1 1   14   18   35 o  154.083   5.1327  165.070   10.521  ?   141.674   14.895  188.365   14.863  142.783   7.7773  165.385   6.7000 -22.60204 10.26534     ? 
1 1 1   14   18   36 o   32.711   8.2771   6.7019   4.5744  ?    8.7621   7.0620   5.2125   6.0043   35.583   12.235   29.838   11.151 5.745106 16.55419     ? 
1 1 1   14   18   37 o   27.509   7.9294   1.8422   4.6705  ?    6.2038   7.3124  -1.1630   6.0699   32.255   12.251   22.762   10.071 9.493069 15.85882     ? 
1 1 1   14   18   38 o   71.737   7.1222   36.540   6.7998  ?    42.385   10.410   32.190   8.9805   76.637   10.127   66.838   10.017 9.798431 14.24441     ? 
1 1 1   14   18   39 o   54.893   7.9258   25.718   5.9053  ?    8.9713   9.1663   37.601   7.7212   36.633   13.761   73.152   7.8692 -36.51911 15.85167     ? 
1 1 1   14   18   40 o   69.343   7.4405   35.827   6.8898  ?    35.855   10.209   35.803   9.3368   69.027   11.026   69.658   9.9931 -0.6305008 14.88097     ? 
1 1 1   14   18   41 o   33.163   6.9456   5.5844   4.7959  ?   -9.9569   7.3608   17.049   6.3220   19.265   9.3194   47.061   10.301 -27.79635 13.89119     ? 
1 1 1   14   18   42 o   24.500   7.3163   0.7446   4.4524  ?   -4.6893   6.6865   5.0734   5.9680   20.632   9.6586   28.368   10.992 -7.736908 14.63264     ? 
1 1 1   14   18   43 o   29.459   8.2267   3.7412   5.8321  ?  -14.6933   11.328   10.389   6.8028   23.051   11.244   35.867   12.012 -12.81621 16.45349     ? 
1 1 1   14   18   44 o   51.912   8.8116   23.605   6.0778  ?    20.913   8.4823   26.445   8.7130   48.312   12.862   55.511   12.048 -7.198647 17.62329     ? 
1 1 1   14   19    0 o  176.938   6.5302  211.216   15.450  ?   211.216   15.450   0.0000   0.0000  176.938   6.5302  176.938   6.5302 0.000000 0.000000     ? 
1 1 1   14   19    1 f  238.243   5.5088  382.788   17.586  ?   405.701   25.025  360.437   24.717  245.317   7.6055  231.168   7.9715 14.14876 11.01765     ? 
1 1 1   14   19    2 o  206.872   5.4698  288.559   15.177  ?   290.103   21.544  287.038   21.384  207.420   7.7439  206.324   7.7272 1.096085 10.93970     ? 
1 1 1   14   19    3 o   83.994   6.1729   46.522   6.8060  ?    42.576   8.6321   53.006   11.065   79.438   8.1015   88.550   9.3159 -9.112358 12.34585     ? 
1 1 1   14   19    4 o  242.049   5.7943  395.476   17.890  ?   395.709   22.123  395.035   30.412  242.385   6.8047  241.712   9.3805 0.6730804 11.58866     ? 
1 1 1   14   19    5 o  347.539   6.5298  819.792   29.861  ?   833.983   38.839  799.278   46.698  351.515   8.2377  343.562   10.134 7.952667 13.05956     ? 
1 1 1   14   19    6 o  166.739   5.7798  188.842   12.329  ?   191.742   15.357  183.583   20.681  168.716   6.7861  164.762   9.3581 3.953842 11.55966     ? 
1 1 1   14   19    7 o   84.376   7.1476   48.408   8.0563  ?    52.051   11.219   44.529   11.577   87.713   9.5356   81.040   10.650 6.672844 14.29529     ? 
1 1 1   14   19    8 o  282.933   5.9705  544.702   21.490  ?   553.798   26.610  527.644   36.441  286.681   6.9203  279.185   9.7313 7.495636 11.94105     ? 
1 1 1   14   19    9 o  119.174   8.2897   98.924   10.495  ?   100.510   11.755   92.690   23.303  122.101   7.1777  116.247   14.945 5.854340 16.57938     ? 
1 1 1   14   19   10 o  334.480   6.1087  750.066   26.044  ?   736.649   32.038  776.206   44.719  330.503   7.2270  338.457   9.8507 -7.954071 12.21746     ? 
1 1 1   14   19   11 o  439.829   6.6994  1312.81   37.409  ?   1317.67   46.071  1303.42   64.092  441.747   7.7755  437.911   10.912 3.835846 13.39873     ? 
1 1 1   14   19   12 o  243.535   6.7007  402.057   21.885  ?   396.630   31.024  407.433   30.878  241.876   9.5627  245.195   9.3889 -3.319458 13.40135     ? 
1 1 1   14   19   13 o  144.602   4.9155  139.461   9.1130  ?   146.478   15.507  135.760   11.263  147.230   7.8527  141.973   5.9145 5.257339 9.830930     ? 
1 1 1   14   19   14 o   20.330   5.4860   1.8318   2.2158  ?   -7.5740   5.5369   3.6253   2.4179   17.486   8.3610   23.174   7.1047 -5.687777 10.97192     ? 
1 1 1   14   19   15 o   59.527   5.7991   23.922   4.6245  ?    25.556   6.7148   22.448   6.3782   61.460   8.1455   57.595   8.2564 3.864758 11.59820     ? 
1 1 1   14   19   16 o  109.279   6.1601   80.412   8.8630  ?    78.173   11.416   83.810   14.061  107.479   7.9191  111.078   9.4379 -3.598633 12.32018     ? 
1 1 1   14   19   17 o   93.781   5.8460   61.001   7.1525  ?    67.584   9.4340   52.102   10.969  100.006   7.0330   87.555   9.3402 12.45108 11.69198     ? 
1 1 1   14   19   18 o   75.221   6.1654   39.328   6.0236  ?    42.954   7.8437   34.114   9.4046   79.683   7.3389   70.760   9.9089 8.922844 12.33070     ? 
1 1 1   14   19   19 o  219.413   5.1777  326.648   15.026  ?   321.143   23.158  330.650   19.747  217.636   7.9331  221.189   6.6558 -3.553650 10.35540     ? 
1 1 1   14   19   20 o   76.272   6.8974   40.635   6.5353  ?    37.212   11.405   42.309   7.9744   73.547   11.561   78.997   7.5260 -5.449883 13.79486     ? 
1 1 1   14   19   21 o  113.235   8.8009   94.361   10.096  ?    97.782   11.231   79.949   23.051  120.142   6.9695  106.327   16.163 13.81444 17.60172     ? 
1 1 1   14   19   22 o  115.422   5.4752   89.705   8.4089  ?    84.407   11.089   96.874   12.899  111.511   7.4137  119.333   8.0591 -7.821884 10.95045     ? 
1 1 1   14   19   23 o   56.350   8.2557   23.498   6.0535  ?    28.717   8.0074   16.537   9.2478   64.771   9.2170   47.929   13.699 16.84211 16.51143     ? 
1 1 1   14   19   24 o   73.480   5.7048   36.815   5.6191  ?    36.963   8.0966   36.678   7.8045   73.602   8.2014   73.358   7.9318 0.2439804 11.40951     ? 
1 1 1   14   19   25 o   73.448   5.6476   36.911   5.5452  ?    34.218   7.9507   39.462   7.7378   70.770   8.3759   76.127   7.5780 -5.356804 11.29525     ? 
1 1 1   14   19   26 o   72.673   5.7939   36.032   5.6391  ?    38.516   8.2389   33.842   7.7347   75.024   8.1874   70.321   8.2004 4.702225 11.58788     ? 
1 1 1   14   19   27 o   18.415   6.1395  -5.3481   3.5774  ?   -4.1792   6.3841  -5.8832   4.3192   21.436   9.8231   15.395   7.3674 6.041076 12.27891     ? 
1 1 1   14   19   28 o   41.203   8.4737   12.058   4.8887  ?    12.536   7.7763   11.746   6.2864   41.953   12.717   40.452   11.202 1.501331 16.94731     ? 
1 1 1   14   19   29 o  111.436   6.6262   85.986   9.7265  ?    85.530   15.222   86.300   12.645  110.856   10.237  112.016   8.4160 -1.160767 13.25241     ? 
1 1 1   14   19   30 o  148.012   5.6615  150.882   11.237  ?   146.144   15.806  155.723   15.977  145.621   8.0922  150.403   7.9200 -4.781952 11.32301     ? 
1 1 1   14   19   31 o   67.289   8.1260   33.441   6.5648  ?    30.281   11.534   34.955   7.9840   63.477   13.930   71.100   8.3720 -7.623142 16.25202     ? 
1 1 1   14   19   32 o  105.967   7.1119   81.150   9.0594  ?    73.829   16.595   84.258   10.813  101.278   12.216  110.656   7.2851 -9.378006 14.22371     ? 
1 1 1   14   19   33 o   66.680   8.1834   32.596   7.0827  ?    26.789   9.8682   38.765   10.172   59.545   12.741   73.814   10.274 -14.26910 16.36688     ? 
1 1 1   14   19   34 o   21.904   7.0049  -4.6094   4.5498  ?   -9.1420   6.1131   1.0198   6.8125   17.613   8.5135   26.196   11.126 -8.583124 14.00982     ? 
1 1 1   14   19   35 o   28.820   7.2493   4.4778   4.0789  ?   -2.9512   6.6328   8.9959   5.1726   22.510   10.198   35.131   10.306 -12.62151 14.49851     ? 
1 1 1   14   19   36 o   29.456   7.7929   5.0583   4.2787  ?    2.1138   6.5549   7.2444   5.6480   26.695   11.097   32.218   10.944 -5.523426 15.58585     ? 
1 1 1   14   19   37 o   50.139   8.5031   19.502   5.6318  ?    17.613   8.5466   20.952   7.4871   47.476   13.027   52.802   10.932 -5.326206 17.00627     ? 
1 1 1   14   19   38 o   26.232   7.0168  -0.9463   4.6518  ?  -16.6754   7.3938   9.3588   5.9847   16.958   8.4237   35.505   11.224 -18.54670 14.03370     ? 
1 1 1   14   19   39 o   54.148   8.7497   23.084   6.1688  ?    26.375   9.4890   20.676   8.1185   57.317   12.679   50.979   12.061 6.337723 17.49947     ? 
1 1 1   14   19   40 f   63.270   7.6094   30.118   6.2821  ?    35.245   9.4904   26.119   8.3812   68.626   10.310   57.915   11.194 10.71106 15.21883     ? 
1 1 1   14   19   41 o   32.773   8.3122   7.9638   4.8409  ?    4.4047   7.1830   10.926   6.5525   28.775   11.753   36.772   11.758 -7.996311 16.62440     ? 
1 1 1   14   19   42 o   24.524   7.5368   0.8713   4.6409  ?   -0.4733   6.7638   2.0673   6.3793   23.672   10.544   25.377   10.772 -1.704527 15.07355     ? 
1 1 1   14   19   43 o   31.654   7.9360   5.1793   5.5044  ?   -7.9994   8.2077   15.951   7.4204   20.833   10.019   42.475   12.311 -21.64180 15.87202     ? 
1 1 1   14   20    0 o  109.216   11.220   83.003   16.038  ?    0.0000   0.0000   83.003   16.038  109.216   11.220  109.216   11.220 -0.000000 0.000000     ? 
1 1 1   14   20    1 o  202.089   5.9277  272.027   15.851  ?   298.982   24.952  253.788   20.525  210.280   8.8467  193.898   7.8921 16.38260 11.85535     ? 
1 1 1   14   20    2 o  120.515   5.6183   98.204   9.0402  ?   110.155   12.894   86.650   12.678  127.779   7.5235  113.251   8.3460 14.52724 11.23651     ? 
1 1 1   14   20    3 o  259.605   5.8035  451.085   19.262  ?   441.737   23.760  469.009   32.900  255.988   6.9200  263.223   9.3185 -7.235901 11.60694     ? 
1 1 1   14   20    4 o  114.917   5.8919   88.535   8.7824  ?    86.542   11.033   91.982   14.509  113.270   7.2620  116.564   9.2802 -3.294098 11.78388     ? 
1 1 1   14   20    5 o  104.008   5.9591   72.316   8.0796  ?    69.813   10.202   76.526   13.232  101.709   7.4785  106.307   9.2799 -4.598000 11.91826     ? 
1 1 1   14   20    6 o  149.713   5.7116  149.659   11.058  ?   144.919   13.805  158.147   18.473  146.581   7.0215  152.845   9.0105 -6.263428 11.42328     ? 
1 1 1   14   20    7 o  440.655   7.7546  1320.99   45.826  ?   1310.99   65.238  1330.73   64.386  438.944   11.081  442.367   10.851 -3.422119 15.50917     ? 
1 1 1   14   20    8 o  324.910   6.1385  719.011   25.348  ?   729.080   31.334  699.945   43.117  328.709   7.1069  321.112   10.011 7.597015 12.27691     ? 
1 1 1   14   20    9 o  157.646   7.3595  160.960   12.754  ?   155.360   14.277  183.100   28.386  151.742   7.0145  163.550   12.940 -11.80820 14.71893     ? 
1 1 1   14   20   10 o  226.894   5.8813  353.657   16.934  ?   365.912   21.019  330.994   28.583  232.920   6.7280  220.868   9.6484 12.05225 11.76258     ? 
1 1 1   14   20   11 f  214.703   6.0374  311.391   17.112  ?   308.205   22.257  315.997   26.759  213.536   7.7710  215.870   9.2418 -2.333801 12.07474     ? 
1 1 1   14   20   12 f  161.175   6.0624  176.244   12.890  ?   177.511   16.815  174.438   20.074  162.027   7.7373  160.322   9.3352 1.705521 12.12484     ? 
1 1 1   14   20   13 o   83.448   6.3060   47.243   7.0560  ?    48.791   10.017   45.719   9.9405   84.817   8.8054   82.080   9.0292 2.737007 12.61196     ? 
1 1 1   14   20   14 o  129.177   5.1162  116.416   8.2818  ?   102.092   14.059  124.030   10.249  122.693   8.5427  135.661   5.6324 -12.96845 10.23238     ? 
1 1 1   14   20   15 o  123.287   4.7627  102.700   7.8737  ?   101.722   11.236  103.643   11.036  122.698   6.8276  123.876   6.6422 -1.178139 9.525483     ? 
1 1 1   14   20   16 o  225.751   5.0749  345.013   15.220  ?   343.069   23.140  346.495   20.206  225.052   7.6657  226.450   6.6525 -1.397690 10.14981     ? 
1 1 1   14   20   17 o  142.231   4.7840  136.841   9.1237  ?   135.678   13.035  137.959   12.774  141.621   6.8623  142.841   6.6675 -1.219666 9.568031     ? 
1 1 1   14   20   18 o  112.872   4.9471   86.275   7.4858  ?    86.409   10.762   86.150   10.419  112.940   7.1044  112.805   6.8863 0.1352158 9.894127     ? 
1 1 1   14   20   19 f  160.631   5.2445  176.013   11.099  ?   169.705   17.231  180.486   14.510  157.971   8.1323  163.292   6.6247 -5.320908 10.48908     ? 
1 1 1   14   20   20 o   58.716   7.8571   24.556   5.5939  ?    23.220   9.9789   25.168   6.7551   56.639   13.353   60.793   8.2843 -4.153477 15.71413     ? 
1 1 1   14   20   21 o  193.994   5.5675  256.455   14.473  ?   245.145   20.558  267.567   20.378  189.672   8.0808  198.316   7.6608 -8.643082 11.13499     ? 
1 1 1   14   20   22 f   95.637   6.3429   62.684   8.1054  ?    69.610   11.558   55.982   11.370  100.932   8.5375   90.341   9.3830 10.59103 12.68575     ? 
1 1 1   14   20   23 o   40.597   8.2308   11.888   4.6751  ?    10.227   7.6202   12.890   5.9202   38.786   12.702   42.409   10.470 -3.622337 16.46152     ? 
1 1 1   14   20   24 o   57.322   7.4651   25.162   5.2458  ?    16.774   8.5207   30.282   6.6570   47.996   12.941   66.647   7.4468 -18.65093 14.93027     ? 
1 1 1   14   20   25 o   26.237   6.1238   3.3695   3.1358  ?   -3.8881   4.9379   8.2742   4.0593   18.392   8.5039   34.082   8.8141 -15.69037 12.24767     ? 
1 1 1   14   20   26 f  226.779   5.1803  349.458   15.677  ?   341.186   21.027  359.811   23.524  223.921   7.0008  229.637   7.6375 -5.715927 10.36064     ? 
1 1 1   14   20   27 o  213.887   4.8741  311.978   13.971  ?   298.434   19.819  325.355   19.697  209.185   7.0637  218.590   6.7180 -9.405350 9.748207     ? 
1 1 1   14   20   28 o  159.895   5.6262  175.784   12.066  ?   175.120   17.033  176.454   17.096  159.592   7.9569  160.199   7.9564 -0.6070099 11.25242     ? 
1 1 1   14   20   29 o  128.464   5.8533  114.138   10.048  ?   102.265   14.104  126.377   14.320  121.497   8.6547  135.432   7.8829 -13.93516 11.70657     ? 
1 1 1   14   20   30 o  116.738   5.3139   94.608   8.2170  ?    78.691   11.711  110.043   11.532  106.705   8.1825  126.772   6.7821 -20.06755 10.62783     ? 
1 1 1   14   20   31 o   28.782   8.2769   3.3368   4.7969  ?   -0.8065   9.2639   4.8548   5.6072   28.612   12.559   28.952   10.785 -0.3407555 16.55384     ? 
1 1 1   14   20   32 o   38.122   7.6390   11.481   4.5554  ?    2.7516   7.8385   15.932   5.5977   29.394   12.170   46.850   9.2362 -17.45555 15.27798     ? 
1 1 1   14   20   33 o   15.499   5.1827  -4.5281   2.8642  ?  -12.5899   5.5726  -1.6339   3.3389   14.922   7.3951   16.075   7.2632 -1.152764 10.36546     ? 
1 1 1   14   20   34 o   69.778   8.2343   35.137   7.4881  ?    31.505   9.7661   40.319   11.665   65.114   11.608   74.443   11.682 -9.329185 16.46857     ? 
1 1 1   14   20   35 o   19.478   6.2757  -3.2252   3.7497  ?   -8.5044   6.1763  -0.1436   4.7188   17.974   8.6555   20.982   9.0896 -3.007401 12.55145     ? 
1 1 1   14   20   36 o   30.800   8.9357   3.6224   6.0369  ?    0.0559   9.0580   6.4727   8.0975   28.461   12.457   33.139   12.814 -4.677874 17.87147     ? 
1 1 1   14   20   37 o   27.093   7.6646   3.4862   4.1585  ?    1.9831   6.9501   4.3244   5.1901   26.937   11.328   27.249   10.328 -0.3110619 15.32929     ? 
1 1 1   14   20   38 o   59.103   8.3215   27.235   6.3319  ?    27.141   10.049   27.297   8.1542   57.574   13.283   60.631   10.027 -3.057518 16.64293     ? 
1 1 1   14   20   39 o   26.459   7.8509   2.4154   4.5683  ?    2.8225   7.5324   2.1785   5.7457   27.985   11.782   24.932   10.379 3.053280 15.70178     ? 
1 1 1   14   20   40 f   32.508   8.6940   7.6637   5.1241  ?    6.9459   8.4055   8.0882   6.4642   32.369   12.892   32.647   11.668 -0.2785149 17.38795     ? 
1 1 1   14   20   41 o   43.540   8.4805   16.902   5.7774  ?    6.7658   9.2170   23.462   7.4149   32.546   13.306   54.533   10.519 -21.98641 16.96104     ? 
1 1 1   14   20   42 o   46.067   9.2782   19.371   6.0131  ?    20.046   8.5264   18.704   8.4813   46.961   13.061   45.173   13.181 1.787983 18.55636     ? 
1 1 1   14   21    0 o  436.062   11.028  1287.39   64.407  ?    0.0000   0.0000  1287.39   64.407  436.062   11.028  436.062   11.028 -0.000000 0.000000     ? 
1 1 1   14   21    1 o  145.279   7.2576  144.471   13.934  ?   115.422   19.564  174.375   19.850  130.166   11.205  160.392   9.2267 -30.22653 14.51529     ? 
1 1 1   14   21    2 o  114.010   5.7620   88.438   8.7288  ?    74.644   12.346  102.227   12.343  104.992   8.7666  123.029   7.4799 -18.03752 11.52399     ? 
1 1 1   14   21    3 o  335.629   7.1559  763.874   32.182  ?   810.061   46.611  721.799   44.488  345.330   10.063  325.928   10.177 19.40253 14.31182     ? 
1 1 1   14   21    4 o  102.387   6.3531   74.416   8.1810  ?    83.052   10.333   59.909   13.393  110.939   6.9440   93.834   10.641 17.10498 12.70621     ? 
1 1 1   14   21    5 o  273.635   5.8588  502.338   20.488  ?   492.673   25.271  520.877   34.999  270.182   6.9732  277.088   9.4169 -6.906036 11.71768     ? 
1 1 1   14   21    6 o  169.468   5.7917  196.975   12.519  ?   203.363   15.615  185.484   20.944  173.615   6.7056  165.322   9.4450 8.293243 11.58336     ? 
1 1 1   14   21    7 o  178.553   6.2141  218.715   14.651  ?   234.951   19.564  197.980   22.109  186.385   7.8257  170.720   9.6551 15.66502 12.42827     ? 
1 1 1   14   21    8 o  176.303   5.9778  208.346   13.979  ?   196.427   18.246  225.286   21.751  170.361   7.9850  182.246   8.8982 -11.88559 11.95566     ? 
1 1 1   14   21    9 o  228.419   7.6803  359.392   18.864  ?   361.741   21.163  350.309   41.614  231.448   6.8172  225.391   13.765 6.057770 15.36063     ? 
1 1 1   14   21   10 o   55.398   7.9109   21.940   5.6491  ?    24.245   7.3505   18.614   8.8295   59.738   9.1736   51.057   12.891 8.681061 15.82183     ? 
1 1 1   14   21   11 o   78.272   6.6305   41.451   6.7937  ?    40.704   8.6726   42.638   10.930   77.477   8.3455   79.068   10.306 -1.591270 13.26104     ? 
1 1 1   14   21   12 o  117.898   6.2273   93.864   9.7395  ?    90.844   12.770   98.063   15.059  115.740   8.2256  120.057   9.3518 -4.316856 12.45459     ? 
1 1 1   14   21   13 o  151.099   5.5432  154.756   11.233  ?   154.609   16.010  154.899   15.764  151.014   7.9041  151.183   7.7737 -0.1684113 11.08630     ? 
1 1 1   14   21   14 o   62.865   7.1194   26.997   6.0002  ?    28.182   8.5724   25.858   8.4014   64.231   9.9503   61.499   10.185 2.732258 14.23875     ? 
1 1 1   14   21   15 o  104.349   5.1036   71.956   6.7620  ?    79.428   11.869   68.365   8.2279  108.106   8.1853  100.591   6.0982 7.514824 10.20719     ? 
1 1 1   14   21   16 o  106.094   5.7855   73.304   7.8546  ?    87.360   13.740   66.481   9.5732  113.162   9.0520   99.025   7.2076 14.13770 11.57097     ? 
1 1 1   14   21   17 o   81.601   5.5295   45.124   6.0331  ?    40.362   8.3118   50.425   8.7709   77.033   8.0445   86.168   7.5887 -9.135651 11.05904     ? 
1 1 1   14   21   18 o  102.441   5.0622   71.391   6.9392  ?    67.131   9.9383   75.444   9.6932   99.401   7.4541  105.482   6.8512 -6.080170 10.12436     ? 
1 1 1   14   21   19 o  121.602   5.3830  101.034   8.6227  ?    98.337   13.426  102.927   11.249  120.039   8.3390  123.164   6.8094 -3.124870 10.76601     ? 
1 1 1   14   21   20 o   24.916   6.6850   2.9889   3.1692  ?    0.0764   5.2289   4.6800   3.9845   22.757   9.7086   27.075   9.1924 -4.318491 13.36996     ? 
1 1 1   14   21   21 o   99.132   6.1679   67.246   8.1977  ?    67.817   11.787   66.711   11.408   99.515   8.8309   98.750   8.6132 0.7655182 12.33584     ? 
1 1 1   14   21   22 o   96.914   5.1749   64.170   6.7090  ?    59.959   9.6003   68.190   9.3796   93.729   7.6363  100.098   6.9861 -6.368263 10.34980     ? 
1 1 1   14   21   23 o  139.131   5.6209  136.340   10.137  ?   154.212   13.359  112.077   15.565  150.619   6.6124  127.644   9.0914 22.97461 11.24178     ? 
1 1 1   14   21   24 f  211.491   5.1565  304.480   14.544  ?   302.455   19.524  307.004   21.799  210.873   6.9029  212.108   7.6622 -1.235199 10.31308     ? 
1 1 1   14   21   25 o   78.259   5.9957   41.937   6.2568  ?    36.055   8.6152   48.503   9.1017   72.380   8.8740   84.138   8.0651 -11.75725 11.99141     ? 
1 1 1   14   21   26 o   46.861   7.3527   15.657   4.8141  ?    7.4152   6.6531   24.715   6.9746   33.886   11.863   59.836   8.6902 -25.95019 14.70531     ? 
1 1 1   14   21   27 o   79.460   6.3610   43.817   6.7759  ?    45.835   9.6847   41.882   9.4837   81.285   8.8828   77.635   9.1074 3.650146 12.72200     ? 
1 1 1   14   21   28 o   48.472   7.8700   17.231   5.0139  ?    15.866   7.0670   18.614   7.1147   46.430   11.426   50.514   10.826 -4.083439 15.74009     ? 
1 1 1   14   21   29 o  105.582   5.7592   77.746   8.0178  ?    74.300   12.363   80.247   10.533  103.205   8.9309  107.960   7.2742 -4.754623 11.51844     ? 
1 1 1   14   21   30 o   21.722   6.5665  -0.3182   3.5840  ?   -5.5222   6.0063   2.5593   4.4663   19.457   9.1231   23.988   9.4468 -4.531269 13.13290     ? 
1 1 1   14   21   31 o   88.118   7.1221   53.894   7.7684  ?    58.785   14.208   51.809   9.2780   89.981   11.772   86.255   8.0194 3.725281 14.24414     ? 
1 1 1   14   21   32 o   27.529   7.5109   2.9296   4.4292  ?   -5.1775   7.4624   7.3389   5.5034   22.558   10.439   32.499   10.802 -9.941408 15.02186     ? 
1 1 1   14   21   33 o  183.312   6.8169  235.798   16.147  ?   254.316   27.050  225.546   20.127  187.473   10.757  179.150   8.3759 8.322174 13.63370     ? 
1 1 1   14   21   34 o   61.469   8.9901   29.188   7.1628  ?    27.373   10.309   30.883   9.9598   59.204   13.306   63.733   12.093 -4.529434 17.98030     ? 
1 1 1   14   21   35 o   94.506   5.7797   60.986   7.2053  ?    78.492   11.316   49.050   9.3444  105.666   7.9843   83.346   8.3587 22.31961 11.55933     ? 
1 1 1   14   21   36 o   70.609   6.7904   35.985   6.3673  ?    38.330   9.8220   34.285   8.3625   72.264   10.133   68.954   9.0417 3.309639 13.58072     ? 
1 1 1   14   21   37 o   43.995   8.3271   16.055   5.1539  ?    11.219   8.1612   19.263   6.6471   37.831   13.145   50.160   10.227 -12.32854 16.65429     ? 
1 1 1   14   21   38 o   38.456   8.7192   11.991   5.1582  ?    9.8824   7.7481   13.670   6.9128   35.772   12.775   41.140   11.870 -5.367596 17.43848     ? 
1 1 1   14   21   39 o   28.480   8.0541   4.2062   4.7427  ?    7.3832   6.9952   1.5033   6.4520   31.976   12.019   24.984   10.725 6.991121 16.10827     ? 
1 1 1   14   21   40 o   21.346   6.5685  -3.3881   4.2271  ?  -14.5423   6.5711   4.4864   5.5212   15.767   7.8500   26.924   10.534 -11.15667 13.13694     ? 
1 1 1   14   21   41 o   35.268   8.6785   10.397   5.4681  ?    4.4761   7.8946   15.858   7.5811   28.473   12.029   42.063   12.513 -13.59014 17.35704     ? 
1 1 1   14   22    0 f   79.637   13.546   46.558   13.212  ?    0.0000   0.0000   46.558   13.212   79.637   13.546   79.637   13.546 -0.000000 0.000000     ? 
1 1 1   14   22    1 o  170.261   7.0324  197.674   15.965  ?   225.421   22.849  171.202   22.317  182.101   9.3546  158.420   10.503 23.68095 14.06481     ? 
1 1 1   14   22    2 o   99.311   5.7765   67.036   7.6682  ?    61.460   10.938   72.426   10.753   95.186   8.5672  103.435   7.7508 -8.249481 11.55299     ? 
1 1 1   14   22    3 o  208.602   5.4848  294.838   15.325  ?   276.665   21.651  313.082   21.694  202.096   7.9874  215.108   7.5188 -13.01187 10.96952     ? 
1 1 1   14   22    4 f  239.387   6.0699  386.884   19.197  ?   377.900   24.946  399.931   30.062  236.216   7.8736  242.557   9.2401 -6.341324 12.13972     ? 
1 1 1   14   22    5 o  184.079   5.6731  228.114   13.419  ?   224.476   16.675  234.803   22.608  182.271   6.8206  185.887   9.0674 -3.616089 11.34624     ? 
1 1 1   14   22    6 o  180.844   5.7131  221.359   13.243  ?   220.593   16.454  222.767   22.312  180.682   6.7895  181.006   9.1902 -0.3244324 11.42614     ? 
1 1 1   14   22    7 o   80.584   7.2147   44.428   7.7685  ?    48.648   10.961   40.169   11.012   84.509   9.6702   76.658   10.709 7.850784 14.42934     ? 
1 1 1   14   22    8 o  362.841   7.3053  899.639   35.538  ?   878.974   50.580  919.786   49.942  358.605   10.516  367.077   10.143 -8.471100 14.61051     ? 
1 1 1   14   22    9 o  157.760   7.9061  168.727   14.822  ?   166.473   17.292  174.970   28.777  156.595   8.2329  158.925   13.500 -2.329651 15.81221     ? 
1 1 1   14   22   10 o  172.161   6.0791  200.556   13.930  ?   193.751   18.454  209.567   21.237  168.907   8.1455  175.416   9.0261 -6.509140 12.15813     ? 
1 1 1   14   22   11 o   52.875   8.2369   20.265   5.6307  ?    21.942   7.3828   17.934   8.7059   55.790   10.243   49.960   12.902 5.830173 16.47383     ? 
1 1 1   14   22   12 o  110.683   6.3808   83.646   9.3683  ?    84.242   12.395   82.851   14.308  111.284   8.3038  110.081   9.6905 1.203224 12.76159     ? 
1 1 1   14   22   13 o  133.368   5.8673  121.616   10.056  ?   123.099   12.589  119.000   16.717  134.784   6.9636  131.953   9.4451 2.831039 11.73467     ? 
1 1 1   14   22   14 o  155.829   5.5960  165.097   11.694  ?   169.742   16.657  160.582   16.421  158.005   7.8595  153.654   7.9679 4.351654 11.19193     ? 
1 1 1   14   22   15 o  127.428   5.7850  110.673   9.8839  ?   108.719   14.089  112.566   13.870  126.286   8.3176  128.569   8.0427 -2.282974 11.57008     ? 
1 1 1   14   22   16 o   71.804   7.2893   37.629   6.2034  ?    31.594   10.814   40.588   7.5736   66.331   12.615   77.277   7.3068 -10.94588 14.57860     ? 
1 1 1   14   22   17 o  102.232   5.0633   71.487   6.8807  ?    60.969   9.7737   81.822   9.6883   94.622   7.7009  109.841   6.5759 -15.21916 10.12652     ? 
1 1 1   14   22   18 o  130.129   5.1441  115.318   8.9425  ?   117.140   12.173  113.183   13.181  131.335   6.9100  128.923   7.6222 2.411606 10.28818     ? 
1 1 1   14   22   19 o   27.162   6.4007   4.9918   2.8532  ?    0.2859   5.5002   6.7244   3.3373   23.509   9.9914   30.816   8.0029 -7.307682 12.80134     ? 
1 1 1   14   22   20 o  121.851   5.2354  101.121   8.4925  ?   102.568   12.856  100.000   11.312  122.504   7.8241  121.198   6.9585 1.305618 10.47084     ? 
1 1 1   14   22   21 o  124.923   5.4215  106.073   8.9993  ?   103.308   11.874  109.807   13.795  123.150   7.1883  126.696   8.1180 -3.545372 10.84309     ? 
1 1 1   14   22   22 o   73.053   6.7651   37.412   6.4838  ?    32.918   9.8716   40.822   8.5986   68.886   10.684   77.221   8.3017 -8.335182 13.53017     ? 
1 1 1   14   22   23 o  117.719   6.6215   95.439   10.375  ?    93.566   13.786   97.885   15.754  116.585   8.8161  118.853   9.8820 -2.268318 13.24297     ? 
1 1 1   14   22   24 o  154.080   5.4085  164.455   10.975  ?   153.356   16.867  172.604   14.453  149.157   8.4310  159.004   6.7768 -9.847672 10.81692     ? 
1 1 1   14   22   25 o   97.959   7.2229   70.543   8.9590  ?    53.528   14.019   82.290   11.648   86.638   12.064  109.280   7.9466 -22.64169 14.44578     ? 
1 1 1   14   22   26 o  172.820   8.1185  213.321   16.106  ?   208.963   32.233  214.771   18.594  169.090   14.212  176.551   7.8521 -7.461197 16.23702     ? 
1 1 1   14   22   27 o  168.514   5.3835  198.030   11.931  ?   182.956   18.350  209.071   15.705  162.373   8.4254  174.654   6.7039 -12.28055 10.76705     ? 
1 1 1   14   22   28 o   83.616   6.0115   47.397   6.6439  ?    58.665   10.492   39.856   8.5841   91.659   8.5344   75.573   8.4685 16.08644 12.02296     ? 
1 1 1   14   22   29 o   40.375   8.5787   12.261   5.0503  ?    10.270   7.7984   13.699   6.6279   37.949   12.860   42.800   11.357 -4.850647 17.15731     ? 
1 1 1   14   22   30 f   73.607   6.1892   37.762   6.0895  ?    42.408   8.9234   33.713   8.3308   77.900   8.5402   69.315   8.9605 8.584480 12.37845     ? 
1 1 1   14   22   31 o   85.619   6.8473   50.993   7.4797  ?    55.700   12.924   48.622   9.1719   87.848   10.968   83.389   8.2002 4.458763 13.69463     ? 
1 1 1   14   22   32 o   59.368   7.1397   25.763   5.5293  ?    24.839   8.1367   26.555   7.5369   57.665   10.920   61.072   9.2009 -3.406891 14.27933     ? 
1 1 1   14   22   33 o   92.490   7.1506   61.682   8.8430  ?    62.752   13.068   60.778   12.011   92.988   10.478   91.993   9.7339 0.9956131 14.30129     ? 
1 1 1   14   22   34 o   18.254   6.1281  -6.1771   4.0425  ?   -9.5082   6.5187  -4.0955   5.1530   18.118   8.7658   18.390   8.5659 -0.2717304 12.25621     ? 
1 1 1   14   22   35 o   35.503   9.1172   9.2985   5.6467  ?    10.632   7.4916   7.5446   8.5925   37.088   12.604   33.919   13.176 3.168850 18.23437     ? 
1 1 1   14   22   36 o   61.004   7.8854   29.000   6.2223  ?    32.889   8.5236   24.564   9.1045   66.845   9.5067   55.163   12.583 11.68121 15.77085     ? 
1 1 1   14   22   37 o   26.362   7.7695   2.2707   4.7281  ?    5.4502   6.5260  -1.2421   6.8597   29.390   11.465   23.334   10.489 6.056084 15.53902     ? 
1 1 1   14   22   38 o   36.710   8.5334   10.287   5.5744  ?    17.316   7.5654   1.9390   8.2451   45.739   12.133   27.680   12.003 18.05926 17.06683     ? 
1 1 1   14   22   39 o   24.959   7.5612   2.0140   4.5081  ?    1.9808   6.6516   2.0423   6.1311   25.262   10.868   24.655   10.515 0.6070805 15.12241     ? 
1 1 1   14   23    0 o   90.809   17.924   62.708   19.413  ?    0.0000   0.0000   62.708   19.413   90.809   17.924   90.809   17.924 -0.000000 0.000000     ? 
1 1 1   14   23    1 o  133.352   7.3176  122.273   12.988  ?   104.898   18.333  139.778   18.401  123.607   11.058  143.097   9.5873 -19.49047 14.63523     ? 
1 1 1   14   23    2 o  108.372   6.6454   76.696   9.4191  ?    65.313   11.823   96.472   15.584   97.913   9.0025  118.831   9.7776 -20.91853 13.29085     ? 
1 1 1   14   23    3 o  201.421   6.9542  277.135   18.752  ?   300.945   26.883  254.572   26.170  209.952   9.5464  192.890   10.115 17.06178 13.90848     ? 
1 1 1   14   23    4 o   56.846   7.5428   22.938   5.5635  ?    27.028   7.6888   18.444   8.0604   62.962   9.1045   50.731   12.029 12.23160 15.08567     ? 
1 1 1   14   23    5 o   42.164   7.8334   13.101   4.7369  ?    17.736   6.2539   6.8635   7.2549   50.149   9.6478   34.179   12.344 15.96933 15.66680     ? 
1 1 1   14   23    6 o  144.718   5.7995  143.714   10.772  ?   147.110   13.504  137.772   17.860  147.395   6.8304  142.041   9.3746 5.354462 11.59905     ? 
1 1 1   14   23    7 o  142.148   5.7093  135.988   10.517  ?   132.141   13.181  142.729   17.447  139.641   7.0372  144.656   8.9923 -5.014221 11.41854     ? 
1 1 1   14   23    8 o  207.783   6.0946  291.913   16.845  ?   277.724   22.216  311.102   25.835  202.045   8.1977  213.522   9.0207 -11.47704 12.18921     ? 
1 1 1   14   23    9 o   50.791   9.5384   19.828   6.1409  ?    21.944   6.8787   11.524   13.629   56.692   9.0460   44.890   16.796 11.80202 19.07674     ? 
1 1 1   14   23   10 o   17.105   5.5824  -4.9931   3.1580  ?   -0.6412   4.4909  -9.2498   4.4416   20.357   8.8432   13.853   6.8154 6.503822 11.16480     ? 
1 1 1   14   23   11 o  148.165   5.7740  148.888   11.025  ?   147.089   13.766  152.105   18.412  147.240   6.9703  149.090   9.2071 -1.850693 11.54797     ? 
1 1 1   14   23   12 o  101.337   5.9126   66.808   7.8385  ?    55.246   9.8582   86.683   12.925   90.012   8.1653  112.661   8.5535 -22.64870 11.82517     ? 
1 1 1   14   23   13 o  102.365   6.3904   71.632   8.6916  ?    70.864   11.504   72.653   13.266  101.867   8.4199  102.864   9.6153 -0.9976425 12.78086     ? 
1 1 1   14   23   14 o  141.689   5.7248  136.966   10.877  ?   134.658   15.460  139.228   15.306  140.474   8.2052  142.903   7.9854 -2.429047 11.44958     ? 
1 1 1   14   23   15 o  121.789   5.8114  101.305   9.4890  ?   100.067   13.571  102.489   13.273  121.023   8.3605  122.555   8.0742 -1.531647 11.62284     ? 
1 1 1   14   23   16 o   20.463   6.4208  -2.3403   3.7099  ?   -9.4247   6.4813   1.1120   4.5245   18.481   8.8914   22.445   9.2656 -3.963711 12.84168     ? 
1 1 1   14   23   17 o   76.652   5.6080   40.164   5.6924  ?    40.249   8.7753   40.102   7.4796   76.604   8.5405   76.700   7.2704 -0.9543610E-01 11.21599     ? 
1 1 1   14   23   18 o   87.078   5.6926   51.804   6.5448  ?    52.238   10.208   51.501   8.5281   87.238   8.7243   86.917   7.3151 0.3212051 11.38528     ? 
1 1 1   14   23   19 o  103.778   6.4387   75.591   8.2167  ?    69.838   14.623   78.245   9.9331  100.299   10.870  107.256   6.9046 -6.956749 12.87731     ? 
1 1 1   14   23   20 o   65.528   7.6238   31.187   6.1906  ?    27.108   10.114   33.630   7.8283   61.008   12.770   70.049   8.3318 -9.041656 15.24759     ? 
1 1 1   14   23   21 o  109.917   6.4604   82.103   9.4305  ?    68.364   12.528  100.066   14.325   99.387   9.3980  120.447   8.8670 -21.06042 12.92076     ? 
1 1 1   14   23   22 o   12.785   4.6689  -2.0606   1.3026  ?  -20.9424   7.8126  -1.5207   1.3211   16.661   8.3355   8.9086   4.2085 7.752097 9.337713     ? 
1 1 1   14   23   23 o   34.952   7.8184   8.5965   4.6640  ?    0.0223   7.9097   13.167   5.7747   27.374   11.814   42.530   10.245 -15.15660 15.63689     ? 
1 1 1   14   23   24 o   28.685   8.5154   1.6100   5.5667  ?    3.2857   7.3741  -0.6101   8.4878   29.600   11.975   27.771   12.109 1.829456 17.03083     ? 
1 1 1   14   23   25 o   79.847   5.7811   44.379   6.1557  ?    39.647   8.7961   48.921   8.6177   75.491   8.6871   84.204   7.6302 -8.712784 11.56221     ? 
1 1 1   14   23   26 o  103.723   5.7976   75.569   7.9198  ?    70.769   12.174   79.092   10.428  100.434   9.0369  107.013   7.2652 -6.579254 11.59521     ? 
1 1 1   14   23   27 o   18.011   5.8102  -2.2707   3.0337  ?   -5.7571   5.4460  -0.7021   3.6529   18.061   8.5361   17.960   7.8847 0.1011925 11.62044     ? 
1 1 1   14   23   28 o   46.367   7.4546   16.345   4.8891  ?    7.4662   7.1434   24.170   6.7058   33.918   12.249   58.816   8.5001 -24.89865 14.90913     ? 
1 1 1   14   23   29 o   39.815   7.8942   11.842   4.4716  ?    14.442   6.1880   9.0013   6.4690   44.104   10.593   35.525   11.707 8.578114 15.78839     ? 
1 1 1   14   23   30 o   41.938   8.4542   13.083   5.1534  ?    8.6858   7.0664   18.078   7.5317   35.143   12.230   48.733   11.676 -13.59045 16.90847     ? 
1 1 1   14   23   31 o  101.654   7.2872   76.622   9.5893  ?    64.840   14.821   85.105   12.576   93.598   11.806  109.711   8.5464 -16.11271 14.57439     ? 
1 1 1   14   23   32 o   75.616   8.8113   39.002   8.2823  ?    25.207   10.182   65.980   14.239   56.480   13.603   94.753   11.204 -38.27286 17.62256     ? 
1 1 1   14   23   33 o   80.900   7.2129   48.155   7.8257  ?    48.428   11.171   47.892   10.967   81.074   10.272   80.726   10.128 0.3481903 14.42578     ? 
1 1 1   14   23   34 f   31.472   7.9680   6.0893   4.5447  ?    11.272   6.7085   1.6929   6.1785   37.824   11.874   25.120   10.629 12.70410 15.93597     ? 
1 1 1   14   23   35 o  102.487   6.6665   77.065   9.1325  ?    70.008   12.356   85.562   13.558   97.311   9.4665  107.662   9.3890 -10.35019 13.33295     ? 
1 1 1   14   23   36 o   31.707   8.0664   7.2009   4.5425  ?    3.9996   6.4640   10.324   6.3849   27.558   11.190   35.856   11.621 -8.298126 16.13278     ? 
1 1 1   14   23   37 o   22.535   7.0178  -1.4471   4.3365  ?    3.3184   6.2269  -5.9348   6.0427   26.449   10.889   18.620   8.8561 7.828596 14.03551     ? 
1 1 1   14   23   38 o   20.361   6.7379  -3.9971   4.6018  ?   -2.4998   6.6050  -5.4093   6.4149   21.428   9.8825   19.294   9.1614 2.134453 13.47575     ? 
1 1 1   14   24    0 f   90.640   12.496   59.062   14.370  ?    59.062   14.370   0.0000   0.0000   90.640   12.496   90.640   12.496 0.000000 0.000000     ? 
1 1 1   14   24    1 o   53.514   10.495   20.839   7.8001  ?    20.164   11.100   21.496   10.963   52.710   14.989   54.319   14.692 -1.609634 20.98918     ? 
1 1 1   14   24    2 o   64.972   9.7219   30.849   8.4550  ?    18.588   11.972   43.051   11.943   51.008   15.838   78.936   11.280 -27.92833 19.44385     ? 
1 1 1   14   24    3 f  118.175   5.6644   95.078   8.9591  ?   103.594   12.827   86.965   12.519  123.398   7.7498  112.952   8.2631 10.44671 11.32870     ? 
1 1 1   14   24    4 o  157.890   6.2668  164.549   12.914  ?   195.777   21.461  146.822   16.170  169.021   9.4666  146.759   8.2144 22.26167 12.53362     ? 
1 1 1   14   24    5 o  177.513   5.6579  212.122   12.955  ?   205.591   16.125  224.012   21.757  174.060   6.9067  180.967   8.9635 -6.907486 11.31577     ? 
1 1 1   14   24    6 o   97.406   5.8736   62.967   7.5121  ?    56.660   9.5203   73.372   12.228   91.222   7.7808  103.590   8.8009 -12.36709 11.74724     ? 
1 1 1   14   24    7 o   88.583   6.5765   53.528   7.7918  ?    50.358   10.545   57.340   11.564   85.735   9.1696   91.431   9.4297 -5.695190 13.15302     ? 
1 1 1   14   24    8 o  226.682   6.8389  351.857   20.759  ?   373.008   30.438  333.462   28.385  232.994   9.7398  220.371   9.6032 12.62321 13.67785     ? 
1 1 1   14   24    9 o   64.284   11.208   29.622   9.4887  ?    24.852   12.215   36.880   15.068   58.064   15.423   70.504   16.265 -12.43975 22.41505     ? 
1 1 1   14   24   10 o  187.050   8.0334  246.295   17.455  ?   250.329   20.287  234.798   34.250  191.635   7.8927  182.465   13.994 9.170319 16.06672     ? 
1 1 1   14   24   11 o   97.188   9.5020   68.629   10.238  ?    70.142   11.853   64.187   20.314  101.225   8.7299   93.151   16.880 8.073395 19.00391     ? 
1 1 1   14   24   12 o  174.278   7.3093  195.966   14.069  ?   185.997   15.735  235.686   31.409  165.343   7.0952  183.212   12.781 -17.86934 14.61863     ? 
1 1 1   14   24   13 o  126.538   7.6431  104.511   10.671  ?    99.674   11.945  123.623   23.746  120.906   7.3658  132.170   13.394 -11.26398 15.28615     ? 
1 1 1   14   24   14 o  150.950   7.6875  154.347   12.643  ?   151.423   14.174  165.729   27.964  149.093   7.0879  152.807   13.644 -3.714279 15.37502     ? 
1 1 1   14   24   15 o  160.820   5.6512  176.856   12.185  ?   171.846   17.276  181.818   17.190  158.501   8.1260  163.139   7.8558 -4.638290 11.30242     ? 
1 1 1   14   24   16 f   41.753   8.6762   12.468   5.1803  ?    12.589   7.3598   12.348   7.2928   41.938   12.290   41.568   12.249 0.3701134 17.35232     ? 
1 1 1   14   24   17 o  103.221   6.7355   74.479   9.1527  ?    79.897   12.144   67.352   13.926  107.951   8.3869   98.492   10.542 9.458298 13.47094     ? 
1 1 1   14   24   18 o  147.230   5.1757  148.629   10.165  ?   153.426   13.814  142.965   15.010  149.995   6.8662  144.466   7.7465 5.529480 10.35144     ? 
1 1 1   14   24   19 o   94.058   6.0339   61.062   7.5704  ?    60.848   11.296   61.237   10.200   93.766   8.9815   94.350   8.0602 -0.5840302 12.06788     ? 
1 1 1   14   24   20 o   51.736   6.7446   19.020   4.4879  ?    20.892   6.7546   17.540   6.0049   54.004   9.6806   49.467   9.3939 4.537079 13.48925     ? 
1 1 1   14   24   21 o   76.571   7.0349   40.234   7.0653  ?    37.388   8.9683   44.891   11.471   73.330   9.1181   79.813   10.715 -6.483681 14.06970     ? 
1 1 1   14   24   22 o   48.547   7.8487   17.337   4.9984  ?    16.456   7.2352   18.141   6.9134   47.226   11.524   49.869   10.659 -2.643036 15.69742     ? 
1 1 1   14   24   23 o   79.645   7.3106   47.682   7.0970  ?    31.514   10.497   61.295   9.6320   65.099   12.476   94.191   7.6240 -29.09205 14.62112     ? 
1 1 1   14   24   24 o  148.558   6.1725  151.405   11.610  ?   145.272   14.131  164.143   20.364  144.984   7.2665  152.132   9.9799 -7.147339 12.34504     ? 
1 1 1   14   24   25 o   44.130   9.3021   14.558   5.6037  ?    14.573   10.382   14.552   6.6566   44.133   14.839   44.127   11.221 0.6381989E-02 18.60423     ? 
1 1 1   14   24   26 o   29.168   7.7981   4.2743   4.1886  ?    7.2295   6.5298   2.2082   5.4599   33.103   11.738   25.234   10.270 7.868717 15.59623     ? 
1 1 1   14   24   27 o   93.540   5.5551   60.995   6.9448  ?    55.111   9.7993   66.932   9.8437   88.836   8.2239   98.243   7.4702 -9.406670 11.11021     ? 
1 1 1   14   24   28 o   82.069   5.9224   47.431   6.5143  ?    46.948   9.3649   47.884   9.0677   81.579   8.5586   82.560   8.1884 -0.9813766 11.84483     ? 
1 1 1   14   24   29 o   69.609   6.2916   34.400   5.8701  ?    34.493   8.4638   34.313   8.1482   69.628   9.0627   69.590   8.7295 0.3757477E-01 12.58322     ? 
1 1 1   14   24   30 o   44.252   8.0644   15.358   5.1332  ?    8.2693   7.5919   21.328   6.9672   34.818   12.619   53.686   10.045 -18.86779 16.12883     ? 
1 1 1   14   24   31 o   44.255   7.8122   15.181   5.5070  ?    3.5270   8.1947   24.778   7.4365   29.963   12.427   58.547   9.4698 -28.58443 15.62431     ? 
1 1 1   14   24   32 o   84.949   6.5630   53.589   7.3046  ?    57.742   9.6562   48.033   11.169   89.760   8.0205   80.138   10.390 9.621429 13.12596     ? 
1 1 1   14   24   33 o   45.149   8.4690   16.373   5.2231  ?    17.599   7.4024   15.158   7.3707   46.948   11.776   43.350   12.175 3.598015 16.93801     ? 
1 1 1   14   24   34 o   64.987   7.8254   31.848   6.5674  ?    40.185   10.571   26.607   8.3811   72.079   10.934   57.895   11.198 14.18402 15.65081     ? 
1 1 1   14   24   35 o   39.808   9.1584   13.404   6.1215  ?    18.615   8.0397   6.2148   9.4428   47.188   12.502   32.429   13.386 14.75892 18.31673     ? 
1 1 1   14   24   36 o   27.670   8.2348   3.3755   5.3761  ?    6.2557   6.7848  -1.4835   8.8126   29.933   11.686   25.408   11.605 4.524239 16.46954     ? 
1 1 1   14   25    0 o   61.163   17.504   31.299   12.448  ?    31.299   12.448   0.0000   0.0000   61.163   17.504   61.163   17.504 0.000000 0.000000     ? 
1 1 1   14   25    1 o  133.058   8.9069  124.192   15.141  ?   125.112   18.827  122.507   25.475  134.620   10.427  131.496   14.444 3.123688 17.81389     ? 
1 1 1   14   25    2 o  307.647   7.2449  652.746   29.880  ?   681.962   42.574  624.383   41.947  314.559   10.091  300.736   10.399 13.82336 14.48989     ? 
1 1 1   14   25    3 o  161.147   6.2041  180.562   13.084  ?   163.472   20.293  192.721   17.117  154.099   9.8181  168.194   7.5875 -14.09454 12.40823     ? 
1 1 1   14   25    4 o  105.348   5.9658   76.222   8.3843  ?    67.816   11.926   84.436   11.790   99.455   8.9402  111.241   7.9015 -11.78582 11.93151     ? 
1 1 1   14   25    5 o  106.596   5.8653   77.713   8.3804  ?    77.416   12.059   77.990   11.655  106.360   8.4531  106.833   8.1333 -0.4731293 11.73053     ? 
1 1 1   14   25    6 o   34.528   8.6593   7.2232   4.8487  ?    8.3308   8.2077   6.6294   6.0094   36.688   13.144   32.368   11.277 4.320332 17.31862     ? 
1 1 1   14   25    7 o  102.152   6.3154   71.666   8.5662  ?    71.516   11.342   71.866   13.070  102.200   8.2739  102.104   9.5435 0.9593201E-01 12.63075     ? 
1 1 1   14   25    8 o  193.001   6.1507  254.845   15.799  ?   248.922   20.972  262.618   24.024  190.664   8.2007  195.337   9.1692 -4.672684 12.30146     ? 
1 1 1   14   25    9 o   69.966   9.9262   36.184   7.4566  ?    36.751   8.3735   34.014   16.388   73.198   8.5288   66.735   17.927 6.463310 19.85238     ? 
1 1 1   14   25   10 o  185.241   5.7764  233.399   13.756  ?   229.867   17.112  239.849   23.125  183.787   6.9418  186.695   9.2347 -2.907608 11.55282     ? 
1 1 1   14   25   11 o   51.106   8.9133   19.303   6.1444  ?    14.954   9.0190   23.069   8.3935   45.584   13.668   56.628   11.444 -11.04363 17.82663     ? 
1 1 1   14   25   12 o  134.731   5.9705  125.927   10.302  ?   130.063   12.922  118.712   17.066  138.257   6.9679  131.206   9.6971 7.050568 11.94094     ? 
1 1 1   14   25   13 o  196.675   5.9538  269.550   14.889  ?   280.018   18.560  250.650   24.938  202.858   6.8211  190.493   9.7602 12.36530 11.90752     ? 
1 1 1   14   25   14 o  129.729   8.6702  129.666   12.898  ?   144.437   15.386   94.747   23.656  145.200   7.9004  114.257   15.436 30.94273 17.34050     ? 
1 1 1   14   25   15 o  228.359   7.8729  366.628   21.322  ?   367.543   24.984  364.175   40.910  231.305   8.0528  225.413   13.531 5.892334 15.74577     ? 
1 1 1   14   25   16 o   66.474   9.3244   31.781   7.7263  ?    30.784   9.4508   33.791   13.416   66.237   10.638   66.711   15.317 -0.4745178 18.64877     ? 
1 1 1   14   25   17 o  131.050   6.7334  122.519   11.421  ?   133.150   14.797  106.851   17.963  139.010   7.9358  123.090   10.880 15.91955 13.46681     ? 
1 1 1   14   25   18 o  146.228   5.1714  146.475   10.083  ?   143.929   13.493  149.694   15.172  144.961   6.9397  147.495   7.6691 -2.534439 10.34286     ? 
1 1 1   14   25   19 o   63.010   7.5855   29.344   5.9943  ?    24.415   9.4390   32.676   7.7600   57.319   12.619   68.701   8.4212 -11.38209 15.17092     ? 
1 1 1   14   25   20 o   68.799   6.2852   33.034   5.7846  ?    30.205   8.1450   35.912   8.2168   65.718   9.2401   71.879   8.5226 -6.161049 12.57038     ? 
1 1 1   14   25   21 f   28.314   7.4711   4.6122   3.8039  ?    4.4236   5.2302   4.8240   5.5426   27.834   10.406   28.794   10.723 -0.9597340 14.94218     ? 
1 1 1   14   25   22 o   28.380   7.4212   4.2816   3.8642  ?    7.2931   5.6561   1.6457   5.2916   32.507   10.953   24.253   10.017 8.253937 14.84239     ? 
1 1 1   14   25   23 o  117.937   6.9008  104.021   9.7332  ?    84.703   17.337  112.911   11.761  107.887   11.981  127.986   6.8513 -20.09869 13.80156     ? 
1 1 1   14   25   24 o   43.354   7.8895   14.648   4.8459  ?    8.2375   7.5008   19.239   6.3486   35.190   12.569   51.517   9.5388 -16.32734 15.77892     ? 
1 1 1   14   25   25 o   31.726   8.8722   5.6300   5.1917  ?    8.2004   5.5245 -13.7968   15.188   33.803   10.795   29.648   14.083 4.154396 17.74447     ? 
1 1 1   14   25   26 o   30.347   8.1107   5.1401   4.5318  ?    3.2647   6.0242   7.5850   6.8783   27.162   10.882   33.532   12.030 -6.370047 16.22140     ? 
1 1 1   14   25   27 o   59.727   7.4883   25.612   5.8120  ?    21.280   7.6035   31.699   9.0142   53.187   11.020   66.266   10.142 -13.07912 14.97666     ? 
1 1 1   14   25   28 o   53.417   7.9307   21.981   5.5780  ?    26.964   7.5635   16.040   8.2592   61.483   9.1716   45.352   12.941 16.13045 15.86143     ? 
1 1 1   14   25   29 o   43.788   8.1078   15.154   4.9981  ?    19.415   6.7723   10.057   7.4071   50.814   10.289   36.762   12.533 14.05216 16.21564     ? 
1 1 1   14   25   30 o   48.242   9.2191   18.920   6.0706  ?    20.437   9.1985   17.749   8.0802   49.693   13.465   46.791   12.596 2.902477 18.43822     ? 
1 1 1   14   25   31 o   54.185   8.0810   23.229   5.6389  ?    24.379   7.4626   21.699   8.6090   56.582   10.209   51.787   12.530 4.794720 16.16204     ? 
1 1 1   14   25   32 o   39.351   9.1216   12.723   5.4853  ?    12.617   7.0268   12.889   8.7763   39.318   12.121   39.383   13.634 -0.6435776E-01 18.24316     ? 
1 1 1   14   25   33 o   34.868   8.6101   9.4935   5.1890  ?    12.762   6.9710   5.4325   7.7705   39.374   12.062   30.362   12.290 9.011606 17.22027     ? 
1 1 1   14   25   34 f   27.902   8.2172   3.7006   4.9163  ?    4.6848   8.2481   3.1582   6.1228   29.759   12.416   26.045   10.767 3.713699 16.43439     ? 
1 1 1   14   25   35 o   19.973   6.4405  -2.9110   4.0190  ?    1.3383   5.5469  -7.6071   5.8312   22.924   9.8930   17.023   8.2492 5.900921 12.88102     ? 
1 1 1   14   26    0 o  320.019   10.362  699.914   44.374  ?   699.914   44.374   0.0000   0.0000  320.019   10.362  320.019   10.362 0.000000 0.000000     ? 
1 1 1   14   26    1 o  255.188   7.1593  450.192   24.483  ?   427.207   34.512  473.480   34.738  248.454   10.356  261.922   9.8880 -13.46825 14.31854     ? 
1 1 1   14   26    2 o  156.354   7.5426  171.092   15.473  ?   130.141   21.672  213.677   22.100  136.487   11.838  176.221   9.3500 -39.73344 15.08514     ? 
1 1 1   14   26    3 o   90.690   7.5061   58.141   8.5203  ?    53.608   14.659   60.454   10.471   87.397   12.505   93.984   8.3061 -6.587616 15.01219     ? 
1 1 1   14   26    4 o   90.432   6.4141   56.915   7.6574  ?    46.552   10.994   66.681   10.672   82.103   9.9830   98.762   8.0562 -16.65916 12.82822     ? 
1 1 1   14   26    5 o   94.375   7.4628   63.464   8.7981  ?    56.550   15.036   67.065   10.850   89.741   12.491   99.009   8.1698 -9.267921 14.92569     ? 
1 1 1   14   26    6 o  171.647   7.2965  205.434   14.084  ?   206.700   16.083  201.269   29.172  174.298   6.8793  168.996   12.870 5.302124 14.59295     ? 
1 1 1   14   26    7 o   97.176   8.0848   68.788   9.5001  ?    73.414   11.477   58.720   16.932  103.514   8.2659   90.839   13.897 12.67507 16.16957     ? 
1 1 1   14   26    8 o  155.683   7.4468  165.134   14.379  ?   159.698   17.204  177.732   26.189  152.525   8.4094  158.842   12.292 -6.316284 14.89355     ? 
1 1 1   14   26    9 o   61.671   9.3384   26.291   7.7247  ?    26.291   7.7247   0.0000   0.0000   61.671   9.3384  ?   ?       ?      ?     ? 
1 1 1   14   26   10 o   32.821   8.1279   6.6075   4.6951  ?    10.026   6.1569   1.8568   7.2579   37.516   11.303   28.126   11.683 9.390680 16.25572     ? 
1 1 1   14   26   11 o  157.484   6.7507  172.237   14.248  ?   181.951   20.374  162.939   19.933  161.923   9.3807  153.046   9.7103 8.876419 13.50135     ? 
1 1 1   14   26   12 o  195.447   6.2635  266.300   16.155  ?   275.310   21.275  254.027   24.829  199.994   7.9308  190.899   9.6968 9.094757 12.52705     ? 
1 1 1   14   26   13 o  129.710   6.5480  118.958   11.150  ?   129.529   14.805  105.104   16.949  137.048   8.0542  122.372   10.326 14.67591 13.09603     ? 
1 1 1   14   26   14 o   93.976   6.5747   61.690   8.0492  ?    62.375   10.279   60.604   12.942   95.083   8.0599   92.869   10.390 2.213951 13.14936     ? 
1 1 1   14   26   15 o   38.924   6.6526   8.4754   4.3292  ?   -1.0196   5.7100   21.313   6.6393   22.454   9.8578   55.393   8.9361 -32.93888 13.30524     ? 
1 1 1   14   26   16 o   55.193   9.1148   22.821   6.6208  ?    23.309   9.1330   22.281   9.6119   55.969   12.484   54.418   13.285 1.550343 18.22962     ? 
1 1 1   14   26   17 o   96.153   7.5483   66.124   9.6532  ?    72.013   13.288   59.542   14.047  101.143   9.7949   91.163   11.488 9.979630 15.09665     ? 
1 1 1   14   26   18 o   53.375   9.5959   21.653   6.9210  ?    17.961   9.4606   25.905   10.151   48.418   13.862   58.333   13.273 -9.915096 19.19188     ? 
1 1 1   14   26   19 o   16.279   5.1384  -0.4378   1.9255  ?   -2.5159   4.3521   0.0679   2.1470   17.903   8.1687   14.654   6.2357 3.249075 10.27675     ? 
1 1 1   14   26   20 o   79.468   7.1528   45.014   7.6072  ?    46.792   10.572   43.105   10.955   81.284   9.6968   77.652   10.518 3.631432 14.30560     ? 
1 1 1   14   26   21 o  135.963   5.8698  128.857   10.696  ?   122.019   14.987  135.955   15.270  132.192   8.4523  139.733   8.1473 -7.540970 11.73969     ? 
1 1 1   14   26   22 o  117.753   5.6784   97.382   8.8231  ?    91.509   13.493  101.769   11.662  114.178   8.8106  121.328   7.1660 -7.149574 11.35685     ? 
1 1 1   14   26   23 o   53.119   7.2770   21.560   5.0064  ?    12.430   7.1862   30.169   6.9785   40.565   12.209   65.673   7.9222 -25.10878 14.55402     ? 
1 1 1   14   26   24 o   88.230   6.2985   54.980   7.3040  ?    56.587   11.590   53.922   9.4071   88.827   9.7280   87.633   8.0032 1.193718 12.59700     ? 
1 1 1   14   26   25 o  101.316   6.2943   73.744   8.3538  ?    77.611   10.919   68.286   12.973  105.249   7.7345   97.382   9.9322 7.867767 12.58851     ? 
1 1 1   14   26   26 o   56.926   9.8914   26.367   7.5528  ?    21.466   11.471   30.117   10.035   51.217   15.428   62.636   12.383 -11.41913 19.78276     ? 
1 1 1   14   26   27 o  143.055   5.1067  143.874   9.7718  ?   132.149   13.821  155.595   13.818  136.945   7.5241  149.165   6.9066 -12.22008 10.21336     ? 
1 1 1   14   26   28 f   63.701   6.6299   29.763   5.6415  ?    33.091   8.0716   26.584   7.8882   67.440   8.9231   59.961   9.8081 7.479397 13.25970     ? 
1 1 1   14   26   29 o   25.526   7.4039   2.4466   4.1081  ?    4.3641   5.8614   0.5952   5.7594   27.707   10.850   23.345   10.078 4.362570 14.80786     ? 
1 1 1   14   26   30 o   47.095   8.1790   19.774   5.8905  ?    6.6312   9.6865   27.487   7.4202   33.194   13.613   60.996   9.0697 -27.80164 16.35792     ? 
1 1 1   14   26   31 o   22.607   6.8643  -0.5385   4.0203  ?   -5.2726   5.7120   4.1088   5.6594   18.409   8.7133   26.804   10.609 -8.394571 13.72864     ? 
1 1 1   14   26   32 o   44.762   8.8882   16.859   5.5005  ?    16.011   7.1993   18.047   8.5254   43.859   11.924   45.665   13.184 -1.805836 17.77641     ? 
1 1 1   14   26   33 o   26.525   7.7108   3.4535   4.3223  ?    1.6886   5.5010   6.3010   6.9874   23.264   9.9424   29.786   11.789 -6.521755 15.42157     ? 
1 1 1   14   27    2 o  124.508   15.531  114.135   25.938  ?    0.0000   0.0000  114.135   25.938  ?   ?   124.508   15.531      ?      ?     ? 
1 1 1   14   27    3 o   37.818   9.7376   10.333   4.9690  ?    0.0000   0.0000   10.333   4.9690  ?   ?    37.818   9.7376      ?      ?     ? 
1 1 1   14   27    4 o  156.740   5.7119  169.991   11.943  ?   151.899   17.034  187.481   16.749  148.242   8.5671  165.238   7.5570 -16.99649 11.42377     ? 
1 1 1   14   27    5 o   39.865   8.1050   11.693   4.5841  ?    9.7592   7.1221   13.060   5.9898   37.402   12.282   42.329   10.579 -4.926586 16.20999     ? 
1 1 1   14   27    6 o   76.941   7.0436   40.807   7.0534  ?    43.911   11.619   38.995   8.8759   78.883   10.982   74.999   8.8234 3.883583 14.08724     ? 
1 1 1   14   27    7 o   57.199   7.9250   23.628   5.9495  ?    20.240   8.4080   27.025   8.4196   52.296   12.209   62.103   10.108 -9.806984 15.84991     ? 
1 1 1   14   27    8 o  155.011   7.0974  168.490   14.639  ?   166.887   22.053  169.753   19.573  153.912   10.683  156.109   9.3475 -2.197540 14.19488     ? 
1 1 1   14   27    9 o  187.810   8.7277  267.514   18.556  ?   284.452   21.664  220.867   35.952  203.126   7.9515  172.494   15.539 30.63191 17.45537     ? 
1 1 1   14   27   10 o  128.069   6.5508  116.344   11.005  ?   129.089   14.707  100.128   16.590  136.785   8.0163  119.353   10.363 17.43190 13.10169     ? 
1 1 1   14   27   11 o  116.780   7.3760   91.665   10.772  ?    84.447   12.865  108.589   19.701  110.300   8.6961  123.260   11.916 -12.96056 14.75190     ? 
1 1 1   14   27   12 o   69.458   8.6502   34.100   7.2533  ?    32.353   8.6544   38.223   13.296   67.971   9.4926   70.945   14.464 -2.973427 17.30035     ? 
1 1 1   14   27   13 o  141.049   7.3776  134.193   12.766  ?   124.644   15.039  158.818   24.151  133.874   8.3754  148.225   12.148 -14.35046 14.75517     ? 
1 1 1   14   27   14 o  199.431   7.6660  277.709   18.263  ?   269.744   21.344  299.478   35.287  196.969   8.0790  201.893   13.031 -4.924316 15.33195     ? 
1 1 1   14   27   15 o   34.322   8.9811   7.2627   5.6686  ?    10.163   7.2931   2.8366   9.0095   37.609   12.432   31.036   12.965 6.573490 17.96216     ? 
1 1 1   14   27   16 o  105.432   7.9790   80.847   11.111  ?    75.743   16.874   84.755   14.764  101.719   12.368  109.145   10.085 -7.425911 15.95807     ? 
1 1 1   14   27   17 o   59.096   8.9319   26.173   6.8505  ?    23.374   9.2484   29.576   10.197   55.511   12.697   62.681   12.566 -7.169842 17.86378     ? 
1 1 1   14   27   18 o   46.054   11.794   14.880   8.0081  ?    13.027   19.537   15.254   8.7795   47.241   19.349   44.867   13.493 2.374367 23.58887     ? 
1 1 1   14   27   19 o   40.221   9.1393   9.7457   5.0171  ?    17.986   10.201   7.1164   5.7622   48.159   14.557   32.283   11.054 15.87612 18.27866     ? 
1 1 1   14   27   20 o   31.977   7.0023   7.3797   3.4150  ?    4.9610   5.0690   9.3898   4.6211   28.255   10.300   35.699   9.4882 -7.443981 14.00450     ? 
1 1 1   14   27   21 o   68.512   6.1273   33.229   5.6249  ?    33.943   7.8404   32.473   8.0745   69.368   8.4267   67.657   8.8976 1.710129 12.25467     ? 
1 1 1   14   27   22 o  101.519   5.9082   70.973   7.9253  ?    83.079   12.605   63.059   10.192  108.311   8.6768   94.728   8.0213 13.58274 11.81639     ? 
1 1 1   14   27   23 o   68.252   8.3225   34.444   7.3607  ?    37.558   11.496   32.281   9.5827   69.955   12.720   66.549   10.735 3.405540 16.64505     ? 
1 1 1   14   27   24 o   98.977   6.0042   68.879   7.8027  ?    72.921   12.499   66.298   9.9878  100.825   9.2425   97.129   7.6665 3.696526 12.00830     ? 
1 1 1   14   27   25 o   46.001   8.9088   16.941   5.5671  ?    16.949   7.0754   16.929   9.0201   46.551   11.418   45.451   13.678 1.100914 17.81758     ? 
1 1 1   14   27   26 o   28.688   7.6394   4.8576   4.1672  ?    1.7775   5.9428   7.8374   5.8451   24.849   10.464   32.527   11.133 -7.677309 15.27883     ? 
1 1 1   14   27   27 o   31.093   7.3733   5.8050   4.1295  ?   -0.0215   5.6864   12.306   6.0066   22.600   9.8818   39.586   10.946 -16.98517 14.74654     ? 
1 1 1   14   27   28 o   53.882   7.7782   22.986   5.4303  ?    23.812   7.6309   22.139   7.7291   55.098   10.711   52.666   11.281 2.431946 15.55649     ? 
1 1 1   14   27   29 o   43.532   8.1887   15.460   4.8766  ?    14.145   6.8575   16.805   6.9362   41.522   11.772   45.541   11.386 -4.018940 16.37736     ? 
1 1 1   14   27   30 o   22.427   6.9186  -0.0670   4.0500  ?   -3.2357   6.0204   2.5522   5.4736   20.275   9.3802   24.579   10.173 -4.304134 13.83726     ? 
1 1 1   14   27   31 o   16.994   5.5930  -3.2327   3.1822  ?   -0.6574   3.9428  -8.0448   5.3896   18.028   8.0387   15.960   7.7785 2.068870 11.18595     ? 
1 1 1   14   28    0 o   51.980   25.435   30.542   20.998  ?    0.0000   0.0000   30.542   20.998   51.980   25.435   51.980   25.435 -0.000000 0.000000     ? 
1 1 1   14   28    1 o   65.535   14.995   35.504   15.254  ?    27.985   21.256   43.487   21.903   59.298   21.161   71.772   21.250 -12.47427 29.98957     ? 
1 1 1   14   28    2 o  124.891   17.143  119.314   28.717  ?    0.0000   0.0000  119.314   28.717  ?   ?   124.891   17.143      ?      ?     ? 
1 1 1   14   28    3 o   84.786   11.165   49.503   8.5519  ?    62.736   23.816   47.544   9.1630   86.729   20.751   82.843   8.2462 3.885597 22.32930     ? 
1 1 1   14   28    4 o  129.390   9.7504  118.594   14.845  ?   132.137   29.468  113.988   17.185  131.568   16.699  127.212   10.072 4.356148 19.50078     ? 
1 1 1   14   28    5 o  259.059   7.1172  472.839   24.706  ?   502.704   35.484  444.739   34.420  267.196   9.9011  250.921   10.227 16.27521 14.23450     ? 
1 1 1   14   28    6 o  193.698   6.9338  264.581   17.988  ?   249.782   25.497  279.247   25.383  188.005   10.111  199.391   9.4909 -11.38521 13.86753     ? 
1 1 1   14   28    7 o  220.272   8.5270  348.654   24.662  ?   339.067   31.660  363.449   39.329  218.013   10.827  222.531   13.176 -4.518661 17.05395     ? 
1 1 1   14   28    8 o   86.108   8.8355   53.896   10.040  ?    53.007   13.061   55.181   15.697   85.854   11.342   86.362   13.551 -0.5075760 17.67096     ? 
1 1 1   14   28    9 o   34.212   12.943   6.9799   8.1423  ?    6.9799   8.1423   0.0000   0.0000   34.212   12.943  ?   ?       ?      ?     ? 
1 1 1   14   28   10 o   84.039   11.612   58.024   12.382  ?    44.565   19.448   67.199   16.057   72.309   19.574   95.769   12.500 -23.46080 23.22460     ? 
1 1 1   14   28   11 o  161.624   6.8700  185.089   14.892  ?   182.574   21.060  187.605   21.061  160.463   9.7851  162.784   9.6457 -2.320435 13.74005     ? 
1 1 1   14   28   12 o   25.456   6.7724   3.5619   2.9910  ?    3.5308   5.3168   3.5764   3.6178   26.661   10.363   24.250   8.7221 2.410927 13.54472     ? 
1 1 1   14   28   13 o   95.366   6.4287   62.337   8.1083  ?    54.618   10.456   73.983   12.843   88.267   8.8313  102.465   9.3445 -14.19738 12.85738     ? 
1 1 1   14   28   14 o  124.109   6.6369  109.156   10.949  ?   114.240   14.779  102.971   16.301  127.800   8.6219  120.418   10.092 7.381508 13.27379     ? 
1 1 1   14   28   15 o   55.206   9.6448   23.341   7.0997  ?    26.433   10.476   20.714   9.6551   58.623   13.588   51.789   13.691 6.834053 19.28956     ? 
1 1 1   14   28   16 o   66.075   8.4010   32.394   7.0735  ?    18.182   9.5213   49.899   10.567   48.288   13.930   83.861   9.3946 -35.57227 16.80198     ? 
1 1 1   14   28   17 o   49.692   9.6037   19.513   6.5288  ?    18.204   10.399   20.364   8.3879   47.895   14.743   51.490   12.312 -3.595158 19.20747     ? 
1 1 1   14   28   18 o   30.555   7.6555   5.1299   4.9117  ?  -11.0253   9.5073   11.012   5.7365   22.804   10.918   38.306   10.735 -15.50204 15.31105     ? 
1 1 1   14   28   19 o   61.648   8.1446   28.414   6.5813  ?    25.699   9.2908   31.149   9.3239   57.841   12.351   65.454   10.620 -7.612980 16.28917     ? 
1 1 1   14   28   20 o   61.376   8.1067   27.713   6.5064  ?    32.729   9.8650   23.851   8.6559   66.874   10.998   55.878   11.913 10.99660 16.21344     ? 
1 1 1   14   28   21 o   79.478   5.8644   44.777   6.2347  ?    41.198   8.8213   48.349   8.8131   76.122   8.6397   82.834   7.9322 -6.711838 11.72883     ? 
1 1 1   14   28   22 o   21.861   4.0107   4.4209   1.3000  ?   -3.6555   3.7546   5.5211   1.3857   15.207   7.1566   28.515   3.6231 -13.30779 8.021478     ? 
1 1 1   14   28   23 o   70.561   6.3543   36.715   5.8755  ?    28.575   8.3506   44.696   8.2685   62.016   10.039   79.107   7.7927 -17.09123 12.70863     ? 
1 1 1   14   28   24 o   68.981   7.3121   35.537   6.6910  ?    35.906   10.232   35.262   8.8444   68.756   11.095   69.207   9.5277 -0.4515762 14.62424     ? 
1 1 1   14   28   25 o   91.619   5.8735   60.733   7.2061  ?    58.802   9.8604   62.946   10.557   90.186   8.1514   93.052   8.4585 -2.865967 11.74704     ? 
1 1 1   14   28   26 o   61.255   8.7999   31.782   6.5462  ?    33.830   7.9075   27.323   11.670   67.745   8.7024   54.766   15.298 12.97931 17.59970     ? 
1 1 1   14   28   27 o   23.572   6.2691  -0.9715   3.4662  ?   -8.8623   4.7038   8.4040   5.1273   14.271   7.0197   32.874   10.389 -18.60222 12.53814     ? 
1 1 1   14   28   28 o   52.745   7.9996   22.435   5.4895  ?    18.483   7.3902   27.300   8.1995   47.113   11.738   58.377   10.872 -11.26342 15.99911     ? 
1 1 1   14   28   29 o   27.030   7.4173   4.4727   4.1965  ?    7.9403   5.4155  -0.7390   6.6392   31.331   10.716   22.728   10.258 8.602917 14.83470     ? 
1 1 1   14   29    0 f   55.319   19.751   29.086   13.375  ?    0.0000   0.0000   29.086   13.375   55.319   19.751   55.319   19.751 -0.000000 0.000000     ? 
1 1 1   14   29    1 o  167.920   7.5983  202.115   17.112  ?   205.419   24.366  198.899   24.038  169.289   10.731  166.551   10.760 2.737717 15.19662     ? 
1 1 1   14   29    2 o   63.369   11.471   32.177   9.8050  ?    34.957   14.077   29.558   13.665   66.175   16.029   60.564   16.413 5.611149 22.94132     ? 
1 1 1   14   29    3 o  212.011   8.0140  315.921   19.115  ?   340.448   40.215  308.762   21.727  213.120   14.068  210.902   7.6804 2.217972 16.02809     ? 
1 1 1   14   29    4 o   76.914   10.049   41.361   7.2539  ?    50.652   19.154   39.805   7.8377   78.107   18.557   75.720   7.7171 2.386879 20.09797     ? 
1 1 1   14   29    5 o  195.798   6.3029  269.544   16.254  ?   266.279   25.377  271.815   21.165  193.929   9.7561  197.667   7.9829 -3.737564 12.60583     ? 
1 1 1   14   29    6 o   43.120   10.932   11.031   6.3151  ?    18.286   15.940   9.6803   6.8779   49.467   18.230   36.774   12.069 12.69279 21.86325     ? 
1 1 1   14   29    7 o  119.388   7.9495   87.061   11.126  ?   138.168   23.807   72.780   12.585  137.066   12.949  101.710   9.2247 35.35597 15.89893     ? 
1 1 1   14   29    8 o   88.824   7.7362   56.434   9.1824  ?    58.303   13.666   54.895   12.398   89.954   11.326   87.693   10.541 2.261597 15.47233     ? 
1 1 1   14   29    9 o   75.712   10.981   41.869   10.262  ?    35.279   12.417   56.065   18.226   67.677   14.135   83.747   16.810 -16.06990 21.96299     ? 
1 1 1   14   29   10 o  119.291   6.5584   99.855   10.457  ?    92.576   14.091  108.779   15.602  114.550   9.1708  124.031   9.3781 -9.480431 13.11685     ? 
1 1 1   14   29   11 o   40.028   8.6649   10.975   5.8150  ?    2.1437   8.2622   19.644   8.1858   29.270   12.332   50.786   12.175 -21.51620 17.32970     ? 
1 1 1   14   29   12 o   80.701   7.3856   46.960   7.9752  ?    46.258   10.879   47.775   11.725   80.231   10.110   81.171   10.770 -0.9396973 14.77125     ? 
1 1 1   14   29   13 o   34.728   7.3860   5.5184   5.0838  ?   -7.7160   7.2955   18.011   7.0881   20.600   9.7781   48.855   11.073 -28.25533 14.77204     ? 
1 1 1   14   29   14 o  165.783   6.0350  190.964   12.987  ?   181.649   16.267  207.338   21.566  161.247   7.5212  170.320   9.4401 -9.073196 12.06994     ? 
1 1 1   14   29   15 o   37.030   9.2948   9.4613   5.9320  ?    6.0727   8.3744   12.874   8.4039   32.982   12.953   41.079   13.334 -8.096573 18.58953     ? 
1 1 1   14   29   16 o  124.134   6.8013  114.434   10.655  ?   125.398   13.478   96.158   17.401  133.935   7.5024  114.333   11.347 19.60202 13.60267     ? 
1 1 1   14   29   17 o   41.666   9.2835   13.351   5.9808  ?    9.2248   8.6746   17.089   8.2572   36.585   13.454   46.748   12.796 -10.16266 18.56694     ? 
1 1 1   14   29   18 o   42.174   9.5215   14.966   7.2305  ?   -5.0081   14.677   21.367   8.3088   31.939   14.730   52.410   12.069 -20.47102 19.04309     ? 
1 1 1   14   29   19 o   25.590   7.9967  -0.8443   5.4160  ?    2.0009   8.0425  -3.2052   7.3262   28.129   12.021   23.052   10.549 5.076389 15.99347     ? 
1 1 1   14   29   20 o   32.515   9.7402   0.7070   6.9160  ?   -4.5244   8.1896   13.714   12.913   23.506   10.898   41.524   16.147 -18.01814 19.48047     ? 
1 1 1   14   29   21 o   52.065   7.9584   22.272   5.3411  ?    16.310   8.7738   25.782   6.7322   44.358   13.522   59.773   8.3970 -15.41518 15.91687     ? 
1 1 1   14   29   22 o   37.592   7.3727   11.302   4.1641  ?    5.7148   6.2571   15.743   5.5789   29.688   11.318   45.497   9.4509 -15.80897 14.74539     ? 
1 1 1   14   29   23 o   40.219   7.0076   12.905   4.2003  ?    5.7640   6.1814   19.030   5.7250   29.431   11.243   51.006   8.3681 -21.57466 14.01523     ? 
1 1 1   14   29   24 o   26.029   7.3396   3.6237   3.8853  ?    2.4631   5.6651   4.6546   5.3388   24.872   10.326   27.187   10.433 -2.315260 14.67922     ? 
1 1 1   14   29   25 o   40.687   8.4282   14.517   5.0849  ?    9.1851   8.8589   17.137   6.2098   34.743   13.412   46.632   10.211 -11.88890 16.85648     ? 
1 1 1   14   29   26 o   39.802   7.0858   14.482   4.7325  ?    21.198   5.7838   0.8758   8.2321   53.425   8.0713   26.179   11.649 27.24612 14.17156     ? 
1 1 1   14   30    0 o   62.377   23.119   39.162   17.956  ?    39.162   17.956   0.0000   0.0000   62.377   23.119   62.377   23.119 0.000000 0.000000     ? 
1 1 1   14   30    1 o   28.395   9.2049  -9.4239   8.5234  ?    2.5887   11.863 -22.2436   12.255   33.825   14.532   22.966   11.303 10.85964 18.40978     ? 
1 1 1   14   30    2 o   53.013   12.953   23.142   11.456  ?    16.647   16.116   29.777   16.287   47.231   18.127   58.796   18.509 -11.56446 25.90664     ? 
1 1 1   14   30    3 f   37.084   7.8534   10.897   3.5416  ?    1.6034   11.547   11.862   3.7210   32.764   14.206   41.405   6.7001 -8.640976 15.70690     ? 
1 1 1   14   30    4 o  100.620   7.1253   67.984   8.8569  ?    85.945   16.744   61.006   10.436  108.165   11.541   93.076   8.3597 15.08913 14.25067     ? 
1 1 1   14   30    5 o   67.551   9.2634   38.078   6.8862  ?    28.594   13.931   41.145   7.9216   58.405   16.851   76.696   7.7005 -18.29032 18.52680     ? 
1 1 1   14   30    6 o   83.587   7.1313   50.348   7.8414  ?    38.800   10.809   63.178   11.393   72.872   11.059   94.301   9.0072 -21.42927 14.26256     ? 
1 1 1   14   30    7 o   57.598   10.368   26.041   7.6348  ?    28.285   13.601   25.008   9.2254   58.157   16.611   57.039   12.411 1.117664 20.73538     ? 
1 1 1   14   30    8 o   88.250   8.1872   62.295   8.3462  ?    32.914   12.206   88.098   11.438   64.260   14.505  112.240   7.5979 -47.97987 16.37440     ? 
1 1 1   14   30    9 o   72.693   9.4575   30.675   7.9845  ?    20.664   9.0044   67.511   17.272   51.411   13.039   93.975   13.703 -42.56474 18.91497     ? 
1 1 1   14   30   10 o   33.702   9.0159   7.0341   5.6236  ?    8.6481   7.9582   5.4245   7.9476   35.542   12.914   31.863   12.585 3.678848 18.03185     ? 
1 1 1   14   30   11 o   74.532   7.9491   42.628   7.3428  ?    48.162   9.5293   34.541   11.520   82.468   8.6149   66.595   13.362 15.87278 15.89815     ? 
1 1 1   14   30   12 o   65.056   8.0050   30.403   6.6936  ?    22.607   8.6728   41.887   10.526   54.143   12.231   75.969   10.330 -21.82616 16.00991     ? 
1 1 1   14   30   13 o  104.452   6.7006   78.539   9.0974  ?    78.565   11.563   78.496   14.738  105.386   8.1802  103.518   10.615 1.868233 13.40114     ? 
1 1 1   14   30   14 f  154.889   6.3217  174.974   12.492  ?   181.663   15.677  163.342   20.674  160.776   7.2696  149.001   10.344 11.77443 12.64337     ? 
1 1 1   14   30   15 o   40.297   8.8259   12.311   5.9941  ?    20.396   8.2624   3.3272   8.7090   50.555   12.302   30.038   12.659 20.51678 17.65177     ? 
1 1 1   14   30   16 o  113.042   6.4968   92.445   9.5403  ?    89.354   12.019   97.712   15.686  111.627   8.0274  114.456   10.217 -2.828773 12.99367     ? 
1 1 1   14   30   17 o   76.841   7.2434   43.060   7.3514  ?    38.567   9.4470   49.958   11.705   72.241   9.7495   81.441   10.715 -9.200356 14.48689     ? 
1 1 1   14   30   18 o   33.929   9.7443   5.8756   6.4845  ?    11.473   11.703   3.3960   7.7895   39.026   15.317   28.831   12.050 10.19584 19.48866     ? 
1 1 1   14   30   19 f   93.945   8.1960   67.297   9.9818  ?    75.538   16.658   62.680   12.468   96.840   12.824   91.049   10.210 5.791084 16.39208     ? 
1 1 1   14   30   20 o   57.103   10.497   30.452   8.1064  ?    33.307   9.9452   24.798   13.993   64.119   12.005   50.087   17.223 14.03224 20.99380     ? 
1 1 1   14   30   21 o   52.840   8.7064   22.808   5.8919  ?    22.121   7.3919   24.005   9.7567   52.910   10.782   52.769   13.673 0.1404953 17.41288     ? 
1 1 1   14   30   22 o   81.991   6.0041   50.451   6.4042  ?    38.355   9.2030   61.808   8.9175   71.208   9.6356   92.775   7.1662 -21.56730 12.00825     ? 
1 1 1   14   30   23 o   24.954   6.4673   3.6760   3.0515  ?    0.5328   4.2807   6.9234   4.3511   20.104   8.6835   29.803   9.5865 -9.698063 12.93460     ? 
1 1 1   14   30   24 o   31.478   8.3962   7.9024   4.8819  ?    6.2756   7.4900   9.1039   6.4371   29.940   12.084   33.015   11.660 -3.075527 16.79240     ? 
1 1 1   14   31    0 o   32.557   18.042   11.631   11.572  ?    0.0000   0.0000   11.631   11.572   32.557   18.042   32.557   18.042 -0.000000 0.000000     ? 
1 1 1   14   31    1 o   46.320   11.388   17.059   8.7178  ?    14.502   12.312   19.629   12.346   43.706   16.035   48.933   16.175 -5.227066 22.77614     ? 
1 1 1   14   31    2 f   50.557   13.332 -12.3978   6.4217  ?  -43.7658   8.9956   20.201   9.1704  ?   ?    50.557   13.332      ?      ?     ? 
1 1 1   14   31    3 o  101.465   8.4227   86.327   8.8128  ?    58.427   17.048   96.501   10.295   84.924   15.539  118.006   6.5043 -33.08193 16.84537     ? 
1 1 1   14   31    4 o  120.637   7.0217  108.639   9.8788  ?    97.437   18.764  112.934   11.620  113.844   12.288  127.429   6.7982 -13.58503 14.04333     ? 
1 1 1   14   31    5 o  107.286   8.5496   80.645   9.3670  ?    95.999   22.689   77.490   10.284  109.356   15.469  105.217   7.2874 4.138931 17.09916     ? 
1 1 1   14   31    6 o  100.926   6.5285   74.050   8.7131  ?    62.587   12.579   84.623   12.081   92.643   10.123  109.210   8.2471 -16.56657 13.05709     ? 
1 1 1   14   31    7 o   65.806   9.6587   32.711   7.6931  ?    40.507   14.170   29.453   9.1607   69.577   15.572   62.036   11.431 7.541683 19.31734     ? 
1 1 1   14   31    8 o   87.869   6.8186   56.249   8.0191  ?    59.007   11.818   53.895   10.917   89.726   9.8196   86.012   9.4629 3.713333 13.63711     ? 
1 1 1   14   31    9 o   76.144   11.196   54.526   10.068  ?    60.750   11.815   38.022   19.240   90.948   9.6855   61.341   20.188 29.60735 22.39142     ? 
1 1 1   14   31   10 o   32.248   8.2833   6.5686   4.9586  ?    11.491   7.0334   1.7039   6.9919   38.162   12.179   26.334   11.230 11.82773 16.56669     ? 
1 1 1   14   31   11 o  120.752   6.4933  107.354   10.131  ?   109.695   12.859  103.524   16.448  123.961   7.7338  117.543   10.433 6.418236 12.98665     ? 
1 1 1   14   31   12 o  109.823   6.7488   89.983   9.5614  ?    94.226   12.215   83.272   15.363  114.719   7.9387  104.927   10.916 9.791824 13.49751     ? 
1 1 1   14   31   13 o   32.977   8.7248   7.3585   5.3754  ?    10.375   7.3367   3.8621   7.8984   36.527   12.473   29.427   12.203 7.100388 17.44952     ? 
1 1 1   14   31   14 o   24.750   7.5046   1.1856   4.4787  ?   -0.0700   6.5767   2.2715   6.1161   23.986   10.554   25.515   10.672 -1.528318 15.00920     ? 
1 1 1   14   31   15 o   45.557   9.1237   17.780   5.9676  ?    20.923   7.9746   13.780   8.9966   50.712   11.924   40.402   13.812 10.31049 18.24744     ? 
1 1 1   14   31   16 o   39.358   9.1944   13.053   5.7762  ?    15.576   7.7622   9.9212   8.6469   43.050   12.624   35.666   13.371 7.383621 18.38877     ? 
1 1 1   14   31   17 o   79.051   8.1697   49.340   8.6249  ?    51.850   11.939   46.601   12.473   81.826   10.878   76.276   12.192 5.549866 16.33936     ? 
1 1 1   14   31   18 o   21.777   7.2611  -4.5419   4.9983  ?   -6.6789   9.4500  -3.7119   5.8895   23.795   11.246   19.759   9.1884 4.036192 14.52216     ? 
1 1 1   14   31   19 o   30.819   8.2497   4.2866   6.1211  ?    13.360   7.3815 -15.6917   10.953   39.593   12.459   22.044   10.816 17.54960 16.49939     ? 
1 1 1   14   31   20 o   28.355   8.3811   4.1428   5.4386  ?    6.9053   7.5946   1.2350   7.7918   30.866   12.267   25.844   11.424 5.021912 16.76228     ? 
1 1 1   14   32    0 o   75.496   22.115   54.437   19.453  ?    0.0000   0.0000   54.437   19.453   75.496   22.115   75.496   22.115 -0.000000 0.000000     ? 
1 1 1   14   32    1 o   70.179   10.645   42.100   9.7368  ?    36.519   13.861   47.537   13.680   64.293   16.107   76.066   13.921 -11.77327 21.28983     ? 
1 1 1   14   32    2 f   53.000   11.294   25.186   8.8855  ?    19.979   12.818   30.003   12.329   47.357   16.472   58.643   15.456 -11.28584 22.58776     ? 
1 1 1   14   32    3 o   46.123   8.1639   20.491   5.0014  ?    5.1918   12.065   23.666   5.4958   34.392   14.712   57.853   7.0824 -23.46090 16.32788     ? 
1 1 1   14   32    4 o   31.447   8.7337   6.0164   4.3368  ?    4.5393   11.523   6.2602   4.6810   33.461   14.347   29.434   9.9636 4.026735 17.46745     ? 
1 1 1   14   32    5 o   32.717   8.5654   7.5674   4.2735  ?    3.4548   11.339   8.2483   4.6137   32.494   14.084   32.940   9.7529 -0.4465866 17.13085     ? 
1 1 1   14   32    6 o   48.202   9.7935   19.723   6.0022  ?    18.088   13.573   20.121   6.6921   45.147   16.786   51.258   10.093 -6.110149 19.58692     ? 
1 1 1   14   32    7 o  141.955   7.2172  152.942   12.940  ?   145.845   21.856  156.772   16.056  136.577   11.931  147.332   8.1248 -10.75453 14.43441     ? 
1 1 1   14   32    8 o   55.484   10.588   26.651   8.1268  ?    20.725   10.788   34.427   12.358   48.213   15.045   62.756   14.903 -14.54281 21.17636     ? 
1 1 1   14   32    9 o   31.004   7.4688   6.9619   4.2667  ?   -0.2965   7.0390   11.178   5.3646   24.342   10.804   37.666   10.315 -13.32434 14.93754     ? 
1 1 1   14   32   10 o   32.977   8.4421   7.6935   5.1461  ?    12.234   7.0979   2.6618   7.4717   38.564   12.227   27.390   11.643 11.17375 16.88413     ? 
1 1 1   14   32   11 o   56.517   9.6356   28.566   7.5712  ?    19.923   11.745   34.711   9.9038   46.273   15.782   66.762   11.060 -20.48923 19.27121     ? 
1 1 1   14   32   12 o   79.624   7.4451   48.740   7.7997  ?    49.215   10.181   48.064   12.136   81.157   9.3523   78.091   11.587 3.065979 14.89025     ? 
1 1 1   14   32   13 o   27.604   8.1011   3.4431   4.9669  ?    1.8461   7.2318   4.8691   6.8336   26.326   11.329   28.882   11.583 -2.555733 16.20220     ? 
1 1 1   14   32   14 o   26.267   8.0110   1.8892   5.1354  ?    1.5067   7.4861   2.2292   7.0579   26.216   11.403   26.319   11.255 -0.1027794 16.02198     ? 
1 1 1   14   32   15 o   76.315   8.2578   47.936   7.9457  ?    49.669   10.240   45.315   12.597   80.545   9.4782   72.084   13.525 8.460960 16.51569     ? 
1 1 1   14   32   16 o   52.325   8.5563   23.916   7.7474  ?    45.732   10.953   2.0701   10.960   75.252   10.851   29.397   13.232 45.85478 17.11259     ? 
1 1 1   14   33    0 o   36.395   18.382   16.055   11.128  ?    0.0000   0.0000   16.055   11.128   36.395   18.382   36.395   18.382 -0.000000 0.000000     ? 
1 1 1   14   33    1 o   44.501   10.108   15.750   8.1463  ?    30.134   11.615   1.8238   11.429   58.148   14.842   30.855   13.727 27.29342 20.21659     ? 
1 1 1   14   33    2 o   36.426   10.315   8.6655   8.0497  ?    15.936   11.488   1.6520   11.283   42.247   15.491   30.606   13.626 11.64153 20.63080     ? 
1 1 1   14   33    3 o   67.566   8.7715   36.599   6.3229  ?    37.785   13.569   36.271   7.1461   64.183   15.855   70.949   7.5093 -6.765457 17.54304     ? 
1 1 1   14   33    4 o   28.333   8.9737   0.5713   3.6132  ?    10.904   13.881  -0.1797   3.7422   38.315   16.056   18.350   8.0201 19.96483 17.94747     ? 
1 1 1   14   33    5 o   86.191   8.8979   62.999   8.1442  ?    53.886   16.122   66.121   9.4368   76.522   16.212   95.861   7.3394 -19.33846 17.79588     ? 
1 1 1   14   33    6 o   78.001   8.9469   49.758   7.5103  ?    49.715   15.417   49.772   8.5997   73.238   16.130   82.763   7.7468 -9.525040 17.89371     ? 
1 1 1   14   33    7 o   41.044   10.459   14.152   6.7971  ?    18.645   12.948   12.443   7.9861   43.849   16.377   38.240   13.014 5.608398 20.91819     ? 
1 1 1   14   33    8 o   64.882   11.985   42.160   10.656  ?    48.803   15.252   35.827   14.893   71.291   16.305   58.474   17.571 12.81661 23.97049     ? 
1 1 1   14   33    9 o   43.030   8.9080   17.126   6.2976  ?    6.5800   9.8485   24.421   8.1911   32.043   13.481   54.017   11.648 -21.97325 17.81602     ? 
1 1 1   14   33   10 o   29.643   8.6578   5.2550   5.5760  ?    7.8933   8.4504   3.2204   7.4209   32.236   12.897   27.050   11.554 5.186268 17.31560     ? 
1 1 1   14   33   11 o   38.095   8.9726   12.319   5.5216  ?    7.8423   7.3096   18.267   8.4264   31.585   12.186   44.605   13.173 -13.02021 17.94511     ? 
1 1 1   15    0    1 o  375.016   7.2291  946.199   36.302  270.000  949.706   51.384  942.704   51.293  375.713   10.213  374.320   10.234 0.000000 0.000000  1.00 
1 1 1   15    0    2 o  186.576   6.5541  235.384   16.307   0.0000  240.490   23.087  230.302   23.036  188.625   9.1749  184.527   9.3621 -0.000000 0.000000  0.97 
1 1 1   15    0    3 o  1057.53   14.925  7528.74  183.066   90.000  7516.64  211.331  7565.13  366.424  1057.25   14.909  1057.81   25.861 -0.000000 0.000000  1.00 
1 1 1   15    0    4 o  216.034   7.7217  314.370   22.310  180.000  314.370   22.310   0.0000   0.0000  216.034   7.7217  216.034   7.7217 -0.000000 0.000000  0.06 
1 1 1   15    0    5 o  360.282   8.3147  872.493   40.132  270.000   0.0000   0.0000  872.493   40.132  360.282   8.3147  360.282   8.3147 0.000000 0.000000  0.99 
1 1 1   15    0    6 o  240.828   7.7554  390.399   24.993  180.000   0.0000   0.0000  390.399   24.993  240.828   7.7554  240.828   7.7554 0.000000 0.000000  1.00 
1 1 1   15    0    7 o  286.692   7.9158  552.818   30.387   90.000   0.0000   0.0000  552.818   30.387  286.692   7.9158  286.692   7.9158 0.000000 0.000000  1.00 
1 1 1   15    0    8 o   76.891   10.858   44.326   8.3990  180.000   44.560   9.7040   43.626   16.769   79.866   9.4001   73.916   19.576 -0.000000 0.000000  0.12 
1 1 1   15    0    9 o  358.371   8.8687  870.234   40.123   90.000  879.437   49.360  852.310   68.887  361.505   10.198  355.238   14.513 -0.000000 0.000000  1.00 
1 1 1   15    0   10 o  155.373   13.961  166.098   28.555  360.000  166.098   28.555   0.0000   0.0000  155.373   13.961  155.373   13.961 0.000000 0.000000  0.93 
1 1 1   15    0   11 o   92.877   13.817   68.448   14.275  270.000   38.185   19.748  101.568   20.659   64.886   24.312  120.868   13.137 0.000000 0.000000  0.21 
1 1 1   15    0   12 o  426.977   9.3585  1230.29   50.507  180.000  1233.79   62.043  1223.40   86.967  428.225   10.817  425.729   15.275 -0.000000 0.000000  1.00 
1 1 1   15    0   13 o  208.693   9.6085  294.271   26.766  270.000  294.271   26.766   0.0000   0.0000  208.693   9.6085  208.693   9.6085 0.000000 0.000000  0.36 
1 1 1   15    0   14 o   95.067   11.506   69.412   11.715   0.0000   57.158   20.452   75.396   14.292   85.715   20.506  104.420   10.444 -0.000000 0.000000  0.98 
1 1 1   15    0   15 o  472.740   11.229  1503.76   71.113  270.000   0.0000   0.0000  1503.76   71.113  472.740   11.229  472.740   11.229 -0.000000 0.000000  1.00 
1 1 1   15    0   16 o  390.353   10.527  1025.64   55.025  360.000  1025.64   55.025   0.0000   0.0000  390.353   10.527  390.353   10.527 0.000000 0.000000  1.00 
1 1 1   15    0   17 o  157.504   8.7372  168.413   17.027   90.000  165.876   20.681  173.754   30.003  156.206   9.9635  158.801   14.356 0.000000 0.000000  0.36 
1 1 1   15    0   18 o   38.677   11.250   13.849   7.1816  180.000   22.363   9.6589   3.3225   10.740   51.616   15.941   25.737   15.878 0.000000 0.000000  0.18 
1 1 1   15    0   19 o  111.869   7.9651   87.433   11.287  270.000  109.232   16.189   66.815   15.745  126.427   9.6774   97.311   12.654 0.000000 0.000000  0.49 
1 1 1   15    0   20 o  294.034   7.0164  582.856   27.598  180.000  573.607   38.947  592.184   39.114  291.674   9.9816  296.394   9.8635 -0.000000 0.000000  0.99 
1 1 1   15    0   21 o   47.847   12.758   18.012   8.2808   90.000   33.862   14.065   9.6035   10.245   63.960   18.861   31.733   17.185 -0.000000 0.000000  0.03 
1 1 1   15    0   22 o   19.871   9.3565  -3.3891   6.3065   0.0000  -5.6626   7.8409   0.7760   10.613   16.126   11.088   23.617   15.074 0.000000 0.000000  0.46 
1 1 1   15    0   23 o   44.493   13.690   19.223   8.4609  ?    20.126   10.719   17.731   13.780   46.803   18.023   42.183   20.611 -0.000000 0.000000     ? 
1 1 1   15    0   24 o  292.946   7.0587  579.292   27.661  ?   585.967   39.077  572.588   39.159  294.657   9.9128  291.236   10.052 -0.000000 0.000000     ? 
1 1 1   15    0   25 o   91.838   8.8542   61.007   9.9504  ?    50.104   14.501   70.708   13.679   82.725   14.368  100.951   10.352 0.000000 0.000000     ? 
1 1 1   15    0   26 o  323.301   10.093  705.593   43.670  ?    0.0000   0.0000  705.593   43.670  323.301   10.093  323.301   10.093 0.000000 0.000000     ? 
1 1 1   15    0   27 o  298.703   8.7423  599.323   32.615  ?   588.711   39.490  622.091   57.845  295.154   10.001  302.253   14.342 -0.000000 0.000000     ? 
1 1 1   15    0   28 o   43.224   10.595   14.924   7.3710  ?    30.719   10.976   1.9475   9.9481   62.706   15.046   23.742   14.922 0.000000 0.000000     ? 
1 1 1   15    0   29 o  136.271   9.5193  131.820   15.639  ?   122.133   27.153  136.629   19.130  131.284   16.063  141.259   10.220 -0.000000 0.000000     ? 
1 1 1   15    0   30 o   56.845   11.709   26.557   7.7458  ?    30.224   11.583   23.591   10.418   61.226   16.323   52.464   16.792 0.000000 0.000000     ? 
1 1 1   15    0   31 o  120.929   10.473  100.942   16.694  ?   100.942   16.694   0.0000   0.0000  120.929   10.473  120.929   10.473 -0.000000 0.000000     ? 
1 1 1   15    0   32 o  186.522   9.7562  236.881   24.256  ?   236.881   24.256   0.0000   0.0000  186.522   9.7562  186.522   9.7562 -0.000000 0.000000     ? 
1 1 1   15    0   33 o   34.386   11.850  -3.5508   7.0628  ?    28.902   15.378 -12.2269   7.9510   55.322   21.659   13.449   9.6192 0.000000 0.000000     ? 
1 1 1   15    0   34 o  193.483   9.9908  258.599   25.525  ?   275.301   38.041  244.923   34.424  199.086   14.420  187.880   13.832 0.000000 0.000000     ? 
1 1 1   15    0   35 o  100.073   11.402   72.872   12.492  ?    75.561   23.399   71.800   14.774   99.162   19.826  100.985   11.266 0.000000 0.000000     ? 
1 1 1   15    0   36 o   73.793   29.093   66.716   45.147  ?    36.395   77.395   82.354   55.584   64.650   41.043   82.937   41.245 -0.000000 0.000000     ? 
1 1 1   15    0   37 o  105.021   8.1315   77.425   11.081  ?    84.847   16.344   71.111   15.075  109.864   11.370  100.178   11.628 0.000000 0.000000     ? 
1 1 1   15    0   38 o  108.463   8.1745   84.360   11.227  ?    68.599   16.169   99.036   15.602   97.494   13.014  119.431   9.8959 0.000000 0.000000     ? 
1 1 1   15    0   39 o   83.930   9.2988   51.610   9.6806  ?    51.117   13.277   52.170   14.145   83.717   12.686   84.143   13.599 -0.000000 0.000000     ? 
1 1 1   15    0   40 o   16.076   7.8486  -8.5652   5.2870  ?    1.0240   8.5231 -14.5629   6.7406   21.141   13.500   11.012   8.0101 0.000000 0.000000     ? 
1 1 1   15    0   41 o   33.172   9.9860   9.4233   7.6853  ?    20.348   8.6507 -31.4929   16.741   48.422   15.176   17.923   12.983 -0.000000 0.000000     ? 
1 1 1   15    0   42 o   15.459   7.5557  -5.4979   5.2848  ?   -6.9575   8.0917  -4.4122   6.9788   15.573   10.840   15.345   10.528 0.000000 0.000000     ? 
1 1 1   15    0   43 o  138.731   10.289  143.018   16.866  ?   134.049   29.797  147.247   20.459  132.782   17.592  144.680   10.676 -0.000000 0.000000     ? 
1 1 1   15    0   44 o   30.052   11.485   6.7027   7.2856  ?   -1.1523   9.7797   16.499   10.921   20.723   13.671   39.380   18.459 -0.000000 0.000000     ? 
1 1 1   15    0   45 o   30.354   11.111   8.3991   7.1939  ?    16.060   9.3335  -2.8128   11.291   39.516   17.090   21.191   14.205 -0.000000 0.000000     ? 
1 1 1   15    0   46 o   23.518   10.496   1.4992   7.6452  ?    7.0767   9.3977  -9.4157   13.146   27.025   15.726   20.011   13.904 -0.000000 0.000000     ? 
1 1 1   15    0   47 o   89.377   11.879   62.761   12.598  ?    76.518   19.348   52.636   16.599   99.137   15.738   79.616   17.798 -0.000000 0.000000     ? 
1 1 1   15    0   48 o   77.713   13.356   53.160   11.748  ?    51.660   18.840   54.115   15.027   73.311   21.989   82.115   15.167 -0.000000 0.000000     ? 
1 1 1   15    0   49 o   16.537   8.1740  -7.3760   6.5626  ?   -5.4860   9.9341  -8.8395   8.7417   17.904   12.354   15.170   10.707 0.000000 0.000000     ? 
1 1 1   15    0   50 f   38.811   13.963   18.943   9.1143  ?    17.682   15.867   19.564   11.134   36.450   20.763   41.173   18.674 0.000000 0.000000     ? 
1 1 1   15    0   51 o   33.393   13.130   11.896   9.1752  ?    25.806   14.841   3.2894   11.673   43.320   21.351   23.467   15.289 0.000000 0.000000     ? 
1 1 1   15    1    0 o   28.223   10.784   5.5794   5.5760  270.000   12.689   9.8808   2.2571   6.7542   35.822   17.462   20.624   12.661 0.000000 0.000000  0.01 
1 1 1   15    1    1 o   68.452   6.1355   31.483   5.6301   67.200   30.319   7.9749   32.640   7.9494   67.188   8.8493   69.716   8.5012 -2.528168 12.27110  0.74 
1 1 1   15    1    2 o  218.240   5.3382  319.776   15.625  196.100  316.835   22.120  322.707   22.075  217.237   7.5915  219.243   7.5068 -2.006470 10.67632  0.40 
1 1 1   15    1    3 f  101.828   5.7899   69.839   7.8804   65.000   63.749   11.221   75.765   11.069   97.429   8.5869  106.228   7.7690 -8.799118 11.57978  0.69 
1 1 1   15    1    4 o  687.578   8.6563  3149.69   78.112  215.200  3321.66  125.489  3040.91   99.805  702.574   13.316  672.582   11.063 29.99219 17.31253  0.97 
1 1 1   15    1    5 o  391.300   6.3399  1020.54   31.365   39.700  1052.08   54.745  1005.13   38.268  395.668   10.315  386.932   7.3736 8.735443 12.67980  0.95 
1 1 1   15    1    6 o  825.037   9.2794  4562.50   96.693  196.300  4633.26  168.475  4527.74  118.076  829.331   15.146  820.744   10.726 8.587463 18.55879  0.98 
1 1 1   15    1    7 o  734.386   10.988  3543.90   86.006   59.600  3784.12  196.966  3487.30   95.602  748.356   19.623  720.415   9.8937 27.94141 21.97580  0.99 
1 1 1   15    1    8 o  196.347   8.0408  277.230   16.249  115.000  231.424   36.547  288.515   18.140  185.368   14.699  207.327   6.5233 -21.95865 16.08166  0.71 
1 1 1   15    1    9 o  759.849   11.373  3863.31   92.314  250.900  3940.11  208.411  3844.57  102.966  763.336   20.355  756.362   10.149 6.973877 22.74535  0.99 
1 1 1   15    1   10 o  312.167   4.9534  654.011   20.708  284.600  705.169   29.622  605.120   28.959  324.111   6.8140  300.223   7.1914 23.88751 9.906872  0.85 
1 1 1   15    1   11 o  327.563   5.7771  720.644   25.381   76.800  730.859   35.902  710.440   35.885  329.887   8.1139  325.240   8.2259 4.647278 11.55427  0.79 
1 1 1   15    1   12 o  391.537   6.0469  1029.83   31.756   5.3000  1030.85   44.854  1028.80   44.966  391.733   8.5365  391.341   8.5665 0.3918762 12.09372  0.88 
1 1 1   15    1   13 o  330.487   6.0905  729.942   25.536  316.700  745.885   44.168  721.938   31.297  333.086   9.8861  327.889   7.1162 5.197144 12.18095  0.95 
1 1 1   15    1   14 o  191.873   5.9313  252.214   14.322   95.800  232.932   24.511  262.210   17.648  186.130   9.8178  197.617   6.6582 -11.48723 11.86260  0.87 
1 1 1   15    1   15 o  371.301   5.6309  930.650   27.737  227.900  892.993   41.991  959.797   36.943  364.555   8.5876  378.046   7.2856 -13.49081 11.26177  0.95 
1 1 1   15    1   16 f  238.828   4.8226  382.998   15.447  298.700  390.873   21.915  375.221   21.777  241.270   6.7718  236.386   6.8682 4.884277 9.645218  0.80 
1 1 1   15    1   17 f  247.898   5.2019  411.071   17.138  163.000  400.352   22.619  425.519   26.261  244.145   6.9072  251.652   7.7800 -7.506180 10.40376  0.88 
1 1 1   15    1   18 o  265.907   5.6195  475.209   20.041  242.000  468.507   28.292  481.959   28.393  264.023   7.9892  267.792   7.9049 -3.769714 11.23898  0.94 
1 1 1   15    1   19 o  193.069   4.8098  250.379   12.456  112.300  250.636   17.622  250.122   17.608  193.168   6.8014  192.970   6.8028 0.1983185 9.619586  0.79 
1 1 1   15    1   20 o   56.045   10.122   22.235   7.6310  297.900   19.728   11.548   24.178   10.167   53.392   15.323   58.699   13.230 -5.306984 20.24463  0.92 
1 1 1   15    1   21 o  192.541   5.1895  248.235   13.263   1.1000  242.710   17.451  255.790   20.407  190.044   6.8461  195.038   7.8009 -4.994446 10.37893  0.92 
1 1 1   15    1   22 o   46.564   10.116   8.2607   6.0176   34.400   3.9418   6.6448   27.956   14.190   30.091   11.616   63.036   16.566 -32.94579 20.23223  0.56 
1 1 1   15    1   23 f   69.807   8.1425   29.731   7.0082  ?    23.760   8.2998   44.564   13.082   58.399   10.999   81.215   12.009 -22.81579 16.28497     ? 
1 1 1   15    1   24 o  326.675   6.2411  718.115   25.669  ?   716.287   31.292  721.878   44.883  326.305   7.1496  327.046   10.232 -0.7413635 12.48221     ? 
1 1 1   15    1   25 o  205.992   6.4265  292.213   17.141  ?   313.047   22.047  260.377   27.254  215.638   7.6227  196.346   10.349 19.29208 12.85301     ? 
1 1 1   15    1   26 o  233.843   6.0622  371.189   17.736  ?   375.778   21.579  361.636   31.135  236.315   6.8080  231.372   10.033 4.942520 12.12441     ? 
1 1 1   15    1   27 o  137.294   5.4042  125.228   9.8768  ?   143.027   15.131  112.013   13.038  145.663   7.7444  128.924   7.5395 16.73906 10.80832     ? 
1 1 1   15    1   28 o  159.760   5.3766  171.460   11.377  ?   176.248   17.639  168.048   14.888  161.599   8.1379  157.921   7.0288 3.677277 10.75311     ? 
1 1 1   15    1   29 o  205.093   5.6909  284.073   15.650  ?   275.426   22.102  292.768   22.164  201.943   8.1597  208.243   7.9350 -6.300354 11.38178     ? 
1 1 1   15    1   30 o   41.265   9.0509   11.475   5.5074  ?    10.235   7.3567   13.056   8.3068   39.054   12.455   43.476   13.136 -4.421745 18.10174     ? 
1 1 1   15    1   31 o   83.037   6.0363   45.840   6.6603  ?    39.030   8.7898   55.021   10.206   75.918   8.6320   90.157   8.4402 -14.23903 12.07262     ? 
1 1 1   15    1   32 o   28.204   7.8084   3.0855   4.3654  ?    1.0307   6.2855   5.0004   6.0676   25.998   10.842   30.411   11.240 -4.413631 15.61680     ? 
1 1 1   15    1   33 f  137.322   6.0793  129.657   10.619  ?   122.761   17.887  133.411   13.196  134.182   9.9384  140.461   7.0042 -6.279678 12.15858     ? 
1 1 1   15    1   34 o  137.036   5.1004  127.600   9.3285  ?   112.815   13.164  142.515   13.222  128.960   7.6101  145.112   6.7929 -16.15179 10.20084     ? 
1 1 1   15    1   35 o  188.140   5.2790  240.116   13.197  ?   238.956   17.491  241.649   20.108  187.766   6.9448  188.514   7.9524 -0.7474976 10.55802     ? 
1 1 1   15    1   36 o   72.125   6.4346   35.630   6.2226  ?    36.503   8.7652   34.743   8.8354   73.041   8.9469   71.209   9.2505 1.831497 12.86929     ? 
1 1 1   15    1   37 o   46.762   8.1689   15.826   5.1873  ?    11.510   7.3535   20.102   7.3186   40.455   12.388   53.070   10.652 -12.61512 16.33773     ? 
1 1 1   15    1   38 o   63.659   6.6264   27.957   5.6450  ?    30.166   8.0008   25.766   7.9658   66.231   9.0063   61.086   9.7222 5.145596 13.25272     ? 
1 1 1   15    1   39 o   47.396   8.0357   16.288   5.1425  ?    11.426   7.2317   21.262   7.3140   40.191   12.281   54.601   10.366 -14.41024 16.07134     ? 
1 1 1   15    1   40 o   40.017   9.0115   10.913   5.4145  ?    8.7027   7.0501   14.091   8.4543   36.012   12.228   44.023   13.241 -8.011608 18.02299     ? 
1 1 1   15    1   41 o   38.719   9.3003   10.273   5.8149  ?    8.3511   8.2561   12.165   8.1913   36.312   13.160   41.127   13.145 -4.815449 18.60051     ? 
1 1 1   15    1   42 f   35.591   9.6583   5.2501   5.8191  ?    12.771   11.582   2.7104   6.7303   43.209   15.597   27.973   11.395 15.23685 19.31664     ? 
1 1 1   15    1   43 o   32.520   8.5345   3.8932   5.7880  ?    12.537   8.0182  -5.5120   8.3637   41.095   12.992   23.946   11.071 17.14869 17.06907     ? 
1 1 1   15    1   44 o   23.699   7.3465  -4.9844   4.7498  ?    4.4021   7.5364 -11.1693   6.1176   30.714   12.216   16.684   8.1647 14.03065 14.69292     ? 
1 1 1   15    1   45 o   65.088   8.4791   31.822   7.1938  ?    27.621   10.305   35.815   10.047   59.776   13.205   70.400   10.640 -10.62374 16.95818     ? 
1 1 1   15    1   46 o   38.108   9.5585   10.429   6.0306  ?    9.8969   9.8339   10.750   7.6347   38.127   14.266   38.089   12.725 0.3795624E-01 19.11699     ? 
1 1 1   15    1   47 o   28.432   8.2688   2.6881   5.2786  ?   -1.7422   8.0589   6.0169   6.9857   25.502   11.423   31.362   11.959 -5.860172 16.53760     ? 
1 1 1   15    1   48 o   32.026   9.0440   6.0618   5.8678  ?    5.8124   8.3533   6.3047   8.2444   31.823   12.791   32.229   12.790 -0.4065018 18.08808     ? 
1 1 1   15    1   49 o   52.510   8.8559   22.855   6.1747  ?    20.147   8.8017   25.479   8.6647   48.835   13.146   56.184   11.870 -7.349201 17.71189     ? 
1 1 1   15    1   50 o   28.317   7.9874   2.6393   5.1572  ?   -4.8252   7.4129   9.6408   7.1793   21.742   10.176   34.891   12.315 -13.14881 15.97475     ? 
1 1 1   15    1   51 o   26.496   7.9812   2.5788   5.1567  ?   -1.2059   7.4891   5.9909   7.1108   23.565   10.738   29.427   11.811 -5.862288 15.96231     ? 
1 1 1   15    2    0 o  703.163   9.6723  3324.89   91.127  270.000  3424.01  129.811  3228.59  127.955  713.520   13.575  692.807   13.782 0.000000 0.000000  1.00 
1 1 1   15    2    1 o  429.888   6.1715  1241.18   35.585  147.900  1240.97   50.373  1241.38   50.277  429.852   8.7369  429.924   8.7187 -0.7238770E-01 12.34296  0.94 
1 1 1   15    2    2 o  378.741   5.9154  963.309   30.048  128.400  947.640   42.431  979.073   42.559  375.648   8.4212  381.834   8.3097 -6.185883 11.83084  0.97 
1 1 1   15    2    3 o  892.861   8.6723  5369.27  102.799  268.400  5308.75  156.511  5415.19  136.330  888.241   13.137  897.482   11.325 -9.241089 17.34455  0.99 
1 1 1   15    2    4 o  187.728   4.6709  236.460   11.751  342.900  250.656   16.795  222.847   16.446  193.248   6.4793  182.207   6.7295 11.04089 9.341729  0.70 
1 1 1   15    2    5 o  345.441   5.3913  793.600   24.730  180.900  852.887   38.274  751.109   32.402  356.392   8.0066  334.491   7.2220 21.90121 10.78251  0.92 
1 1 1   15    2    6 o  186.498   5.4156  233.859   13.525  272.400  220.120   19.222  247.331   19.035  181.058   7.9152  191.938   7.3937 -10.87994 10.83125  0.64 
1 1 1   15    2    7 o  497.239   6.1652  1666.33   40.664  290.500  1620.39   61.839  1701.34   53.975  491.120   9.3875  503.357   7.9945 -12.23721 12.33034  0.96 
1 1 1   15    2    8 o   54.605   8.5880   21.420   6.1030  218.700   16.333   9.9444   24.494   7.7300   48.830   14.280   60.380   9.5447 -11.54967 17.17593  0.41 
1 1 1   15    2    9 o  140.837   6.0086  138.419   10.550  354.000  118.286   17.961  149.024   13.035  132.670   10.093  149.003   6.5223 -16.33241 12.01729  0.63 
1 1 1   15    2   10 o  490.847   7.2581  1598.25   46.777  358.100  1719.46   75.337  1522.21   59.673  505.703   11.107  475.991   9.3467 29.71262 14.51624  0.94 
1 1 1   15    2   11 o  708.341   7.4285  3376.01   69.869  121.700  3351.61  106.426  3394.49   92.624  705.967   11.239  710.715   9.7164 -4.747253 14.85697  0.99 
1 1 1   15    2   12 f  683.919   7.2814  3147.18   66.136  300.800  3127.13  100.686  3162.39   87.712  681.880   11.009  685.957   9.5332 -4.077515 14.56275  0.98 
1 1 1   15    2   13 o  281.099   5.9518  525.483   21.149   84.400  515.070   25.772  546.954   37.007  276.961   6.9377  285.238   9.6729 -8.277649 11.90361  0.88 
1 1 1   15    2   14 o  357.730   5.5595  859.508   26.380   97.600  858.783   34.808  860.486   40.437  357.596   7.2571  357.864   8.4243 -0.2678833 11.11908  0.91 
1 1 1   15    2   15 o  836.621   8.8867  4712.86   99.717  319.600  4648.14  140.344  4778.84  141.708  830.814   12.594  842.428   12.541 -11.61414 17.77331  0.99 
1 1 1   15    2   16 o  263.934   5.6324  468.090   19.936  328.100  476.812   28.113  459.267   28.274  266.414   7.8672  261.455   8.0625 4.958740 11.26487  0.91 
1 1 1   15    2   17 o  524.146   5.8710  1846.55   41.275  122.100  1842.69   58.278  1850.43   58.465  523.597   8.2982  524.695   8.3074 -1.097351 11.74196  0.96 
1 1 1   15    2   18 o  224.235   5.1782  337.213   15.411  282.400  333.690   20.321  341.981   23.642  222.887   6.7971  225.582   7.8137 -2.695374 10.35643  0.83 
1 1 1   15    2   19 o  147.532   5.9703  147.037   11.162   72.100  148.525   13.737  144.145   19.149  148.697   6.8876  146.368   9.7540 2.328186 11.94069  0.47 
1 1 1   15    2   20 o  275.213   5.2829  509.336   19.310  203.100  507.212   29.409  510.946   25.602  274.665   7.9827  275.760   6.9218 -1.094604 10.56571  0.95 
1 1 1   15    2   21 o   97.785   5.9053   64.795   7.6471  290.700   61.037   11.587   67.694   10.178   95.228   9.0719  100.342   7.5626 -5.114365 11.81062  0.52 
1 1 1   15    2   22 o  262.724   4.8917  463.894   17.234  347.700  451.492   24.263  476.524   24.485  259.175   6.9796  266.273   6.8556 -7.098114 9.783337  0.90 
1 1 1   15    2   23 o  310.399   5.0076  647.882   20.848  ?   651.541   29.517  644.239   29.451  311.275   7.0697  309.523   7.0940 1.752106 10.01522     ? 
1 1 1   15    2   24 o  231.426   5.2290  361.039   16.073  ?   365.184   21.361  355.630   24.402  233.016   6.8345  229.836   7.9157 3.180496 10.45797     ? 
1 1 1   15    2   25 o  263.389   5.2989  465.574   18.541  ?   457.013   24.476  477.100   28.400  260.619   7.0018  266.159   7.9554 -5.539307 10.59777     ? 
1 1 1   15    2   26 o  258.571   5.6262  450.452   19.512  ?   448.102   27.441  452.855   27.750  257.892   7.9330  259.249   7.9802 -1.356995 11.25237     ? 
1 1 1   15    2   27 o  141.710   5.3402  134.607   10.073  ?   129.654   13.341  141.175   15.363  138.729   7.1695  144.691   7.9163 -5.961472 10.68034     ? 
1 1 1   15    2   28 o  159.006   6.1991  172.104   12.246  ?   167.367   21.762  174.299   14.814  157.166   10.323  160.847   6.8663 -3.680420 12.39819     ? 
1 1 1   15    2   29 o  196.507   4.8601  260.283   12.810  ?   257.800   18.050  262.804   18.183  195.562   6.8811  197.453   6.8655 -1.891083 9.720277     ? 
1 1 1   15    2   30 o  209.216   5.9550  295.812   15.745  ?   295.239   19.272  296.963   27.306  209.213   6.8676  209.219   9.7306 -0.5630493E-02 11.91000     ? 
1 1 1   15    2   31 o  122.407   5.1468  101.382   8.4290  ?   109.266   11.894   93.428   11.947  127.232   6.9698  117.582   7.5749 9.650406 10.29360     ? 
1 1 1   15    2   32 o   94.070   6.2256   62.155   7.5771  ?    47.618   11.342   73.875   10.183   83.609   10.113  104.532   7.2628 -20.92310 12.45113     ? 
1 1 1   15    2   33 o  207.971   5.6492  293.108   15.753  ?   282.366   22.043  304.320   22.521  204.061   8.0534  211.882   7.9244 -7.821274 11.29837     ? 
1 1 1   15    2   34 o   73.801   7.1355   37.181   7.0523  ?    35.628   9.6490   38.962   10.333   72.169   9.9680   75.433   10.213 -3.264244 14.27108     ? 
1 1 1   15    2   35 o   54.407   8.3531   21.208   5.8488  ?    21.298   7.6255   21.080   9.1156   54.760   10.766   54.055   12.775 0.7044220 16.70620     ? 
1 1 1   15    2   36 o   70.294   8.5872   35.451   7.2249  ?    36.290   8.7029   33.591   12.959   72.826   8.9095   67.761   14.683 5.065674 17.17447     ? 
1 1 1   15    2   37 o   99.093   6.0784   67.043   7.9713  ?    66.382   10.436   67.967   12.351   98.663   7.8860   99.524   9.2520 -0.8610458 12.15688     ? 
1 1 1   15    2   38 f   99.076   5.6375   67.105   7.4888  ?    64.600   10.465   69.734   10.721   97.168   8.0299  100.983   7.9150 -3.815338 11.27505     ? 
1 1 1   15    2   39 o   41.602   8.0335   12.122   4.9450  ?    5.8898   6.9349   18.570   7.0532   32.344   12.004   50.860   10.679 -18.51574 16.06697     ? 
1 1 1   15    2   40 o   33.131   7.3893   5.3227   4.8234  ?    14.519   6.3876  -6.8787   7.3574   44.691   10.780   21.571   10.109 23.12017 14.77865     ? 
1 1 1   15    2   41 o   28.063   7.9618   2.2481   4.8882  ?   -3.3717   7.5601   6.2854   6.4079   24.139   10.916   31.986   11.593 -7.847168 15.92366     ? 
1 1 1   15    2   42 o   33.833   8.7268   5.3096   5.3010  ?    12.549   8.6086   0.8881   6.7278   41.576   13.496   26.090   11.068 15.48620 17.45357     ? 
1 1 1   15    2   43 o   29.798   8.5315   3.5585   5.2184  ?    2.9978   6.7703   4.3791   8.1907   28.144   11.443   31.451   12.657 -3.306473 17.06303     ? 
1 1 1   15    2   44 o   22.275   7.0464  -4.1978   4.6390  ?    1.7686   6.5054 -10.3707   6.6170   26.473   11.034   18.078   8.7668 8.395151 14.09281     ? 
1 1 1   15    2   45 o   48.582   8.6670   17.990   5.7295  ?    22.683   8.3047   13.728   7.9148   54.778   11.661   42.386   12.826 12.39171 17.33405     ? 
1 1 1   15    2   46 o   31.684   9.0152   4.9366   5.7877  ?    3.6576   9.4549   5.7030   7.3193   31.844   13.290   31.525   12.185 0.3190308 18.03031     ? 
1 1 1   15    2   47 o   19.984   6.5369  -6.6135   4.5153  ?  -15.2397   6.8146   0.1375   6.0286   16.322   8.1042   23.646   10.259 -7.323372 13.07375     ? 
1 1 1   15    2   48 o   26.537   7.8485   1.6574   4.8525  ?    5.4946   6.9237  -2.0469   6.8028   30.187   11.800   22.888   10.352 7.299223 15.69704     ? 
1 1 1   15    2   49 o   48.186   9.1226   20.140   6.2786  ?    25.309   8.4254   13.686   9.4155   56.177   11.567   40.195   14.110 15.98191 18.24513     ? 
1 1 1   15    2   50 o   18.485   6.2898  -8.1709   4.6368  ?  -11.1302   6.7228  -5.4858   6.4036   17.386   8.5192   19.584   9.2559 -2.198116 12.57969     ? 
1 1 1   15    2   51 o   25.668   8.1897   0.4934   5.5223  ?    1.0064   10.173   0.2790   6.5753   27.930   12.643   23.407   10.413 4.522835 16.37944     ? 
1 1 1   15    3    0 o  112.598   8.5591   86.400   11.799   90.000   92.899   20.713   83.278   14.356  115.130   13.959  110.066   9.9087 -0.000000 0.000000  0.76 
1 1 1   15    3    1 o  385.433   5.9364  997.663   30.690   86.700  994.415   43.407  1000.91   43.398  384.805   8.4099  386.061   8.3808 -1.256378 11.87285  0.78 
1 1 1   15    3    2 o  491.773   6.5052  1624.56   42.909  185.500  1623.37   60.720  1625.74   60.646  491.593   9.2087  491.954   9.1909 -0.3610840 13.01048  0.95 
1 1 1   15    3    3 o  394.948   6.3691  1050.29   31.803  235.200  1040.10   54.965  1055.42   38.992  393.400   10.417  396.496   7.3319 -3.095428 12.73828  0.95 
1 1 1   15    3    4 o  706.654   9.6742  3361.10   91.693  331.700  3334.38  129.428  3388.03  129.921  703.829   13.710  709.479   13.653 -5.650208 19.34833  0.98 
1 1 1   15    3    5 o  372.530   6.6113  935.340   32.339   73.500  917.161   51.001  947.565   41.821  369.426   10.293  375.634   8.3005 -6.208710 13.22255  0.90 
1 1 1   15    3    6 f  287.205   6.1694  551.324   23.352   20.700  539.979   30.182  568.246   36.860  283.579   7.9349  290.832   9.4491 -7.252869 12.33889  0.96 
1 1 1   15    3    7 o  376.667   5.9255  952.779   29.935   45.700  967.956   42.476  937.804   42.194  379.649   8.3413  373.684   8.4183 5.964661 11.85100  0.94 
1 1 1   15    3    8 o  913.344   9.4240  5614.36  115.450  245.600  5587.18  162.965  5641.75  163.578  911.123   13.335  915.565   13.320 -4.442200 18.84809  0.99 
1 1 1   15    3    9 o  238.529   5.1327  383.599   16.225   25.600  370.990   24.723  393.139   21.505  235.050   7.8417  242.009   6.6248 -6.958359 10.26548  0.24 
1 1 1   15    3   10 o  725.498   7.5585  3544.67   72.773  134.900  3495.01  110.893  3582.22   96.447  720.896   11.469  730.101   9.8487 -9.204895 15.11704  0.98 
1 1 1   15    3   11 o  268.645   5.5583  484.675   20.028  210.200  486.430   28.375  482.932   28.273  269.129   7.8605  268.160   7.8606 0.9693604 11.11652  0.82 
1 1 1   15    3   12 o  124.258   5.4224  104.220   8.9304  142.600  107.376   11.860  100.086   13.572  126.457   6.9919  122.059   8.2899 4.398125 10.84482  0.52 
1 1 1   15    3   13 o  424.884   5.3966  1212.54   30.755   56.900  1206.65   43.441  1218.46   43.547  423.849   7.6413  425.919   7.6227 -2.070160 10.79324  0.91 
1 1 1   15    3   14 o  488.516   6.5607  1604.13   42.987  202.900  1621.56   60.782  1586.69   60.802  491.177   9.2260  485.854   9.3302 5.322815 13.12139  0.98 
1 1 1   15    3   15 o  244.708   5.2157  402.070   16.959   54.700  402.883   25.822  401.453   22.489  244.902   7.8610  244.514   6.8572 0.3876495 10.43148  0.75 
1 1 1   15    3   16 o  123.170   5.1622  102.084   8.4915  155.500   90.501   11.931  113.974   12.088  116.067   7.6637  130.272   6.9181 -14.20526 10.32439  0.88 
1 1 1   15    3   17 o  351.478   5.5137  831.838   25.723  305.200  818.274   39.146  842.144   34.124  348.898   8.3649  354.058   7.1855 -5.160004 11.02737  0.94 
1 1 1   15    3   18 o  125.600   5.4556  105.927   9.1019   61.100  106.590   13.891  105.429   12.049  125.927   8.2241  125.273   7.1707 0.6534119 10.91123  0.91 
1 1 1   15    3   19 o  286.147   5.9234  544.780   21.545   13.900  533.028   26.396  568.237   37.293  281.679   6.9866  290.615   9.5672 -8.935944 11.84672  0.96 
1 1 1   15    3   20 o   60.992   7.8445   26.954   6.0417  204.600   33.618   8.0669   18.440   9.1178   70.695   8.5073   51.288   13.182 19.40722 15.68890  0.79 
1 1 1   15    3   21 o   92.012   6.0197   56.706   7.3654  106.200   55.107   9.7353   58.847   11.263   90.519   8.0184   93.506   8.9806 -2.987656 12.03932  0.28 
1 1 1   15    3   22 o  310.210   5.3639  646.785   22.110  ?   644.643   29.314  649.612   33.676  309.671   7.0574  310.749   8.0795 -1.077698 10.72778     ? 
1 1 1   15    3   23 o   81.279   6.5306   44.557   7.1126  ?    46.415   10.002   42.658   10.116   83.004   8.9838   79.554   9.4808 3.450470 13.06112     ? 
1 1 1   15    3   24 o  183.617   5.5726  227.202   13.709  ?   238.442   19.330  215.826   19.447  188.211   7.6570  179.024   8.0986 9.187027 11.14525     ? 
1 1 1   15    3   25 o  181.148   5.2630  220.945   12.654  ?   221.210   16.739  220.591   19.332  181.324   6.8825  180.971   7.9640 0.3524475 10.52591     ? 
1 1 1   15    3   26 o  198.723   4.8355  265.763   12.887  ?   271.950   18.316  259.698   18.135  201.018   6.7932  196.429   6.8834 4.589645 9.670973     ? 
1 1 1   15    3   27 o  107.842   5.7980   78.777   8.2634  ?    76.615   12.735   80.350   10.860  106.500   8.9148  109.185   7.4157 -2.685310 11.59594     ? 
1 1 1   15    3   28 o   76.429   6.9446   39.967   7.0419  ?    34.799   10.248   44.591   9.6925   71.633   10.666   81.225   8.8966 -9.591660 13.88928     ? 
1 1 1   15    3   29 f  170.082   5.2585  195.845   11.887  ?   200.301   15.881  190.169   17.924  172.365   6.8692  167.798   7.9638 4.567627 10.51706     ? 
1 1 1   15    3   30 o   73.746   6.6933   36.310   6.5478  ?    33.282   8.5275   40.660   10.221   70.091   9.0706   77.402   9.8451 -7.311119 13.38661     ? 
1 1 1   15    3   31 o   64.983   7.5608   30.819   6.1121  ?    21.162   9.1731   38.529   8.1967   54.508   12.770   75.458   8.0986 -20.94942 15.12170     ? 
1 1 1   15    3   32 o   44.943   8.0796   14.401   5.0024  ?    18.709   7.0195   9.9549   7.1307   51.471   10.523   38.414   12.263 13.05732 16.15918     ? 
1 1 1   15    3   33 o  173.610   4.9292  203.877   11.475  ?   197.147   16.173  210.699   16.283  170.706   7.0634  176.515   6.8773 -5.809555 9.858442     ? 
1 1 1   15    3   34 o  121.489   5.5313   99.747   8.9409  ?   103.930   13.646   96.600   11.835  123.630   8.2294  119.348   7.3931 4.281097 11.06263     ? 
1 1 1   15    3   35 o  148.336   5.4215  150.673   10.655  ?   141.297   16.080  158.013   14.227  144.015   8.3242  152.657   6.9482 -8.641830 10.84300     ? 
1 1 1   15    3   36 o   57.728   7.7032   22.967   5.8086  ?    19.360   7.6676   27.826   8.8982   51.930   11.327   63.526   10.443 -11.59646 15.40643     ? 
1 1 1   15    3   37 o   41.184   8.5819   11.421   5.2054  ?    7.2104   6.9328   16.861   7.8812   34.124   12.095   48.245   12.178 -14.12090 17.16372     ? 
1 1 1   15    3   38 o  121.698   5.2706  101.093   8.5949  ?    95.765   12.134  106.458   12.176  118.426   7.6392  124.970   7.2637 -6.543808 10.54129     ? 
1 1 1   15    3   39 o   48.920   8.2772   17.369   5.3598  ?    16.951   7.5830   17.786   7.5767   48.312   11.803   49.528   11.608 -1.216480 16.55447     ? 
1 1 1   15    3   40 o   44.637   8.8555   14.307   5.4778  ?    12.299   7.1819   17.100   8.4701   41.189   12.161   48.084   12.876 -6.895908 17.71103     ? 
1 1 1   15    3   41 o   46.174   8.4569   15.821   5.2987  ?    14.056   7.6885   17.417   7.3127   43.669   12.494   48.679   11.400 -5.010170 16.91378     ? 
1 1 1   15    3   42 o   38.721   10.180   7.9567   6.2748  ?    14.560   12.662   5.8074   7.2242   45.354   16.317   32.088   12.179 13.26608 20.36087     ? 
1 1 1   15    3   43 o   42.089   8.5714   13.868   6.1341  ?    21.551   7.5770  -0.7456   10.449   54.020   10.834   30.158   13.285 23.86160 17.14280     ? 
1 1 1   15    3   44 o   48.988   9.5720   16.364   6.8477  ?    8.1393   8.7517   29.350   10.997   36.044   13.464   61.932   13.609 -25.88788 19.14397     ? 
1 1 1   15    3   45 o   42.984   9.8208   13.698   6.6044  ?    9.2991   8.9724   18.899   9.7568   37.065   13.675   48.903   14.100 -11.83833 19.64160     ? 
1 1 1   15    3   46 o   24.414   7.7530  -6.0559   5.5108  ?  -12.7925   7.1743   3.6390   8.6066   17.990   8.8120   30.838   12.759 -12.84862 15.50608     ? 
1 1 1   15    3   47 o   25.702   8.0677  -1.9692   5.5479  ?   -5.3222   7.2378   2.8075   8.6387   21.653   10.108   29.751   12.577 -8.097811 16.13534     ? 
1 1 1   15    3   48 o   47.498   9.9856   19.047   6.9367  ?    22.597   9.7627   15.427   9.8579   52.009   13.776   42.988   14.459 9.020645 19.97124     ? 
1 1 1   15    3   49 o   30.114   9.0115   1.9440   6.0817  ?   -2.2011   7.4473   10.242   10.537   23.517   10.713   36.712   14.494 -13.19482 18.02299     ? 
1 1 1   15    3   50 o   32.319   8.8421   7.1103   5.6159  ?    10.522   7.9010   3.6268   7.9839   35.977   12.895   28.661   12.102 7.316217 17.68430     ? 
1 1 1   15    4    0 o  339.517   9.9746  778.579   45.243   90.000  774.571   64.165  782.542   63.804  338.630   14.184  340.404   14.028 -0.000000 0.000000  1.00 
1 1 1   15    4    1 o  412.073   6.0772  1140.42   33.589   41.600  1143.49   47.604  1137.37   47.401  412.626   8.6012  411.520   8.5877 1.106110 12.15436  0.96 
1 1 1   15    4    2 o  557.764   6.9050  2090.27   51.658  227.600  2084.77   73.080  2095.77   73.030  557.028   9.7814  558.499   9.7489 -1.470459 13.80999  0.96 
1 1 1   15    4    3 o  412.453   6.4328  1138.94   33.562  165.800  1154.11   58.277  1131.42   41.054  414.393   10.485  410.514   7.4560 3.878357 12.86561  0.96 
1 1 1   15    4    4 o  570.739   7.8274  2195.00   58.691  155.900  2163.73   92.534  2216.05   75.915  567.188   12.163  574.290   9.8553 -7.101440 15.65477  0.97 
1 1 1   15    4    5 o  364.042   5.0902  889.784   24.852  262.900  879.749   35.258  899.693   35.036  361.999   7.2615  366.086   7.1352 -4.086823 10.18045  0.91 
1 1 1   15    4    6 o  494.730   5.6716  1643.59   37.634  308.600  1624.76   53.202  1662.45   53.243  491.890   8.0637  497.569   7.9778 -5.678772 11.34319  0.98 
1 1 1   15    4    7 f  341.473   5.0107  782.906   22.943  270.600  759.863   32.410  806.054   32.483  336.431   7.1821  346.515   6.9889 -10.08417 10.02135  0.92 
1 1 1   15    4    8 o   77.312   6.4865   43.428   5.8942  287.900   22.798   8.3766   63.659   8.2954   57.235   11.312   97.388   6.3505 -40.15273 12.97303  0.75 
1 1 1   15    4    9 o  433.046   5.8053  1255.00   33.380  332.500  1290.05   51.274  1229.21   43.976  438.236   8.7229  427.855   7.6629 10.38104 11.61069  0.93 
1 1 1   15    4   10 o  530.007   5.8758  1885.72   41.750  121.400  1972.53   59.758  1802.95   58.353  541.924   8.2211  518.089   8.3972 23.83545 11.75158  0.95 
1 1 1   15    4   11 o  588.865   7.5625  2328.67   56.346  262.900  2341.96   97.598  2322.02   69.009  589.857   12.336  587.874   8.7518 1.982483 15.12502  0.94 
1 1 1   15    4   12 o  156.031   5.2616  164.153   10.886  297.900  159.027   16.562  168.051   14.444  153.860   8.0252  158.202   6.8068 -4.342361 10.52311  0.95 
1 1 1   15    4   13 o  313.587   5.3574  661.029   22.310  267.700  664.355   29.579  656.641   33.977  314.537   7.0112  312.637   8.1025 1.899414 10.71485  0.93 
1 1 1   15    4   14 o  759.979   7.2027  3883.76   73.421  359.600  3911.11  104.087  3856.67  103.579  762.645   10.175  757.313   10.197 5.331543 14.40546  0.99 
1 1 1   15    4   15 o  188.445   5.5715  238.499   14.080  149.300  232.465   19.749  244.738   20.080  186.020   7.9152  190.870   7.8433 -4.850235 11.14306  0.90 
1 1 1   15    4   16 o  261.431   5.2385  460.223   18.179  155.500  466.830   24.134  451.557   27.639  263.640   6.8248  259.223   7.9492 4.416931 10.47696  0.95 
1 1 1   15    4   17 o  294.058   5.3404  584.553   20.818  216.100  606.771   27.727  555.845   31.518  300.550   6.8779  287.566   8.1714 12.98364 10.68070  0.70 
1 1 1   15    4   18 o  726.038   9.0438  3557.55   86.350   95.100  3569.26  111.748  3540.19  136.039  727.919   11.445  724.156   14.006 3.763306 18.08753  0.99 
1 1 1   15    4   19 o  226.952   5.5425  346.222   16.871  289.700  350.555   23.901  341.919   23.818  228.369   7.8027  225.534   7.8736 2.835281 11.08494  0.88 
1 1 1   15    4   20 o   41.815   8.3862   11.988   4.9599  126.800   9.7578   6.8754   14.408   7.1620   38.262   12.022   45.368   11.695 -7.105694 16.77233  0.57 
1 1 1   15    4   21 o   91.770   5.9611   56.116   7.2755  301.800   52.752   9.5758   60.711   11.190   88.560   8.0614   94.981   8.7835 -6.420624 11.92211  0.81 
1 1 1   15    4   22 o   42.244   8.0564   12.552   5.1389  ?    19.090   6.8915   4.3639   7.7126   52.332   10.185   32.156   12.486 20.17533 16.11278     ? 
1 1 1   15    4   23 o   51.592   7.8568   18.696   5.2841  ?    16.142   7.4438   21.290   7.5022   47.922   11.686   55.263   10.505 -7.340855 15.71365     ? 
1 1 1   15    4   24 o  413.228   5.8060  1143.58   31.846  ?   1106.66   41.817  1194.57   49.136  405.443   7.6894  421.013   8.7013 -15.57074 11.61205     ? 
1 1 1   15    4   25 o  302.507   5.3800  617.843   21.619  ?   628.646   28.792  603.880   32.734  305.637   7.0232  299.377   8.1519 6.259949 10.76001     ? 
1 1 1   15    4   26 o  395.039   5.7378  1048.29   30.065  ?   1077.11   46.361  1027.36   39.496  399.568   8.6505  390.509   7.5405 9.058228 11.47563     ? 
1 1 1   15    4   27 o   35.868   8.5539   7.6324   5.2820  ?    1.5608   7.9597   12.410   7.0607   29.552   12.252   42.184   11.940 -12.63176 17.10785     ? 
1 1 1   15    4   28 o  245.417   6.3602  413.396   20.327  ?   379.212   32.141  436.181   26.241  236.566   10.130  254.267   7.6942 -17.70102 12.72037     ? 
1 1 1   15    4   29 f  280.536   5.3925  533.285   20.051  ?   518.437   30.573  544.491   26.561  276.941   8.2306  284.131   6.9695 -7.189667 10.78497     ? 
1 1 1   15    4   30 f   49.644   7.9984   17.968   5.4457  ?    10.083   8.1554   24.313   7.3157   39.390   13.152   59.899   9.1057 -20.50864 15.99676     ? 
1 1 1   15    4   31 o   35.301   7.8949   4.9303   4.8787  ?   -2.4256   6.2615   16.296   7.7832   22.723   10.131   47.879   12.111 -25.15629 15.78980     ? 
1 1 1   15    4   32 o  111.797   5.2834   84.613   7.9158  ?    80.515   11.185   88.725   11.204  109.060   7.6465  114.533   7.2930 -5.473236 10.56684     ? 
1 1 1   15    4   33 o   92.550   5.5616   58.122   6.8973  ?    55.001   9.7255   61.280   9.7833   90.024   8.0543   95.076   7.6717 -5.051826 11.12325     ? 
1 1 1   15    4   34 o   34.144   8.0172   7.4310   4.4364  ?    10.388   6.1993   4.3266   6.3515   38.475   11.281   29.812   11.395 8.662556 16.03436     ? 
1 1 1   15    4   35 f  126.626   5.4886  109.221   9.2186  ?   108.006   14.078  110.134   12.198  125.870   8.3384  127.381   7.1392 -1.510208 10.97711     ? 
1 1 1   15    4   36 o   42.214   7.7719   12.154   4.9456  ?    20.923   7.1389   4.0632   6.8579   54.311   10.174   30.118   11.752 24.19270 15.54374     ? 
1 1 1   15    4   37 o   27.182   7.9100   1.6337   4.6398  ?    0.1869   6.1946   3.4826   7.0029   24.763   10.566   29.601   11.774 -4.837793 15.82009     ? 
1 1 1   15    4   38 o   74.779   6.4502   38.798   6.3577  ?    47.189   9.0334   30.562   8.9494   83.059   8.1085   66.498   10.034 16.56065 12.90048     ? 
1 1 1   15    4   39 o  120.537   5.7663  100.052   9.2132  ?   103.064   12.248   96.126   13.983  122.856   7.4326  118.219   8.8181 4.636200 11.53264     ? 
1 1 1   15    4   40 o  134.709   5.2309  124.526   9.4125  ?   139.265   13.469  110.455   13.159  142.646   7.0394  126.771   7.7391 15.87459 10.46170     ? 
1 1 1   15    4   41 o   39.641   9.0862   11.036   5.4611  ?    12.298   8.4720   10.138   7.1433   41.385   13.384   37.897   12.293 3.488308 18.17242     ? 
1 1 1   15    4   42 o  101.385   6.2320   71.853   8.3357  ?    71.621   12.982   72.016   10.873  100.868   9.5951  101.902   7.9553 -1.033882 12.46410     ? 
1 1 1   15    4   43 o   74.405   7.3944   39.706   7.3306  ?    34.879   10.394   44.484   10.341   69.581   11.137   79.229   9.7306 -9.648460 14.78874     ? 
1 1 1   15    4   44 o   40.444   8.8513   12.109   5.7846  ?    17.579   7.6217   4.6762   8.8838   48.336   11.848   32.553   13.153 15.78305 17.70254     ? 
1 1 1   15    4   45 o   25.775   7.4642  -0.0544   4.7412  ?   -8.6503   7.2030   6.5169   6.2979   19.935   9.5334   31.614   11.488 -11.67840 14.92843     ? 
1 1 1   15    4   46 o   50.295   9.0103   18.727   6.2870  ?    28.815   9.7281   11.492   8.2387   61.366   12.248   39.225   13.219 22.14114 18.02068     ? 
1 1 1   15    4   47 o   19.102   6.4092  -8.4997   4.5665  ?   -2.0811   6.5661 -14.5126   6.3552   22.575   10.194   15.630   7.7714 6.945258 12.81845     ? 
1 1 1   15    4   48 o   55.737   8.8925   24.897   6.4035  ?    26.123   10.049   24.059   8.3092   56.198   13.500   55.275   11.578 0.9237976 17.78497     ? 
1 1 1   15    4   49 o   27.028   8.0549   2.8198   4.9878  ?    2.3251   7.2639   3.2611   6.8609   26.822   11.443   27.234   11.340 -0.4122906 16.10979     ? 
1 1 1   15    4   50 o   35.930   9.4784   10.591   6.1352  ?    11.303   8.1820   9.6772   9.2732   36.733   13.127   35.126   13.676 1.607468 18.95674     ? 
1 1 1   15    5    0 o  1225.44   14.565 10120.99  239.249  270.000 10210.23  339.721 10033.17  336.993  1230.81   20.591  1220.07   20.606 -0.000000 0.000000  1.00 
1 1 1   15    5    1 o  629.161   6.3857  2658.95   53.888  104.700  2667.05   76.295  2650.89   76.125  630.117   9.0271  628.205   9.0344 1.912964 12.77142  0.98 
1 1 1   15    5    2 o  199.611   4.7522  264.578   12.405   23.800  255.112   15.742  280.088   20.150  194.968   6.0196  204.253   7.3551 -9.285263 9.504372  0.79 
1 1 1   15    5    3 o  306.461   4.8631  630.498   19.988  344.600  623.758   28.338  637.172   28.198  304.828   6.9308  308.093   6.8236 -3.264862 9.726147  0.93 
1 1 1   15    5    4 o  188.176   4.6399  237.559   11.702   37.800  250.934   16.743  224.786   16.363  193.354   6.4558  182.998   6.6662 10.35622 9.279897  0.88 
1 1 1   15    5    5 o  175.232   4.6435  206.025   10.912  224.000  211.689   15.603  200.603   15.266  177.589   6.5502  172.875   6.5835 4.713348 9.286981  0.73 
1 1 1   15    5    6 o  278.954   4.8158  522.087   18.003  105.000  553.076   25.764  492.517   25.167  287.044   6.6919  270.865   6.9273 16.17911 9.631613  0.81 
1 1 1   15    5    7 o  162.609   5.5683  179.507   11.931  157.700  165.922   18.284  189.583   15.746  157.169   8.6730  168.048   6.9858 -10.87897 11.13654  0.77 
1 1 1   15    5    8 o  465.227   5.9734  1453.20   36.874  314.300  1457.39   56.476  1450.09   48.682  465.761   9.0401  464.694   7.8105 1.066437 11.94686  0.90 
1 1 1   15    5    9 o  435.078   6.9422  1271.60   39.688   72.400  1275.36   62.819  1269.10   51.201  435.520   10.754  434.637   8.7826 0.8826599 13.88444  0.97 
1 1 1   15    5   10 o   75.997   7.5027   42.119   6.6820  302.700   32.657   11.609   46.807   8.1713   68.506   13.112   83.489   7.2969 -14.98301 15.00533  0.85 
1 1 1   15    5   11 o  276.683   5.2142  515.719   19.158  352.800  502.273   29.018  526.109   25.508  273.447   7.9117  279.919   6.7939 -6.472260 10.42842  0.92 
1 1 1   15    5   12 o  360.080   6.3008  878.823   28.651  166.200  848.985   49.309  894.032   35.203  355.295   10.347  364.865   7.1933 -9.569916 12.60167  0.94 
1 1 1   15    5   13 o  485.887   6.5381  1586.80   42.594  217.900  1529.08   59.958  1645.60   60.520  476.953   9.3723  494.821   9.1185 -17.86850 13.07626  0.98 
1 1 1   15    5   14 o  228.519   4.7983  350.657   14.707  124.600  352.998   20.780  348.308   20.818  229.285   6.7567  227.754   6.8148 1.530441 9.596602  0.83 
1 1 1   15    5   15 o   67.626   6.8528   30.896   6.1157  111.500   31.570   8.0132   29.956   9.4646   68.532   8.7174   66.721   10.576 1.811539 13.70564  0.86 
1 1 1   15    5   16 o  229.453   5.2429  355.216   15.932  266.700  363.631   21.070  343.980   24.346  232.676   6.7514  226.230   8.0232 6.445663 10.48580  0.93 
1 1 1   15    5   17 o  400.971   5.3021  1080.27   28.516  244.800  1073.65   40.241  1086.95   40.414  399.736   7.5054  402.207   7.4913 -2.470764 10.60425  0.92 
1 1 1   15    5   18 o  172.837   5.2464  200.146   12.026  208.900  196.932   15.807  204.565   18.532  171.217   6.8830  174.457   7.9198 -3.239655 10.49285  0.86 
1 1 1   15    5   19 o  254.253   4.8382  434.376   16.500  276.300  435.077   23.319  433.674   23.349  254.459   6.8324  254.047   6.8522 0.4120178 9.676477  0.95 
1 1 1   15    5   20 o  191.983   6.1667  247.275   15.612  167.400  244.039   20.238  252.030   24.533  190.493   7.9206  193.473   9.4539 -2.979980 12.33341  0.90 
1 1 1   15    5   21 o   76.046   6.3723   38.137   6.4250  169.600   47.197   9.8630   31.459   8.4682   83.739   8.7813   68.353   9.2365 15.38557 12.74455  0.95 
1 1 1   15    5   22 o  417.503   5.3884  1172.70   30.175  ?   1178.75   42.687  1166.65   42.659  418.582   7.6031  416.423   7.6376 2.159882 10.77682     ? 
1 1 1   15    5   23 o   95.554   8.0894   61.821   8.7693  ?    61.904   10.023   61.553   18.107   95.895   7.7927   95.212   14.178 0.6830444 16.17878     ? 
1 1 1   15    5   24 f  116.975   5.4985   92.271   8.5787  ?    93.457   11.578   90.827   12.774  117.836   7.3254  116.114   8.2021 1.722206 10.99709     ? 
1 1 1   15    5   25 o   92.549   6.3124   57.657   7.8215  ?    59.697   11.486   55.892   10.681   94.062   9.1036   91.035   8.7471 3.026451 12.62488     ? 
1 1 1   15    5   26 o   58.499   8.2697   23.817   6.2357  ?    26.319   9.3779   21.834   8.3487   61.266   11.841   55.733   11.548 5.532738 16.53936     ? 
1 1 1   15    5   27 o  179.611   5.1574  216.778   12.355  ?   211.333   16.527  223.676   18.603  177.104   6.9571  182.118   7.6154 -5.014633 10.31489     ? 
1 1 1   15    5   28 o  184.031   5.1666  227.800   12.645  ?   233.056   19.270  223.825   16.758  185.828   7.7312  182.233   6.8559 3.594666 10.33318     ? 
1 1 1   15    5   29 o  106.393   6.6079   75.461   9.2392  ?    82.844   14.886   70.834   11.784  110.470   10.046  102.316   8.5864 8.153870 13.21575     ? 
1 1 1   15    5   30 o   69.754   6.1908   32.996   5.7834  ?    31.048   8.2023   34.922   8.1560   67.682   9.0352   71.826   8.4658 -4.144508 12.38161     ? 
1 1 1   15    5   31 o  201.787   5.2999  276.450   14.154  ?   282.418   18.682  268.406   21.688  204.501   6.8108  199.073   8.1222 5.427597 10.59983     ? 
1 1 1   15    5   32 o   38.221   8.2809   10.056   4.6450  ?    9.9862   6.7020   10.121   6.4437   38.183   11.849   38.258   11.571 -0.7439041E-01 16.56185     ? 
1 1 1   15    5   33 o  105.560   5.3410   75.636   7.5533  ?    72.026   10.738   79.171   10.627  103.030   7.7701  108.089   7.3301 -5.058655 10.68197     ? 
1 1 1   15    5   34 o   58.626   7.1033   24.143   5.3896  ?    19.709   7.6417   28.532   7.6026   52.560   11.183   64.691   8.7617 -12.13108 14.20660     ? 
1 1 1   15    5   35 o   36.371   8.3296   8.8863   4.7315  ?    6.3806   6.8457   11.178   6.5471   33.003   11.980   39.740   11.577 -6.737236 16.65912     ? 
1 1 1   15    5   36 o  117.069   5.6463   92.664   8.8084  ?   100.189   13.410   86.953   11.682  121.148   8.2526  112.989   7.7082 8.159248 11.29256     ? 
1 1 1   15    5   37 o   18.300   6.0799  -6.5934   3.9068  ?  -10.4804   5.5095  -2.6621   5.5408   15.812   7.7402   20.789   9.3780 -4.976979 12.15971     ? 
1 1 1   15    5   38 o  137.599   5.5514  129.634   10.148  ?   131.862   13.524  126.764   15.351  139.138   7.2466  136.059   8.4119 3.079178 11.10283     ? 
1 1 1   15    5   39 o   74.830   6.8456   38.309   6.7812  ?    30.557   9.1013   47.982   10.167   66.284   10.237   83.375   9.0917 -17.09095 13.69129     ? 
1 1 1   15    5   40 o   45.419   8.4473   15.380   5.2892  ?    12.028   7.7728   18.271   7.2180   40.835   12.775   50.004   11.056 -9.168915 16.89466     ? 
1 1 1   15    5   41 o   23.797   7.5505  -2.1770   4.8557  ?   -7.0529   8.7549  -0.0108   5.8355   23.939   11.156   23.655   10.178 0.2838078 15.10105     ? 
1 1 1   15    5   42 o   83.112   7.5759   50.910   7.8609  ?    35.283   11.149   66.359   11.085   68.713   12.560   97.512   8.4756 -28.79891 15.15188     ? 
1 1 1   15    5   43 o   34.604   8.6380   8.0258   5.0162  ?    6.9061   7.1271   9.1248   7.0614   33.158   12.195   36.050   12.237 -2.892307 17.27600     ? 
1 1 1   15    5   44 o   37.662   8.7368   9.3374   5.6954  ?    16.358   7.9154   1.8005   8.2011   46.361   12.461   28.963   12.249 17.39860 17.47355     ? 
1 1 1   15    5   45 o   47.250   8.4234   16.909   5.5315  ?    23.814   8.0746   10.802   7.5931   56.327   11.082   38.174   12.688 18.15240 16.84681     ? 
1 1 1   15    5   46 o   58.079   8.1519   26.094   6.1446  ?    19.374   9.0891   31.751   8.3389   49.543   13.368   66.616   9.3327 -17.07312 16.30384     ? 
1 1 1   15    5   47 o   36.959   8.5640   9.6504   5.4335  ?    16.839   7.7726   2.7796   7.5987   45.744   12.370   28.175   11.847 17.56922 17.12805     ? 
1 1 1   15    5   48 o   37.076   9.0093   10.680   5.5376  ?    7.6865   7.9170   13.548   7.7483   33.359   12.728   40.793   12.754 -7.434513 18.01851     ? 
1 1 1   15    5   49 o   21.274   7.0651  -5.0750   5.0388  ?   -4.6487   7.8315  -5.3761   6.5821   22.539   10.519   20.009   9.4346 2.529955 14.13029     ? 
1 1 1   15    5   50 o   32.660   9.1151   8.0123   5.8858  ?    8.2672   7.9769   7.7076   8.7203   32.783   12.707   32.537   13.072 0.2463875 18.23017     ? 
1 1 1   15    6    0 o  140.097   6.7427  133.594   12.529  270.000  128.916   17.690  138.304   17.749  137.566   9.6977  142.628   9.3706 -0.000000 0.000000  0.03 
1 1 1   15    6    1 o  536.295   5.8758  1931.54   42.267  294.900  1930.50   59.796  1932.57   59.752  536.151   8.3150  536.439   8.3044 -0.2887573 11.75165  0.98 
1 1 1   15    6    2 o  209.041   4.7654  290.323   13.026  110.500  280.426   16.533  306.522   21.152  204.411   6.0302  213.671   7.3804 -9.260498 9.530703  0.50 
1 1 1   15    6    3 o  390.752   5.1919  1025.18   27.210  358.500  1016.03   38.575  1034.23   38.387  389.014   7.3928  392.490   7.2918 -3.475769 10.38383  0.93 
1 1 1   15    6    4 o  200.226   5.0299  269.412   13.343  309.500  267.402   20.498  270.890   17.578  199.561   7.6579  200.891   6.5235 -1.330582 10.05979  0.42 
1 1 1   15    6    5 o  767.297   7.2225  3956.92   74.332  323.100  3962.00  105.324  3951.87  104.919  767.786   10.227  766.808   10.201 0.9779663 14.44510  0.99 
1 1 1   15    6    6 o  383.263   5.1706  985.966   26.576  217.000  1010.50   37.915  962.266   37.263  387.951   7.2863  378.575   7.3384 9.375854 10.34127  0.93 
1 1 1   15    6    7 o  455.497   5.4864  1393.23   33.519  125.500  1401.93   47.612  1384.68   47.196  456.906   7.7691  454.089   7.7488 2.817627 10.97283  0.95 
1 1 1   15    6    8 o  101.063   5.0870   68.799   6.8733  119.300   64.522   9.9114   72.760   9.5399   98.022   7.5386  104.104   6.8321 -6.081940 10.17391  0.88 
1 1 1   15    6    9 o  478.654   5.6015  1538.87   35.962  265.300  1545.64   51.032  1532.19   50.686  479.699   7.9314  477.609   7.9121 2.089691 11.20308  0.95 
1 1 1   15    6   10 o  197.330   4.6972  261.390   12.431  169.600  265.803   17.728  257.122   17.436  198.968   6.6430  195.692   6.6428 3.276199 9.394432  0.84 
1 1 1   15    6   11 o   71.014   5.8772   34.018   5.5756  357.700   36.553   7.7604   31.312   8.0159   73.767   7.8432   68.261   8.7550 5.506538 11.75443  0.51 
1 1 1   15    6   12 o  305.896   5.2955  628.770   21.520  329.100  626.112   32.739  630.793   28.556  305.295   7.9951  306.496   6.9462 -1.201111 10.59108  0.88 
1 1 1   15    6   13 o  298.179   5.9579  592.359   22.550   11.500  612.927   39.076  582.090   27.612  301.940   9.6486  294.419   6.9920 7.520782 11.91571  0.96 
1 1 1   15    6   14 o  296.374   5.3345  592.487   20.945  148.500  573.968   31.974  606.406   27.720  292.259   8.1564  300.490   6.8776 -8.230865 10.66905  0.94 
1 1 1   15    6   15 o  126.128   5.3039  106.694   8.9218  105.000  108.666   13.405  105.125   11.954  127.161   7.8592  125.095   7.1245 2.066048 10.60782  0.87 
1 1 1   15    6   16 o  335.719   5.8166  757.546   26.191   11.100  752.641   36.836  762.562   37.247  334.622   8.2072  336.817   8.2447 -2.194733 11.63327  0.96 
1 1 1   15    6   17 o  303.635   5.7120  619.688   23.262   58.300  619.363   32.746  620.019   33.052  303.557   8.0425  303.712   8.1135 -0.1549072 11.42410  0.78 
1 1 1   15    6   18 o  132.660   5.4145  118.719   9.5350  221.000  115.204   14.448  121.431   12.691  130.890   8.2294  134.429   7.0387 -3.538635 10.82899  0.61 
1 1 1   15    6   19 o  384.313   6.7405  995.415   34.070  274.400  989.577   53.650  999.361   44.105  383.216   10.438  385.410   8.5319 -2.193420 13.48091  0.96 
1 1 1   15    6   20 o   33.675   8.1942   6.4787   4.7137  336.900   2.4669   6.7973   10.195   6.5424   28.634   11.528   38.717   11.648 -10.08323 16.38835  0.41 
1 1 1   15    6   21 o  214.809   5.2036  311.940   14.794  ?   299.662   22.603  321.141   19.567  211.039   7.9852  218.579   6.6743 -7.539551 10.40720     ? 
1 1 1   15    6   22 o  240.958   6.8156  391.712   21.551  ?   392.401   27.761  390.668   34.188  241.363   8.5752  240.554   10.596 0.8092957 13.63123     ? 
1 1 1   15    6   23 o   52.147   7.5127   17.697   5.3641  ?    33.308   8.3374   6.6714   7.0068   70.295   8.8426   33.998   12.148 36.29721 15.02530     ? 
1 1 1   15    6   24 o  255.952   5.2890  442.221   17.951  ?   449.055   23.771  433.152   27.385  258.338   6.8601  253.565   8.0519 4.772995 10.57802     ? 
1 1 1   15    6   25 o  214.408   6.2002  310.718   17.421  ?   307.579   27.690  312.775   22.413  213.369   9.6755  215.447   7.7559 -2.077301 12.40038     ? 
1 1 1   15    6   26 o   62.245   6.8056   26.835   5.4861  ?    22.986   7.8915   30.434   7.6320   57.350   10.651   67.141   8.4748 -9.790760 13.61130     ? 
1 1 1   15    6   27 o   43.148   8.0305   12.451   4.8722  ?    18.873   7.3872   7.5074   6.4819   51.781   10.977   34.515   11.724 17.26648 16.06091     ? 
1 1 1   15    6   28 o   57.482   7.4010   22.490   5.5544  ?    26.953   8.3868   19.003   7.4131   63.042   9.9184   51.921   10.987 11.12115 14.80195     ? 
1 1 1   15    6   29 o   89.814   6.0123   53.865   7.1689  ?    59.510   11.139   49.873   9.3667   93.744   8.8587   85.884   8.1311 7.860016 12.02465     ? 
1 1 1   15    6   30 o  165.805   5.2273  185.704   11.552  ?   185.250   15.483  186.274   17.348  165.645   6.9688  165.964   7.7933 -0.3188629 10.45462     ? 
1 1 1   15    6   31 o  185.739   5.9753  235.848   14.032  ?   239.797   17.267  228.171   24.075  188.403   6.8330  183.075   9.8043 5.328079 11.95054     ? 
1 1 1   15    6   32 o   95.254   5.7676   61.109   7.3368  ?    56.857   9.8294   66.457   11.025   91.561   8.0037   98.947   8.3069 -7.385712 11.53529     ? 
1 1 1   15    6   33 o   30.050   8.1205   4.3406   4.5532  ?    3.6750   6.1951   5.1224   6.7146   28.778   11.186   31.322   11.775 -2.543713 16.24104     ? 
1 1 1   15    6   34 o  114.841   5.3749   89.873   8.2407  ?    99.684   11.650   80.047   11.659  121.216   7.1653  108.466   8.0136 12.74979 10.74985     ? 
1 1 1   15    6   35 o   53.992   7.6067   20.585   5.3938  ?    25.382   7.7335   16.041   7.5267   60.822   9.4795   47.162   11.899 13.66046 15.21335     ? 
1 1 1   15    6   36 o   67.130   6.5518   30.987   5.8863  ?    28.963   8.3824   32.956   8.2676   64.901   9.6292   69.358   8.8871 -4.456810 13.10354     ? 
1 1 1   15    6   37 o   97.115   5.9866   64.868   7.7334  ?    63.014   11.611   66.346   10.368   95.714   9.0441   98.517   7.8460 -2.802818 11.97313     ? 
1 1 1   15    6   38 o   88.085   6.3461   52.450   7.4313  ?    44.388   9.8627   63.039   11.303   80.338   9.1526   95.832   8.7931 -15.49414 12.69213     ? 
1 1 1   15    6   39 o  128.723   5.6904  114.509   9.6942  ?   118.301   12.848  109.495   14.772  131.492   7.2846  125.954   8.7440 5.537842 11.38081     ? 
1 1 1   15    6   40 o  108.643   7.1849   87.142   9.4812  ?    71.035   16.507   95.072   11.582   99.613   12.355  117.672   7.3383 -18.05853 14.36970     ? 
1 1 1   15    6   41 o   83.036   6.2814   47.602   6.9486  ?    40.575   9.4023   56.060   10.315   76.231   9.1956   89.841   8.5596 -13.61069 12.56288     ? 
1 1 1   15    6   42 o   48.020   8.9282   17.634   5.7889  ?    16.393   9.0510   18.493   7.5305   46.318   13.646   49.723   11.518 -3.404728 17.85647     ? 
1 1 1   15    6   43 o   57.767   8.3007   25.374   6.2204  ?    19.721   9.4550   29.689   8.2596   50.665   13.620   64.869   9.4928 -14.20497 16.60145     ? 
1 1 1   15    6   44 o   38.314   8.9844   10.796   5.4262  ?    12.240   7.3125   9.0277   8.0945   40.321   12.355   36.306   13.048 4.014118 17.96884     ? 
1 1 1   15    6   45 o   67.623   7.1510   33.076   6.1945  ?    42.717   9.1807   25.018   8.3929   77.595   8.8210   57.651   11.258 19.94375 14.30196     ? 
1 1 1   15    6   46 o   28.138   7.8334   2.8873   4.6698  ?   -1.9795   6.6001   7.7660   6.6082   22.908   10.294   33.368   11.810 -10.46059 15.66682     ? 
1 1 1   15    6   47 o   84.489   6.2985   52.159   7.0969  ?    46.834   10.127   57.299   9.9486   79.808   9.4601   89.170   8.3180 -9.361694 12.59695     ? 
1 1 1   15    6   48 o   25.669   7.9099   0.6366   5.1727  ?   -1.5497   7.4922   2.6280   7.1503   24.176   10.906   27.161   11.460 -2.984060 15.81973     ? 
1 1 1   15    6   49 o   46.504   7.9768   15.508   6.0680  ?    32.620   9.2150   2.4083   8.0628   65.159   10.544   27.850   11.973 37.30956 15.95368     ? 
1 1 1   15    6   50 o   31.441   7.7138   4.6317   5.2480  ?   -8.0411   7.6191   16.072   7.2390   19.954   9.6100   42.928   12.069 -22.97395 15.42763     ? 
1 1 1   15    7    0 o  669.285   9.3796  3012.94   84.123   90.000  2976.08  118.386  3050.53  119.558  665.143   13.282  673.427   13.248 0.000000 0.000000  1.00 
1 1 1   15    7    1 o  449.014   5.4380  1353.79   32.751   54.000  1359.52   46.362  1348.09   46.271  449.962   7.6818  448.065   7.6992 1.896332 10.87597  0.94 
1 1 1   15    7    2 o  565.820   6.2407  2157.09   45.902   77.500  2177.24   58.288  2124.19   74.478  569.427   7.6316  562.214   9.8765 7.213196 12.48148  0.98 
1 1 1   15    7    3 o  133.512   4.7776  119.537   8.5512  345.600  124.441   12.320  114.979   11.878  136.152   6.7463  130.873   6.7668 5.278961 9.555220  0.58 
1 1 1   15    7    4 o  387.721   5.5871  1010.09   28.736  137.400  1005.81   43.973  1013.29   37.964  386.964   8.4722  388.479   7.2858 -1.515106 11.17412  0.67 
1 1 1   15    7    5 o  297.159   5.2173  590.172   20.642  251.400  571.455   27.383  614.803   31.413  291.746   6.9977  302.572   7.7403 -10.82584 10.43458  0.71 
1 1 1   15    7    6 f  583.195   6.1393  2284.84   48.022  348.600  2308.19   68.260  2261.96   67.573  586.145   8.6823  580.245   8.6824 5.899902 12.27869  0.98 
1 1 1   15    7    7 o  348.748   5.0387  816.635   23.568  232.000  822.626   33.543  810.794   33.122  350.009   7.1449  347.486   7.1066 2.523865 10.07735  0.93 
1 1 1   15    7    8 o  179.786   4.7097  217.160   11.349   94.700  211.959   16.225  222.141   15.881  177.672   6.8085  181.899   6.5091 -4.226791 9.419360  0.16 
1 1 1   15    7    9 o  253.723   4.7644  432.618   16.197  281.200  411.598   22.970  453.407   22.843  247.580   6.9171  259.867   6.5537 -12.28720 9.528749  0.92 
1 1 1   15    7   10 o  312.892   4.9213  657.375   20.653  183.800  660.143   29.384  654.674   29.034  313.542   6.9869  312.243   6.9325 1.298340 9.842609  0.95 
1 1 1   15    7   11 o  315.613   5.3780  671.982   22.493  109.800  649.037   34.270  689.347   29.813  310.819   8.2201  320.406   6.9371 -9.587158 10.75610  0.88 
1 1 1   15    7   12 o  120.532   4.9863   97.563   8.0610  232.900   96.374   11.385   98.757   11.415  119.795   7.0857  121.268   7.0176 -1.473640 9.972657  0.64 
1 1 1   15    7   13 o  121.417   5.0398   99.028   8.2070  208.000   99.980   11.572   98.065   11.641  122.005   7.0716  120.828   7.1828 1.176575 10.07964  0.87 
1 1 1   15    7   14 o  661.825   7.1529  2946.86   62.818  152.000  2952.44   96.154  2942.70   82.972  662.208   10.826  661.442   9.3523 0.7658081 14.30584  0.98 
1 1 1   15    7   15 o  174.543   5.7493  199.277   12.844  353.300  222.842   22.230  187.469   15.736  182.031   9.1050  167.054   7.0226 14.97708 11.49859  0.14 
1 1 1   15    7   16 o  103.508   5.3380   72.181   7.3804  137.900   79.834   10.447   64.556   10.428  109.010   7.1452   98.006   7.9325 11.00361 10.67602  0.90 
1 1 1   15    7   17 o  267.377   6.2745  480.637   22.076  275.200  479.513   28.563  482.305   34.792  267.067   7.9736  267.687   9.6901 -0.6199341 12.54895  0.92 
1 1 1   15    7   18 o  462.404   6.0126  1437.46   36.916  141.700  1431.45   48.816  1445.48   56.418  461.377   7.8883  463.430   9.0763 -2.052948 12.02519  0.95 
1 1 1   15    7   19 o  123.129   5.0768  101.935   8.3810   95.800   98.414   11.843  105.468   11.861  120.994   7.2978  125.264   7.0597 -4.270576 10.15369  0.88 
1 1 1   15    7   20 o  206.270   4.8089  286.094   13.295  ?   272.808   18.765  299.485   18.839  201.450   6.9448  211.090   6.6537 -9.640457 9.617766     ? 
1 1 1   15    7   21 o  347.535   5.5102  810.442   25.440  ?   796.009   33.590  829.858   38.960  343.994   7.2800  351.077   8.2735 -7.082336 11.02040     ? 
1 1 1   15    7   22 f  111.126   5.6051   82.621   8.2862  ?    87.109   12.683   79.279   10.945  113.720   8.3153  108.532   7.5184 5.188225 11.21023     ? 
1 1 1   15    7   23 o  306.243   5.7645  631.313   23.668  ?   656.965   33.985  607.153   32.981  312.286   8.1135  300.201   8.1908 12.08505 11.52897     ? 
1 1 1   15    7   24 o   53.517   8.6623   18.877   6.0892  ?    28.686   9.8121   12.734   7.7654   64.073   11.854   42.960   12.634 21.11226 17.32470     ? 
1 1 1   15    7   25 o  230.108   5.5559  357.048   17.148  ?   354.765   24.228  359.339   24.273  229.368   7.8751  230.848   7.8392 -1.479706 11.11177     ? 
1 1 1   15    7   26 o  100.631   5.6084   67.546   7.5156  ?    74.846   11.502   62.107   9.9283  105.305   8.1431   95.957   7.7139 9.348099 11.21673     ? 
1 1 1   15    7   27 o  163.014   5.5180  179.361   12.065  ?   181.253   17.142  177.505   16.983  163.866   7.7990  162.161   7.8082 1.704285 11.03595     ? 
1 1 1   15    7   28 o  177.173   4.8281  211.697   11.473  ?   213.201   16.307  210.222   16.145  177.795   6.8381  176.551   6.8177 1.243820 9.656127     ? 
1 1 1   15    7   29 o   59.107   7.5656   24.226   5.7435  ?    23.991   9.0483   24.385   7.4330   58.246   11.982   59.968   9.2410 -1.721840 15.13123     ? 
1 1 1   15    7   30 o  188.059   5.2771  239.050   13.144  ?   239.767   20.264  238.529   17.270  188.182   8.0285  187.938   6.8511 0.2439880 10.55430     ? 
1 1 1   15    7   31 o  152.968   5.3335  159.432   10.831  ?   166.906   14.532  150.094   16.244  157.144   6.8947  148.792   8.1392 8.351654 10.66695     ? 
1 1 1   15    7   32 o   69.306   7.3278   34.446   6.3819  ?    39.432   8.4211   27.717   9.7818   76.186   8.2407   62.426   12.119 13.76048 14.65563     ? 
1 1 1   15    7   33 o  159.879   4.9010  173.250   10.504  ?   166.549   14.858  179.945   14.852  156.755   7.0665  163.003   6.7930 -6.247345 9.802061     ? 
1 1 1   15    7   34 o  134.644   5.0771  123.243   9.1517  ?   114.468   12.933  132.043   12.952  129.780   7.4297  139.509   6.9216 -9.728958 10.15428     ? 
1 1 1   15    7   35 o  105.024   5.4118   75.230   7.6076  ?    80.125   10.704   70.232   10.815  108.544   7.3519  101.505   7.9435 7.039459 10.82359     ? 
1 1 1   15    7   36 o  118.988   5.2998   96.571   8.4537  ?   100.050   11.941   93.075   11.969  121.176   7.3469  116.801   7.6402 4.374763 10.59952     ? 
1 1 1   15    7   37 f  105.030   6.1804   75.650   8.7040  ?    78.306   12.446   73.108   12.177  106.848   8.6843  103.212   8.7960 3.636658 12.36071     ? 
1 1 1   15    7   38 o   39.589   8.6736   10.159   5.9599  ?    18.343   7.9306  -0.4604   9.0340   50.174   11.954   29.003   12.571 21.17148 17.34728     ? 
1 1 1   15    7   39 o   34.015   9.0119   6.6671   5.5211  ?    6.8948   7.3063   6.3640   8.4297   33.746   12.357   34.284   13.121 -0.5378227 18.02378     ? 
1 1 1   15    7   40 o   41.892   8.7851   12.620   5.8386  ?    4.5787   8.6652   19.306   7.9015   32.611   13.056   51.174   11.759 -18.56324 17.57028     ? 
1 1 1   15    7   41 o   46.565   8.7713   16.058   5.5784  ?    19.040   8.3562   13.661   7.4924   50.314   12.450   42.815   12.359 7.498821 17.54257     ? 
1 1 1   15    7   42 o   43.090   9.6349   13.871   6.0672  ?    13.737   10.317   13.942   7.5014   43.156   14.791   43.024   12.351 0.1321182 19.26988     ? 
1 1 1   15    7   43 o   46.269   8.4376   16.108   5.2850  ?    17.722   7.5034   14.519   7.4453   48.620   11.657   43.918   12.202 4.702026 16.87511     ? 
1 1 1   15    7   44 o   80.082   7.0919   47.515   7.3373  ?    56.052   9.8629   36.935   10.980   89.271   8.2370   70.893   11.547 18.37840 14.18390     ? 
1 1 1   15    7   45 o   44.853   8.9912   15.088   5.6705  ?    19.858   8.7667   11.656   7.4355   50.426   12.907   39.279   12.521 11.14693 17.98244     ? 
1 1 1   15    7   46 o   41.645   8.6728   13.501   5.2462  ?    16.714   7.5875   10.557   7.2617   46.056   12.119   37.235   12.410 8.820133 17.34558     ? 
1 1 1   15    7   47 o   38.906   8.9162   11.993   5.3602  ?    10.036   7.5204   14.014   7.6420   36.177   12.615   41.634   12.604 -5.456249 17.83243     ? 
1 1 1   15    7   48 o   31.012   8.4900   5.6612   5.3449  ?    0.7197   7.6324   10.416   7.4872   25.961   11.397   36.064   12.587 -10.10368 16.98008     ? 
1 1 1   15    7   49 o   23.924   7.3040  -2.2995   4.9119  ?  -11.5709   7.1763   5.8724   6.7374   18.000   8.8163   29.848   11.647 -11.84746 14.60792     ? 
1 1 1   15    7   50 o   28.678   8.6340   3.3178   5.7031  ?    8.8475   9.3689   0.0625   7.1884   33.301   13.489   24.055   10.781 9.246103 17.26795     ? 
1 1 1   15    8    0 o   55.619   10.894   25.003   7.0324  270.000   26.497   10.098   23.597   9.7990   57.730   15.093   53.508   15.714 -0.000000 0.000000  0.04 
1 1 1   15    8    1 o  332.215   4.9542  741.023   22.076  169.000  744.107   31.264  737.956   31.176  332.905   7.0015  331.526   7.0110 1.379272 9.908381  0.91 
1 1 1   15    8    2 o  367.476   5.4729  902.158   26.750  354.800  871.984   35.354  942.565   40.913  360.354   7.3146  374.597   8.1428 -14.24307 10.94571  0.96 
1 1 1   15    8    3 o   55.750   6.5398   21.358   4.7395  333.500   19.790   6.9877   22.694   6.4499   53.378   10.131   58.123   8.2733 -4.745712 13.07965  0.38 
1 1 1   15    8    4 o  424.870   5.7489  1210.39   32.413   24.500  1227.68   49.755  1197.64   42.722  427.453   8.6781  422.287   7.5426 5.165894 11.49784  0.95 
1 1 1   15    8    5 o  613.669   6.3094  2530.77   51.933  242.700  2523.40   73.560  2538.09   73.330  612.774   8.9499  614.564   8.8959 -1.789307 12.61889  0.98 
1 1 1   15    8    6 o  451.110   5.4627  1366.93   33.052   74.600  1362.68   46.891  1371.14   46.596  450.409   7.7617  451.811   7.6889 -1.402374 10.92535  0.97 
1 1 1   15    8    7 o  271.993   4.8047  496.712   17.527   96.200  499.241   24.998  494.268   24.580  272.672   6.8351  271.314   6.7542 1.357727 9.609322  0.88 
1 1 1   15    8    8 o  307.105   4.8987  633.514   20.171  220.200  617.067   28.618  649.753   28.437  303.136   7.0384  311.074   6.8154 -7.937622 9.797317  0.94 
1 1 1   15    8    9 o  616.025   6.3283  2550.34   52.287   88.000  2524.19   73.919  2576.53   73.971  612.859   8.9923  619.192   8.9066 -6.333130 12.65659  0.97 
1 1 1   15    8   10 o  278.172   4.8360  519.732   18.039  339.600  510.279   25.654  528.977   25.369  275.664   6.9382  280.680   6.7387 -5.015381 9.672072  0.91 
1 1 1   15    8   11 o  467.173   5.7547  1469.44   34.861  272.600  1454.81   56.993  1478.19   44.066  465.196   9.1340  469.151   7.0027 -3.955475 11.50942  0.98 
1 1 1   15    8   12 o  301.729   4.9067  611.481   19.857  173.200  619.721   28.168  603.341   27.996  303.751   6.9138  299.707   6.9643 4.044495 9.813315  0.93 
1 1 1   15    8   13 o  397.733   5.6907  1064.77   30.032  237.500  1052.61   45.827  1073.92   39.760  395.674   8.6349  399.792   7.4146 -4.117859 11.38144  0.96 
1 1 1   15    8   14 o  199.414   4.7569  267.096   12.723   41.400  266.163   17.987  268.030   18.001  199.065   6.7364  199.763   6.7182 -0.6979065 9.513851  0.34 
1 1 1   15    8   15 o  359.725   5.5378  867.558   26.440   31.400  884.173   40.600  855.323   34.841  362.656   8.3466  356.794   7.2803 5.862549 11.07557  0.96 
1 1 1   15    8   16 o  137.156   4.9510  126.422   9.0997  213.300  119.364   12.796  133.645   12.943  133.277   7.1579  141.036   6.8422 -7.759644 9.902080  0.83 
1 1 1   15    8   17 o  337.440   5.8234  765.847   26.356  248.100  773.555   37.426  758.264   37.123  339.125   8.2280  335.755   8.2432 3.370361 11.64685  0.95 
1 1 1   15    8   18 o  368.645   5.6077  915.774   27.422  111.500  926.501   36.304  901.524   41.843  371.244   7.2908  366.047   8.5223 5.197449 11.21539  0.92 
1 1 1   15    8   19 o  192.260   5.1542  248.841   13.158  ?   250.734   17.455  246.349   20.027  193.144   6.7376  191.376   7.8019 1.768295 10.30845     ? 
1 1 1   15    8   20 o  261.715   5.2444  461.524   18.225  ?   466.158   24.194  455.445   27.712  263.296   6.8508  260.134   7.9422 3.161438 10.48871     ? 
1 1 1   15    8   21 o  122.369   5.4167  101.113   8.8237  ?   103.638   11.862   97.984   13.203  124.115   7.1252  120.622   8.1605 3.492584 10.83342     ? 
1 1 1   15    8   22 o   70.222   7.1680   33.420   6.7137  ?    31.975   9.9056   34.648   9.1308   68.784   10.737   71.660   9.4997 -2.876297 14.33592     ? 
1 1 1   15    8   23 o   41.721   9.0762   9.3607   5.8120  ?    19.767   9.6994   3.5309   7.2597   52.940   13.590   30.502   12.034 22.43776 18.15246     ? 
1 1 1   15    8   24 o  274.088   5.3211  508.587   19.309  ?   490.743   29.505  521.953   25.536  269.750   8.1547  278.427   6.8378 -8.676971 10.64215     ? 
1 1 1   15    8   25 o  131.463   5.2627  115.868   9.2185  ?   121.954   13.998  111.208   12.250  134.464   7.7616  128.462   7.1093 6.001831 10.52538     ? 
1 1 1   15    8   26 o   31.886   7.6703   3.1493   4.9211  ?    12.669   6.8638  -6.9207   7.0592   42.505   11.679   21.268   9.9461 21.23702 15.34053     ? 
1 1 1   15    8   27 f  107.862   5.5695   78.622   7.9877  ?    78.368   12.108   78.819   10.629  107.655   8.3852  108.069   7.3325 -0.4138107 11.13900     ? 
1 1 1   15    8   28 o  125.254   5.0696  105.810   8.4971  ?   116.078   12.213   96.174   11.830  131.165   6.9416  119.343   7.3904 11.82193 10.13924     ? 
1 1 1   15    8   29 f   74.197   6.1047   37.498   6.0435  ?    34.000   8.6938   40.768   8.4070   70.784   9.1569   77.610   8.0760 -6.826347 12.20947     ? 
1 1 1   15    8   30 o   88.423   6.6997   52.584   7.5439  ?    55.091   13.009   51.314   9.2597   89.808   10.800   87.039   7.9315 2.768631 13.39949     ? 
1 1 1   15    8   31 o   75.533   6.4874   39.465   6.4607  ?    33.784   9.5728   44.217   8.7555   70.335   10.147   80.730   8.0857 -10.39576 12.97474     ? 
1 1 1   15    8   32 o   80.022   7.3710   43.631   7.7777  ?    42.459   10.057   45.376   12.269   78.839   9.5104   81.205   11.264 -2.366264 14.74190     ? 
1 1 1   15    8   33 o   38.024   8.4711   9.3094   4.8571  ?    13.510   7.5910   6.3978   6.3203   43.549   12.399   32.499   11.545 11.05017 16.94214     ? 
1 1 1   15    8   34 o   94.268   5.5117   60.540   6.9668  ?    59.733   9.9376   61.320   9.7695   93.627   7.9132   94.908   7.6745 -1.280182 11.02345     ? 
1 1 1   15    8   35 o   88.594   5.7407   53.912   6.7621  ?    46.116   9.6045   61.575   9.5222   82.083   8.7236   95.106   7.4646 -13.02276 11.48135     ? 
1 1 1   15    8   36 o   84.626   5.9311   49.121   6.7225  ?    45.983   9.4830   52.291   9.5312   81.852   8.6375   87.400   8.1304 -5.547630 11.86214     ? 
1 1 1   15    8   37 f   46.137   9.0065   15.136   6.1301  ?    7.9307   8.6389   22.444   8.7000   36.598   13.431   55.677   12.003 -19.07855 18.01307     ? 
1 1 1   15    8   38 o  112.675   5.6881   86.435   8.5257  ?    92.887   13.085   81.675   11.239  116.179   8.3969  109.171   7.6753 7.008194 11.37618     ? 
1 1 1   15    8   39 o   32.508   8.6903   5.4666   5.4743  ?    0.1127   8.5665   9.1621   7.1171   28.486   12.294   36.529   12.286 -8.043388 17.38066     ? 
1 1 1   15    8   40 o  170.480   5.4851  198.277   12.460  ?   182.459   16.502  219.251   19.002  162.775   7.5584  178.185   7.9508 -15.41031 10.97013     ? 
1 1 1   15    8   41 o   47.479   8.9894   17.090   5.8176  ?    17.108   8.7228   17.075   7.8077   47.374   13.223   47.584   12.181 -0.2102318 17.97886     ? 
1 1 1   15    8   42 o   53.080   8.8913   20.832   6.1788  ?    25.281   9.6511   17.743   8.0432   57.740   12.798   48.420   12.346 9.320156 17.78262     ? 
1 1 1   15    8   43 o   29.695   7.8469   3.5040   4.7954  ?   -3.5726   6.9834   9.8182   6.5966   22.664   10.344   36.726   11.803 -14.06151 15.69379     ? 
1 1 1   15    8   44 o   58.205   8.9110   26.237   6.7492  ?    28.057   9.2797   24.194   9.8339   60.853   11.795   55.556   13.361 5.297466 17.82209     ? 
1 1 1   15    8   45 o   34.462   11.175  -3.6426   9.9346  ?   -5.9924   11.417   3.6865   20.163   27.919   12.917   41.006   18.238 -13.08653 22.34916     ? 
1 1 1   15    8   46 o   46.815   8.6056   17.695   5.5394  ?    14.036   7.9696   21.115   7.7048   41.678   12.919   51.952   11.372 -10.27437 17.21125     ? 
1 1 1   15    8   47 o   25.170   7.6678   0.6098   4.7454  ?    3.4197   6.9936  -1.7878   6.4601   27.904   11.520   22.436   10.123 5.468470 15.33554     ? 
1 1 1   15    8   48 o   52.582   8.6663   23.045   6.0882  ?    17.480   8.6171   28.591   8.6028   45.111   13.321   60.053   11.089 -14.94182 17.33265     ? 
1 1 1   15    8   49 o   41.611   9.5638   15.392   6.0491  ?    16.656   9.4125   14.503   7.8955   42.569   14.126   40.653   12.897 1.916466 19.12757     ? 
1 1 1   15    9    0 o  704.638   9.6814  3341.84   91.421   90.000  3372.14  129.433  3311.68  129.146  707.838   13.644  701.439   13.739 0.000000 0.000000  1.00 
1 1 1   15    9    1 o  402.293   5.6417  1087.31   30.148  348.100  1087.98   39.962  1086.42   45.929  402.484   7.4024  402.103   8.5158 0.3818665 11.28342  0.98 
1 1 1   15    9    2 o  574.335   6.0894  2216.58   46.905  340.400  2177.15   66.224  2256.27   66.445  569.202   8.6741  579.468   8.5488 -10.26636 12.17875  0.97 
1 1 1   15    9    3 o  234.878   4.7002  370.572   14.801   52.500  362.379   21.081  378.536   20.786  232.312   6.7656  237.445   6.5264 -5.132584 9.400373  0.71 
1 1 1   15    9    4 o   77.339   5.4768   40.425   5.6421  256.500   37.451   8.2848   42.997   7.7050   74.661   8.2730   80.016   7.1791 -5.355209 10.95363  0.64 
1 1 1   15    9    5 o  200.383   4.6856  269.271   12.572  343.700  292.563   18.101  247.567   17.473  208.750   6.4648  192.017   6.7844 16.73315 9.371295  0.69 
1 1 1   15    9    6 o  230.004   4.7076  355.134   14.520  261.000  357.825   20.779  352.565   20.299  230.853   6.7106  229.154   6.6041 1.698792 9.415281  0.81 
1 1 1   15    9    7 o  324.224   4.9814  706.522   21.615  186.000  648.517   30.415  765.709   30.724  310.752   7.2971  337.696   6.7830 -26.94394 9.962801  0.94 
1 1 1   15    9    8 o  381.190   5.1620  975.920   26.391   9.0000  972.344   37.506  979.426   37.141  380.495   7.3489  381.885   7.2510 -1.390259 10.32393  0.96 
1 1 1   15    9    9 o  300.269   4.8839  605.828   19.657  156.200  583.242   27.876  628.167   27.724  294.690   7.0525  305.847   6.7582 -11.15683 9.767833  0.95 
1 1 1   15    9   10 o  473.120   5.5830  1503.86   35.426  344.500  1532.68   50.491  1475.92   49.717  477.585   7.8820  468.656   7.9091 8.929535 11.16599  0.97 
1 1 1   15    9   11 f  313.609   5.1022  660.003   20.751  280.600  663.617   34.047  657.866   26.175  314.222   8.0782  312.996   6.2347 1.226166 10.20440  0.95 
1 1 1   15    9   12 o  522.817   5.8367  1837.27   40.928  185.900  1860.07   58.075  1814.78   57.690  526.042   8.2308  519.592   8.2777 6.450562 11.67333  0.98 
1 1 1   15    9   13 o  261.011   4.8135  457.633   16.850  309.800  449.894   23.819  465.385   23.840  258.799   6.8618  263.224   6.7523 -4.424408 9.626935  0.88 
1 1 1   15    9   14 o  301.818   13.227  627.668   50.162   6.1000  645.844   61.579  591.815   86.485  309.101   14.853  294.534   21.892 14.56738 26.45469  0.93 
1 1 1   15    9   15 o  288.282   5.3026  558.093   20.278  310.500  562.278   31.122  555.007   26.730  289.172   8.0240  287.392   6.9343 1.780273 10.60516  0.50 
1 1 1   15    9   16 o  367.507   5.5721  905.294   27.175  187.900  928.181   41.813  888.558   35.756  371.448   8.3924  363.566   7.3323 7.882111 11.14429  0.90 
1 1 1   15    9   17 f  116.025   5.4955   90.765   8.4394  352.700   89.020   12.970   92.046   11.114  115.029   8.4062  117.021   7.0809 -1.992805 10.99107  0.94 
1 1 1   15    9   18 o  162.350   5.9743  177.393   12.211  ?   177.406   14.894  177.367   21.327  162.457   6.8353  162.242   9.8003 0.2143097 11.94850     ? 
1 1 1   15    9   19 o  449.336   5.9779  1363.64   35.650  ?   1389.33   47.372  1330.09   54.137  454.371   7.7729  444.302   9.0843 10.06985 11.95588     ? 
1 1 1   15    9   20 o   71.097   7.4126   35.063   6.7982  ?    29.825   9.9134   39.712   9.3404   65.440   11.725   76.754   9.0728 -11.31341 14.82516     ? 
1 1 1   15    9   21 o  195.327   5.5041  256.861   14.417  ?   259.129   20.632  254.696   20.155  196.164   7.8415  194.491   7.7261 1.673553 11.00828     ? 
1 1 1   15    9   22 o  226.620   5.9325  346.809   16.931  ?   344.311   29.495  348.036   20.677  225.811   9.7383  227.428   6.7781 -1.617676 11.86495     ? 
1 1 1   15    9   23 o   82.955   5.9670   46.341   6.5789  ?    47.021   10.034   45.828   8.7132   83.457   8.9637   82.453   7.8785 1.004143 11.93394     ? 
1 1 1   15    9   24 o  268.521   5.9724  488.807   20.323  ?   480.652   34.875  493.000   25.008  266.519   9.7559  270.524   6.8920 -4.005157 11.94474     ? 
1 1 1   15    9   25 o  127.528   5.4210  108.827   9.1806  ?   115.796   14.182  103.800   12.045  130.973   8.0731  124.083   7.2370 6.890335 10.84196     ? 
1 1 1   15    9   26 o  212.641   4.8068  304.952   13.703  ?   293.730   19.387  316.155   19.370  208.710   6.9252  216.573   6.6681 -7.863388 9.613640     ? 
1 1 1   15    9   27 o  184.137   5.2169  228.474   12.790  ?   225.302   17.028  232.581   19.373  182.743   6.9468  185.531   7.7849 -2.787750 10.43377     ? 
1 1 1   15    9   28 f  140.860   4.9600  134.051   9.3613  ?   127.198   13.252  140.878   13.226  137.238   7.1989  144.481   6.8250 -7.242569 9.919926     ? 
1 1 1   15    9   29 o  148.479   4.9210  149.111   9.7893  ?   144.069   14.015  153.915   13.679  145.993   7.1572  150.964   6.7555 -4.970627 9.841917     ? 
1 1 1   15    9   30 o   83.927   6.5465   49.345   7.0720  ?    42.042   11.218   54.161   9.1100   78.423   10.665   89.430   7.5947 -11.00640 13.09291     ? 
1 1 1   15    9   31 o   41.475   8.4374   12.148   4.9473  ?    11.766   7.0922   12.510   6.9048   40.938   12.084   42.013   11.778 -1.075161 16.87478     ? 
1 1 1   15    9   32 o   83.989   6.3745   48.056   7.1127  ?    47.516   9.4094   48.775   10.864   83.536   8.3977   84.442   9.5924 -0.9056931 12.74892     ? 
1 1 1   15    9   33 o  113.656   5.4980   87.337   8.3434  ?    82.042   11.170   94.021   12.549  109.826   7.5825  117.486   7.9636 -7.659622 10.99603     ? 
1 1 1   15    9   34 o   92.322   5.6417   57.949   6.9667  ?    64.344   10.122   52.192   9.6032   97.188   7.7649   87.456   8.1866 9.732635 11.28333     ? 
1 1 1   15    9   35 o   67.463   6.9481   32.276   6.0228  ?    26.704   8.7501   37.293   8.3025   61.134   11.079   73.793   8.3882 -12.65830 13.89621     ? 
1 1 1   15    9   36 o   66.098   7.9494   30.889   6.8797  ?    29.323   9.8790   32.364   9.5864   63.841   11.977   68.355   10.456 -4.514046 15.89874     ? 
1 1 1   15    9   37 o   68.381   7.5120   32.524   6.5267  ?    22.836   8.7186   44.874   9.8438   56.067   11.958   80.695   9.0948 -24.62749 15.02391     ? 
1 1 1   15    9   38 o  150.352   5.8854  156.667   11.807  ?   141.540   16.926  171.000   16.477  142.991   8.8252  157.714   7.7889 -14.72296 11.77081     ? 
1 1 1   15    9   39 o   70.183   10.219   33.737   7.7152  ?    42.219   17.623   31.726   8.5811   72.920   18.102   67.446   9.4856 5.474937 20.43713     ? 
1 1 1   15    9   40 o   39.430   9.3317   11.075   5.8110  ?    11.751   8.2620   10.414   8.1747   40.317   13.228   38.544   13.166 1.773521 18.66338     ? 
1 1 1   15    9   41 f   41.971   9.3855   13.006   5.9984  ?    16.085   8.6088   10.101   8.3627   45.919   13.246   38.023   13.301 7.895340 18.77100     ? 
1 1 1   15    9   42 o   28.414   8.0553   2.7889   4.9930  ?   -3.8903   8.2846   6.5988   6.2570   24.840   11.309   31.988   11.474 -7.148569 16.11062     ? 
1 1 1   15    9   43 o   35.251   8.5274   3.7733   5.1282  ?    18.646   9.5536  -2.2464   6.0780   48.661   13.929   21.842   9.8406 26.81848 17.05486     ? 
1 1 1   15    9   44 o   14.791   5.2662 -16.2877   4.2123  ?  -14.8744   6.9982 -17.0905   5.2748   16.869   8.3467   12.714   6.4237 4.154716 10.53242     ? 
1 1 1   15    9   45 o   34.457   8.8068   8.0454   5.1603  ?    10.135   8.0939   6.6140   6.6981   37.111   13.078   31.803   11.799 5.308189 17.61364     ? 
1 1 1   15    9   46 o   29.650   8.1520   2.9991   5.1055  ?    10.757   7.6731  -3.1640   6.8391   37.155   12.755   22.146   10.155 15.00822 16.30392     ? 
1 1 1   15    9   47 o   60.706   8.2604   28.187   6.5170  ?    37.701   10.289   21.813   8.4219   69.905   10.973   51.507   12.350 18.39774 16.52079     ? 
1 1 1   15    9   48 o   30.550   8.6359   5.6283   5.5147  ?    1.7189   8.7026   8.2515   7.1286   27.996   12.233   33.104   12.193 -5.107967 17.27190     ? 
1 1 1   15    9   49 o   29.521   8.0614   2.4747   5.5847  ?    13.777   7.8612  -9.0418   7.9352   39.076   12.907   19.965   9.6623 19.11180 16.12279     ? 
1 1 1   15   10    0 o  397.298   9.2528  1078.33   45.999   90.000  1024.19   79.736  1105.33   56.314  389.300   15.324  405.296   10.374 -0.000000 0.000000  0.67 
1 1 1   15   10    1 o  542.073   6.3930  1975.44   46.041  294.700  1979.33   61.086  1970.33   70.055  542.770   8.3908  541.375   9.6475 1.394348 12.78592  0.98 
1 1 1   15   10    2 o  264.191   5.1969  472.878   18.202   66.800  501.878   24.438  436.743   27.279  273.402   6.6642  254.981   7.9762 18.42116 10.39378  0.88 
1 1 1   15   10    3 o  556.792   6.4710  2085.12   47.878  192.600  2094.41   63.604  2072.98   72.728  558.308   8.4935  555.276   9.7650 3.032410 12.94198  0.98 
1 1 1   15   10    4 o  479.650   6.0367  1545.79   38.490  141.800  1545.03   51.125  1546.79   58.480  479.575   7.9478  479.725   9.0885 -0.1499634 12.07346  0.95 
1 1 1   15   10    5 o  194.733   5.0373  255.112   13.064  232.200  258.532   17.527  250.837   19.594  196.221   6.6595  193.245   7.5595 2.976196 10.07451  0.87 
1 1 1   15   10    6 o  220.537   5.0632  327.339   14.865  158.800  332.467   19.932  320.911   22.315  222.509   6.6784  218.566   7.6119 3.943283 10.12632  0.92 
1 1 1   15   10    7 o  252.237   5.1299  428.288   17.217   84.500  434.909   23.042  419.918   25.907  254.476   6.7506  249.998   7.7261 4.478348 10.25977  0.92 
1 1 1   15   10    8 o  251.545   5.0990  423.678   17.090  259.000  413.523   22.770  436.779   25.862  248.126   6.8417  254.964   7.5623 -6.838455 10.19795  0.90 
1 1 1   15   10    9 o  231.285   5.0866  359.612   15.666   36.500  361.386   20.963  357.369   23.576  231.956   6.7378  230.614   7.6219 1.342194 10.17310  0.85 
1 1 1   15   10   10 o   65.770   6.2619   29.026   5.2345  278.500   39.864   7.9195   20.618   6.9753   77.021   7.6659   54.519   9.9035 22.50219 12.52380  0.81 
1 1 1   15   10   11 o  120.353   5.1121   97.295   7.9379   83.600   97.384   13.171   97.244   9.9474  120.368   8.1580  120.339   6.1628 0.2856445E-01 10.22413  0.68 
1 1 1   15   10   12 o  156.965   4.7864  165.484   10.075  256.300  169.720   14.322  161.335   14.176  158.955   6.7175  154.975   6.8200 3.980286 9.572716  0.66 
1 1 1   15   10   13 f  355.421   5.1211  848.844   24.411   74.300  867.115   34.690  830.922   34.356  359.214   7.2000  351.629   7.2845 7.584991 10.24224  0.96 
1 1 1   15   10   14 o  189.267   5.1076  241.136   12.853   22.400  243.598   17.132  237.967   19.440  190.403   6.7084  188.131   7.7037 2.271378 10.21523  0.93 
1 1 1   15   10   15 o  203.567   5.1202  276.366   13.852  187.900  294.161   21.330  263.388   18.216  209.165   7.6029  197.969   6.8601 11.19586 10.24039  0.86 
1 1 1   15   10   16 o  468.922   6.4681  1480.40   40.679   89.400  1458.83   57.476  1502.04   57.582  465.488   9.2056  472.356   9.0886 -6.867798 12.93622  0.96 
1 1 1   15   10   17 o  567.658   7.0689  2171.96   53.820  ?   2196.39   76.487  2147.99   75.745  570.822   9.9899  564.493   10.004 6.329224 14.13776     ? 
1 1 1   15   10   18 o  117.716   7.2624   86.520   9.7191  ?    80.960   10.960  106.990   21.029  109.695   7.4489  125.737   12.469 -16.04185 14.52473     ? 
1 1 1   15   10   19 o   63.275   8.8382   27.630   7.3323  ?    20.469   10.086   35.658   10.679   53.908   13.869   72.642   10.960 -18.73394 17.67646     ? 
1 1 1   15   10   20 o   87.701   5.8967   51.498   6.8836  ?    54.375   10.511   49.337   9.1085   89.813   8.7255   85.589   7.9342 4.224220 11.79341     ? 
1 1 1   15   10   21 o  285.113   6.0179  551.196   21.699  ?   538.418   37.331  557.716   26.667  282.348   9.8573  287.878   6.9061 -5.529785 12.03584     ? 
1 1 1   15   10   22 o   39.716   8.4455   10.779   4.9004  ?    9.0420   6.9959   12.452   6.8663   37.207   12.170   42.225   11.713 -5.017410 16.89105     ? 
1 1 1   15   10   23 f  139.402   4.9307  130.975   9.2143  ?   128.980   13.187  132.879   12.880  138.352   7.1063  140.452   6.8371 -2.100174 9.861310     ? 
1 1 1   15   10   24 o  221.696   4.8026  331.299   14.271  ?   316.902   20.185  345.686   20.178  216.856   6.9397  226.536   6.6407 -9.680359 9.605146     ? 
1 1 1   15   10   25 o  117.562   5.4922   92.867   8.5815  ?    96.564   13.156   90.130   11.322  119.543   8.2050  115.582   7.3029 3.960747 10.98431     ? 
1 1 1   15   10   26 o   68.597   6.6169   31.304   6.0088  ?    35.557   9.4717   28.440   7.7732   72.391   9.7548   64.803   8.9430 7.588364 13.23377     ? 
1 1 1   15   10   27 o   94.686   5.3313   60.570   6.7694  ?    60.934   9.6840   60.223   9.4664   94.958   7.6033   94.414   7.4753 0.5437469 10.66251     ? 
1 1 1   15   10   28 o   79.661   6.6362   43.443   7.0026  ?    35.607   9.8859   51.334   9.9207   72.303   10.194   87.018   8.4998 -14.71524 13.27249     ? 
1 1 1   15   10   29 o   69.863   6.0713   33.190   5.6775  ?    31.041   8.0785   35.287   7.9808   67.592   8.9108   72.134   8.2487 -4.541977 12.14262     ? 
1 1 1   15   10   30 o   77.121   6.4173   39.308   6.5234  ?    51.257   10.194   31.021   8.4891   86.793   8.7565   67.449   9.3834 19.34428 12.83452     ? 
1 1 1   15   10   31 o   31.847   7.8598   5.3340   4.6057  ?   -0.8546   6.8588   10.416   6.2155   25.172   10.932   38.521   11.296 -13.34953 15.71965     ? 
1 1 1   15   10   32 o  155.896   5.3712  164.037   11.136  ?   156.654   14.685  174.029   17.083  151.903   7.2074  159.890   7.9658 -7.986923 10.74243     ? 
1 1 1   15   10   33 o   77.529   5.9956   41.015   6.2219  ?    44.791   8.9555   37.491   8.6506   81.014   8.2415   74.044   8.7103 6.969795 11.99129     ? 
1 1 1   15   10   34 o   54.144   7.9611   21.038   5.5964  ?    18.174   7.7989   24.079   8.0353   50.132   11.795   58.155   10.695 -8.022861 15.92218     ? 
1 1 1   15   10   35 o   54.435   8.2937   21.252   5.8326  ?    22.992   8.9247   19.956   7.7060   56.276   12.177   52.594   11.263 3.682583 16.58740     ? 
1 1 1   15   10   36 o  135.191   5.6335  125.703   10.115  ?   131.232   13.584  118.822   15.154  138.755   7.2988  131.627   8.5834 7.128799 11.26707     ? 
1 1 1   15   10   37 o  125.485   6.0339  108.868   10.123  ?   101.959   14.570  115.315   14.075  121.457   8.9436  129.512   8.1023 -8.055176 12.06788     ? 
1 1 1   15   10   38 o  107.295   6.4193   83.237   8.8227  ?    64.704   13.599   96.706   11.594   95.888   10.574  118.702   7.2818 -22.81419 12.83856     ? 
1 1 1   15   10   39 o   49.904   8.9018   19.828   6.3738  ?    9.6894   10.649   25.487   7.9564   39.539   14.836   60.270   9.8422 -20.73061 17.80360     ? 
1 1 1   15   10   40 o   77.768   7.4165   45.756   7.0673  ?    32.667   10.753   55.708   9.3768   65.964   12.614   89.571   7.8048 -23.60712 14.83291     ? 
1 1 1   15   10   41 o   57.501   8.5353   24.928   6.4482  ?    28.366   8.6925   20.720   9.6155   63.121   10.267   51.881   13.638 11.23992 17.07067     ? 
1 1 1   15   10   42 o   27.477   7.4706  -2.0655   4.7783  ?    10.571   7.3063 -11.5093   6.3163   38.044   12.437   16.910   8.2801 21.13394 14.94119     ? 
1 1 1   15   10   43 o   75.060   7.3601   38.431   7.0383  ?    48.744   12.516   33.662   8.5116   81.400   11.464   68.720   9.2344 12.68064 14.72025     ? 
1 1 1   15   10   44 o   88.034   8.4964   58.642   8.6953  ?    97.772   13.076   27.618   11.643  117.686   8.2834   58.382   14.837 59.30434 16.99277     ? 
1 1 1   15   10   45 o   86.363   8.4106   60.870   8.4052  ?    47.286   14.455   67.809   10.331   75.242   14.850   97.484   7.9013 -22.24152 16.82127     ? 
1 1 1   15   10   46 o   50.726   9.7437   22.084   6.6910  ?    19.475   11.574   23.393   8.2001   47.028   15.667   54.423   11.589 -7.394299 19.48738     ? 
1 1 1   15   10   47 o   50.387   8.8332   21.636   6.1404  ?    14.985   8.8802   27.730   8.4998   41.696   13.715   59.077   11.135 -17.38029 17.66633     ? 
1 1 1   15   10   48 o   32.487   8.7116   7.2291   5.4399  ?    12.115   7.9601   2.9478   7.4515   37.690   12.988   27.284   11.614 10.40560 17.42320     ? 
1 1 1   15   11    0 o  764.909   12.516  3925.06  120.541  270.000  4019.87  211.116  3879.21  146.827  770.910   20.450  758.908   14.436 -0.000000 0.000000  1.00 
1 1 1   15   11    1 o  171.426   5.4661  195.181   11.493  276.500  191.933   13.660  203.051   21.264  169.076   6.0236  173.777   9.1229 -4.700928 10.93213  0.76 
1 1 1   15   11    2 o  291.500   5.2265  571.409   20.263  273.000  575.247   27.009  566.469   30.645  292.654   6.8807  290.346   7.8690 2.308258 10.45302  0.78 
1 1 1   15   11    3 o   63.480   6.0215   26.702   5.0832   26.400   32.113   7.6831   22.490   6.7789   69.121   8.2871   57.838   8.7382 11.28341 12.04293  0.80 
1 1 1   15   11    4 o  215.794   5.1302  315.414   14.684   67.700  333.751   19.720  292.595   21.998  222.923   6.5951  208.664   7.8599 14.25897 10.26030  0.92 
1 1 1   15   11    5 o  276.808   5.8673  511.879   20.676  307.300  505.117   25.421  525.092   35.538  274.221   6.9115  279.394   9.4831 -5.172638 11.73452  0.77 
1 1 1   15   11    6 o  365.132   5.4981  890.970   26.709   42.500  859.027   35.316  933.656   40.825  357.567   7.3636  372.697   8.1668 -15.12976 10.99630  0.94 
1 1 1   15   11    7 o   75.896   5.6166   38.720   5.6712  126.700   38.664   8.5808   38.763   7.5570   75.838   8.4357   75.955   7.4177 -0.1179352 11.23312  0.46 
1 1 1   15   11    8 o  115.063   4.9805   90.063   7.5897  172.100   77.917   11.112  100.684   10.391  107.681   7.6936  122.445   6.3270 -14.76403 9.961058  0.87 
1 1 1   15   11    9 o  410.377   5.2909  1131.85   29.117  320.000  1109.58   41.312  1153.82   41.044  406.356   7.5796  414.399   7.3842 -8.042908 10.58187  0.93 
1 1 1   15   11   10 o  491.560   6.1339  1628.51   40.080  235.300  1653.32   53.461  1596.67   60.566  495.938   8.0368  487.182   9.2686 8.756622 12.26774  0.98 
1 1 1   15   11   11 f  469.349   6.0244  1481.03   37.501  189.200  1485.35   57.532  1477.84   49.450  469.843   9.1292  468.854   7.8633 0.9897766 12.04884  0.95 
1 1 1   15   11   12 o  192.277   5.5167  248.583   14.227   95.900  248.594   20.166  248.572   20.076  192.280   7.8191  192.274   7.7844 0.6362915E-02 11.03335  0.93 
1 1 1   15   11   13 o  205.477   4.7386  283.791   13.049  227.600  298.586   18.525  269.221   18.384  210.802   6.5519  200.151   6.8478 10.65155 9.477286  0.65 
1 1 1   15   11   14 o  181.523   5.1216  222.445   12.333  161.700  228.311   16.398  214.807   18.712  184.325   6.6326  178.722   7.8059 5.602600 10.24318  0.87 
1 1 1   15   11   15 o  265.916   5.6147  475.650   20.014  ?   497.901   28.487  453.959   28.126  272.070   7.8061  259.761   8.0725 12.30951 11.22944     ? 
1 1 1   15   11   16 o  343.747   6.5103  799.230   29.423  ?   812.381   38.192  780.028   46.151  347.404   8.1962  340.090   10.117 7.314209 13.02055     ? 
1 1 1   15   11   17 o  297.191   6.3922  593.522   24.846  ?   603.119   39.976  587.481   31.716  298.985   9.9683  295.398   8.0047 3.587006 12.78445     ? 
1 1 1   15   11   18 o  195.738   5.1637  257.757   13.403  ?   258.333   20.569  257.332   17.670  195.877   7.8289  195.598   6.7351 0.2797089 10.32733     ? 
1 1 1   15   11   19 o   84.219   8.5543   53.846   8.4572  ?    33.004   13.437   67.520   10.883   68.324   15.067  100.114   8.1049 -31.78982 17.10870     ? 
1 1 1   15   11   20 o   90.610   6.4480   56.344   7.4445  ?    52.257   12.431   58.630   9.2958   87.911   10.542   93.309   7.4274 -5.398628 12.89592     ? 
1 1 1   15   11   21 o  138.498   5.5271  129.427   10.258  ?   124.903   14.637  133.794   14.381  136.099   8.0180  140.898   7.6097 -4.798889 11.05417     ? 
1 1 1   15   11   22 o  232.849   4.8220  365.259   15.058  ?   358.095   21.302  372.413   21.287  230.556   6.8885  235.142   6.7493 -4.585205 9.643933     ? 
1 1 1   15   11   23 o  290.511   5.2977  568.404   20.481  ?   562.985   27.247  575.442   31.053  289.019   7.0285  292.003   7.9285 -2.983673 10.59534     ? 
1 1 1   15   11   24 o  192.578   4.8038  250.020   12.408  ?   246.640   17.535  253.409   17.559  191.268   6.8350  193.887   6.7520 -2.619080 9.607608     ? 
1 1 1   15   11   25 o   75.791   5.8568   38.932   5.9173  ?    44.415   8.4483   33.651   8.2905   81.080   7.7683   70.503   8.7670 10.57711 11.71352     ? 
1 1 1   15   11   26 o  126.327   5.3547  106.258   8.9822  ?   118.863   13.956   97.345   11.736  132.594   7.8474  120.060   7.2876 12.53445 10.70940     ? 
1 1 1   15   11   27 o  128.813   6.0731  115.102   9.8394  ?   104.656   16.758  120.597   12.155  123.986   10.077  133.641   6.7810 -9.654503 12.14621     ? 
1 1 1   15   11   28 o  122.163   6.0502  100.933   9.5319  ?   100.019   11.919  102.555   15.876  121.593   7.3083  122.733   9.6441 -1.139740 12.10039     ? 
1 1 1   15   11   29 f   49.626   8.0526   18.122   5.5232  ?    24.830   7.4147   9.7594   8.2783   60.379   9.1555   38.873   13.250 21.50633 16.10517     ? 
1 1 1   15   11   30 o  112.889   6.0225   86.865   9.0881  ?    85.431   13.350   88.104   12.407  111.943   8.8914  113.834   8.1256 -1.890434 12.04502     ? 
1 1 1   15   11   31 o   77.382   6.5164   39.869   6.6358  ?    46.495   10.719   35.751   8.4494   82.378   9.7014   72.386   8.7025 9.992203 13.03271     ? 
1 1 1   15   11   32 o  105.405   5.9595   77.054   8.2382  ?    82.804   10.846   69.211   12.666  110.357   7.3271  100.452   9.4009 9.904999 11.91900     ? 
1 1 1   15   11   33 o  103.355   5.9488   72.356   8.1786  ?    68.214   10.777   77.982   12.560   99.983   8.0358  106.726   8.7736 -6.743355 11.89752     ? 
1 1 1   15   11   34 o  110.085   5.7595   82.390   8.3943  ?    86.472   13.085   79.535   10.943  112.231   8.6926  107.940   7.5582 4.290764 11.51898     ? 
1 1 1   15   11   35 o   87.725   6.7735   51.864   7.7930  ?    47.845   9.8784   58.489   12.681   83.500   8.8201   91.949   10.282 -8.448662 13.54691     ? 
1 1 1   15   11   36 f   27.881   8.1435   1.5785   4.9083  ?    4.1148   7.6744  -0.1770   6.3848   31.088   12.339   24.675   10.631 6.413366 16.28697     ? 
1 1 1   15   11   37 o  111.980   6.1432   88.596   8.9766  ?    77.345   13.836   96.775   11.796  105.232   9.8023  118.728   7.4075 -13.49632 12.28642     ? 
1 1 1   15   11   38 o   42.831   8.7574   14.398   6.0920  ?    1.2108   10.721   20.687   7.4035   32.331   13.850   53.332   10.721 -21.00082 17.51486     ? 
1 1 1   15   11   39 o   54.781   8.4463   22.136   5.9831  ?    24.537   9.1920   20.370   7.8812   57.219   12.340   52.343   11.536 4.875767 16.89258     ? 
1 1 1   15   11   40 o   54.881   8.6516   22.219   6.1194  ?    25.807   9.6945   19.843   7.8898   58.326   12.748   51.435   11.700 6.891747 17.30318     ? 
1 1 1   15   11   41 o   30.856   7.5372   3.1516   4.8204  ?   -7.1954   6.9462   12.763   6.6947   20.359   9.6278   41.353   11.599 -20.99409 15.07444     ? 
1 1 1   15   11   42 o   44.670   8.2151   14.404   5.8053  ?    3.1126   8.0904   26.388   8.3350   29.792   12.352   59.548   10.835 -29.75585 16.43028     ? 
1 1 1   15   11   43 o   54.834   18.882   0.0465   39.625  ?    14.050   79.427  -4.5937   45.721   59.281   29.096   50.386   24.074 8.895664 37.76366     ? 
1 1 1   15   11   44 o   27.192   8.5257  -1.1569   6.0588  ?    2.1693   9.6522  -3.3196   7.7831   30.486   13.103   23.898   10.912 6.588581 17.05134     ? 
1 1 1   15   11   45 o   38.675   8.6450   10.457   5.6586  ?    19.711   8.3424   2.5713   7.7009   49.304   12.575   28.045   11.866 21.25896 17.28991     ? 
1 1 1   15   11   46 o   29.053   8.4248   4.2158   5.2629  ?    5.8426   7.6268   2.7371   7.2716   30.788   12.275   27.318   11.543 3.469528 16.84968     ? 
1 1 1   15   11   47 o   43.664   9.1763   16.259   5.7944  ?    14.774   8.3576   17.633   8.0405   41.594   13.276   45.734   12.671 -4.139763 18.35254     ? 
1 1 1   15   11   48 o   56.045   8.6146   27.871   6.5205  ?    18.474   9.4537   36.398   9.0054   44.004   14.128   68.086   9.8610 -24.08176 17.22917     ? 
1 1 1   15   12    0 o  374.997   9.0459  956.515   42.583   90.000  971.416   52.166  926.752   73.723  379.839   10.256  370.154   14.904 -0.000000 0.000000  0.98 
1 1 1   15   12    1 o  383.177   6.1355  991.640   28.541  106.900  997.776   33.869  976.605   53.012  385.440   6.5512  380.915   10.376 4.524689 12.27101  0.96 
1 1 1   15   12    2 o  274.482   5.8501  501.649   20.435  159.200  491.631   25.077  521.455   35.259  270.536   6.9107  278.427   9.4412 -7.891846 11.70018  0.96 
1 1 1   15   12    3 o  254.532   5.7624  428.665   18.685   51.400  414.517   22.888  456.932   32.353  248.416   6.8691  260.648   9.2541 -12.23198 11.52486  0.90 
1 1 1   15   12    4 o  332.513   6.0734  737.731   25.667  206.700  726.076   31.482  760.835   44.325  328.754   7.1395  336.273   9.8272 -7.519165 12.14686  0.78 
1 1 1   15   12    5 o  319.678   5.3287  686.608   22.662  319.000  686.041   30.177  687.341   34.319  319.566   7.0403  319.790   8.0009 -0.2239990 10.65740  0.82 
1 1 1   15   12    6 o  210.774   5.0739  298.019   14.255  117.600  294.475   19.070  302.508   21.461  209.376   6.7904  212.173   7.5413 -2.796860 10.14790  0.81 
1 1 1   15   12    7 o  192.291   5.0436  247.759   12.941  216.600  242.092   17.350  254.866   19.429  189.835   6.8138  194.747   7.4380 -4.912521 10.08723  0.83 
1 1 1   15   12    8 o  260.318   5.1366  453.524   17.821  346.100  439.685   23.739  471.396   26.976  255.811   6.9185  264.824   7.5944 -9.013672 10.27328  0.85 
1 1 1   15   12    9 o  216.191   5.0868  314.392   14.650  230.300  316.423   19.643  311.845   21.994  217.007   6.7484  215.376   7.6133 1.631439 10.17365  0.90 
1 1 1   15   12   10 f   79.015   6.0883   42.688   6.3322  247.400   50.869   8.8197   33.986   9.0967   86.984   7.5595   71.046   9.5460 15.93752 12.17670  0.85 
1 1 1   15   12   11 o  188.303   5.4591  238.000   13.768   39.800  256.855   19.899  220.686   19.069  195.453   7.5906  181.154   7.8478 14.29950 10.91813  0.86 
1 1 1   15   12   12 o  409.937   6.1340  1130.82   33.727  160.200  1137.84   47.930  1123.93   47.467  411.196   8.6903  408.678   8.6593 2.517609 12.26802  0.80 
1 1 1   15   12   13 o  343.923   7.8276  789.867   29.249  ?   784.201   32.794  811.905   64.672  341.529   7.1589  346.317   13.923 -4.788452 15.65521     ? 
1 1 1   15   12   14 o  209.723   7.2611  293.781   16.736  ?   291.668   18.842  301.681   36.426  208.289   6.7442  211.157   12.861 -2.867493 14.52226     ? 
1 1 1   15   12   15 o   81.182   5.7525   44.133   6.2469  ?    40.686   8.4819   48.218   9.2350   77.737   8.1348   84.627   8.1358 -6.890297 11.50503     ? 
1 1 1   15   12   16 o  186.627   5.0785  234.369   12.602  ?   234.175   19.117  234.517   16.759  186.519   7.6415  186.736   6.6913 -0.2162781 10.15706     ? 
1 1 1   15   12   17 o  148.492   8.6538  154.101   12.643  ?   142.345   30.862  156.472   13.859  144.471   15.926  152.513   6.7750 -8.041962 17.30763     ? 
1 1 1   15   12   18 o  140.657   5.8794  134.091   10.524  ?   130.902   17.874  135.784   13.021  139.258   9.5692  142.056   6.8337 -2.797806 11.75875     ? 
1 1 1   15   12   19 o  136.779   5.6261  126.243   10.308  ?   131.373   14.435  120.904   14.727  139.639   7.7068  133.919   8.1985 5.719620 11.25212     ? 
1 1 1   15   12   20 o  168.921   5.1695  191.209   11.593  ?   185.144   15.235  199.551   17.869  165.806   6.8506  172.037   7.7438 -6.230667 10.33910     ? 
1 1 1   15   12   21 o   19.698   6.3432  -3.3712   3.6972  ?   -2.4996   5.2410  -4.2345   5.2164   20.437   9.1789   18.959   8.7573 1.477358 12.68633     ? 
1 1 1   15   12   22 o   86.025   5.5136   49.928   6.3511  ?    53.936   9.0828   46.093   8.8840   89.418   7.5731   82.632   8.0156 6.785355 11.02729     ? 
1 1 1   15   12   23 o  145.843   4.8835  143.425   9.5360  ?   155.055   13.625  132.256   13.351  151.662   6.6977  140.023   7.1089 11.63861 9.767054     ? 
1 1 1   15   12   24 o  270.879   5.2787  494.667   18.965  ?   500.894   29.154  490.099   24.971  272.221   7.9844  269.537   6.9070 2.684296 10.55737     ? 
1 1 1   15   12   25 o  141.158   4.9116  134.449   9.2970  ?   138.773   13.257  130.264   13.042  143.398   6.8923  138.918   6.9993 4.479385 9.823145     ? 
1 1 1   15   12   26 o  266.352   4.8931  479.192   17.481  ?   479.146   24.820  479.237   24.624  266.332   6.9479  266.373   6.8919 -0.4067993E-01 9.786281     ? 
1 1 1   15   12   27 o   81.738   6.3671   46.371   6.7611  ?    40.922   10.614   50.092   8.7708   77.457   10.216   86.020   7.6018 -8.562424 12.73424     ? 
1 1 1   15   12   28 o   76.237   5.9913   39.631   6.1047  ?    36.927   8.7930   42.147   8.4820   73.667   8.8990   78.808   8.0243 -5.140938 11.98256     ? 
1 1 1   15   12   29 o  323.228   6.2243  715.380   25.575  ?   723.024   31.609  700.888   43.522  326.581   7.2159  319.875   10.144 6.705750 12.44851     ? 
1 1 1   15   12   30 o   88.294   5.7080   52.849   6.7011  ?    63.100   9.8062   43.868   9.1785   96.371   7.5863   80.216   8.5306 16.15417 11.41597     ? 
1 1 1   15   12   31 o   79.297   7.0126   42.645   7.4063  ?    49.925   11.214   37.011   9.8639   85.240   9.8080   73.354   10.025 11.88681 14.02520     ? 
1 1 1   15   12   32 o   52.971   8.6073   20.361   5.9950  ?    22.215   8.3393   18.378   8.6244   55.622   11.555   50.319   12.760 5.302799 17.21452     ? 
1 1 1   15   12   33 o   50.488   8.3654   18.232   5.9930  ?    9.2618   8.4118   27.480   8.5405   37.952   13.336   63.024   10.103 -25.07193 16.73080     ? 
1 1 1   15   12   34 o   32.941   8.1109   6.6704   4.5342  ?    9.3432   6.2557   3.7123   6.5813   36.653   11.460   29.228   11.481 7.424318 16.22172     ? 
1 1 1   15   12   35 o   21.625   7.0230  -4.4612   4.6593  ?   -5.9202   6.8805  -3.2255   6.3321   21.253   9.8991   21.997   9.9648 -0.7441368 14.04595     ? 
1 1 1   15   12   36 o   43.076   8.8707   13.882   5.8134  ?    6.7925   9.0400   18.881   7.5912   35.370   13.576   50.783   11.422 -15.41248 17.74145     ? 
1 1 1   15   12   37 o   99.070   7.2890   71.633   8.8613  ?    61.382   15.407   76.701   10.832   92.559   12.410  105.581   7.6490 -13.02264 14.57796     ? 
1 1 1   15   12   38 o   67.561   7.6825   34.349   6.4495  ?    26.085   9.9399   40.358   8.4761   58.893   12.937   76.229   8.2899 -17.33585 15.36504     ? 
1 1 1   15   12   39 o   42.586   8.5708   13.604   5.1206  ?    13.893   7.5274   13.355   6.9862   42.960   12.384   42.213   11.852 0.7470207 17.14170     ? 
1 1 1   15   12   40 o   45.080   8.8787   13.802   5.7939  ?    23.731   9.2824   7.4643   7.4160   56.009   12.654   34.151   12.458 21.85815 17.75730     ? 
1 1 1   15   12   41 o   77.238   6.6923   42.819   6.8500  ?    39.146   10.195   45.841   9.2483   73.781   10.302   80.695   8.5446 -6.913483 13.38467     ? 
1 1 1   15   12   42 o   21.450   6.8095  -5.6443   4.6414  ?  -15.7698   6.9862   2.3565   6.2100   16.536   8.2097   26.364   10.866 -9.827635 13.61893     ? 
1 1 1   15   12   43 o   53.925   8.9392   23.818   6.2539  ?    17.694   11.044   26.709   7.5877   46.794   15.290   61.057   9.2652 -14.26227 17.87850     ? 
1 1 1   15   12   44 o   68.349   8.0192   35.722   7.1267  ?    30.059   9.7540   42.207   10.438   61.529   12.250   75.169   10.353 -13.64011 16.03841     ? 
1 1 1   15   12   45 o   42.221   9.7929   13.710   6.3660  ?    9.4575   8.0514   20.802   10.398   35.458   12.973   48.984   14.673 -13.52618 19.58579     ? 
1 1 1   15   12   46 o   35.922   9.0570   10.266   5.5045  ?    11.362   8.0102   9.2850   7.5769   37.260   13.018   34.585   12.596 2.674805 18.11409     ? 
1 1 1   15   12   47 o   31.038   8.7238   6.7035   5.4335  ?    6.5093   7.7293   6.8932   7.6397   30.860   12.339   31.216   12.336 -0.3563099 17.44769     ? 
1 1 1   15   13    0 o   28.611   11.901   5.8174   7.0891  270.000   8.6642   13.239   4.6729   8.3940   32.349   18.734   24.872   14.683 0.000000 0.000000  0.19 
1 1 1   15   13    1 o  203.447   5.0269  278.175   13.634  150.200  278.575   18.304  277.677   20.433  203.633   6.7014  203.261   7.4948 0.3721924 10.05387  0.79 
1 1 1   15   13    2 o  230.262   5.1265  356.344   15.564   55.500  356.119   24.355  356.500   20.234  230.157   7.8893  230.367   6.5485 -0.2096405 10.25296  0.93 
1 1 1   15   13    3 o  252.549   5.1146  428.763   17.102  131.700  427.880   26.374  429.404   22.466  252.282   7.7940  252.816   6.6250 -0.5339508 10.22925  0.94 
1 1 1   15   13    4 o  292.819   5.2422  577.393   20.419  197.800  584.927   27.282  567.797   30.789  295.039   6.8940  290.599   7.8991 4.440796 10.48443  0.90 
1 1 1   15   13    5 o  133.270   5.8938  121.116   10.041  307.800  125.229   12.558  113.825   16.720  136.513   6.8586  130.027   9.5868 6.486649 11.78757  0.88 
1 1 1   15   13    6 o  124.883   5.1079  104.313   8.5220  211.900   92.100   11.648  118.379   12.501  117.049   7.4195  132.717   7.0223 -15.66846 10.21577  0.80 
1 1 1   15   13    7 o  136.043   4.7544  124.371   8.6524  225.700  124.336   12.707  124.401   11.814  136.015   6.9654  136.071   6.4731 -0.5551147E-01 9.508821  0.88 
1 1 1   15   13    8 o   91.505   5.1631   56.109   6.3034   28.200   57.962   9.4769   54.638   8.4415   92.847   7.6098   90.164   6.9801 2.683144 10.32623  0.80 
1 1 1   15   13    9 o  421.331   6.1561  1193.99   34.781  244.900  1223.89   49.882  1165.70   48.521  426.460   8.7204  416.203   8.6916 10.25662 12.31219  0.96 
1 1 1   15   13   10 o  274.808   5.5575  507.005   20.464  ?   539.437   29.622  477.398   28.303  283.205   7.7981  266.411   7.9206 16.79456 11.11507     ? 
1 1 1   15   13   11 o  447.685   7.0570  1352.41   41.634  ?   1359.17   54.138  1342.64   65.132  449.267   8.9841  446.102   10.885 3.164795 14.11391     ? 
1 1 1   15   13   12 o  396.011   6.7247  1050.60   35.141  ?   1022.59   45.492  1092.04   55.334  389.666   8.7041  402.356   10.253 -12.68924 13.44940     ? 
1 1 1   15   13   13 o   68.494   5.8068   31.802   5.2694  ?    37.776   7.4914   25.953   7.4134   74.927   7.4542   62.061   8.9058 12.86580 11.61369     ? 
1 1 1   15   13   14 o  220.750   5.5250  328.143   16.355  ?   320.724   23.181  335.497   23.078  218.253   7.9185  223.246   7.7071 -4.993271 11.04999     ? 
1 1 1   15   13   15 o  155.678   6.5879  163.574   13.746  ?   169.903   19.375  157.159   19.505  158.732   9.1002  152.623   9.5282 6.109207 13.17575     ? 
1 1 1   15   13   16 o  233.236   5.8294  369.230   17.231  ?   358.256   29.468  374.932   21.241  230.397   9.5356  236.074   6.7081 -5.677536 11.65879     ? 
1 1 1   15   13   17 o  421.014   8.5552  1203.56   38.551  ?   1198.80   86.180  1204.75   43.104  419.106   15.331  422.923   7.5987 -3.816956 17.11035     ? 
1 1 1   15   13   18 o  184.088   5.2251  228.388   12.740  ?   227.870   19.618  228.765   16.753  183.840   7.9559  184.336   6.7756 -0.4955139 10.45011     ? 
1 1 1   15   13   19 o  180.611   5.0864  219.509   12.250  ?   216.952   16.418  222.722   18.400  179.469   6.8203  181.752   7.5477 -2.282394 10.17273     ? 
1 1 1   15   13   20 o   88.367   5.8217   52.025   6.8316  ?    48.114   8.9332   57.534   10.603   84.443   7.8871   92.291   8.5651 -7.847580 11.64332     ? 
1 1 1   15   13   21 o   83.947   6.1477   49.261   6.6787  ?    39.275   10.187   56.789   8.8447   76.124   9.9772   91.769   7.1856 -15.64430 12.29540     ? 
1 1 1   15   13   22 o  171.731   5.1071  198.976   11.691  ?   198.703   15.683  199.317   17.539  171.657   6.8117  171.805   7.6112 -0.1479492 10.21414     ? 
1 1 1   15   13   23 o  197.913   4.8027  264.164   12.748  ?   267.518   18.169  260.911   17.892  199.149   6.8017  196.677   6.7825 2.471420 9.605489     ? 
1 1 1   15   13   24 o   78.007   6.0429   41.220   6.3124  ?    41.299   8.6881   41.131   9.1870   78.109   8.2928   77.905   8.7919 0.2038345 12.08584     ? 
1 1 1   15   13   25 o   74.028   5.8983   37.312   5.8259  ?    33.437   8.3229   41.035   8.1577   70.194   8.8399   77.862   7.8112 -7.667389 11.79654     ? 
1 1 1   15   13   26 o  192.230   4.7998  249.753   12.373  ?   246.607   17.608  252.821   17.390  191.016   6.8727  193.444   6.7022 -2.428436 9.599649     ? 
1 1 1   15   13   27 o  168.728   4.9057  192.640   11.102  ?   193.733   15.802  191.576   15.601  169.195   6.9629  168.262   6.9124 0.9336243 9.811367     ? 
1 1 1   15   13   28 o   34.349   8.5002   4.3870   5.0692  ?    13.939   8.6376  -0.6313   6.2607   44.478   13.385   24.220   10.481 20.25769 17.00032     ? 
1 1 1   15   13   29 o  111.720   5.1950   84.728   7.7672  ?    92.401   11.110   77.394   10.863  116.712   7.0972  106.728   7.5882 9.983742 10.38998     ? 
1 1 1   15   13   30 o   71.883   7.1858   35.598   6.6675  ?    35.694   8.3781   35.432   11.011   72.270   8.6429   71.495   11.482 0.7752228 14.37153     ? 
1 1 1   15   13   31 o   83.838   6.3464   46.879   7.0409  ?    57.020   11.085   40.022   9.1158   91.221   9.0601   76.454   8.8893 14.76693 12.69270     ? 
1 1 1   15   13   32 o  112.672   5.9649   86.723   8.9946  ?    91.077   13.268   83.019   12.235  115.238   8.5837  110.106   8.2849 5.132469 11.92973     ? 
1 1 1   15   13   33 o  122.025   6.6414  103.777   9.9484  ?   105.835   11.960   99.155   17.922  124.673   7.1523  119.378   11.193 5.294899 13.28274     ? 
1 1 1   15   13   34 o   33.180   8.8312   6.0216   5.3437  ?    6.4209   7.7050   5.6515   7.4175   33.799   12.632   32.560   12.345 1.239334 17.66232     ? 
1 1 1   15   13   35 o   54.194   7.6508   21.173   5.4396  ?    18.311   7.8659   23.795   7.5304   49.904   11.916   58.484   9.5997 -8.579758 15.30167     ? 
1 1 1   15   13   36 o   22.672   7.1278  -2.0182   4.4219  ?   -8.4738   7.7996   1.0395   5.3679   21.463   10.165   23.882   9.9943 -2.418608 14.25551     ? 
1 1 1   15   13   37 o   50.163   8.4117   18.741   5.5980  ?    21.412   7.9211   16.077   7.9124   53.942   11.309   46.385   12.455 7.557304 16.82345     ? 
1 1 1   15   13   38 o   62.517   7.1893   28.459   5.7804  ?    22.777   8.2163   34.028   8.1338   55.335   11.448   69.700   8.7004 -14.36469 14.37863     ? 
1 1 1   15   13   39 o   53.091   8.0625   21.037   5.5805  ?    17.880   7.8694   24.230   7.9147   48.702   12.100   57.481   10.658 -8.778183 16.12499     ? 
1 1 1   15   13   40 o   40.818   9.0462   12.389   5.4724  ?    13.348   8.3170   11.657   7.2671   42.062   13.224   39.573   12.348 2.488979 18.09242     ? 
1 1 1   15   13   41 o   35.701   8.9964   7.7814   5.4791  ?    13.526   8.7700   4.1041   7.0171   41.999   13.621   29.403   11.757 12.59661 17.99287     ? 
1 1 1   15   13   42 o   79.226   13.705   60.286   17.683  ?    92.784   23.661   19.176   26.613  107.088   16.473   51.364   21.907 55.72410 27.40988     ? 
1 1 1   15   13   43 o   47.116   10.123   18.193   7.0013  ?    22.470   10.455   14.716   9.4274   51.718   14.491   42.515   14.139 9.202999 20.24570     ? 
1 1 1   15   13   44 o   46.736   10.358   15.025   6.7112  ?    9.8139   7.8130   29.691   13.108   35.954   12.830   57.519   16.265 -21.56581 20.71558     ? 
1 1 1   15   13   45 o   31.796   9.4127   3.1627   6.3377  ?   -0.8084   7.5830   12.364   11.543   24.695   11.070   38.896   15.227 -14.20120 18.82543     ? 
1 1 1   15   13   46 o   39.191   8.9322   12.871   5.6367  ?    7.8728   8.2091   17.329   7.7534   33.034   12.866   45.348   12.394 -12.31410 17.86448     ? 
1 1 1   15   13   47 o   28.066   8.2122   4.5785   5.0952  ?    2.7334   7.3191   6.3134   7.0974   26.392   11.377   29.739   11.846 -3.346922 16.42442     ? 
1 1 1   15   14    0 o  312.567   8.4023  653.961   33.369   90.000  679.677   57.319  640.778   41.040  316.846   13.544  308.288   9.9483 -0.000000 0.000000  1.00 
1 1 1   15   14    1 o  316.186   6.3351  675.299   26.439  213.800  687.135   34.617  658.730   40.958  319.628   8.0747  312.743   9.7638 6.885010 12.67017  0.90 
1 1 1   15   14    2 o  548.185   7.7293  2025.37   55.467  269.000  2029.29   88.708  2022.86   71.074  548.304   12.062  548.066   9.6684 0.2381592 15.45854  0.99 
1 1 1   15   14    3 o   69.279   10.117   34.712   6.9087   27.800   30.290   17.290   35.552   7.5365   65.847   18.701   72.711   7.7275 -6.864250 20.23468  0.79 
1 1 1   15   14    4 o  128.767   5.4313  110.978   9.3460  124.800  117.319   13.958  105.825   12.583  132.077   7.8792  125.458   7.4776 6.619270 10.86260  0.79 
1 1 1   15   14    5 o  144.832   6.0094  142.251   11.548  256.400  150.208   15.511  132.357   17.296  149.452   7.7378  140.212   9.1966 9.240692 12.01873  0.93 
1 1 1   15   14    6 o  307.027   6.8501  634.920   28.205  ?   638.699   40.308  631.294   39.480  307.912   9.7597  306.142   9.6146 1.770050 13.70012     ? 
1 1 1   15   14    7 f  230.517   5.3969  356.980   16.670  ?   366.109   24.232  348.777   22.969  233.302   7.7436  227.732   7.5195 5.570007 10.79379     ? 
1 1 1   15   14    8 o  349.742   5.8087  822.837   27.240  ?   836.602   39.149  809.919   37.925  352.566   8.2786  346.917   8.1503 5.649170 11.61735     ? 
1 1 1   15   14    9 o   92.724   5.2303   57.789   6.4433  ?    58.182   9.8260   57.493   8.5343   92.982   7.8787   92.467   6.8811 0.5148315 10.46057     ? 
1 1 1   15   14   10 o  389.167   5.2094  1018.10   27.181  ?   1056.57   39.075  982.047   37.833  396.285   7.3514  382.049   7.3829 14.23560 10.41878     ? 
1 1 1   15   14   11 f  187.871   4.7189  238.155   11.848  ?   224.854   17.186  250.204   16.357  182.828   7.0080  192.913   6.3214 -10.08519 9.437800     ? 
1 1 1   15   14   12 o  419.806   8.2346  1186.00   34.605  ?   1201.76   84.704  1182.84   37.914  420.260   15.027  419.353   6.7405 0.9076538 16.46924     ? 
1 1 1   15   14   13 o  129.085   7.3428  111.339   10.453  ?   114.725   22.655  110.423   11.783  130.057   12.987  128.114   6.8568 1.942932 14.68567     ? 
1 1 1   15   14   14 o  372.109   8.0888  931.121   32.399  ?   947.323   72.299  927.050   36.241  373.114   14.447  371.105   7.2808 2.008362 16.17767     ? 
1 1 1   15   14   15 o  297.972   4.9289  597.519   19.697  ?   610.094   28.054  585.292   27.662  301.067   6.9472  294.877   6.9939 6.190247 9.857863     ? 
1 1 1   15   14   16 o  154.863   5.2253  161.213   10.748  ?   159.073   14.200  164.084   16.448  153.708   6.8874  156.018   7.8599 -2.309433 10.45057     ? 
1 1 1   15   14   17 o  130.184   5.8757  114.436   10.244  ?   106.600   14.411  122.440   14.566  125.652   8.5508  134.715   8.0610 -9.062340 11.75148     ? 
1 1 1   15   14   18 o  147.380   5.1842  145.487   10.126  ?   152.350   15.725  140.625   13.235  150.280   7.8014  144.480   6.8294 5.799911 10.36839     ? 
1 1 1   15   14   19 o  168.204   4.7768  190.759   10.770  ?   184.544   15.329  196.817   15.134  165.479   6.9063  170.929   6.6012 -5.449966 9.553639     ? 
1 1 1   15   14   20 o  321.116   5.7780  696.867   24.884  ?   704.536   35.074  689.094   35.309  322.917   8.0979  319.315   8.2440 3.601532 11.55598     ? 
1 1 1   15   14   21 o  117.923   4.9732   93.787   7.8613  ?    98.418   11.231   89.338   11.008  120.786   6.9320  115.059   7.1328 5.726730 9.946304     ? 
1 1 1   15   14   22 o   35.390   7.3041   8.1583   4.1513  ?    1.7855   6.0305   13.898   5.7233   26.386   10.772   44.394   9.8675 -18.00838 14.60826     ? 
1 1 1   15   14   23 o  222.312   4.8033  333.609   14.322  ?   337.400   20.351  329.889   20.159  223.564   6.7867  221.059   6.7990 2.505020 9.606544     ? 
1 1 1   15   14   24 o   91.510   5.4858   56.710   6.7273  ?    56.184   9.6969   57.198   9.3408   91.081   7.9374   91.939   7.5746 -0.8582611 10.97167     ? 
1 1 1   15   14   25 o  131.852   4.9412  117.508   8.7366  ?   119.976   12.515  115.162   12.202  133.199   7.0047  130.505   6.9709 2.694031 9.882304     ? 
1 1 1   15   14   26 o   28.925   7.6649   4.3668   4.0036  ?    3.9701   6.0445   4.6769   5.3438   28.942   11.103   28.908   10.570 0.3423691E-01 15.32987     ? 
1 1 1   15   14   27 f  159.190   4.8596  171.609   10.370  ?   179.929   14.789  163.560   14.545  163.010   6.7639  155.370   6.9795 7.639755 9.719204     ? 
1 1 1   15   14   28 o  175.031   5.2989  208.805   12.255  ?   203.968   18.913  212.305   16.089  173.074   8.1471  176.988   6.7776 -3.913589 10.59771     ? 
1 1 1   15   14   29 o   74.435   6.5822   37.352   6.4672  ?    41.468   10.284   34.659   8.3178   77.670   9.8713   71.200   8.7097 6.469833 13.16444     ? 
1 1 1   15   14   30 o  208.276   4.8795  294.825   13.621  ?   284.401   19.384  304.992   19.144  204.575   7.0643  211.978   6.7331 -7.403534 9.759057     ? 
1 1 1   15   14   31 o   84.103   6.9883   49.457   7.7735  ?    41.559   11.235   56.711   10.767   77.335   10.831   90.872   8.8335 -13.53694 13.97650     ? 
1 1 1   15   14   32 o   45.806   8.8206   15.611   5.6527  ?    18.514   7.3388   11.377   8.8634   50.695   11.100   40.918   13.711 9.777122 17.64121     ? 
1 1 1   15   14   33 o   48.426   10.777   16.213   7.6896  ?    13.104   9.8045   21.180   12.395   43.414   14.418   53.438   16.023 -10.02409 21.55463     ? 
1 1 1   15   14   34 o  139.812   5.2039  134.460   9.6978  ?   117.573   13.722  151.312   13.708  130.815   7.8204  148.809   6.8677 -17.99452 10.40784     ? 
1 1 1   15   14   35 o   89.026   7.4723   58.638   8.0972  ?    47.972   14.053   63.940   9.9071   81.654   12.831   96.398   7.6622 -14.74386 14.94466     ? 
1 1 1   15   14   36 o   71.789   6.4654   35.918   6.1780  ?    41.989   8.9405   30.371   8.5469   77.757   8.5723   65.821   9.6810 11.93639 12.93083     ? 
1 1 1   15   14   37 o   96.354   5.6984   64.604   7.3630  ?    62.966   10.383   66.261   10.443   95.089   8.1405   97.618   7.9761 -2.528465 11.39673     ? 
1 1 1   15   14   38 o  111.889   5.8380   86.630   8.7164  ?    75.664   11.797   99.812   12.935  104.050   8.4531  119.729   8.0544 -15.67902 11.67603     ? 
1 1 1   15   14   39 o   19.725   6.5636  -6.2670   4.4696  ?   -7.8163   6.1831  -4.5715   6.4685   18.441   8.8224   21.008   9.7207 -2.567686 13.12729     ? 
1 1 1   15   14   40 o   38.798   8.2430   11.116   5.5549  ?    18.585   7.1496  -0.2601   8.8233   49.658   11.022   27.938   12.260 21.71960 16.48603     ? 
1 1 1   15   14   41 o   19.372   6.4974  -7.0157   4.5458  ?   -5.2003   6.5426  -8.7100   6.3206   20.596   9.6132   18.149   8.7437 2.447399 12.99479     ? 
1 1 1   15   14   42 o   21.590   6.7693  -4.0881   4.3616  ?  -11.8337   6.3004   3.0398   6.0439   16.568   8.1442   26.612   10.815 -10.04458 13.53852     ? 
1 1 1   15   14   43 o   38.769   9.7808   11.832   6.4180  ?    12.211   9.2504   11.480   8.9120   39.227   13.964   38.311   13.699 0.9164085 19.56152     ? 
1 1 1   15   14   44 o   40.663   9.5308   13.763   6.0430  ?    12.110   8.1178   15.819   9.0502   38.394   13.120   42.932   13.827 -4.537411 19.06156     ? 
1 1 1   15   14   45 o   32.513   8.5286   7.5195   5.1505  ?    3.8262   7.4939   10.826   7.0907   28.489   11.856   36.537   12.263 -8.048004 17.05725     ? 
1 1 1   15   14   46 o   43.037   9.1046   16.728   5.6939  ?    15.215   8.2770   18.086   7.8453   40.848   13.231   45.226   12.511 -4.378544 18.20917     ? 
1 1 1   15   15    0 o   62.157   11.585   33.068   8.2321  ?    38.819   10.547   24.105   13.168   73.382   11.577   50.931   20.069 0.000000 0.000000     ? 
1 1 1   15   15    1 o  237.742   5.4039  380.325   17.215  ?   378.317   24.869  382.173   23.854  237.122   7.8190  238.362   7.4612 -1.239868 10.80770     ? 
1 1 1   15   15    2 o  215.391   5.3605  312.061   15.468  ?   312.930   22.448  311.276   21.343  215.660   7.7604  215.122   7.3969 0.5388794 10.72093     ? 
1 1 1   15   15    3 o  273.423   5.2950  506.196   19.034  ?   485.687   29.720  520.459   24.784  268.607   8.2490  278.239   6.6410 -9.632111 10.58999     ? 
1 1 1   15   15    4 o  381.928   5.6064  977.153   28.315  ?   1008.66   44.203  955.231   36.873  387.020   8.5153  376.836   7.2952 10.18402 11.21289     ? 
1 1 1   15   15    5 o  313.497   5.7815  655.234   24.019  ?   701.988   37.460  622.590   31.301  322.828   8.6511  304.165   7.6723 18.66306 11.56308     ? 
1 1 1   15   15    6 o  228.905   5.4461  352.640   16.713  ?   353.123   24.026  352.188   23.263  229.044   7.8207  228.766   7.5814 0.2779236 10.89221     ? 
1 1 1   15   15    7 o  299.271   4.8914  603.747   19.586  ?   560.849   27.893  645.476   27.510  288.724   7.2025  309.818   6.6200 -21.09467 9.782715     ? 
1 1 1   15   15    8 o  306.979   5.2743  633.036   21.426  ?   641.420   33.225  627.067   28.034  308.631   8.0260  305.328   6.8453 3.303528 10.54863     ? 
1 1 1   15   15    9 o  225.898   5.6291  335.200   16.038  ?   368.266   28.521  319.910   19.395  233.702   9.0988  218.094   6.6301 15.60765 11.25815     ? 
1 1 1   15   15   10 o  336.138   6.1277  763.570   25.882  ?   755.847   45.248  767.325   31.554  334.573   10.083  337.703   6.9663 -3.130463 12.25531     ? 
1 1 1   15   15   11 o  171.834   5.6169  194.996   12.116  ?   209.887   21.651  188.207   14.619  176.394   9.1511  167.274   6.5158 9.119690 11.23385     ? 
1 1 1   15   15   12 o  135.814   7.5268  132.314   10.155  ?   113.499   24.024  136.407   11.206  129.189   13.864  142.438   5.8652 -13.24924 15.05358     ? 
1 1 1   15   15   13 o   59.143   6.8398   25.091   4.8096  ?    21.366   8.4714   26.862   5.8426   55.114   11.815   63.172   6.8954 -8.057850 13.67958     ? 
1 1 1   15   15   14 o   55.532   6.9670   21.760   4.9549  ?    17.851   7.4425   24.872   6.6405   50.340   11.300   60.725   8.1528 -10.38485 13.93394     ? 
1 1 1   15   15   15 o   71.434   6.4058   35.397   5.9128  ?    30.581   9.3470   38.611   7.6346   67.191   10.371   75.677   7.5213 -8.486031 12.81154     ? 
1 1 1   15   15   16 f  216.627   4.7290  316.028   13.739  ?   321.972   19.563  310.241   19.301  218.639   6.6708  214.615   6.7048 4.024704 9.458036     ? 
1 1 1   15   15   17 o   71.470   6.2685   33.947   5.9518  ?    30.398   7.7883   38.929   9.2278   67.069   8.6575   75.871   9.0677 -8.801697 12.53696     ? 
1 1 1   15   15   18 o  234.892   5.6005  372.673   17.641  ?   363.300   24.943  382.052   24.952  231.917   8.0186  237.868   7.8208 -5.951370 11.20101     ? 
1 1 1   15   15   19 o  232.486   4.7903  364.451   14.936  ?   371.518   21.240  357.539   21.008  234.720   6.7466  230.251   6.8022 4.468719 9.580508     ? 
1 1 1   15   15   20 o  234.434   5.8120  368.617   17.384  ?   361.841   21.407  381.741   29.792  231.590   6.8913  237.279   9.3609 -5.688782 11.62401     ? 
1 1 1   15   15   21 o  329.115   5.0455  731.442   22.272  ?   730.690   31.598  732.185   31.399  328.938   7.1617  329.291   7.1090 -0.3529968 10.09092     ? 
1 1 1   15   15   22 o  275.938   4.9042  514.271   18.150  ?   523.419   25.809  505.321   25.529  278.372   6.9122  273.504   6.9589 4.867950 9.808371     ? 
1 1 1   15   15   23 o  174.703   4.7937  206.242   11.231  ?   204.019   15.979  208.411   15.788  173.758   6.8563  175.648   6.7015 -1.889755 9.587461     ? 
1 1 1   15   15   24 o  145.865   4.8620  143.875   9.5113  ?   144.839   13.568  142.943   13.337  146.339   6.9124  145.390   6.8392 0.9483032 9.723971     ? 
1 1 1   15   15   25 o  106.613   5.1242   77.012   7.3261  ?    77.884   10.490   76.182   10.236  107.195   7.2958  106.032   7.1974 1.162674 10.24843     ? 
1 1 1   15   15   26 o  101.403   5.2015   69.759   7.0743  ?    70.398   10.063   69.135   9.9473  101.861   7.3653  100.946   7.3467 0.9147644 10.40291     ? 
1 1 1   15   15   27 o   97.446   5.2861   64.526   6.9073  ?    64.923   9.8971   64.149   9.6445   97.726   7.5505   97.167   7.4001 0.5584259 10.57216     ? 
1 1 1   15   15   28 o   28.237   7.6121   3.9452   3.9989  ?    4.1826   5.7873   3.7282   5.5320   28.731   10.902   27.742   10.627 0.9895401 15.22414     ? 
1 1 1   15   15   29 o  133.480   5.5072  121.944   9.6776  ?   118.764   15.098  124.162   12.609  131.778   8.5417  135.182   6.9538 -3.404083 11.01431     ? 
1 1 1   15   15   30 o   75.189   6.4609   39.524   6.3576  ?    35.542   9.8319   42.386   8.3345   71.639   10.232   78.739   7.8916 -7.099121 12.92176     ? 
1 1 1   15   15   31 o   29.941   8.7996   2.0648   5.7939  ?    3.4420   7.4579  -0.0319   9.2020   30.207   12.105   29.675   12.775 0.5314655 17.59916     ? 
1 1 1   15   15   32 o   77.260   6.7592   40.229   6.9110  ?    35.043   8.9322   47.965   10.909   71.259   9.3453   83.260   9.7681 -12.00072 13.51849     ? 
1 1 1   15   15   33 o   21.248   6.7793  -3.5350   4.2350  ?   -0.0802   5.8810  -7.2566   6.1037   23.745   10.217   18.752   8.9135 4.992378 13.55868     ? 
1 1 1   15   15   34 o  104.632   7.2131   77.045   9.9368  ?    75.398   15.489   78.197   12.954  103.211   11.189  106.053   9.1065 -2.842224 14.42616     ? 
1 1 1   15   15   35 o  173.278   5.4828  204.178   12.646  ?   182.071   16.695  233.945   19.372  162.491   7.6600  184.065   7.8465 -21.57440 10.96555     ? 
1 1 1   15   15   36 o   23.190   7.0363  -2.7434   4.2415  ?    4.3449   6.4559  -8.1265   5.6260   29.287   11.409   17.092   8.2385 12.19430 14.07262     ? 
1 1 1   15   15   37 o   72.216   6.5066   36.866   6.2677  ?    32.857   8.9119   40.789   8.8165   68.102   9.7563   76.329   8.6115 -8.227226 13.01322     ? 
1 1 1   15   15   38 o   45.510   8.1853   15.527   5.2168  ?    9.6488   7.3258   21.575   7.4306   36.885   12.465   54.135   10.613 -17.25022 16.37062     ? 
1 1 1   15   15   39 o   85.046   6.3296   50.960   7.1884  ?    47.578   9.6281   55.220   10.805   81.981   8.7559   88.111   9.1428 -6.130386 12.65924     ? 
1 1 1   15   15   40 o   99.633   5.9833   69.970   7.9390  ?    59.472   10.942   81.637   11.536   91.480   8.9178  107.786   7.9795 -16.30655 11.96661     ? 
1 1 1   15   15   41 o   24.405   7.3953  -0.9910   4.6282  ?    4.4499   6.6149  -6.2083   6.4776   29.067   11.481   19.744   9.3248 9.322639 14.79066     ? 
1 1 1   15   15   42 o   44.789   9.1790   16.370   5.7701  ?    16.789   9.0646   16.084   7.4817   44.872   13.756   44.705   12.157 0.1674423 18.35796     ? 
1 1 1   15   15   43 o   63.880   9.4696   34.771   7.4829  ?    30.239   13.131   36.951   9.1063   57.331   16.302   70.429   9.6397 -13.09834 18.93920     ? 
1 1 1   15   15   44 o   47.597   10.800   18.890   7.5765  ?    13.903   9.3178   28.621   13.016   40.324   14.043   54.870   16.412 -14.54532 21.60020     ? 
1 1 1   15   15   45 o   29.132   8.1904   4.4157   5.1122  ?    10.019   7.3956  -0.7114   7.0745   34.682   12.471   23.581   10.621 11.10047 16.38085     ? 
1 1 1   15   16    0 o  162.142   7.7619  173.891   16.096  ?   160.236   19.915  199.613   27.334  153.416   9.7689  170.868   12.065 0.000000 0.000000     ? 
1 1 1   15   16    1 o  607.172   7.7155  2497.08   59.160  ?   2474.34  102.422  2508.47   72.472  604.302   12.636  610.041   8.8570 -5.739197 15.43110     ? 
1 1 1   15   16    2 o  192.845   5.7574  253.361   13.869  ?   242.455   24.306  258.625   16.887  189.576   9.5590  196.113   6.4199 -6.537613 11.51475     ? 
1 1 1   15   16    3 o  355.888   6.5856  863.911   30.652  ?   807.596   48.206  902.136   39.715  345.795   10.393  365.982   8.0905 -20.18698 13.17111     ? 
1 1 1   15   16    4 o   51.078   9.7865   15.108   4.6448  ?    21.816   14.957   14.392   4.8863   56.638   17.722   45.518   8.3096 11.11972 19.57306     ? 
1 1 1   15   16    5 o  338.069   7.9417  766.337   28.369  ?   783.842   64.970  762.213   31.535  339.563   14.265  336.574   6.9853 2.989105 15.88336     ? 
1 1 1   15   16    6 f   91.119   6.2944   58.627   6.8726  ?    49.907   12.517   62.391   8.2231   85.919   10.861   96.319   6.3650 -10.39996 12.58873     ? 
1 1 1   15   16    7 o  195.606   5.8710  250.770   15.085  ?   292.514   24.526  225.366   19.133  208.286   8.7789  182.926   7.7978 25.35941 11.74201     ? 
1 1 1   15   16    8 o  277.228   5.8643  515.928   20.401  ?   523.802   35.988  512.199   24.764  278.542   9.6325  275.914   6.6915 2.628113 11.72862     ? 
1 1 1   15   16    9 o  317.533   4.9376  678.911   21.015  ?   671.598   30.191  685.785   29.271  315.849   7.1263  319.216   6.8364 -3.367126 9.875278     ? 
1 1 1   15   16   10 o  109.791   4.8804   80.273   7.1455  ?    89.715   10.835   73.007   9.5053  115.437   6.9980  104.145   6.8046 11.29155 9.760862     ? 
1 1 1   15   16   11 o   71.616   5.4716   33.959   5.1891  ?    38.395   8.1664   30.955   6.7202   75.453   8.0692   67.779   7.3920 7.673843 10.94315     ? 
1 1 1   15   16   12 o  224.882   5.1034  341.406   15.113  ?   337.463   23.670  344.120   19.637  223.679   7.8896  226.085   6.4755 -2.405823 10.20672     ? 
1 1 1   15   16   13 o  232.601   4.9088  364.248   14.729  ?   365.490   24.455  363.540   18.452  232.766   7.8330  232.436   5.9185 0.3305969 9.817575     ? 
1 1 1   15   16   14 o  128.714   5.1008  111.744   8.7319  ?   111.182   13.217  112.180   11.632  128.383   7.6756  129.046   6.7201 -0.6620483 10.20167     ? 
1 1 1   15   16   15 o  241.958   4.7875  394.533   15.536  ?   388.538   21.996  400.500   21.945  240.113   6.8299  243.802   6.7107 -3.688446 9.575019     ? 
1 1 1   15   16   16 o   79.334   6.1689   42.425   6.5273  ?    43.940   9.8354   41.231   8.7258   80.566   9.1016   78.102   8.3295 2.463768 12.33775     ? 
1 1 1   15   16   17 o   25.591   7.2645   0.3532   3.7504  ?    5.7589   6.6005  -2.2242   4.5576   32.178   11.750   19.003   8.5451 13.17551 14.52895     ? 
1 1 1   15   16   18 o  305.983   5.7477  633.090   23.589  ?   635.295   33.468  630.913   33.253  306.509   8.1408  305.458   8.1162 1.051361 11.49547     ? 
1 1 1   15   16   19 o  345.070   5.5205  803.558   25.298  ?   794.479   33.420  815.742   38.715  342.979   7.2647  347.161   8.3142 -4.182800 11.04096     ? 
1 1 1   15   16   20 o   76.987   6.3776   39.659   6.5301  ?    36.026   8.5809   44.658   10.066   72.881   8.7779   81.094   9.2542 -8.212387 12.75512     ? 
1 1 1   15   16   21 o  209.927   4.7674  297.707   13.422  ?   294.480   19.039  300.896   18.926  208.783   6.7987  211.071   6.6850 -2.287491 9.534741     ? 
1 1 1   15   16   22 o  147.174   4.8612  146.543   9.5880  ?   140.397   13.612  152.596   13.508  144.080   7.0434  150.269   6.7019 -6.188889 9.722387     ? 
1 1 1   15   16   23 o  127.664   4.9863  110.330   8.5378  ?   112.162   12.137  108.536   12.012  128.717   7.0300  126.612   7.0734 2.105156 9.972667     ? 
1 1 1   15   16   24 o   65.155   6.3699   28.951   5.5601  ?    28.910   7.6758   28.995   8.0649   65.134   8.7860   65.176   9.2254 -0.4247284E-01 12.73976     ? 
1 1 1   15   16   25 o   37.095   7.6311   9.6076   4.2791  ?    4.8857   6.3062   13.637   5.8256   30.441   11.418   43.748   10.128 -13.30764 15.26218     ? 
1 1 1   15   16   26 o  138.003   5.2180  129.626   9.6048  ?   131.141   12.965  127.782   14.300  139.001   6.9537  137.004   7.7817 1.997269 10.43592     ? 
1 1 1   15   16   27 o   68.070   6.1699   31.738   5.6231  ?    30.583   8.0991   32.814   7.8130   66.824   9.0362   69.316   8.4035 -2.492203 12.33981     ? 
1 1 1   15   16   28 o   28.631   7.7006   3.5685   4.3387  ?    6.9259   5.8184  -0.6367   6.5117   32.659   11.108   24.603   10.668 8.056206 15.40117     ? 
1 1 1   15   16   29 o   54.214   8.4338   21.013   6.0028  ?    15.519   8.1021   27.699   8.9377   46.193   12.688   62.236   11.115 -16.04365 16.86753     ? 
1 1 1   15   16   30 o  108.685   8.5732   85.397   11.221  ?    89.491   13.440   75.979   20.383  114.214   8.7734  103.156   14.732 11.05805 17.14636     ? 
1 1 1   15   16   31 f   85.437   6.9263   50.459   7.9196  ?    52.241   11.666   48.936   10.786   86.767   10.024   84.106   9.5607 2.661430 13.85256     ? 
1 1 1   15   16   32 o   80.946   7.0682   46.107   7.5759  ?    54.053   10.688   38.083   10.740   88.309   9.0234   73.584   10.882 14.72511 14.13634     ? 
1 1 1   15   16   33 o   49.707   9.8115   18.274   6.6951  ?    20.277   10.562   16.929   8.6563   51.760   14.588   47.654   13.125 4.106064 19.62303     ? 
1 1 1   15   16   34 o   28.410   8.0499   3.3421   4.5883  ?    2.7155   7.3909   3.7351   5.8527   28.954   11.885   27.865   10.861 1.089039 16.09988     ? 
1 1 1   15   16   35 o  106.260   5.7220   78.273   8.1368  ?    71.763   11.138   85.725   11.916  101.497   8.1812  111.022   8.0020 -9.525108 11.44400     ? 
1 1 1   15   16   36 o   41.325   8.6864   13.124   5.3061  ?    8.7404   8.6036   15.815   6.7406   36.573   13.406   46.077   11.049 -9.503826 17.37286     ? 
1 1 1   15   16   37 o   72.573   6.4747   37.082   6.2508  ?    43.390   9.0214   31.257   8.6691   78.733   8.5426   66.412   9.7320 12.32146 12.94946     ? 
1 1 1   15   16   38 o   60.026   8.0819   27.626   6.2488  ?    20.497   9.1859   33.766   8.5254   51.182   13.270   68.870   9.2291 -17.68810 16.16385     ? 
1 1 1   15   16   39 o   26.514   8.0062   0.3831   5.2427  ?   -4.1502   7.8251   4.0755   7.0621   23.625   10.844   29.403   11.781 -5.777985 16.01235     ? 
1 1 1   15   16   40 o   13.060   6.5837 -18.3351   3.3792  ?  -16.4606   5.3661 -19.5670   4.3501   13.060   6.5837  ?   ?       ?      ?     ? 
1 1 1   15   16   41 o   58.573   8.0000   26.744   6.0567  ?    26.998   8.5028   26.483   8.6295   58.970   11.159   58.176   11.467 0.7946739 16.00000     ? 
1 1 1   15   16   42 o   24.565   7.6824  -0.2940   4.9980  ?   -3.2901   8.0643   1.5745   6.3686   23.955   11.001   25.174   10.726 -1.218658 15.36470     ? 
1 1 1   15   16   43 o   39.688   8.4877   13.109   5.8905  ?    1.4847   9.3067   20.878   7.6085   28.513   12.550   50.864   11.431 -22.35094 16.97531     ? 
1 1 1   15   16   44 o   58.163   9.6699   34.918   7.8200  ?    41.744   9.2255   17.495   14.740   74.184   9.2716   42.143   16.973 32.04137 19.33984     ? 
1 1 1   15   17    0 o  352.938   8.3358  855.458   34.332  ?   869.656   39.998  815.725   66.914  359.354   8.3083  346.522   14.454 0.000000 0.000000     ? 
1 1 1   15   17    1 o  136.741   5.0091  127.937   8.7298  ?   118.997   14.586  132.927   10.897  132.872   8.1841  140.610   5.7779 -7.737640 10.01815     ? 
1 1 1   15   17    2 o   97.603   5.5939   64.081   7.3019  ?    65.570   10.797   62.827   9.9123   98.631   8.1615   96.575   7.6522 2.056030 11.18774     ? 
1 1 1   15   17    3 o  120.578   4.8163   99.124   7.6805  ?    87.767   11.429  108.477   10.372  114.155   7.4641  127.001   6.0887 -12.84602 9.632510     ? 
1 1 1   15   17    4 o  154.480   4.6669  160.579   9.6405  ?   160.712   14.202  160.464   13.129  154.520   6.8523  154.441   6.3377 0.7847595E-01 9.333864     ? 
1 1 1   15   17    5 o  106.445   5.4897   75.755   7.4334  ?    78.243   12.815   74.494   9.1255  107.673   8.8733  105.217   6.4662 2.456093 10.97938     ? 
1 1 1   15   17    6 o  209.788   4.6608  296.920   13.080  ?   284.244   18.943  308.472   18.083  205.465   6.8735  214.111   6.2967 -8.645767 9.321622     ? 
1 1 1   15   17    7 o  230.069   5.0529  356.247   15.516  ?   353.263   20.893  359.917   23.170  229.044   6.8008  231.094   7.4750 -2.049393 10.10575     ? 
1 1 1   15   17    8 o  240.507   5.0806  389.287   16.318  ?   384.797   22.009  394.767   24.316  239.018   6.8651  241.996   7.4912 -2.977158 10.16113     ? 
1 1 1   15   17    9 o   84.088   5.3694   46.542   5.8581  ?    52.075   9.8160   43.481   7.3008   87.830   8.3323   80.346   6.7745 7.484482 10.73881     ? 
1 1 1   15   17   10 o  175.743   4.6773  206.873   10.992  ?   230.159   16.193  186.976   14.968  184.874   6.5304  166.613   6.6979 18.26111 9.354562     ? 
1 1 1   15   17   11 o   99.552   5.0121   67.920   6.5521  ?    60.216   10.001   73.712   8.6724   94.464   7.8934  104.640   6.1790 -10.17616 10.02429     ? 
1 1 1   15   17   12 o  180.895   4.6574  220.753   11.272  ?   215.593   16.424  225.347   15.498  178.861   6.8460  182.929   6.3165 -4.067230 9.314850     ? 
1 1 1   15   17   13 o   81.632   5.6353   46.342   5.7072  ?    41.341   9.9253   48.813   6.9758   78.125   9.4716   85.138   6.1086 -7.012512 11.27065     ? 
1 1 1   15   17   14 o  187.923   5.5175  238.678   12.496  ?   238.243   23.555  238.849   14.741  187.508   9.3658  188.339   5.8354 -0.8314209 11.03491     ? 
1 1 1   15   17   15 o   43.668   7.3637   13.474   4.2455  ?    13.371   6.2236   13.565   5.8063   43.494   10.734   43.842   10.084 -0.3474808 14.72741     ? 
1 1 1   15   17   16 o   62.817   6.0912   26.738   5.1265  ?    26.025   7.3611   27.410   7.1437   61.986   8.8536   63.647   8.3679 -1.660435 12.18231     ? 
1 1 1   15   17   17 o  144.619   5.2674  141.486   10.054  ?   140.379   15.646  142.266   13.123  144.038   8.0982  145.200   6.7380 -1.162338 10.53483     ? 
1 1 1   15   17   18 o  166.600   6.1463  194.204   12.529  ?   173.033   22.308  203.959   15.143  159.349   10.437  173.850   6.4940 -14.50113 12.29257     ? 
1 1 1   15   17   19 o   88.178   6.5011   52.843   7.6885  ?    52.016   10.852   53.676   10.894   87.479   9.2490   88.878   9.1385 -1.399155 13.00214     ? 
1 1 1   15   17   20 o   88.292   7.4156   55.322   7.7167  ?    57.905   9.1059   48.741   14.535   92.501   7.3392   84.082   12.888 8.418785 14.83123     ? 
1 1 1   15   17   21 o  262.280   5.9613  472.081   19.810  ?   482.111   24.464  452.978   33.761  266.956   6.8322  257.603   9.7710 9.353149 11.92268     ? 
1 1 1   15   17   22 o   62.828   7.1159   27.983   5.6828  ?    30.506   7.4585   24.492   8.7742   66.974   8.3027   58.681   11.559 8.292725 14.23172     ? 
1 1 1   15   17   23 o  112.462   5.5222   84.173   8.2431  ?    71.758   10.811  101.414   12.740  102.754   7.8442  122.170   7.7747 -19.41570 11.04432     ? 
1 1 1   15   17   24 o   90.153   7.2645   61.890   7.6280  ?    83.075   10.177   34.734   11.523  110.677   6.8557   69.629   12.810 41.04824 14.52895     ? 
1 1 1   15   17   25 o  212.079   4.8487  305.452   13.782  ?   291.825   19.496  319.065   19.486  207.291   7.0119  216.868   6.6988 -9.576996 9.697462     ? 
1 1 1   15   17   26 o   53.163   7.2081   20.068   4.9966  ?    16.913   7.2512   22.920   6.8948   48.469   11.353   57.857   8.8847 -9.388096 14.41626     ? 
1 1 1   15   17   27 o  124.035   5.2612  104.548   8.7318  ?   100.057   11.859  109.866   12.905  121.175   7.2962  126.895   7.5820 -5.720528 10.52241     ? 
1 1 1   15   17   28 o  115.500   5.4046   90.388   8.3343  ?    79.553   11.292  103.354   12.352  107.911   7.8015  123.089   7.4818 -15.17808 10.80922     ? 
1 1 1   15   17   29 o   93.854   6.1865   58.152   7.6272  ?    49.212   9.6703   72.867   12.407   84.732   8.5088  102.977   8.9827 -18.24473 12.37291     ? 
1 1 1   15   17   30 f  153.383   5.7717  161.890   11.852  ?   153.140   16.935  170.290   16.592  149.177   8.4636  157.589   7.8496 -8.411774 11.54335     ? 
1 1 1   15   17   31 o   55.342   9.7041   25.342   6.5624  ?    14.793   14.533   28.044   7.3549   47.021   17.392   63.664   8.6131 -16.64279 19.40813     ? 
1 1 1   15   17   32 o   43.011   8.6540   11.338   6.0367  ?    24.163   9.1719   1.5362   8.0184   57.169   12.324   28.853   12.153 28.31678 17.30793     ? 
1 1 1   15   17   33 o   53.880   10.556   22.964   7.8680  ?    25.402   9.8308   18.619   13.123   58.152   12.938   49.608   16.683 8.544125 21.11200     ? 
1 1 1   15   17   34 o   23.059   7.1986  -0.6616   3.9611  ?   -1.2155   7.5331  -0.4499   4.6569   25.476   11.248   20.642   8.9862 4.833721 14.39711     ? 
1 1 1   15   17   35 o   19.764   6.4949  -4.0092   3.7356  ?   -2.9948   6.8678  -4.4355   4.4518   22.926   10.382   16.601   7.8065 6.325014 12.98989     ? 
1 1 1   15   17   36 o   75.910   6.3849   40.494   6.4944  ?    39.201   8.9438   41.937   9.4459   74.669   8.9301   77.150   9.1281 -2.481262 12.76984     ? 
1 1 1   15   17   37 o   37.325   8.5011   10.286   4.8817  ?    12.006   6.8666   8.5272   6.9415   39.825   11.923   34.825   12.121 5.000484 17.00226     ? 
1 1 1   15   17   38 o   27.028   8.1764  -2.4437   5.9723  ?  -12.7375   8.7626   6.4865   8.1616   20.842   10.103   33.214   12.859 -12.37243 16.35288     ? 
1 1 1   15   17   39 o   18.435   6.1581  -6.0106   3.9970  ?   -3.5362   5.8958  -8.1150   5.4371   20.351   9.3680   16.519   7.9956 3.832146 12.31621     ? 
1 1 1   15   17   40 o   26.250   7.6740   1.2250   4.6006  ?    6.5504   6.9505  -2.9276   6.1376   31.461   11.945   21.039   9.6377 10.42204 15.34806     ? 
1 1 1   15   17   41 o   40.623   8.8448   13.218   5.3234  ?    16.090   7.8747   10.801   7.2240   44.273   12.637   36.972   12.378 7.300854 17.68955     ? 
1 1 1   15   17   42 f   23.302   7.1935  -0.6301   4.4719  ?   -5.1241   6.4785   3.4602   6.1806   19.967   9.3979   26.637   10.893 -6.670729 14.38701     ? 
1 1 1   15   17   43 o   51.420   10.036   25.194   7.2964  ?    19.172   12.642   28.201   8.9347   44.291   16.248   58.549   11.785 -14.25787 20.07247     ? 
1 1 1   15   18    0 o   21.472   11.122   4.5341   4.1356  ?    4.5341   4.1356   0.0000   0.0000   21.472   11.122   21.472   11.122 0.000000 0.000000     ? 
1 1 1   15   18    1 o  121.739   4.9127   99.513   7.6698  ?   100.996   12.942   98.710   9.5222  122.356   7.8857  121.122   5.8612 1.233459 9.825359     ? 
1 1 1   15   18    2 o  238.460   4.6947  383.504   14.992  ?   369.411   21.544  396.738   20.877  234.172   6.8591  242.747   6.4119 -8.575165 9.389327     ? 
1 1 1   15   18    3 o   74.538   5.3125   38.622   5.0941  ?    32.750   8.0892   42.480   6.5579   69.631   8.6611   79.444   6.1543 -9.812828 10.62500     ? 
1 1 1   15   18    4 o  169.150   5.6744  191.638   12.328  ?   188.180   15.300  198.041   20.817  167.134   6.8248  171.165   9.0673 -4.030838 11.34875     ? 
1 1 1   15   18    5 o  162.533   5.6636  176.318   11.848  ?   171.520   14.713  185.170   19.985  159.555   6.8749  165.511   9.0022 -5.956039 11.32711     ? 
1 1 1   15   18    6 o  142.936   6.1843  137.702   11.791  ?   134.788   15.793  141.374   17.724  141.281   8.3343  144.592   9.1391 -3.310364 12.36864     ? 
1 1 1   15   18    7 o   95.403   6.1062   60.942   7.5754  ?    59.287   9.5435   63.761   12.455   93.749   7.5895   97.056   9.5677 -3.307213 12.21238     ? 
1 1 1   15   18    8 o  244.119   7.6871  408.272   20.142  ?   410.806   22.574  398.375   44.608  246.899   6.8165  241.340   13.780 5.558853 15.37413     ? 
1 1 1   15   18    9 o  136.227   6.1059  125.354   11.009  ?   124.734   14.429  126.218   17.031  135.912   7.9149  136.542   9.2994 -0.6294098 12.21171     ? 
1 1 1   15   18   10 o  243.516   4.7284  399.607   15.430  ?   402.951   22.349  396.561   21.329  244.464   6.8158  242.567   6.5556 1.897339 9.456805     ? 
1 1 1   15   18   11 o  187.257   4.6563  236.355   11.671  ?   236.955   17.070  235.828   15.993  187.449   6.7894  187.064   6.3739 0.3849487 9.312514     ? 
1 1 1   15   18   12 o  133.665   4.7195  120.392   8.4182  ?   121.340   12.578  119.622   11.330  134.106   6.9925  133.225   6.3404 0.8816833 9.439045     ? 
1 1 1   15   18   13 o  258.999   4.9604  452.505   16.573  ?   453.303   27.502  452.051   20.768  258.958   7.9179  259.039   5.9773 -0.8108521E-01 9.920766     ? 
1 1 1   15   18   14 o   82.955   6.3540   49.084   6.0991  ?    41.704   11.710   51.831   7.1447   78.212   11.163   87.697   6.0740 -9.484718 12.70807     ? 
1 1 1   15   18   15 o   94.213   5.0249   59.928   6.3478  ?    61.116   9.1167   58.811   8.8438   95.114   7.1461   93.311   7.0661 1.803055 10.04971     ? 
1 1 1   15   18   16 o  114.561   5.4549   89.287   8.2525  ?    91.704   10.850   85.970   12.711  116.508   6.9433  112.614   8.4151 3.894081 10.90975     ? 
1 1 1   15   18   17 o  272.449   5.9144  502.611   20.478  ?   500.921   25.201  505.896   35.132  272.259   6.9011  272.639   9.6071 -0.3797607 11.82883     ? 
1 1 1   15   18   18 o  191.907   5.5671  249.709   14.323  ?   242.005   20.311  257.329   20.202  188.925   8.0153  194.889   7.7282 -5.964081 11.13425     ? 
1 1 1   15   18   19 o  137.682   6.1281  127.635   10.456  ?   132.344   18.952  125.575   12.536  139.130   10.156  136.234   6.8607 2.896103 12.25612     ? 
1 1 1   15   18   20 o  119.152   5.6200   97.994   8.7717  ?   105.152   11.511   88.082   13.546  124.614   6.8870  113.690   8.8829 10.92382 11.23997     ? 
1 1 1   15   18   21 o   38.548   9.1879   10.015   5.2492  ?    11.269   5.9552   5.6450   11.114   39.835   10.851   37.261   14.830 2.573967 18.37585     ? 
1 1 1   15   18   22 o   53.519   7.5461   20.378   5.2261  ?    20.759   7.3343   19.985   7.4487   54.082   10.489   52.957   10.851 1.124924 15.09228     ? 
1 1 1   15   18   23 f  119.168   5.1007   96.456   8.1493  ?   100.576   11.650   92.509   11.404  121.675   7.1383  116.662   7.2879 5.012909 10.20138     ? 
1 1 1   15   18   24 o   54.421   7.2057   21.161   5.0778  ?    16.654   7.3657   25.243   7.0096   48.075   11.564   60.767   8.6001 -12.69227 14.41138     ? 
1 1 1   15   18   25 o  154.932   4.9079  163.456   10.176  ?   151.626   14.432  175.154   14.351  149.266   7.2086  160.600   6.6623 -11.33411 9.815845     ? 
1 1 1   15   18   26 o   68.227   6.4420   32.181   5.8650  ?    34.798   8.1488   29.369   8.4482   71.225   8.5297   65.228   9.6561 5.996521 12.88396     ? 
1 1 1   15   18   27 o  116.764   5.8621   93.293   9.1639  ?    93.499   13.376   93.111   12.580  116.815   8.5368  116.714   8.0360 0.1015320 11.72412     ? 
1 1 1   15   18   28 o   57.432   7.8496   22.779   5.8743  ?    31.512   9.0351   16.384   7.7316   67.453   9.9863   47.411   12.113 20.04247 15.69914     ? 
1 1 1   15   18   29 o   88.274   6.5008   54.806   7.5525  ?    44.099   10.874   64.785   10.497   79.489   10.199   97.060   8.0634 -17.57053 13.00159     ? 
1 1 1   15   18   30 o   84.236   7.1854   51.422   7.4191  ?    45.161   13.030   54.425   9.0250   79.496   12.220   88.975   7.5623 -9.478729 14.37074     ? 
1 1 1   15   18   31 o   18.931   8.6992  -3.4218   5.0540  ?    0.0000   0.0000  -3.4218   5.0540  ?   ?    18.931   8.6992      ?      ?     ? 
1 1 1   15   18   32 o   44.988   8.0109   15.398   4.9640  ?    10.456   7.3767   19.489   6.7107   38.205   12.497   51.772   10.026 -13.56772 16.02187     ? 
1 1 1   15   18   33 o   49.622   9.2128   20.577   6.6269  ?    25.468   7.8666   8.6237   12.298   59.941   9.7844   39.303   15.613 20.63877 18.42553     ? 
1 1 1   15   18   34 o   24.592   7.4646   0.5988   4.2401  ?   -1.3087   7.5060   1.4928   5.1384   25.370   11.213   23.814   9.8560 1.556631 14.92918     ? 
1 1 1   15   18   35 o   29.997   6.9734   1.7980   4.1734  ?    13.496   6.4350  -6.6940   5.4829   42.449   11.156   17.545   8.3698 24.90392 13.94672     ? 
1 1 1   15   18   36 o   73.622   6.3566   38.536   6.2564  ?    34.885   8.7972   42.271   8.8994   69.907   9.3821   77.337   8.5793 -7.429306 12.71327     ? 
1 1 1   15   18   37 o   28.436   8.3647   2.6057   5.2303  ?    3.3102   7.9429   2.0664   6.9497   29.716   12.273   27.156   11.369 2.560093 16.72949     ? 
1 1 1   15   18   38 o   33.803   8.3871   6.6465   5.0674  ?    13.608   7.6748   1.2657   6.7473   41.711   12.631   25.896   11.038 15.81563 16.77429     ? 
1 1 1   15   18   39 o   49.052   8.7147   19.577   5.7615  ?    16.916   8.4382   21.901   7.8859   45.337   13.124   52.768   11.469 -7.431355 17.42945     ? 
1 1 1   15   18   40 o   64.828   7.5073   32.540   6.2020  ?    24.649   8.8003   40.327   8.7419   55.322   12.189   74.333   8.7679 -19.01167 15.01470     ? 
1 1 1   15   18   41 o   40.486   8.3388   13.246   5.3960  ?    5.2496   7.7409   20.804   7.5258   30.131   12.242   50.841   11.326 -20.70921 16.67757     ? 
1 1 1   15   18   42 f   55.261   8.3049   25.291   5.9683  ?    22.467   8.5761   27.944   8.3110   51.424   12.545   59.097   10.886 -7.672863 16.60978     ? 
1 1 1   15   19    0 o   24.415   11.262   5.8610   4.0568  ?    5.8610   4.0568   0.0000   0.0000   24.415   11.262   24.415   11.262 0.000000 0.000000     ? 
1 1 1   15   19    1 o  135.859   4.7401  120.571   8.3328  ?   138.761   14.124  110.858   10.320  143.408   7.3426  128.310   5.9966 15.09808 9.480166     ? 
1 1 1   15   19    2 o  202.676   5.4468  277.363   14.806  ?   274.100   20.986  280.596   20.891  201.479   7.7657  203.874   7.6396 -2.395523 10.89354     ? 
1 1 1   15   19    3 o  114.121   5.9130   88.234   8.7056  ?    88.752   10.930   87.336   14.398  114.706   7.1040  113.536   9.4545 1.170418 11.82600     ? 
1 1 1   15   19    4 o  230.188   5.7022  354.727   16.800  ?   347.159   20.748  369.138   28.630  226.903   6.8173  233.473   9.1425 -6.569901 11.40444     ? 
1 1 1   15   19    5 f  180.731   6.0153  221.598   14.341  ?   224.714   18.737  217.190   22.283  182.415   7.6578  179.046   9.2786 3.369339 12.03055     ? 
1 1 1   15   19    6 o  275.426   6.2244  509.634   22.711  ?   490.020   29.624  537.593   35.370  269.215   8.2040  281.637   9.3630 -12.42181 12.44878     ? 
1 1 1   15   19    7 o  107.667   6.0326   78.917   8.3815  ?    80.257   10.558   76.633   13.782  109.046   7.2187  106.288   9.6674 2.758469 12.06519     ? 
1 1 1   15   19    8 o   84.016   10.346   58.340   8.5538  ?    64.095   9.5974   36.114   18.862   97.435   7.3437   70.596   19.346 26.83894 20.69270     ? 
1 1 1   15   19    9 o  142.971   6.0600  138.474   11.454  ?   139.040   15.001  137.683   17.736  143.435   7.7972  142.507   9.2789 0.9283752 12.11998     ? 
1 1 1   15   19   10 o  110.238   5.8330   79.527   8.4051  ?    71.062   10.552   94.218   13.902  102.543   7.6721  117.933   8.7883 -15.39019 11.66601     ? 
1 1 1   15   19   11 o  123.971   6.0450  106.262   9.5675  ?   111.823   12.019   96.640   15.808  128.699   6.9623  119.244   9.8839 9.455498 12.08990     ? 
1 1 1   15   19   12 o  127.895   4.7544  109.578   8.1147  ?   118.667   12.250  102.471   10.832  132.563   6.8896  123.226   6.5537 9.337708 9.508801     ? 
1 1 1   15   19   13 o  147.469   5.0830  146.391   9.8037  ?   149.727   15.795  144.300   12.504  148.706   7.9190  146.231   6.3748 2.474701 10.16609     ? 
1 1 1   15   19   14 o  250.214   4.9847  424.047   16.051  ?   420.173   26.704  426.237   20.084  249.036   7.9946  251.392   5.9563 -2.356323 9.969469     ? 
1 1 1   15   19   15 o  135.151   4.9518  122.376   8.5651  ?   127.268   14.596  119.807   10.578  137.035   7.9412  133.267   5.9176 3.767578 9.903563     ? 
1 1 1   15   19   16 f   60.123   6.4142   24.940   4.9291  ?    32.411   7.2279   18.444   6.7395   69.141   7.7938   51.104   10.189 18.03709 12.82845     ? 
1 1 1   15   19   17 o   23.636   6.4176   2.4636   2.7677  ?    3.2936   4.6058   1.9944   3.4626   25.731   9.7345   21.542   8.3655 4.189049 12.83521     ? 
1 1 1   15   19   18 o   46.242   6.9507   15.478   4.2281  ?    11.207   6.3720   18.839   5.6516   39.835   11.367   52.650   8.0029 -12.81500 13.90134     ? 
1 1 1   15   19   19 o  170.512   6.0828  198.542   12.803  ?   197.087   23.111  199.187   15.379  169.522   10.164  171.502   6.6854 -1.979843 12.16552     ? 
1 1 1   15   19   20 o  118.078   5.5512   96.686   8.5347  ?    86.216   13.364  103.898   11.091  112.341   8.8691  123.815   6.6784 -11.47411 11.10233     ? 
1 1 1   15   19   21 o  123.452   6.6216  102.582   10.687  ?    96.413   13.502  112.930   17.487  118.819   8.4720  128.086   10.179 -9.266609 13.24324     ? 
1 1 1   15   19   22 o  133.219   5.3711  121.043   9.4387  ?   119.502   14.689  122.127   12.318  132.311   8.2771  134.128   6.8471 -1.816986 10.74212     ? 
1 1 1   15   19   23 o  152.940   4.9193  159.105   10.083  ?   154.404   14.399  163.627   14.124  150.672   7.1251  155.208   6.7847 -4.535660 9.838614     ? 
1 1 1   15   19   24 o   80.579   5.5618   44.380   6.0078  ?    44.533   8.6480   44.237   8.3524   80.689   7.9906   80.469   7.7385 0.2202606 11.12359     ? 
1 1 1   15   19   25 o   77.656   6.0847   41.293   6.3330  ?    40.065   8.7512   42.643   9.1764   76.460   8.5332   78.852   8.6763 -2.392700 12.16940     ? 
1 1 1   15   19   26 o   56.525   7.0785   22.656   5.1740  ?    17.703   7.2802   27.711   7.3548   49.499   11.224   63.551   8.6282 -14.05233 14.15706     ? 
1 1 1   15   19   27 o  106.082   5.5687   76.471   7.8868  ?    68.507   10.595   86.368   11.811   99.936   7.9041  112.227   7.8463 -12.29165 11.13731     ? 
1 1 1   15   19   28 o   36.687   8.5663   9.5703   4.8494  ?    5.7736   8.9283   11.159   5.7755   34.177   13.388   39.197   10.690 -5.020073 17.13265     ? 
1 1 1   15   19   29 o  127.069   6.6107  118.779   10.303  ?    94.466   17.514  131.646   12.741  115.463   11.309  138.674   6.8497 -23.21124 13.22130     ? 
1 1 1   15   19   30 o   43.697   9.0973   13.645   5.3951  ?    15.598   9.6586   12.760   6.5044   45.756   14.228   41.638   11.340 4.118217 18.19459     ? 
1 1 1   15   19   31 o  107.919   6.3342   85.752   8.6228  ?    65.492   13.645   99.222   11.126   95.814   10.617  120.024   6.9110 -24.21034 12.66849     ? 
1 1 1   15   19   32 o   42.616   8.9326   13.823   5.3868  ?    12.063   9.1490   14.758   6.6644   40.786   13.929   44.446   11.187 -3.659794 17.86530     ? 
1 1 1   15   19   33 o   55.675   9.9008   21.393   6.9051  ?    17.122   8.1781   31.998   12.888   47.526   12.618   63.824   15.261 -16.29789 19.80158     ? 
1 1 1   15   19   34 o   42.211   9.0119   13.587   5.5403  ?    14.516   7.4829   12.460   8.2424   43.653   12.270   40.769   13.203 2.883549 18.02385     ? 
1 1 1   15   19   35 o   39.057   8.7783   10.431   5.0883  ?    16.068   8.5212   7.3072   6.3434   45.392   13.203   32.723   11.573 12.66892 17.55656     ? 
1 1 1   15   19   36 o   66.871   21.790   55.145   44.676  ?   110.788   69.733   16.404   58.186   76.651   34.014   57.090   27.244 19.56195 43.57934     ? 
1 1 1   15   19   37 o   34.444   9.0733   7.8296   5.5430  ?    10.193   8.7042   6.2172   7.1893   37.270   13.511   31.618   12.114 5.652712 18.14653     ? 
1 1 1   15   19   38 o   49.103   8.6303   19.324   5.6271  ?    19.798   8.5297   18.959   7.4876   49.266   12.794   48.941   11.586 0.3250389 17.26053     ? 
1 1 1   15   19   39 o   33.765   8.5825   8.3118   4.9822  ?    10.715   7.3811   6.3004   6.7526   36.756   12.511   30.775   11.752 5.981615 17.16501     ? 
1 1 1   15   19   40 o   34.300   8.0441   8.8110   4.9057  ?    1.6709   7.3823   14.457   6.5648   26.395   11.402   42.204   11.350 -15.80962 16.08817     ? 
1 1 1   15   19   41 o   35.169   8.8441   10.075   5.2533  ?    11.524   7.6438   8.7772   7.2320   36.950   12.728   33.388   12.283 3.562664 17.68830     ? 
1 1 1   15   20    0 o  138.562   10.278  131.731   18.861  ?   131.731   18.861   0.0000   0.0000  138.562   10.278  138.562   10.278 0.000000 0.000000     ? 
1 1 1   15   20    1 o  170.348   6.0340  197.123   13.544  ?   192.712   21.104  200.212   17.661  168.566   9.3340  172.130   7.6493 -3.564255 12.06798     ? 
1 1 1   15   20    2 o  114.769   5.7206   89.092   8.8057  ?    88.911   12.518   89.268   12.389  114.648   8.1406  114.890   8.0394 -0.2421112 11.44126     ? 
1 1 1   15   20    3 o   84.671   6.1672   48.569   6.7773  ?    48.596   8.5700   48.524   11.073   84.808   7.5339   84.533   9.7660 0.2751617 12.33430     ? 
1 1 1   15   20    4 o   67.035   7.1338   31.822   5.9750  ?    34.448   7.6441   27.697   9.5795   71.367   7.9856   62.704   11.824 8.663044 14.26764     ? 
1 1 1   15   20    5 o   59.268   7.8228   25.101   5.9554  ?    29.289   7.9915   19.870   8.9309   65.718   9.0661   52.819   12.751 12.89909 15.64563     ? 
1 1 1   15   20    6 o  366.646   6.2780  909.694   29.284  ?   905.716   36.073  917.383   50.151  366.107   7.3460  367.186   10.183 -1.079224 12.55597     ? 
1 1 1   15   20    7 o  244.259   6.1752  403.446   20.001  ?   397.364   26.284  411.812   30.827  242.268   8.0885  246.249   9.3333 -3.981537 12.35047     ? 
1 1 1   15   20    8 o   85.975   6.3374   49.229   7.1472  ?    45.958   9.0748   54.572   11.599   82.366   8.2142   89.584   9.6528 -7.218048 12.67477     ? 
1 1 1   15   20    9 o  202.815   7.3749  270.813   16.319  ?   264.075   18.259  297.558   36.378  197.710   6.8853  207.920   13.044 -10.20973 14.74990     ? 
1 1 1   15   20   10 o  125.740   5.8337  106.312   9.5015  ?   103.907   11.914  110.516   15.749  123.967   7.1652  127.513   9.2079 -3.545708 11.66733     ? 
1 1 1   15   20   11 o  151.450   5.8859  158.133   11.392  ?   164.650   14.280  146.725   18.893  156.092   6.8205  146.807   9.5945 9.285110 11.77179     ? 
1 1 1   15   20   12 o   73.844   6.4997   36.014   6.3371  ?    30.948   8.1389   43.815   10.099   67.464   8.9943   80.223   9.3856 -12.75903 12.99947     ? 
1 1 1   15   20   13 o  176.923   5.7177  210.229   13.017  ?   204.802   16.169  220.228   21.947  173.989   6.9283  179.857   9.0977 -5.867615 11.43546     ? 
1 1 1   15   20   14 o   37.577   6.7179   10.667   3.1063  ?    6.7746   6.6913   11.737   3.5071   33.481   11.881   41.673   6.2743 -8.191956 13.43587     ? 
1 1 1   15   20   15 o  105.314   5.4416   77.487   7.1558  ?    68.946   12.276   81.883   8.8068  100.536   9.1035  110.093   5.9639 -9.557159 10.88313     ? 
1 1 1   15   20   16 o   61.175   6.9973   26.378   5.3580  ?    24.658   8.7678   27.403   6.7689   58.858   11.519   63.493   7.9483 -4.634762 13.99470     ? 
1 1 1   15   20   17 o  201.380   4.7694  275.146   12.861  ?   258.160   18.243  291.930   18.134  195.122   6.9707  207.637   6.5113 -12.51501 9.538709     ? 
1 1 1   15   20   18 o   61.492   7.2357   25.553   5.7427  ?    33.272   9.0158   20.284   7.4494   69.642   9.6518   53.342   10.783 16.30032 14.47147     ? 
1 1 1   15   20   19 o   35.095   7.7385   8.5952   3.9669  ?    7.0688   6.8014   9.3821   4.8836   33.850   11.982   36.339   9.7965 -2.488914 15.47699     ? 
1 1 1   15   20   20 o   22.165   6.1489   1.1273   1.8642  ?    4.8206   5.3928   0.6261   1.9867   29.074   10.620   15.255   6.2002 13.81830 12.29787     ? 
1 1 1   15   20   21 o  118.725   5.3781   94.818   8.5014  ?    85.895   11.224  106.829   13.021  112.296   7.4516  125.154   7.7568 -12.85824 10.75614     ? 
1 1 1   15   20   22 o   28.046   6.3955   3.3109   3.7217  ?    10.254   4.7223  -8.0710   6.0464   37.857   9.3543   18.235   8.7241 19.62153 12.79109     ? 
1 1 1   15   20   23 o  112.190   5.3146   85.965   7.9647  ?    87.203   10.834   84.508   11.749  113.163   7.1380  111.217   7.8758 1.945450 10.62915     ? 
1 1 1   15   20   24 o   53.888   7.1957   20.501   5.0770  ?    17.842   7.1738   23.169   7.1861   49.750   11.039   58.027   9.2329 -8.277168 14.39132     ? 
1 1 1   15   20   25 o   40.945   8.0297   12.129   4.5879  ?    13.597   6.4370   10.613   6.5407   43.288   11.049   38.601   11.654 4.687691 16.05947     ? 
1 1 1   15   20   26 o  119.208   5.8276   97.962   9.3154  ?    95.559   13.185  100.357   13.163  117.705   8.3516  120.712   8.1297 -3.006737 11.65510     ? 
1 1 1   15   20   27 o   54.521   7.5984   22.878   5.3131  ?    13.715   8.0731   29.879   7.0566   43.217   12.925   65.826   7.9924 -22.60856 15.19680     ? 
1 1 1   15   20   28 o  147.157   5.5632  151.043   10.728  ?   140.342   16.711  158.545   13.992  142.186   8.7624  152.129   6.8569 -9.942673 11.12642     ? 
1 1 1   15   20   29 o  113.434   6.0358   89.945   9.1295  ?    86.184   13.477   93.135   12.411  110.970   9.0545  115.897   7.9838 -4.927368 12.07163     ? 
1 1 1   15   20   30 o   62.816   7.8477   31.311   6.0484  ?    18.720   9.3286   40.443   7.9445   49.323   13.642   76.308   7.7620 -26.98437 15.69541     ? 
1 1 1   15   20   31 o   30.952   8.4651   5.1688   4.8009  ?    4.5918   8.4065   5.4480   5.8484   31.935   12.833   29.968   11.043 1.966522 16.93025     ? 
1 1 1   15   20   32 o   55.730   8.5928   22.867   6.0084  ?    25.169   10.229   21.654   7.4241   57.207   13.541   54.253   10.582 2.953392 17.18569     ? 
1 1 1   15   20   33 o   29.327   8.3217   3.7222   5.0762  ?    1.3032   7.3823   5.8918   6.9914   27.153   11.559   31.500   11.975 -4.347391 16.64343     ? 
1 1 1   15   20   34 o   37.863   9.3978   10.355   5.9145  ?    11.025   8.2595   9.6491   8.4733   38.661   13.234   37.065   13.346 1.595200 18.79560     ? 
1 1 1   15   20   35 o   61.244   8.9013   28.054   6.8085  ?    32.428   11.582   25.745   8.4161   64.015   13.889   58.474   11.137 5.540798 17.80259     ? 
1 1 1   15   20   36 o   38.051   8.8848   11.019   5.1999  ?    13.002   8.1586   9.6617   6.7481   40.417   13.139   35.686   11.964 4.730740 17.76958     ? 
1 1 1   15   20   37 o   37.490   8.3034   10.809   5.2779  ?    2.7910   8.0089   16.963   7.0172   28.615   12.104   46.365   11.370 -17.74955 16.60689     ? 
1 1 1   15   20   38 o   26.847   7.6486   2.8004   4.5982  ?   -2.7395   6.9672   7.0754   6.1204   22.452   10.279   31.242   11.329 -8.790224 15.29724     ? 
1 1 1   15   20   39 o   68.326   7.3387   36.501   6.3357  ?    27.228   9.0223   45.522   8.8992   57.828   12.024   78.824   8.4171 -20.99664 14.67746     ? 
1 1 1   15   20   40 o   82.006   6.4837   51.160   7.1154  ?    49.353   10.262   52.833   9.8744   80.215   9.5379   83.797   8.7853 -3.581657 12.96740     ? 
1 1 1   15   21    0 o   43.657   18.224   18.344   10.676  ?    0.0000   0.0000   18.344   10.676   43.657   18.224   43.657   18.224 -0.000000 0.000000     ? 
1 1 1   15   21    1 f  181.159   7.0356  224.755   16.884  ?   182.889   23.661  268.184   24.099  163.633   10.781  198.685   9.0431 -35.05177 14.07125     ? 
1 1 1   15   21    2 o   40.853   7.6489   11.732   4.3226  ?    14.709   6.1906   8.9001   6.0385   45.562   10.364   36.143   11.252 9.418316 15.29773     ? 
1 1 1   15   21    3 o  134.722   5.5584  122.901   10.043  ?   124.616   14.357  121.257   14.053  135.637   7.8915  133.807   7.8298 1.830032 11.11674     ? 
1 1 1   15   21    4 o  218.518   5.6986  320.734   15.968  ?   313.980   19.769  333.415   27.088  215.556   6.8375  221.479   9.1184 -5.922470 11.39717     ? 
1 1 1   15   21    5 o  114.240   5.8488   87.996   8.6907  ?    86.435   10.977   90.617   14.227  113.039   7.2396  115.440   9.1883 -2.400787 11.69768     ? 
1 1 1   15   21    6 o  105.308   5.8992   73.663   8.1363  ?    68.407   10.292   82.421   13.285  100.504   7.6350  110.112   8.9950 -9.608109 11.79846     ? 
1 1 1   15   21    7 o   35.083   8.9006   7.4097   5.2292  ?    4.4121   9.2631   8.8118   6.3352   34.000   13.536   36.166   11.561 -2.165379 17.80120     ? 
1 1 1   15   21    8 o  142.047   6.2366  136.917   11.818  ?   134.470   15.846  139.983   17.740  140.712   8.3960  143.382   9.2242 -2.670151 12.47310     ? 
1 1 1   15   21    9 o  218.887   7.7862  322.194   20.165  ?   315.065   23.419  342.637   39.657  215.417   8.1051  222.356   13.297 -6.939331 15.57243     ? 
1 1 1   15   21   10 o  248.295   6.1827  416.921   20.370  ?   401.694   26.711  438.087   31.493  243.138   8.1904  253.452   9.2639 -10.31419 12.36534     ? 
1 1 1   15   21   11 o  191.849   5.8246  252.588   14.290  ?   258.327   17.833  242.294   23.885  195.339   6.8063  188.360   9.4541 6.978897 11.64924     ? 
1 1 1   15   21   12 o   35.130   8.4670   7.3789   4.8751  ?    4.3916   6.5164   11.176   7.3468   30.125   11.535   40.135   12.398 -10.00953 16.93401     ? 
1 1 1   15   21   13 o  154.417   5.7355  159.715   11.440  ?   153.291   14.237  171.420   19.219  150.369   7.0590  158.466   9.0419 -8.097183 11.47106     ? 
1 1 1   15   21   14 o   89.333   6.2234   54.709   7.4123  ?    48.192   10.526   61.121   10.440   83.931   9.3497   94.734   8.2162 -10.80354 12.44685     ? 
1 1 1   15   21   15 o  154.896   4.9826  163.696   9.8571  ?   160.092   16.610  165.655   12.247  153.280   8.0792  156.512   5.8337 -3.232101 9.965182     ? 
1 1 1   15   21   16 o  108.169   5.2408   79.891   7.1807  ?    78.587   12.324   80.561   8.8354  107.245   8.5675  109.092   6.0382 -1.847313 10.48152     ? 
1 1 1   15   21   17 o  110.390   4.9930   82.921   7.3792  ?    77.899   10.504   87.816   10.369  107.032   7.3165  113.748   6.7962 -6.716393 9.985989     ? 
1 1 1   15   21   18 o   83.355   5.4254   47.636   6.0241  ?    42.298   8.6555   52.651   8.3894   78.704   8.1992   88.005   7.1072 -9.301048 10.85073     ? 
1 1 1   15   21   19 o   84.842   7.1570   50.805   7.2150  ?    47.352   13.604   52.156   8.5105   82.181   12.341   87.504   7.2511 -5.323059 14.31397     ? 
1 1 1   15   21   20 o   56.999   6.8459   22.937   4.9322  ?    33.158   7.2703   14.222   6.7134   69.657   7.7814   44.340   11.266 25.31691 13.69171     ? 
1 1 1   15   21   21 o  143.188   6.2918  141.186   11.944  ?   143.843   15.834  137.678   18.194  145.025   8.1400  141.350   9.5963 3.675446 12.58363     ? 
1 1 1   15   21   22 o   86.100   5.6627   50.490   6.5249  ?    46.395   8.9210   55.200   9.5680   82.347   8.0768   89.853   7.9390 -7.505318 11.32531     ? 
1 1 1   15   21   23 o   58.585   8.4249   26.353   6.0929  ?    29.798   7.4845   19.586   10.491   65.819   8.4779   51.352   14.562 14.46737 16.84972     ? 
1 1 1   15   21   24 o   61.323   7.3688   26.750   5.9045  ?    27.614   8.0961   25.767   8.6298   63.004   9.5803   59.642   11.199 3.362732 14.73763     ? 
1 1 1   15   21   25 o   38.268   7.6679   10.687   4.5612  ?    3.6926   6.9202   16.060   6.0651   29.415   11.703   47.121   9.9104 -17.70616 15.33571     ? 
1 1 1   15   21   26 o   73.522   6.0986   38.707   5.7531  ?    26.824   8.2942   49.725   7.9867   61.868   9.9950   85.176   6.9908 -23.30772 12.19724     ? 
1 1 1   15   21   27 o   41.660   8.3972   12.961   4.8678  ?    11.591   7.9499   13.783   6.1570   40.043   12.966   43.277   10.674 -3.233753 16.79430     ? 
1 1 1   15   21   28 o   97.667   6.0770   67.981   7.7164  ?    60.484   12.081   73.148   10.029   92.459   9.7414  102.874   7.2681 -10.41493 12.15399     ? 
1 1 1   15   21   29 o   25.254   7.4406   1.5974   4.1699  ?   -0.0150   6.5943   2.6718   5.3827   24.860   10.758   25.648   10.282 -0.7876930 14.88121     ? 
1 1 1   15   21   30 o   27.274   7.6683   2.5547   4.0827  ?    5.9429   6.8962   0.7263   5.0659   31.755   11.934   22.792   9.6329 8.962549 15.33667     ? 
1 1 1   15   21   31 o   22.315   7.2576  -4.5635   4.3562  ?    0.1009   8.3976  -6.2807   5.0954   27.743   12.072   16.887   8.0594 10.85625 14.51523     ? 
1 1 1   15   21   32 o   81.939   7.3148   48.150   7.5209  ?    49.739   13.219   47.389   9.1455   81.874   12.037   82.004   8.3147 -0.1301041 14.62960     ? 
1 1 1   15   21   33 o   61.364   8.7882   21.994   7.6738  ?    59.469   13.758   5.0688   9.2456   89.872   11.413   32.856   13.367 57.01606 17.57646     ? 
1 1 1   15   21   34 o   22.019   7.0079  -3.4361   4.6813  ?  -12.2535   7.8184   1.4919   5.8449   19.317   9.4047   24.722   10.392 -5.404581 14.01583     ? 
1 1 1   15   21   35 o   77.541   7.5015   45.507   7.7008  ?    51.404   10.683   39.127   11.111   83.620   9.5248   71.462   11.592 12.15841 15.00290     ? 
1 1 1   15   21   36 o   68.644   7.8630   38.437   6.5560  ?    22.971   9.6864   51.511   8.9058   52.451   13.640   84.838   7.8263 -32.38663 15.72603     ? 
1 1 1   15   21   37 o   24.624   7.4627   1.3134   4.3760  ?    2.5734   6.6340   0.3428   5.8223   26.299   11.064   22.950   10.018 3.348698 14.92543     ? 
1 1 1   15   21   38 o   31.313   8.2526   6.5549   5.0966  ?    0.1465   8.0299   10.878   6.5954   25.985   11.536   36.641   11.804 -10.65567 16.50525     ? 
1 1 1   15   21   39 o   21.966   7.1235  -1.9047   4.6762  ?   -5.9224   8.1952   0.0349   5.6942   21.911   10.390   22.022   9.7484 -0.1107368 14.24701     ? 
1 1 1   15   22    0 o   29.858   16.628   8.4523   9.8829  ?    0.0000   0.0000   8.4523   9.8829   29.858   16.628   29.858   16.628 -0.000000 0.000000     ? 
1 1 1   15   22    1 o  133.326   7.2921  121.774   12.993  ?   135.403   18.588  108.753   18.169  140.745   9.8463  125.906   10.759 14.83897 14.58422     ? 
1 1 1   15   22    2 o  216.951   6.3043  324.861   17.780  ?   339.526   22.830  302.254   28.345  223.715   7.6083  210.186   10.054 13.52968 12.60858     ? 
1 1 1   15   22    3 o  164.469   6.3581  186.668   13.577  ?   194.435   17.383  174.515   21.744  169.275   7.6560  159.664   10.153 9.610504 12.71612     ? 
1 1 1   15   22    4 o  201.300   5.6836  273.282   14.676  ?   268.398   18.192  282.385   24.838  199.112   6.8117  203.487   9.1001 -4.375275 11.36715     ? 
1 1 1   15   22    5 o  285.728   5.9977  559.132   21.804  ?   566.986   26.994  544.391   36.982  289.318   6.9562  282.137   9.7725 7.181427 11.99547     ? 
1 1 1   15   22    6 o   89.032   6.3768   53.523   7.4213  ?    51.720   9.4191   56.476   12.052   87.226   8.0508   90.838   9.8913 -3.612061 12.75357     ? 
1 1 1   15   22    7 o  294.309   6.3418  587.242   24.734  ?   568.335   32.339  613.893   38.395  288.971   8.3434  299.648   9.5530 -10.67783 12.68352     ? 
1 1 1   15   22    8 o  148.411   6.0478  148.566   11.922  ?   139.926   15.630  160.588   18.437  143.416   8.1251  153.406   8.9602 -9.989578 12.09557     ? 
1 1 1   15   22    9 o  119.399   7.5621   91.368   10.028  ?    86.499   11.233  110.488   22.260  112.874   7.4193  125.924   13.179 -13.05011 15.12425     ? 
1 1 1   15   22   10 o   55.223   7.9255   22.480   5.6235  ?    26.458   7.3147   16.732   8.7937   62.256   8.7597   48.191   13.211 14.06511 15.85095     ? 
1 1 1   15   22   11 o   48.296   8.1009   16.639   5.1242  ?    15.889   6.7492   17.660   7.8734   47.092   10.901   49.500   11.986 -2.407585 16.20172     ? 
1 1 1   15   22   12 o   79.404   6.6871   43.294   6.9215  ?    43.464   8.8238   43.022   11.159   79.819   8.2419   78.989   10.533 0.8293152 13.37429     ? 
1 1 1   15   22   13 o  131.743   5.8440  116.548   9.9813  ?   111.322   12.476  125.842   16.638  127.965   7.2685  135.520   9.1531 -7.554955 11.68807     ? 
1 1 1   15   22   14 o  119.041   6.0304   97.050   9.2251  ?    97.581   11.530   96.105   15.379  119.820   7.1742  118.263   9.6950 1.557358 12.06076     ? 
1 1 1   15   22   15 o   86.900   6.4425   51.797   7.4954  ?    47.818   10.511   55.915   10.691   83.443   9.3915   90.356   8.8217 -6.913078 12.88497     ? 
1 1 1   15   22   16 o   86.183   6.4951   51.057   7.5081  ?    51.067   10.632   51.047   10.604   86.189   9.1970   86.177   9.1739 0.1142883E-01 12.99017     ? 
1 1 1   15   22   17 o  102.003   5.1044   70.907   6.9825  ?    71.478   9.9819   70.359   9.7709  102.394   7.2680  101.612   7.1691 0.7822418 10.20878     ? 
1 1 1   15   22   18 o  159.804   4.8006  173.942   10.269  ?   162.129   14.576  185.581   14.469  154.325   7.0417  165.283   6.5267 -10.95760 9.601216     ? 
1 1 1   15   22   19 o  166.361   5.5156  189.583   12.260  ?   180.178   17.846  197.990   16.872  162.286   8.1984  170.437   7.3806 -8.150940 11.03115     ? 
1 1 1   15   22   20 o  108.131   5.8809   80.521   8.4697  ?    76.817   12.565   83.605   11.466  105.680   8.8642  110.581   7.7307 -4.900955 11.76172     ? 
1 1 1   15   22   21 o   42.452   8.5634   13.110   5.1416  ?    11.531   7.3741   14.604   7.1727   40.190   12.422   44.714   11.791 -4.524826 17.12681     ? 
1 1 1   15   22   22 o   71.289   9.3128   33.868   7.3510  ?    43.693   15.906   31.199   8.2894   75.551   16.183   67.027   9.2204 8.524055 18.62568     ? 
1 1 1   15   22   23 o   49.556   8.7677   18.341   5.7423  ?    17.314   9.1328   19.013   7.3846   48.128   13.565   50.984   11.112 -2.855560 17.53536     ? 
1 1 1   15   22   24 o   31.694   8.2690   4.4785   5.0620  ?   -1.1548   7.0287   10.549   7.2961   24.859   10.925   38.530   12.416 -13.67066 16.53805     ? 
1 1 1   15   22   25 o   52.512   7.9436   21.109   5.4080  ?    15.435   8.6272   24.782   6.9411   45.368   13.310   59.657   8.6745 -14.28857 15.88715     ? 
1 1 1   15   22   26 o  169.331   5.3902  200.416   12.019  ?   188.582   18.517  209.032   15.800  164.389   8.3980  174.273   6.7595 -9.883636 10.78039     ? 
1 1 1   15   22   27 o   87.891   6.3490   54.900   7.2694  ?    51.463   11.517   57.177   9.3724   85.043   10.096   90.738   7.7008 -5.695274 12.69794     ? 
1 1 1   15   22   28 o   19.947   6.5847  -3.6659   3.5881  ?   -3.6453   7.5011  -3.6721   4.0859   23.644   10.763   16.249   7.5884 7.395428 13.16949     ? 
1 1 1   15   22   29 o   29.619   7.6042   5.1321   4.2179  ?   -0.0501   6.7536   8.4459   5.4007   25.060   10.865   34.178   10.642 -9.117950 15.20846     ? 
1 1 1   15   22   30 o   41.503   8.0609   13.959   5.2353  ?    3.7080   8.6468   19.892   6.5781   31.016   12.807   51.989   9.7926 -20.97236 16.12186     ? 
1 1 1   15   22   31 o   52.376   9.9612   27.737   7.3149  ?  -16.5056   25.453   31.720   7.6370   37.758   18.019   66.993   8.4991 -29.23473 19.92249     ? 
1 1 1   15   22   32 o   34.443   8.3659   8.3316   4.9497  ?    3.5714   7.6603   11.743   6.4853   29.570   12.114   39.317   11.542 -9.747429 16.73190     ? 
1 1 1   15   22   33 o   20.700   6.8773  -3.7722   2.1221  ?    5.0314   8.6149  -4.3409   2.1896   31.583   12.882   9.8166   4.8206 21.76619 13.75454     ? 
1 1 1   15   22   34 o   41.022   8.8758   13.438   5.2335  ?    13.922   8.5828   13.152   6.6030   41.301   13.479   40.743   11.552 0.5585060 17.75164     ? 
1 1 1   15   22   35 o   34.121   9.0894   8.0240   5.6720  ?    5.5780   7.5208   11.250   8.6375   30.604   12.193   37.637   13.483 -7.033442 18.17883     ? 
1 1 1   15   22   36 o   36.481   8.9323   10.807   5.3091  ?    10.030   8.3074   11.343   6.9026   35.674   13.159   37.288   12.083 -1.614700 17.86463     ? 
1 1 1   15   22   37 o   34.807   8.4803   9.7244   4.8802  ?    7.5422   7.1196   11.658   6.7024   32.034   12.107   37.580   11.878 -5.545845 16.96067     ? 
1 1 1   15   22   38 o   61.101   8.1863   31.517   6.4975  ?    28.004   9.5708   34.521   8.8492   56.069   12.982   66.134   9.9761 -10.06472 16.37253     ? 
1 1 1   15   23    0 o   28.869   17.513   5.7829   12.584  ?    5.7829   12.584   0.0000   0.0000   28.869   17.513   28.869   17.513 0.000000 0.000000     ? 
1 1 1   15   23    1 o   58.236   14.842   20.151   14.367  ?    33.157   24.543   13.371   17.721   67.137   22.814   49.335   18.990 17.80257 29.68345     ? 
1 1 1   15   23    2 o  198.179   6.4672  276.475   16.485  ?   302.519   21.200  236.643   26.218  210.970   7.4919  185.387   10.544 25.58347 12.93439     ? 
1 1 1   15   23    3 o  152.918   5.5426  159.188   11.366  ?   157.230   16.155  161.107   15.995  151.962   7.9258  153.875   7.7500 -1.912643 11.08517     ? 
1 1 1   15   23    4 o   95.284   6.5373   62.974   8.1887  ?    57.448   12.565   67.053   10.796   91.378   10.251   99.191   8.1150 -7.812042 13.07458     ? 
1 1 1   15   23    5 o  102.528   5.9645   71.175   7.9697  ?    69.365   10.082   74.189   13.011  101.004   7.4423  104.053   9.3227 -3.049309 11.92894     ? 
1 1 1   15   23    6 o  102.528   6.0803   71.142   8.1092  ?    69.108   10.222   74.594   13.320  100.784   7.5616  104.271   9.5237 -3.487495 12.16059     ? 
1 1 1   15   23    7 o  108.515   5.9139   77.527   8.4049  ?    67.924   10.582   93.939   13.834   99.840   7.9019  117.191   8.8009 -17.35069 11.82774     ? 
1 1 1   15   23    8 o  111.378   7.1841   86.793   10.546  ?    74.173   15.612   97.384   14.303  103.483   11.248  119.273   8.9403 -15.79045 14.36821     ? 
1 1 1   15   23    9 o   90.526   10.133   66.463   8.9694  ?    71.706   10.083   46.588   19.631  102.688   7.3209   78.364   18.897 24.32405 20.26517     ? 
1 1 1   15   23   10 o  178.161   7.6543  218.381   14.754  ?   217.635   16.559  221.256   32.503  179.020   6.8961  177.303   13.667 1.716095 15.30866     ? 
1 1 1   15   23   11 o  125.257   8.3773  110.824   12.004  ?   112.397   13.846  106.064   24.087  128.324   8.0445  122.189   14.697 6.135101 16.75456     ? 
1 1 1   15   23   12 o  130.227   7.9381  114.080   12.049  ?   110.263   13.855  125.922   24.406  127.003   8.1331  133.452   13.635 -6.448586 15.87628     ? 
1 1 1   15   23   13 o   94.710   8.4142   60.104   8.7473  ?    58.162   9.8064   67.668   19.351   92.233   7.9268   97.187   14.844 -4.954361 16.82833     ? 
1 1 1   15   23   14 o   47.080   8.8451   19.120   6.3604  ?    24.662   7.0679  -4.4791   14.585   59.921   8.7940   34.239   15.350 25.68212 17.69026     ? 
1 1 1   15   23   15 f   35.433   8.7066   7.9784   5.1042  ?    6.2755   7.1956   9.7030   7.2415   33.133   12.242   37.733   12.384 -4.599682 17.41314     ? 
1 1 1   15   23   16 o  180.838   6.2450  225.567   14.910  ?   231.329   19.595  217.643   22.978  183.991   7.9400  177.685   9.6413 6.306519 12.48992     ? 
1 1 1   15   23   17 o  149.852   5.1956  153.992   10.111  ?   149.986   16.375  156.461   12.854  147.933   8.2525  151.770   6.3145 -3.836380 10.39120     ? 
1 1 1   15   23   18 o   44.634   7.0205   14.433   4.1062  ?    12.155   5.8788   16.603   5.7379   40.986   10.611   48.283   9.1958 -7.297272 14.04103     ? 
1 1 1   15   23   19 o   27.485   6.6915   4.5941   2.7082  ?    5.3828   5.3611   4.3239   3.1380   29.647   10.622   25.324   8.1406 4.323009 13.38303     ? 
1 1 1   15   23   20 o   23.767   6.7026   1.8728   3.0983  ?    3.6490   5.2602   0.9292   3.8340   26.962   10.354   20.573   8.5140 6.389759 13.40512     ? 
1 1 1   15   23   21 o   50.582   8.6836   18.476   5.8202  ?    14.907   7.6488   23.384   8.9701   44.905   12.325   56.260   12.235 -11.35550 17.36713     ? 
1 1 1   15   23   22 o   55.025   6.9105   21.458   4.9752  ?    22.026   7.3886   20.988   6.7296   55.164   10.366   54.887   9.1411 0.2776299 13.82103     ? 
1 1 1   15   23   23 o   93.275   6.8051   58.566   7.8959  ?    68.414   14.546   54.453   9.4014   97.889   11.079   88.662   7.9056 9.227386 13.61022     ? 
1 1 1   15   23   24 o   98.691   6.4990   68.319   8.5263  ?    56.885   11.719   81.180   12.429   89.655   9.7450  107.727   8.6014 -18.07231 12.99806     ? 
1 1 1   15   23   25 o   33.466   7.8816   7.6711   4.0599  ?    8.7729   6.5412   6.9808   5.1779   35.251   11.779   31.682   10.475 3.568119 15.76312     ? 
1 1 1   15   23   26 o   34.385   7.9480   7.8846   4.1386  ?    10.749   6.7700   6.1754   5.2296   38.314   11.912   30.456   10.526 7.858335 15.89598     ? 
1 1 1   15   23   27 o   51.526   7.8017   19.908   5.3126  ?    15.779   7.8693   23.365   7.2014   45.557   12.500   57.495   9.3383 -11.93788 15.60335     ? 
1 1 1   15   23   28 o   68.295   6.9327   34.833   5.9373  ?    26.468   8.8166   41.775   8.0315   59.305   11.499   77.285   7.7478 -17.98000 13.86548     ? 
1 1 1   15   23   29 o   15.005   5.0888  -3.2041   2.3427  ?   -8.0042   5.5478  -2.1623   2.5845   16.879   8.1472   13.131   6.0996 3.748700 10.17754     ? 
1 1 1   15   23   30 o   75.646   8.7796   44.007   8.4895  ?    49.740   11.484   37.098   12.607   82.831   10.336   68.460   14.195 14.37074 17.55930     ? 
1 1 1   15   23   31 o   27.784   8.0460   3.3060   4.4891  ?    2.6126   8.2706   3.5956   5.3449   29.189   12.321   26.378   10.351 2.811152 16.09207     ? 
1 1 1   15   23   32 o   60.519   8.8564   31.199   7.3709  ?    47.055   10.172   13.665   10.696   79.996   9.4798   41.042   14.963 38.95385 17.71288     ? 
1 1 1   15   23   33 o   36.999   8.2614   10.695   4.9723  ?    4.9744   7.4645   15.259   6.6667   30.072   12.090   43.926   11.262 -13.85344 16.52275     ? 
1 1 1   15   23   34 o   33.299   8.6678   7.8484   4.8663  ?    10.462   8.4267   6.5406   5.9607   36.290   13.273   30.309   11.151 5.980707 17.33562     ? 
1 1 1   15   23   35 o   50.840   9.4908   21.384   6.4385  ?    18.231   8.1719   26.544   10.455   46.511   12.729   55.168   14.081 -8.657352 18.98169     ? 
1 1 1   15   23   36 o   57.619   8.7967   28.416   6.7545  ?    22.696   9.5983   34.028   9.5070   49.906   13.850   65.332   10.849 -15.42667 17.59341     ? 
1 1 1   15   24    0 o   20.887   13.559  -0.2558   9.0675  ?   -0.2558   9.0675   0.0000   0.0000   20.887   13.559   20.887   13.559 0.000000 0.000000     ? 
1 1 1   15   24    1 o   57.265   9.1140   22.776   8.2414  ?    1.8767   11.571   44.294   11.741   34.545   14.577   79.984   10.944 -45.43883 18.22795     ? 
1 1 1   15   24    2 o  200.254   7.0748  276.304   18.946  ?   304.406   27.097  249.425   26.501  210.429   9.6005  190.080   10.394 20.34911 14.14961     ? 
1 1 1   15   24    3 o  244.471   5.5859  407.548   18.309  ?   423.970   26.135  391.720   25.658  249.350   7.8143  239.592   7.9841 9.757782 11.17176     ? 
1 1 1   15   24    4 o   94.313   6.0198   60.821   7.6018  ?    65.864   10.902   56.049   10.605   98.166   8.2802   90.460   8.7402 7.705933 12.03964     ? 
1 1 1   15   24    5 o  121.486   5.9379  103.248   9.2194  ?   109.425   11.631   92.805   15.123  126.891   6.8336  116.081   9.7128 10.81052 11.87587     ? 
1 1 1   15   24    6 o  114.058   5.8815   88.355   8.7194  ?    86.336   10.993   91.780   14.318  112.582   7.2797  115.533   9.2398 -2.951477 11.76297     ? 
1 1 1   15   24    7 o   71.993   7.2294   37.617   6.4752  ?    42.225   8.3784   30.783   10.204   78.593   7.9479   65.392   12.078 13.20047 14.45879     ? 
1 1 1   15   24    8 o  115.529   6.5427   92.421   10.070  ?    97.999   13.757   85.983   14.779  119.515   8.5818  111.542   9.8784 7.973366 13.08550     ? 
1 1 1   15   24    9 o  161.905   8.1505  191.849   13.884  ?   198.075   15.603  168.178   30.424  170.621   6.8179  153.189   14.807 17.43190 16.30108     ? 
1 1 1   15   24   10 o   31.366   8.0597   5.5463   4.5690  ?    8.3435   6.0545   1.8460   6.9636   34.968   11.315   27.764   11.481 7.204313 16.11936     ? 
1 1 1   15   24   11 o  180.496   5.8472  224.219   13.491  ?   227.336   16.795  218.549   22.651  182.840   6.8484  178.151   9.4794 4.689362 11.69440     ? 
1 1 1   15   24   12 o  217.773   6.1271  323.391   17.642  ?   314.646   22.955  336.009   27.574  214.563   7.9763  220.982   9.3028 -6.419434 12.25414     ? 
1 1 1   15   24   13 o   67.425   7.8872   32.447   6.8819  ?    35.535   9.3860   28.858   10.121   71.726   9.7561   63.123   12.396 8.602783 15.77447     ? 
1 1 1   15   24   14 o  152.671   6.3241  162.136   12.755  ?   171.141   16.954  150.393   19.361  158.012   7.9995  147.331   9.7971 10.68059 12.64810     ? 
1 1 1   15   24   15 o   80.237   8.8363   46.376   8.6986  ?    72.675   13.060   25.403   11.662  102.376   9.5105   58.099   14.895 44.27769 17.67253     ? 
1 1 1   15   24   16 o  140.055   7.1981  137.052   13.519  ?   141.014   19.363  133.284   18.882  142.038   10.164  138.073   10.196 3.965698 14.39627     ? 
1 1 1   15   24   17 o  114.642   7.4463   92.400   11.438  ?    92.384   16.543   92.414   15.833  114.511   10.771  114.773   10.285 -0.2621460 14.89252     ? 
1 1 1   15   24   18 o   27.798   7.3607   4.4869   3.7171  ?   -7.5678   9.3884   6.7277   4.0479   24.760   11.543   30.835   9.1366 -6.075132 14.72133     ? 
1 1 1   15   24   19 o   43.721   7.6741   16.501   5.3368  ?   -2.2885   10.408   23.204   6.2163   29.457   13.103   57.985   7.9927 -28.52741 15.34812     ? 
1 1 1   15   24   20 o  136.930   5.2212  128.295   9.5486  ?   113.496   12.960  145.865   14.122  128.277   7.5326  145.582   7.2320 -17.30443 10.44231     ? 
1 1 1   15   24   21 o   65.278   6.8692   30.083   6.0141  ?    30.553   8.5333   29.619   8.4773   65.800   9.6686   64.756   9.7601 1.044220 13.73836     ? 
1 1 1   15   24   22 o   49.846   7.8469   18.241   5.0488  ?    19.997   7.9053   17.031   6.5613   51.659   11.683   48.032   10.479 3.627342 15.69385     ? 
1 1 1   15   24   23 o  154.717   6.2338  166.477   12.036  ?   171.947   21.443  163.961   14.543  155.319   10.293  154.115   7.0354 1.204147 12.46759     ? 
1 1 1   15   24   24 o  105.054   5.3316   76.408   7.4928  ?    83.973   10.748   69.256   10.451  110.228   7.2695   99.880   7.8012 10.34821 10.66321     ? 
1 1 1   15   24   25 o   72.654   8.9803   37.001   7.4394  ?    34.443   8.5422   45.033   15.137   69.843   9.1186   75.465   15.474 -5.622810 17.96053     ? 
1 1 1   15   24   26 o   32.330   8.0096   6.8959   4.4466  ?    9.7640   6.1753   3.8074   6.4082   36.336   11.390   28.325   11.264 8.010691 16.01929     ? 
1 1 1   15   24   27 o   27.514   7.2839   2.9558   3.9726  ?    8.4170   5.8849  -1.6165   5.3847   34.093   11.163   20.936   9.3604 13.15651 14.56786     ? 
1 1 1   15   24   28 o   47.273   12.963   16.307   12.061  ?    23.587   17.075   9.0564   17.040   52.565   18.944   41.981   17.701 10.58431 25.92679     ? 
1 1 1   15   24   29 o   56.115   8.6336   23.560   6.1954  ?    19.872   7.8579   29.620   10.072   50.643   11.789   61.586   12.617 -10.94310 17.26720     ? 
1 1 1   15   24   30 o   61.489   10.783   32.732   8.7747  ?    31.368   13.793   33.660   11.373   58.931   16.691   64.047   13.656 -5.115551 21.56574     ? 
1 1 1   15   24   31 o   32.407   8.3522   4.8293   5.3285  ?   -2.4601   7.1073   14.185   8.0520   23.088   10.497   41.727   12.994 -18.63917 16.70434     ? 
1 1 1   15   24   32 o   36.923   9.3732   10.610   5.7827  ?    9.4050   7.3685   12.543   9.3307   34.862   12.457   38.984   14.009 -4.121670 18.74646     ? 
1 1 1   15   24   33 o   55.298   8.8805   25.104   6.3226  ?    24.018   8.1050   26.792   10.105   54.686   11.418   55.910   13.604 -1.224335 17.76100     ? 
1 1 1   15   24   34 o   43.598   9.1794   16.595   5.7793  ?    15.132   8.9818   17.629   7.5497   41.393   13.802   45.803   12.106 -4.409641 18.35887     ? 
1 1 1   15   24   35 o   18.842   6.3356  -5.5617   4.3564  ?   -3.9433   6.3855  -6.9710   5.9585   20.093   9.4166   17.590   8.4785 2.502348 12.67114     ? 
1 1 1   15   25    0 o   87.555   13.453   56.126   14.689  ?    0.0000   0.0000   56.126   14.689   87.555   13.453   87.555   13.453 -0.000000 0.000000     ? 
1 1 1   15   25    1 o   85.907   10.421   51.625   11.370  ?    46.696   14.171   60.529   19.046   81.421   12.976   90.393   16.309 -8.971428 20.84169     ? 
1 1 1   15   25    2 o  155.084   7.2531  166.326   15.048  ?   182.384   21.544  151.027   21.028  162.562   9.8805  147.605   10.621 14.95717 14.50622     ? 
1 1 1   15   25    3 o  178.761   8.0912  223.520   16.459  ?   220.744   33.556  224.400   18.887  176.220   14.197  181.302   7.7669 -5.082047 16.18239     ? 
1 1 1   15   25    4 o  175.364   5.5613  210.342   13.059  ?   198.508   18.587  221.878   18.352  170.376   8.1336  180.352   7.5866 -9.976440 11.12256     ? 
1 1 1   15   25    5 o  113.694   5.8218   88.242   8.8525  ?    98.061   12.832   79.324   12.229  119.782   7.9868  107.606   8.4726 12.17635 11.64363     ? 
1 1 1   15   25    6 o   79.683   6.4103   42.750   6.7682  ?    38.082   8.7767   49.598   10.631   74.487   8.7847   84.879   9.3378 -10.39278 12.82051     ? 
1 1 1   15   25    7 o   57.744   7.6070   23.790   5.6769  ?    16.153   7.8550   32.141   8.2138   47.112   12.299   68.376   8.9560 -21.26361 15.21396     ? 
1 1 1   15   25    8 o   91.230   8.0218   57.435   9.5930  ?    61.620   15.493   54.833   12.217   93.551   12.347   88.909   10.244 4.641777 16.04359     ? 
1 1 1   15   25    9 o  138.611   8.9885  140.006   15.480  ?   148.114   19.043  124.207   26.582  146.237   9.7084  130.984   15.130 15.25317 17.97702     ? 
1 1 1   15   25   10 f   50.097   9.3691   17.923   6.5175  ?    25.051   9.8579   12.388   8.6871   58.328   12.939   41.865   13.554 16.46359 18.73823     ? 
1 1 1   15   25   11 o   95.223   6.8431   63.500   8.6544  ?    67.499   11.712   58.692   12.844   98.829   8.8357   91.617   10.452 7.211800 13.68622     ? 
1 1 1   15   25   12 o  135.749   6.4068  128.024   11.512  ?   129.364   15.166  126.203   17.684  136.967   8.2552  134.531   9.7999 2.436768 12.81353     ? 
1 1 1   15   25   13 o   54.565   8.8953   21.543   6.0695  ?    20.541   7.3771   23.643   10.678   53.191   10.710   55.938   14.205 -2.746952 17.79054     ? 
1 1 1   15   25   14 o   93.304   7.2577   58.181   8.2330  ?    54.425   9.6453   68.266   15.803   88.806   8.0974   97.801   12.047 -8.995186 14.51544     ? 
1 1 1   15   25   15 o  152.413   7.7496  164.358   14.115  ?   164.746   16.619  163.352   26.739  154.536   8.0177  150.291   13.264 4.245346 15.49929     ? 
1 1 1   15   25   16 o   69.476   8.6174   35.196   7.8083  ?    36.810   10.677   33.341   11.449   72.065   11.046   66.887   13.230 5.178093 17.23475     ? 
1 1 1   15   25   17 o   32.991   8.2703   6.3145   4.7504  ?    10.708   7.1002   2.7538   6.3918   38.522   12.231   27.460   11.135 11.06189 16.54052     ? 
1 1 1   15   25   18 o   54.689   9.1808   22.339   6.5040  ?    24.490   10.481   20.991   8.2943   56.424   13.932   52.954   11.960 3.470501 18.36152     ? 
1 1 1   15   25   19 o   89.184   7.1865   60.642   7.6043  ?    46.375   13.412   67.401   9.2315   79.525   12.574   98.844   6.9630 -19.31927 14.37303     ? 
1 1 1   15   25   20 o   14.004   4.4917  -0.1755   1.0754  ?   -0.8836   3.6186  -0.1069   1.1263   17.662   7.7972   10.346   4.4615 7.315639 8.983373     ? 
1 1 1   15   25   21 o  122.937   6.9871  101.214   10.228  ?    94.730   11.832  120.384   20.343  116.945   7.5429  128.929   11.764 -11.98468 13.97427     ? 
1 1 1   15   25   22 o   77.468   6.2778   41.719   6.3034  ?    28.838   8.4642   57.758   9.4450   63.739   9.9004   91.196   7.7215 -27.45652 12.55552     ? 
1 1 1   15   25   23 o   43.799   7.7858   14.383   4.5811  ?    12.716   6.3638   16.176   6.5998   41.112   11.225   46.486   10.792 -5.373940 15.57166     ? 
1 1 1   15   25   24 o   33.891   8.0771   8.2920   4.3760  ?    5.9507   7.2354   9.6424   5.4949   31.766   12.157   36.016   10.638 -4.250572 16.15427     ? 
1 1 1   15   25   25 o   23.028   6.9258  -3.3296   4.5464  ?    4.9885   5.9187 -15.3018   7.1007   29.144   11.033   16.912   8.3753 12.23146 13.85165     ? 
1 1 1   15   25   26 o  112.559   7.9255   93.138   11.942  ?    86.554   16.812   99.844   16.968  108.207   11.583  116.910   10.820 -8.703918 15.85108     ? 
1 1 1   15   25   27 o   48.615   7.8771   18.119   5.0382  ?    15.897   7.0257   20.471   7.2288   45.289   11.534   51.941   10.731 -6.652191 15.75424     ? 
1 1 1   15   25   28 o   78.940   6.1400   45.430   6.4233  ?    38.199   9.1310   52.514   9.0374   72.149   9.4356   85.732   7.8592 -13.58364 12.27991     ? 
1 1 1   15   25   29 o   51.694   7.5238   20.859   5.1146  ?    15.555   7.4069   25.692   7.0712   43.964   12.154   59.424   8.8716 -15.46048 15.04756     ? 
1 1 1   15   25   30 o   24.441   6.8633   2.5139   3.6874  ?   -3.7697   6.4086   5.6237   4.5085   20.802   9.6429   28.080   9.7691 -7.278458 13.72663     ? 
1 1 1   15   25   31 o   36.803   8.4870   10.417   5.0444  ?    15.755   7.4554   5.9101   6.8507   43.504   12.254   30.103   11.746 13.40051 16.97409     ? 
1 1 1   15   25   32 o   26.971   7.7381   1.9335   4.6381  ?   -2.8915   6.1198   8.4449   7.1093   20.725   9.5415   33.216   12.185 -12.49134 15.47620     ? 
1 1 1   15   25   33 o   51.462   8.2194   22.370   5.5400  ?    20.862   7.6838   24.002   7.9950   49.470   11.754   53.454   11.493 -3.984867 16.43882     ? 
1 1 1   15   26    0 o   88.582   13.709   57.938   15.127  ?    0.0000   0.0000   57.938   15.127   88.582   13.709   88.582   13.709 -0.000000 0.000000     ? 
1 1 1   15   26    1 o  201.980   8.9656  286.956   22.732  ?   302.195   40.185  279.785   27.566  203.808   14.700  200.152   10.268 3.655655 17.93111     ? 
1 1 1   15   26    2 o   48.759   12.324   16.258   9.6413  ?    16.252   17.780   16.260   11.475   50.160   19.090   47.359   15.591 2.800472 24.64778     ? 
1 1 1   15   26    3 o   42.896   15.443   12.181   11.343  ?    0.0000   0.0000   12.181   11.343  ?   ?    42.896   15.443      ?      ?     ? 
1 1 1   15   26    4 o   46.289   8.6095   15.887   5.3620  ?    14.789   8.5129   16.608   6.9035   44.863   13.238   47.714   11.011 -2.851719 17.21895     ? 
1 1 1   15   26    5 o   71.262   7.3267   35.436   6.9824  ?    37.473   10.371   33.746   9.4435   73.062   10.582   69.462   10.136 3.599770 14.65348     ? 
1 1 1   15   26    6 o   27.029   7.3491   3.5347   3.7533  ?    4.6394   5.5475   2.6021   5.0971   28.752   10.724   25.307   10.052 3.445080 14.69817     ? 
1 1 1   15   26    7 o   54.293   9.4482   22.098   6.7972  ?    22.406   9.0355   21.695   10.317   54.973   12.533   53.613   14.143 1.359837 18.89642     ? 
1 1 1   15   26    8 o   51.033   10.788   19.603   7.8844  ?    20.349   12.170   19.064   10.350   51.777   15.951   50.289   14.529 1.488110 21.57547     ? 
1 1 1   15   26    9 o  130.053   7.4586  116.224   13.011  ?   116.224   13.011   0.0000   0.0000  130.053   7.4586  ?   ?       ?      ?     ? 
1 1 1   15   26   10 o  230.860   7.0526  365.333   21.838  ?   365.333   21.838   0.0000   0.0000  230.860   7.0526  ?   ?       ?      ?     ? 
1 1 1   15   26   11 o  129.593   7.8958  121.142   12.273  ?   124.203   14.580  113.697   22.738  134.099   8.1059  125.087   13.552 9.012321 15.79164     ? 
1 1 1   15   26   12 o  117.657   8.1193  102.047   11.366  ?   106.897   13.532   90.431   20.941  124.313   8.1156  111.001   14.065 13.31260 16.23869     ? 
1 1 1   15   26   13 o  120.581   6.6490  104.060   10.420  ?   112.985   13.583   91.299   16.241  127.754   7.9269  113.408   10.677 14.34623 13.29804     ? 
1 1 1   15   26   14 o   51.632   9.6170   20.606   6.5910  ?    21.491   8.1532   18.937   11.197   53.743   11.647   49.521   15.307 4.222351 19.23402     ? 
1 1 1   15   26   15 o   94.797   8.4085   66.005   9.9547  ?    67.681   12.197   62.660   17.227   98.034   9.2761   91.559   14.027 6.474174 16.81690     ? 
1 1 1   15   26   16 o  138.532   8.4523  139.502   15.124  ?   139.100   19.047  140.189   24.880  139.774   10.160  137.290   13.511 2.483627 16.90469     ? 
1 1 1   15   26   17 o   57.989   10.398   26.248   8.1346  ?    30.164   11.736   22.626   11.286   62.345   14.334   53.633   15.066 8.711735 20.79518     ? 
1 1 1   15   26   18 o  151.072   6.7839  162.068   13.363  ?   156.923   21.322  165.397   17.150  148.130   10.731  154.014   8.3018 -5.883392 13.56771     ? 
1 1 1   15   26   19 o   61.800   9.4467   27.543   7.3103  ?    35.483   12.624   23.536   8.9669   67.739   14.341   55.861   12.300 11.87854 18.89334     ? 
1 1 1   15   26   20 o   45.541   7.6437   15.188   4.6860  ?    10.352   6.3003   21.175   7.0105   37.403   11.469   53.678   10.108 -16.27467 15.28741     ? 
1 1 1   15   26   21 o   19.423   5.5167   1.3840   2.2222  ?   -2.4388   4.3913   2.7000   2.5764   17.986   8.2061   20.860   7.3755 -2.873775 11.03348     ? 
1 1 1   15   26   22 o   58.459   7.0774   25.941   5.1720  ?    15.298   7.3263   36.515   7.3024   44.634   11.985   72.284   7.5318 -27.64964 14.15489     ? 
1 1 1   15   26   23 o  146.040   5.8243  148.812   11.351  ?   133.267   15.200  168.411   17.068  137.500   8.2416  154.580   8.2319 -17.07935 11.64850     ? 
1 1 1   15   26   24 o   69.355   7.3869   36.205   6.4147  ?    31.612   10.150   39.260   8.2774   64.197   12.234   74.512   8.2821 -10.31465 14.77386     ? 
1 1 1   15   26   25 o  152.031   5.0586  162.620   10.310  ?   157.695   14.628  167.483   14.534  149.607   7.2896  154.454   7.0156 -4.847595 10.11720     ? 
1 1 1   15   26   26 o   86.210   7.1193   55.262   8.2303  ?    53.675   11.543   56.903   11.739   84.892   10.137   87.527   9.9989 -2.634171 14.23862     ? 
1 1 1   15   26   27 o   55.164   7.5507   23.292   5.4624  ?    26.516   7.7658   20.134   7.6847   59.907   9.6646   50.421   11.604 9.486721 15.10146     ? 
1 1 1   15   26   28 o   24.893   7.2377   2.1947   4.0018  ?   -0.4407   5.7051   4.7473   5.6148   22.095   9.7704   27.691   10.681 -5.595825 14.47544     ? 
1 1 1   15   26   29 o   44.972   9.1045   16.879   5.6418  ?    18.277   9.2644   16.056   7.1128   45.723   13.885   44.222   11.780 1.501209 18.20899     ? 
1 1 1   15   26   30 o   28.129   8.0131   4.4711   4.6752  ?    2.8337   7.1708   5.6817   6.1660   27.082   11.454   29.177   11.209 -2.094978 16.02610     ? 
1 1 1   15   26   31 o   29.316   7.4300   4.5180   4.4003  ?   -2.8140   6.1188   12.371   6.3327   20.469   9.4653   38.162   11.455 -17.69279 14.85994     ? 
1 1 1   15   27    0 o   39.650   22.732   16.453   19.187  ?    16.453   19.187   0.0000   0.0000   39.650   22.732   39.650   22.732 0.000000 0.000000     ? 
1 1 1   15   27    1 o   85.912   12.490   61.238   13.108  ?    67.923   15.890   46.997   23.190   97.376   12.166   74.447   21.817 22.92928 24.97947     ? 
1 1 1   15   27    2 o  147.664   10.901  154.277   21.591  ?   154.277   21.591   0.0000   0.0000  147.664   10.901  ?   ?       ?      ?     ? 
1 1 1   15   27    3 o   77.137   12.407   47.903   12.171  ?    50.899   14.800   41.642   21.394   83.785   13.170   70.488   21.032 13.29680 24.81473     ? 
1 1 1   15   27    4 o   74.360   7.6355   38.949   7.2901  ?    29.699   9.7418   50.722   10.990   63.609   11.854   85.111   9.6271 -21.50130 15.27104     ? 
1 1 1   15   27    5 o   47.397   7.6313   16.541   4.9895  ?    9.7622   7.1138   23.104   7.0001   37.241   12.277   57.554   9.0679 -20.31323 15.26260     ? 
1 1 1   15   27    6 o   43.733   9.0602   14.247   5.6596  ?    14.762   7.8714   13.695   8.1434   44.480   12.613   42.986   13.010 1.493187 18.12036     ? 
1 1 1   15   27    7 o   99.848   7.3525   67.387   9.3238  ?    61.063   11.277   81.047   16.575   93.462   8.9959  106.234   11.632 -12.77177 14.70507     ? 
1 1 1   15   27    8 o  125.594   8.2829  112.130   13.786  ?   104.059   17.928  123.809   21.565  120.597   11.084  130.591   12.312 -9.994034 16.56579     ? 
1 1 1   15   27    9 o  105.040   7.7329   77.952   10.046  ?    76.293   12.044   81.743   18.210  104.501   8.5926  105.579   12.859 -1.078178 15.46582     ? 
1 1 1   15   27   10 o   30.402   9.3516  -0.3173   5.3088  ?   -1.7193   5.7890   7.0978   13.313   21.838   9.7388   38.966   15.968 -17.12807 18.70323     ? 
1 1 1   15   27   11 o   52.791   9.0907   21.203   6.3906  ?    18.920   8.8919   23.642   9.1908   49.714   13.137   55.869   12.569 -6.154549 18.18139     ? 
1 1 1   15   27   12 o   79.210   7.0961   44.577   7.5197  ?    44.099   10.255   45.132   11.060   78.904   9.6897   79.516   10.370 -0.6119080 14.19224     ? 
1 1 1   15   27   13 f  124.381   6.5664  109.705   10.838  ?   114.799   14.550  103.356   16.244  128.154   8.4643  120.608   10.041 7.546204 13.13282     ? 
1 1 1   15   27   14 o   60.235   10.158   29.608   8.2407  ?    20.065   13.765   34.940   10.288   50.679   17.086   69.790   10.990 -19.11195 20.31558     ? 
1 1 1   15   27   15 o   24.188   7.1757   0.7549   4.0733  ?   -2.9420   6.3488   3.3415   5.3104   21.965   9.9616   26.410   10.331 -4.444931 14.35147     ? 
1 1 1   15   27   16 o  101.108   6.7749   71.732   9.1176  ?    66.460   12.026   78.857   13.982   96.977   9.2457  105.240   9.9052 -8.263046 13.54973     ? 
1 1 1   15   27   17 f   51.038   9.0253   20.181   6.2808  ?    25.408   8.9080   15.013   8.8570   57.967   11.857   44.110   13.610 13.85704 18.05069     ? 
1 1 1   15   27   18 o   41.981   8.1941   13.171   5.4641  ?    3.6410   7.9530   21.692   7.5200   30.100   12.339   53.861   10.785 -23.76042 16.38812     ? 
1 1 1   15   27   19 o   18.883   9.2648 -10.8961   2.4485  ?  -14.5496   8.0313 -10.5218   2.5709   18.883   9.2648  ?   ?       ?      ?     ? 
1 1 1   15   27   20 o   99.911   19.843  112.327   27.940  ?   124.127   39.359  100.340   39.670  107.656   27.237   92.165   28.865 15.49177 39.68640     ? 
1 1 1   15   27   21 o  100.897   5.4474   72.039   7.2567  ?    58.014   10.258   86.089   10.267   90.527   8.4481  111.268   6.8795 -20.74091 10.89485     ? 
1 1 1   15   27   22 o   32.919   7.2044   7.5401   3.9501  ?    1.8781   5.7213   12.698   5.4604   24.867   10.355   40.971   10.020 -16.10374 14.40880     ? 
1 1 1   15   27   23 o   97.306   5.4002   67.700   7.0014  ?    60.143   10.006   74.950   9.8005   91.572   8.1462  103.039   7.0913 -11.46633 10.80033     ? 
1 1 1   15   27   24 o   65.137   7.1159   32.933   5.7290  ?    21.613   8.2304   43.573   7.9796   52.057   12.029   78.217   7.6060 -26.15973 14.23186     ? 
1 1 1   15   27   25 o   44.752   8.7064   16.586   5.3032  ?    14.617   9.1036   17.597   6.5246   41.891   13.892   47.614   10.499 -5.722721 17.41286     ? 
1 1 1   15   27   26 o   47.573   8.8557   19.247   5.7313  ?    20.940   7.3728   16.662   9.1109   51.296   11.043   43.850   13.848 7.446384 17.71147     ? 
1 1 1   15   27   27 o   53.936   7.6402   22.993   5.3281  ?    22.703   7.7300   23.256   7.3541   53.329   11.165   54.542   10.433 -1.213131 15.28039     ? 
1 1 1   15   27   28 o   53.122   7.9968   22.885   5.5263  ?    20.920   7.8180   24.848   7.8128   50.383   11.780   55.860   10.818 -5.477577 15.99363     ? 
1 1 1   15   27   29 o   23.009   7.0156   0.5691   3.9995  ?   -2.1065   5.3348   4.0031   6.0436   19.555   8.9678   26.463   10.791 -6.907999 14.03114     ? 
1 1 1   15   28    2 o  121.986   15.905  114.901   26.024  ?    0.0000   0.0000  114.901   26.024  ?   ?   121.986   15.905      ?      ?     ? 
1 1 1   15   28    3 o  146.496   15.116  163.616   29.703  ?    0.0000   0.0000  163.616   29.703  ?   ?   146.496   15.116      ?      ?     ? 
1 1 1   15   28    4 o  106.484   11.783  105.807   11.191  ?    63.109   25.698  115.801   12.432   83.535   22.452  129.434   7.1610 -45.89865 23.56681     ? 
1 1 1   15   28    5 o   67.707   8.2473   35.315   6.9790  ?    22.969   10.250   45.987   9.5294   54.443   13.967   80.971   8.7742 -26.52796 16.49455     ? 
1 1 1   15   28    6 f  232.469   6.3546  381.541   19.545  ?   392.414   25.870  367.084   29.832  237.309   8.1275  227.628   9.7707 9.681458 12.70919     ? 
1 1 1   15   28    7 o   65.714   8.2049   33.259   6.7649  ?    17.798   9.5961   48.534   9.5381   48.107   14.016   83.321   8.5346 -35.21380 16.40980     ? 
1 1 1   15   28    8 o   96.057   9.2350   73.367   10.522  ?    48.847   16.449   90.345   13.688   78.664   16.131  113.450   8.9953 -34.78581 18.46997     ? 
1 1 1   15   28    9 o   55.046   8.8889   23.043   6.6910  ?    30.371   9.3234   15.260   9.6081   65.185   10.664   44.907   14.225 20.27751 17.77785     ? 
1 1 1   15   28   10 o   43.052   9.3263   13.940   5.9393  ?    15.928   8.3266   11.882   8.4743   45.766   12.971   40.338   13.404 5.427998 18.65262     ? 
1 1 1   15   28   11 o   57.396   8.5478   24.972   6.4650  ?    29.119   8.8032   20.117   9.5252   63.829   10.282   50.963   13.658 12.86673 17.09553     ? 
1 1 1   15   28   12 o  115.835   6.4101   95.573   9.6167  ?    97.730   12.225   92.071   15.575  118.401   7.6980  113.269   10.252 5.131531 12.82025     ? 
1 1 1   15   28   13 o  175.740   6.0553  218.344   13.704  ?   219.744   17.207  215.916   22.661  177.769   7.2164  173.712   9.7256 4.056335 12.11051     ? 
1 1 1   15   28   14 o  104.573   6.4449   77.517   8.7792  ?    76.630   11.154   78.961   14.233  104.501   7.9578  104.644   10.140 -0.1427612 12.88983     ? 
1 1 1   15   28   15 o   42.621   6.9295   10.981   5.1054  ?   -2.5577   6.8859   27.510   7.6084   23.084   10.430   62.158   9.1258 -39.07373 13.85901     ? 
1 1 1   15   28   16 o   33.133   8.8325   6.3255   5.7077  ?    10.612   7.5314   0.5415   8.7486   37.861   12.639   28.405   12.341 9.455856 17.66491     ? 
1 1 1   15   28   17 o   99.931   6.6521   72.207   8.5298  ?    74.388   10.746   68.492   14.024  102.985   7.7794   96.876   10.793 6.108841 13.30427     ? 
1 1 1   15   28   18 o   39.092   10.363   8.9302   7.3371  ?    17.524   12.087   3.9160   9.2326   46.529   16.006   31.655   13.165 14.87371 20.72516     ? 
1 1 1   15   28   19 o   55.147   9.3613   24.593   6.8439  ?    26.395   9.3563   22.518   10.037   57.918   12.417   52.376   14.013 5.542110 18.72267     ? 
1 1 1   15   28   20 o   49.751   10.585   21.093   7.3794  ?    20.931   8.9441   21.438   13.060   50.570   13.086   48.932   16.642 1.637859 21.17071     ? 
1 1 1   15   28   21 o   30.674   7.4997   6.7883   3.7469  ?    6.7621   5.5389   6.8105   5.0877   30.759   10.821   30.589   10.387 0.1694221 14.99950     ? 
1 1 1   15   28   22 o   60.975   6.4899   27.704   5.1285  ?    24.240   7.3881   30.925   7.1247   56.391   10.141   65.559   8.1022 -9.168087 12.97987     ? 
1 1 1   15   28   23 o   35.469   8.2104   9.9619   4.5268  ?    8.7963   6.4993   11.060   6.3086   33.787   11.731   37.151   11.490 -3.363552 16.42076     ? 
1 1 1   15   28   24 o   91.504   5.7865   61.604   7.0033  ?    51.312   9.9856   71.566   9.8247   83.189   8.9492   99.819   7.3380 -16.62984 11.57303     ? 
1 1 1   15   28   25 o   72.817   7.3538   37.721   6.5137  ?    64.200   10.750   22.359   8.1880   93.386   8.5820   52.247   11.944 41.13847 14.70770     ? 
1 1 1   15   28   26 o   48.191   7.7701   19.052   4.9271  ?    16.641   7.0210   21.391   6.9161   44.567   11.624   51.815   10.314 -7.248299 15.54014     ? 
1 1 1   15   28   27 f   21.547   7.0130  -1.6819   4.0675  ?   -2.1330   4.7190  -0.3782   8.0222   18.282   8.4026   24.813   11.231 -6.531691 14.02599     ? 
1 1 1   15   29    0 o  129.078   11.503  119.021   19.552  ?   119.021   19.552   0.0000   0.0000  129.078   11.503  129.078   11.503 0.000000 0.000000     ? 
1 1 1   15   29    1 o   37.844   10.601   7.7306   8.1057  ?    4.1212   11.337   11.505   11.593   34.551   14.496   41.136   15.471 -6.584896 21.20105     ? 
1 1 1   15   29    2 o   78.183   10.333   47.389   10.583  ?    51.725   14.912   42.990   15.021   83.050   13.387   73.315   15.745 9.734909 20.66656     ? 
1 1 1   15   29    3 o   36.849   10.414   4.8013   8.8098  ?    14.599   11.426  -9.5611   13.834   44.096   15.539   29.603   13.869 14.49325 20.82800     ? 
1 1 1   15   29    4 o   66.323   8.8561   32.517   6.3714  ?    34.184   13.673   32.055   7.2009   64.949   15.838   67.697   7.9303 -2.748856 17.71223     ? 
1 1 1   15   29    5 o   43.394   8.0031   14.670   4.8988  ?    9.2588   7.3804   18.932   6.5496   36.126   12.503   50.661   9.9935 -14.53576 16.00610     ? 
1 1 1   15   29    6 o   80.194   7.3340   45.691   7.7992  ?    51.412   12.192   41.728   10.147   84.132   10.805   76.255   9.9203 7.876663 14.66803     ? 
1 1 1   15   29    7 f   49.136   8.1565   17.737   5.3055  ?    24.244   8.2132   13.077   6.9503   56.833   11.172   41.438   11.887 15.39511 16.31297     ? 
1 1 1   15   29    8 o  134.447   6.6213  128.913   11.927  ?   126.799   16.438  131.263   17.334  133.439   9.1840  135.456   9.5405 -2.016754 13.24261     ? 
1 1 1   15   29    9 o   30.898   9.3264   2.0723   6.8982  ?    5.7443   8.2649  -6.3596   12.524   32.553   12.841   29.243   13.529 3.310213 18.65282     ? 
1 1 1   15   29   10 o   29.584   8.3970   2.0089   5.3544  ?    9.0303   8.2559  -3.0884   7.0344   36.206   13.154   22.962   10.441 13.24385 16.79399     ? 
1 1 1   15   29   11 o  115.608   7.2258   96.502   11.181  ?   105.170   16.106   88.438   15.535  120.840   9.9371  110.375   10.493 10.46529 14.45166     ? 
1 1 1   15   29   12 o   65.894   9.0633   33.048   7.8129  ?    41.938   11.435   25.265   10.700   75.537   11.286   56.251   14.184 19.28544 18.12661     ? 
1 1 1   15   29   13 o   57.523   9.4783   25.767   7.1962  ?    31.224   10.692   21.247   9.7301   63.380   13.012   51.666   13.785 11.71449 18.95668     ? 
1 1 1   15   29   14 o   90.138   6.6944   56.865   7.9710  ?    48.915   10.250   69.029   12.679   82.529   9.2597   97.748   9.6704 -15.21846 13.38877     ? 
1 1 1   15   29   15 o   50.652   8.8951   19.717   6.0373  ?    14.910   7.8944   26.490   9.3699   43.282   12.742   58.021   12.415 -14.73869 17.79015     ? 
1 1 1   15   29   16 o   23.139   7.1213  -1.3308   4.4511  ?    3.4789   6.0597  -6.9665   6.5595   26.961   10.874   19.316   9.1981 7.645660 14.24255     ? 
1 1 1   15   29   17 o  119.195   6.2519  100.530   9.7073  ?    92.167   12.160  115.224   16.119  113.391   7.9951  125.000   9.6137 -11.60921 12.50382     ? 
1 1 1   15   29   18 o   28.347   8.7193   1.7049   5.5944  ?    2.1234   10.840   1.5529   6.5314   31.190   13.640   25.504   10.865 5.685459 17.43861     ? 
1 1 1   15   29   19 o   30.714   9.0673   2.0124   5.7155  ?    11.137   10.934  -1.4185   6.7045   38.316   14.869   23.111   10.381 15.20479 18.13452     ? 
1 1 1   15   29   20 o   35.866   9.8125   9.6278   7.0809  ?    13.364   8.5354   1.3816   12.681   39.908   13.455   31.825   14.287 8.082788 19.62503     ? 
1 1 1   15   29   21 o   39.512   8.9787   13.082   5.6522  ?    8.5074   8.3663   16.923   7.6664   33.979   13.056   45.045   12.329 -11.06601 17.95740     ? 
1 1 1   15   29   22 o   7.2405   3.5508  -3.7117   0.9624  ?   -6.5716   1.6762  -2.3055   1.1754  ?   ?    7.2405   3.5508      ?      ?     ? 
1 1 1   15   29   23 o   29.495   7.2224   6.1694   3.5364  ?    9.0330   5.3758   3.9847   4.6954   33.633   10.639   25.358   9.7711 8.275049 14.44485     ? 
1 1 1   15   29   24 o   25.722   6.8608   2.2893   3.8575  ?    9.2032   5.4752  -4.5252   5.4356   33.417   10.754   18.026   8.5222 15.39032 13.72159     ? 
1 1 1   15   30    0 o  160.851   11.994  185.549   25.546  ?   185.549   25.546   0.0000   0.0000  160.851   11.994  160.851   11.994 0.000000 0.000000     ? 
1 1 1   15   30    1 o   50.635   12.487   21.481   10.534  ?    17.421   16.510   24.269   13.680   47.556   18.323   53.713   16.969 -6.157608 24.97340     ? 
1 1 1   15   30    2 o   82.951   10.696   57.085   11.351  ?    27.314   15.871   88.260   16.241   56.105   18.330  109.798   11.028 -53.69305 21.39135     ? 
1 1 1   15   30    3 o  160.240   7.7613  187.791   16.669  ?   197.522   23.819  178.450   23.336  164.527   10.793  155.952   11.156 8.575150 15.52269     ? 
1 1 1   15   30    4 o   74.596   9.8317   42.268   6.8279  ?    44.639   17.691   41.853   7.4014   71.672   18.330   77.520   7.1184 -5.847260 19.66337     ? 
1 1 1   15   30    5 o  174.633   6.4938  217.239   13.704  ?   218.696   25.550  216.651   16.238  172.691   11.031  176.576   6.8560 -3.884018 12.98756     ? 
1 1 1   15   30    6 o  144.150   6.5414  149.417   12.404  ?   144.512   19.292  152.873   16.195  141.156   10.190  147.143   8.2055 -5.987289 13.08283     ? 
1 1 1   15   30    7 o  115.296   6.3126   95.945   9.6290  ?    81.701   13.945  108.927   13.312  106.325   9.7780  124.267   7.9868 -17.94212 12.62527     ? 
1 1 1   15   30    8 o  138.317   7.1099  139.049   12.556  ?   140.043   21.183  138.511   15.591  136.974   11.530  139.660   8.3228 -2.685883 14.21985     ? 
1 1 1   15   30    9 o   77.629   10.669   48.177   8.8940  ?    47.368   10.017   51.185   19.329   80.945   9.2266   74.313   19.241 6.631447 21.33867     ? 
1 1 1   15   30   10 o   98.661   6.6366   70.264   8.5867  ?    67.714   10.978   74.284   13.781   97.142   8.4254  100.179   10.256 -3.037247 13.27324     ? 
1 1 1   15   30   11 o   22.811   7.1826  -1.1089   4.4580  ?   -2.4416   6.4553   0.1062   6.1639   22.014   10.007   23.608   10.306 -1.594450 14.36522     ? 
1 1 1   15   30   12 o   58.912   8.8254   27.423   6.7551  ?    21.954   9.0463   34.317   10.156   51.756   13.038   66.067   11.898 -14.31116 17.65085     ? 
1 1 1   15   30   13 o  140.320   6.2575  142.854   11.321  ?   142.206   14.218  143.976   18.715  141.422   7.4954  139.219   10.022 2.203140 12.51502     ? 
1 1 1   15   30   14 o   81.114   7.3116   49.948   7.6519  ?    52.472   9.8008   46.007   12.246   85.094   8.5869   77.134   11.837 7.959816 14.62327     ? 
1 1 1   15   30   15 o   63.450   7.8320   30.363   6.4525  ?    26.923   8.3079   35.592   10.244   58.823   10.932   68.077   11.218 -9.253990 15.66407     ? 
1 1 1   15   30   16 o   28.029   7.9504   3.1672   4.7924  ?   -1.1471   6.5255   8.2185   7.0609   22.873   10.260   33.185   12.148 -10.31228 15.90083     ? 
1 1 1   15   30   17 o   35.129   7.9446   6.9807   5.2245  ?   -2.8572   7.0587   18.900   7.7696   22.428   10.297   47.830   12.101 -25.40165 15.88920     ? 
1 1 1   15   30   18 o   34.046   9.1768   7.5936   5.9454  ?    13.305   9.1136   3.3617   7.8446   39.640   13.884   28.453   12.004 11.18633 18.35368     ? 
1 1 1   15   30   19 o   40.584   9.5122   13.608   6.1458  ?    18.790   9.2563   9.5228   8.2189   46.222   13.844   34.946   13.049 11.27544 19.02433     ? 
1 1 1   15   30   20 o   73.366   10.472   51.190   9.8511  ?    60.864   12.830   37.298   15.376   87.515   10.930   59.217   17.867 28.29774 20.94482     ? 
1 1 1   15   30   21 o   31.971   8.7231   6.4966   5.8438  ?   -0.6810   8.1877   13.950   8.3432   24.859   11.289   39.082   13.302 -14.22332 17.44614     ? 
1 1 1   15   31    0 o   23.967   15.254   3.2645   10.773  ?    3.2645   10.773   0.0000   0.0000   23.967   15.254   23.967   15.254 0.000000 0.000000     ? 
1 1 1   15   31    1 o   42.840   11.243   15.172   8.6902  ?    18.394   12.309   11.970   12.271   45.858   16.131   39.823   15.666 6.035229 22.48639     ? 
1 1 1   15   31    2 o   33.261   10.003   4.2422   7.8891  ?    8.2085   11.435   0.6397   10.898   36.254   14.821   30.268   13.438 5.985842 20.00588     ? 
1 1 1   15   31    3 f   72.310   10.834   44.671   10.176  ?    46.079   14.681   43.370   14.116   73.341   15.414   71.278   15.228 2.063110 21.66721     ? 
1 1 1   15   31    4 o   38.448   8.5687   12.827   4.9938  ?    1.6470   12.286   15.040   5.4656   32.302   14.308   44.595   9.4322 -12.29256 17.13744     ? 
1 1 1   15   31    5 o   69.271   9.5207   45.456   7.0788  ?    27.011   14.745   50.981   8.0696   53.609   17.675   84.934   7.0835 -31.32525 19.04131     ? 
1 1 1   15   31    6 o  103.832   6.2889   78.309   8.7491  ?    83.233   12.674   73.827   12.092  107.001   8.8309  100.662   8.9562 6.338676 12.57770     ? 
1 1 1   15   31    7 o  100.036   6.5847   73.667   8.8012  ?    69.366   12.716   77.621   12.193   96.763   9.7979  103.309   8.7996 -6.546654 13.16937     ? 
1 1 1   15   31    8 o   64.817   9.9976   32.640   7.8529  ?    42.887   14.644   28.503   9.3038   69.768   15.991   59.866   12.004 9.901733 19.99527     ? 
1 1 1   15   31    9 o   33.939   10.190   3.3521   6.8988  ?    0.1659   7.8467   14.201   14.479   26.049   11.492   41.829   16.830 -15.77982 20.37946     ? 
1 1 1   15   31   10 o   81.914   7.3853   50.552   8.0645  ?    46.780   10.707   55.497   12.260   78.691   10.144   85.137   10.736 -6.445648 14.77051     ? 
1 1 1   15   31   11 o  107.032   6.6571   85.381   9.2678  ?    84.804   11.790   86.316   14.994  107.939   8.1434  106.125   10.533 1.814255 13.31415     ? 
1 1 1   15   31   12 f   66.409   8.4032   35.829   7.0570  ?    37.812   9.0977   32.834   11.182   70.941   9.5611   61.877   13.822 9.064335 16.80650     ? 
1 1 1   15   31   13 o   98.176   6.7471   72.143   8.6547  ?    71.497   11.083   73.154   13.855   98.827   8.3610   97.524   10.592 1.303558 13.49421     ? 
1 1 1   15   31   14 o   34.877   9.1127   9.2441   5.6373  ?    7.5122   7.5942   11.370   8.4133   32.467   12.447   37.287   13.312 -4.820122 18.22532     ? 
1 1 1   15   31   15 o   36.305   9.0573   10.612   5.5530  ?    8.1713   7.6672   13.304   8.0531   33.081   12.549   39.529   13.064 -6.448532 18.11456     ? 
1 1 1   15   31   16 o   28.280   8.3974   3.9203   5.3459  ?    3.1507   7.0985   4.9289   8.1259   26.959   11.399   29.601   12.334 -2.641945 16.79484     ? 
1 1 1   15   31   17 o   20.554   6.6738  -3.3360   4.1683  ?   -6.4886   5.4084   1.2764   6.5418   16.807   8.0950   24.300   10.613 -7.493082 13.34758     ? 
1 1 1   15   32    0 o   17.029   12.065 -11.6962   11.452  ?    0.0000   0.0000 -11.6962   11.452   17.029   12.065   17.029   12.065 -0.000000 0.000000     ? 
1 1 1   15   32    1 o   48.242   11.089   21.158   9.0286  ?    10.260   12.727   32.199   12.811   37.487   15.513   58.996   15.851 -21.50911 22.17862     ? 
1 1 1   15   32    2 o   40.650   10.470   12.570   8.2911  ?    1.7515   11.671   23.595   11.781   31.004   13.827   50.296   15.726 -19.29184 20.94046     ? 
1 1 1   15   32    3 o   27.204   8.9877  -5.3504   7.9035  ?   -0.6956   12.516  -8.4379   10.193   30.390   13.861   24.018   11.445 6.372240 17.97545     ? 
1 1 1   15   32    4 o   91.909   7.4581   62.813   7.8266  ?    68.867   16.020   60.915   8.9701   91.642   13.033   92.177   7.2552 -0.5352249 14.91617     ? 
1 1 1   15   32    5 o   88.528   10.074   60.392   8.9083  ?    76.683   21.154   56.881   9.8216   88.843   18.359   88.212   8.3010 0.6312561 20.14823     ? 
1 1 1   15   32    6 o   69.761   9.3028   40.673   6.8762  ?    39.222   14.795   41.073   7.7658   64.116   16.948   75.407   7.6781 -11.29056 18.60569     ? 
1 1 1   15   32    7 o   73.820   7.8853   43.494   7.3959  ?    35.665   10.888   50.200   10.078   65.550   12.843   82.091   9.1526 -16.54104 15.77065     ? 
1 1 1   15   32    8 o   44.624   9.9942   18.188   6.6249  ?    14.210   13.043   19.571   7.6910   40.493   16.081   48.754   11.872 -8.260780 19.98836     ? 
1 1 1   15   32    9 o   34.513   9.9774   6.3873   8.1751  ?   -5.1232   12.365   15.326   10.896   27.813   13.057   41.212   15.090 -13.39926 19.95486     ? 
1 1 1   15   32   10 o   52.916   8.7120   23.188   6.4520  ?    14.196   8.6754   34.316   9.6513   40.039   13.564   65.793   10.937 -25.75341 17.42396     ? 
1 1 1   15   32   11 o   47.809   8.5366   20.441   6.6425  ?    6.3784   9.8293   32.262   9.0117   31.841   13.435   63.777   10.535 -31.93540 17.07315     ? 
1 1 1   15   32   12 o   36.283   9.2242   11.436   5.7223  ?    9.4776   7.7066   13.843   8.5429   33.697   12.625   38.868   13.452 -5.171715 18.44839     ? 
1 1 1   15   32   13 o   35.599   9.1735   11.190   5.6874  ?    11.547   7.7948   10.783   8.3170   36.084   12.821   35.113   13.124 0.9713860 18.34693     ? 
1 1 1   15   33    0 o   24.614   15.742   5.0721   11.644  ?    0.0000   0.0000   5.0721   11.644   24.614   15.742   24.614   15.742 -0.000000 0.000000     ? 
1 1 1   15   33    1 o   53.388   11.932   31.085   9.6844  ?    35.163   13.648   26.951   13.744   57.695   16.688   49.080   17.058 8.615879 23.86318     ? 
1 1 1   15   33    2 o   52.211   11.949   29.903   9.7800  ?    36.364   13.983   23.716   13.684   58.381   16.893   46.041   16.903 12.33908 23.89716     ? 
1 1 1   15   33    3 o   59.468   12.026   38.212   10.221  ?    33.109   14.622   43.088   14.294   53.984   17.592   64.951   16.403 -10.96699 24.05289     ? 
1 1 1   15   33    4 o   41.444   9.3430   14.402   4.8261  ?    18.111   12.671   13.773   5.2195   41.515   16.036   41.373   9.5923 0.1419830 18.68604     ? 
1 1 1   16    0    0 o  969.609   24.205  6336.54  314.357  180.000   0.0000   0.0000  6336.54  314.357  969.609   24.205  969.609   24.205 0.000000 0.000000  1.00 
1 1 1   16    0    1 o  526.532   11.738  1870.24   82.710   90.000  1848.36  116.647  1892.36  117.293  523.416   16.653  529.649   16.547 -0.000000 0.000000  1.00 
1 1 1   16    0    2 o  234.723   8.4583  381.157   24.650  360.000  349.557   42.554  397.115   30.241  226.755   14.117  242.690   9.3213 -0.000000 0.000000  0.31 
1 1 1   16    0    3 o  135.044   8.6426  124.518   14.559  270.000  122.476   17.913  128.491   24.990  133.934   10.104  136.153   14.025 -0.000000 0.000000  0.94 
1 1 1   16    0    4 o  382.116   8.9449  977.412   43.228  180.000  1004.90   74.916  963.694   52.929  385.821   14.523  378.410   10.446 0.000000 0.000000  1.00 
1 1 1   16    0    5 o  358.813   10.288  869.863   49.321   90.000  863.577   70.116  876.021   69.389  357.500   14.679  360.126   14.418 -0.000000 0.000000  1.00 
1 1 1   16    0    6 o  760.535   14.465  3905.42  147.281  180.000  4018.20  210.755  3797.78  205.902  771.298   20.404  749.771   20.509 -0.000000 0.000000  1.00 
1 1 1   16    0    7 o  652.638   11.427  2887.41   94.320  270.000  2821.38  161.753  2921.42  116.102  646.379   18.692  658.897   13.149 0.000000 0.000000  1.00 
1 1 1   16    0    8 o   58.476   12.512   22.366   9.3696  180.000   53.779   17.589   9.9206   11.071   84.458   17.613   32.493   17.777 0.000000 0.000000  0.25 
1 1 1   16    0    9 o  354.227   8.2793  836.768   34.029  270.000  827.816   39.240  863.918   68.337  350.875   8.3485  357.580   14.300 -0.000000 0.000000  0.99 
1 1 1   16    0   10 o  114.085   8.3643   80.335   11.034  360.000  112.102   22.765   70.581   12.614  126.949   13.781  101.221   9.4825 0.000000 0.000000  0.93 
1 1 1   16    0   11 o  209.315   8.2987  292.973   21.755   90.000  309.224   38.271  285.215   26.443  213.206   13.507  205.424   9.6453 0.000000 0.000000  1.00 
1 1 1   16    0   12 o  675.711   11.681  3103.25   99.739  360.000  3005.67  170.945  3153.61  122.809  666.935   19.145  684.487   13.388 -0.000000 0.000000  1.00 
1 1 1   16    0   13 o  152.182   8.5670  155.584   16.439  270.000  148.932   20.225  168.535   28.220  147.829   10.315  156.534   13.681 0.000000 0.000000  0.31 
1 1 1   16    0   14 o  220.191   6.8695  327.668   20.187  360.000  340.503   28.578  314.885   28.520  224.552   9.5272  215.830   9.8991 0.000000 0.000000  0.70 
1 1 1   16    0   15 o  480.432   8.0078  1553.82   51.535   90.000  1532.96   72.687  1574.90   73.077  477.177   11.371  483.687   11.278 -0.000000 0.000000  1.00 
1 1 1   16    0   16 o   75.982   12.882   47.705   10.668  180.000   52.951   13.217   37.901   18.069   86.323   12.096   65.641   22.749 0.000000 0.000000  0.96 
1 1 1   16    0   17 o  174.119   6.9399  205.648   16.088   90.000  201.939   22.711  209.383   22.794  172.514   9.8893  175.725   9.7392 -0.000000 0.000000  0.99 
1 1 1   16    0   18 o  471.042   7.9634  1494.67   50.247  360.000  1481.50   70.860  1508.00   71.262  468.948   11.280  473.136   11.244 -0.000000 0.000000  1.00 
1 1 1   16    0   19 o  434.953   7.7982  1274.59   45.426   90.000  1256.53   63.945  1292.99   64.544  431.831   11.056  438.075   11.000 0.000000 0.000000  1.00 
1 1 1   16    0   20 o  115.134   10.528   98.912   13.735  ?    79.599   23.308  109.186   17.000  104.053   18.423  126.216   10.195 0.000000 0.000000     ? 
1 1 1   16    0   21 o  183.836   6.9066  229.173   16.919  ?   233.401   24.034  225.020   23.821  185.541   9.7182  182.131   9.8163 0.000000 0.000000     ? 
1 1 1   16    0   22 o  347.506   8.9317  822.653   39.194  ?   834.232   48.300  800.328   67.068  351.654   10.260  343.357   14.623 0.000000 0.000000     ? 
1 1 1   16    0   23 o   16.424   11.208  -4.6579   7.6735  ?    0.0000   0.0000  -4.6579   7.6735   16.424   11.208   16.424   11.208 -0.000000 0.000000     ? 
1 1 1   16    0   24 o   65.390   13.882   36.999   10.296  ?    39.185   12.518   32.427   18.104   72.213   14.590   58.568   23.622 0.000000 0.000000     ? 
1 1 1   16    0   25 o   68.224   16.126   40.567   13.243  ?    46.556   19.369   35.311   18.146   74.486   22.262   61.963   23.335 0.000000 0.000000     ? 
1 1 1   16    0   26 o  201.792   8.4686  272.637   21.415  ?   262.805   26.017  293.290   37.708  196.745   9.9165  206.840   13.731 0.000000 0.000000     ? 
1 1 1   16    0   27 o  109.946   9.8386   83.638   13.167  ?    79.364   16.144   92.128   22.756  106.551   11.650  113.341   15.857 0.000000 0.000000     ? 
1 1 1   16    0   28 o  147.208   9.0803  152.307   16.469  ?   156.997   20.286  143.242   28.205  151.546   10.082  142.870   15.105 0.000000 0.000000     ? 
1 1 1   16    0   29 o  180.918   6.9099  222.684   16.649  ?   214.308   23.289  231.439   23.811  177.387   9.8577  184.449   9.6855 -0.000000 0.000000     ? 
1 1 1   16    0   30 o   39.155   9.0953   4.6160   6.6393  ?  -10.3375   8.2707   31.715   11.134   14.566   10.307   63.745   14.989 -0.000000 0.000000     ? 
1 1 1   16    0   31 o   41.453   13.420   16.736   7.8860  ?    15.728   9.7877   18.599   13.314   40.066   17.505   42.839   20.346 -0.000000 0.000000     ? 
1 1 1   16    0   32 o   56.136   11.801   27.635   8.1457  ?    35.954   11.283   18.579   11.772   69.027   13.721   43.246   19.203 -0.000000 0.000000     ? 
1 1 1   16    0   33 o   31.569   11.222   8.4310   7.3824  ?   -4.1505   11.765   16.603   9.4815   21.581   14.477   41.557   17.152 -0.000000 0.000000     ? 
1 1 1   16    0   34 o   34.983   11.691   12.172   7.7331  ?   -1.1920   13.482   18.724   9.4403   24.874   16.285   45.093   16.780 0.000000 0.000000     ? 
1 1 1   16    0   35 o   30.650   11.588   9.0928   6.8075  ?    12.444   9.2909   5.2080   10.003   34.919   16.948   26.381   15.808 -0.000000 0.000000     ? 
1 1 1   16    0   36 o   50.838   15.808   26.689   14.579  ?    41.459   18.355   1.4387   23.999   67.715   22.656   33.961   22.051 0.000000 0.000000     ? 
1 1 1   16    0   37 o   46.599   12.630   20.212   7.6904  ?    15.480   10.449   25.807   11.360   38.982   18.069   54.215   17.650 -0.000000 0.000000     ? 
1 1 1   16    0   38 o   82.846   9.4160   50.540   9.6182  ?    54.860   13.923   46.597   13.302   86.727   12.784   78.966   13.828 0.000000 0.000000     ? 
1 1 1   16    0   39 o   66.874   11.112   35.657   8.6470  ?    31.306   11.927   40.479   12.555   61.236   16.794   72.512   14.557 -0.000000 0.000000     ? 
1 1 1   16    0   40 o   33.736   12.626   11.769   8.7744  ?   -4.9308   18.407   16.679   9.9814   26.836   18.033   40.637   17.676 0.000000 0.000000     ? 
1 1 1   16    0   41 o  114.174   8.2777   92.929   12.295  ?   103.701   17.915   83.339   16.904  120.828   11.280  107.520   12.118 0.000000 0.000000     ? 
1 1 1   16    0   42 o   31.997   13.117   10.198   9.1273  ?    7.5862   15.414   11.609   11.327   31.029   19.085   32.965   18.000 -0.000000 0.000000     ? 
1 1 1   16    0   43 f   38.964   14.692   14.448   9.0318  ?    23.286   18.999   11.867   10.266   44.711   23.651   33.218   17.436 0.000000 0.000000     ? 
1 1 1   16    0   44 o   22.685   10.681  -0.6102   8.0327  ?  -17.1012   19.072   2.9463   8.8567   22.705   15.982   22.665   14.174 0.000000 0.000000     ? 
1 1 1   16    0   45 o   18.497   12.515  -3.4413   9.1589  ?    0.0000   0.0000  -3.4413   9.1589   18.497   12.515   18.497   12.515 0.000000 0.000000     ? 
1 1 1   16    0   46 o   30.653   13.223  -2.7971   7.8821  ?    27.459   19.719  -8.5509   8.5990   46.033   24.164   15.272   10.747 0.000000 0.000000     ? 
1 1 1   16    0   47 f   60.538   14.514   42.322   13.406  ?    18.870   21.280   57.755   17.263   38.304   23.004   82.772   17.703 0.000000 0.000000     ? 
1 1 1   16    0   48 o   26.935   11.628   7.1511   7.8856  ?    7.7423   12.073   6.7112   10.414   27.725   16.976   26.144   15.894 0.000000 0.000000     ? 
1 1 1   16    0   49 o   26.955   11.441   6.8792   7.5881  ?    2.6572   10.274   11.945   11.255   22.680   14.615   31.230   17.607 -0.000000 0.000000     ? 
1 1 1   16    1    0 o   83.569   10.130   49.554   10.087   0.0000   56.386   16.607   45.561   12.697   87.759   15.570   79.379   12.963 0.000000 0.000000  0.73 
1 1 1   16    1    1 o  171.725   5.7209  196.496   12.464  333.200  202.807   21.609  193.350   15.257  173.736   9.2731  169.712   6.7024 4.024124 11.44172  0.91 
1 1 1   16    1    2 o  346.648   6.1876  813.595   27.098  134.200  788.056   46.632  826.617   33.297  342.408   10.153  350.888   7.0748 -8.479462 12.37523  0.90 
1 1 1   16    1    3 o  806.305   9.1344  4354.59   93.008  282.500  4440.10  162.254  4312.74  113.508  811.680   14.903  800.929   10.566 10.75134 18.26888  0.99 
1 1 1   16    1    4 o  333.624   6.1054  743.844   25.736  292.000  759.240   44.871  736.296   31.418  336.091   9.9537  331.157   7.0732 4.934052 12.21089  0.93 
1 1 1   16    1    5 o  326.732   6.4679  718.789   27.709  165.900  710.413   43.969  724.306   35.687  325.082   10.084  328.383   8.1023 -3.301422 12.93578  0.83 
1 1 1   16    1    6 o  552.150   6.9059  2049.34   51.144   19.800  2032.30   72.156  2066.54   72.501  549.841   9.7839  554.459   9.7488 -4.617432 13.81175  0.94 
1 1 1   16    1    7 o  408.443   6.1094  1120.94   33.470   57.000  1121.59   47.281  1120.29   47.386  408.562   8.6278  408.323   8.6521 0.2397766 12.21876  0.97 
1 1 1   16    1    8 o  391.574   6.9559  1055.65   35.477   28.400  1162.42   46.518  907.227   54.848  415.946   8.3380  367.201   11.136 48.74472 13.91172  0.87 
1 1 1   16    1    9 o  687.506   8.7528  3189.27   79.068  101.400  3215.92  102.274  3149.67  124.658  691.369   11.029  683.644   13.595 7.725647 17.50565  0.99 
1 1 1   16    1   10 o  570.487   7.8727  2187.62   58.993  313.800  2179.65   76.021  2199.69   93.532  569.365   9.9545  571.610   12.199 -2.245300 15.74535  0.98 
1 1 1   16    1   11 o  214.739   5.5723  309.803   16.029   92.300  289.472   22.508  330.728   22.833  207.580   8.0839  221.898   7.6717 -14.31841 11.14470  0.34 
1 1 1   16    1   12 o  320.731   4.9928  690.859   21.479  156.900  690.534   30.398  691.183   30.353  320.655   7.0677  320.807   7.0539 -0.1515198 9.985531  0.96 
1 1 1   16    1   13 o   46.374   8.9255   14.962   5.6704  271.200   15.099   7.5434   14.784   8.5980   46.476   12.013   46.272   13.204 0.2042160 17.85095  0.78 
1 1 1   16    1   14 o  235.473   6.1491  369.178   19.075  206.900  391.573   30.324  354.515   24.537  241.276   9.3702  229.670   7.9652 11.60612 12.29815  0.93 
1 1 1   16    1   15 o  242.647   5.5772  395.746   18.149   79.300  389.613   25.746  401.803   25.587  240.772   7.9723  244.521   7.8016 -3.748566 11.15447  0.77 
1 1 1   16    1   16 o  228.192   5.2250  348.524   15.837  285.700  359.440   24.308  340.475   20.875  231.257   7.8366  225.128   6.9130 6.129440 10.44995  0.86 
1 1 1   16    1   17 o  268.120   5.6178  483.321   20.202  141.800  486.774   28.729  479.942   28.415  269.066   7.9603  267.174   7.9292 1.892181 11.23563  0.96 
1 1 1   16    1   18 o   83.420   6.3572   46.578   7.0378  123.600   48.558   10.863   45.145   9.2389   84.921   9.5371   81.919   8.4084 3.002335 12.71446  0.76 
1 1 1   16    1   19 o  434.777   5.4585  1271.18   31.832  289.800  1265.28   45.004  1277.09   45.029  433.765   7.7353  435.790   7.7036 -2.025696 10.91695  0.98 
1 1 1   16    1   20 o  448.280   5.5206  1351.88   33.193  ?   1340.13   46.861  1363.72   47.025  446.321   7.8278  450.239   7.7868 -3.918610 11.04121     ? 
1 1 1   16    1   21 o  388.682   5.2730  1016.47   27.488  ?   997.946   38.745  1035.24   39.004  385.110   7.5007  392.255   7.4133 -7.145538 10.54598     ? 
1 1 1   16    1   22 o  288.976   4.9405  561.800   19.149  ?   561.909   27.092  561.692   27.070  289.004   6.9890  288.948   6.9847 0.5523682E-01 9.880919     ? 
1 1 1   16    1   23 o  126.816   5.3918  107.773   9.1116  ?   104.026   12.122  112.640   13.815  124.317   7.2697  129.314   7.9648 -4.997215 10.78367     ? 
1 1 1   16    1   24 o  168.728   5.9588  193.666   12.709  ?   197.174   15.637  186.841   21.813  171.159   6.8115  166.298   9.7791 4.860687 11.91751     ? 
1 1 1   16    1   25 o  251.987   5.6562  428.438   19.104  ?   448.632   27.101  408.495   26.933  257.920   7.8340  246.054   8.1608 11.86609 11.31235     ? 
1 1 1   16    1   26 o   77.377   6.5690   40.923   6.6733  ?    38.209   10.373   42.839   8.7169   75.091   10.298   79.663   8.1579 -4.572159 13.13806     ? 
1 1 1   16    1   27 o  136.115   5.4594  125.558   9.8099  ?   122.180   15.176  127.984   12.857  134.452   8.4151  137.777   6.9574 -3.324951 10.91877     ? 
1 1 1   16    1   28 o  186.928   5.6224  236.360   14.084  ?   244.826   19.771  227.639   20.068  190.366   7.7432  183.489   8.1541 6.876633 11.24485     ? 
1 1 1   16    1   29 o  139.531   5.5128  134.077   10.108  ?   148.814   13.528  115.446   15.210  148.510   6.7911  130.553   8.6860 17.95703 11.02569     ? 
1 1 1   16    1   30 o  158.350   5.3667  170.968   11.254  ?   179.404   15.005  160.122   17.014  162.975   6.8641  153.725   8.2516 9.249756 10.73340     ? 
1 1 1   16    1   31 o   86.577   6.1137   50.942   7.0590  ?    50.493   10.534   51.307   9.5098   86.172   9.1143   86.983   8.1510 -0.8110886 12.22740     ? 
1 1 1   16    1   32 o   32.476   8.9445   4.6341   5.6432  ?    3.0897   8.1468   6.0587   7.8243   31.089   12.584   33.863   12.715 -2.774088 17.88894     ? 
1 1 1   16    1   33 o   51.352   9.9445   17.473   6.3820  ?    15.649   7.3960   22.792   12.628   46.716   11.800   55.987   16.010 -9.270790 19.88897     ? 
1 1 1   16    1   34 o  193.157   8.0760  250.927   16.239  ?   246.648   17.942  270.311   38.187  190.615   7.0175  195.699   14.548 -5.083496 16.15195     ? 
1 1 1   16    1   35 o  115.655   8.8299   95.432   10.624  ?    96.783   11.837   89.835   24.095  119.279   7.3988  112.030   16.035 7.248428 17.65982     ? 
1 1 1   16    1   36 o  107.657   6.8808   81.060   9.1734  ?    82.975   11.117   76.974   16.240  110.286   7.5150  105.027   11.528 5.258476 13.76152     ? 
1 1 1   16    1   37 o   28.370   7.9840   0.4926   4.8607  ?   -4.5477   6.2866   7.9845   7.6645   20.975   9.6620   35.765   12.713 -14.78977 15.96790     ? 
1 1 1   16    1   38 o   91.069   6.2477   55.995   7.5551  ?    48.872   9.8852   66.000   11.715   84.265   8.7461   97.873   8.9242 -13.60805 12.49539     ? 
1 1 1   16    1   39 o   57.214   8.3319   24.770   6.1676  ?    29.501   8.0786   18.160   9.5492   65.152   9.2445   49.276   13.864 15.87543 16.66372     ? 
1 1 1   16    1   40 f   21.712   7.0277  -3.8575   4.5791  ?   -5.4353   7.0722  -2.7185   6.0087   21.817   10.119   21.606   9.7546 0.2115936 14.05535     ? 
1 1 1   16    1   41 o   46.827   8.2613   16.989   5.8323  ?    6.1672   8.9923   24.846   7.6626   34.270   13.433   59.384   9.6202 -25.11410 16.52269     ? 
1 1 1   16    1   42 o   28.635   8.1747   2.6735   5.1578  ?    6.5487   6.5657  -3.5722   8.3354   32.167   11.723   25.102   11.396 7.064325 16.34948     ? 
1 1 1   16    1   43 o   45.775   8.7493   15.787   5.5393  ?    18.540   7.9784   13.225   7.6966   49.552   12.107   41.997   12.634 7.555187 17.49855     ? 
1 1 1   16    1   44 o   45.231   9.4020   15.883   6.0756  ?    14.918   8.3211   16.984   8.8915   43.888   13.122   46.575   13.469 -2.686638 18.80397     ? 
1 1 1   16    1   45 o   50.662   11.335   21.073   8.6299  ?    21.629   12.302   20.534   12.110   51.245   16.078   50.079   15.981 1.166580 22.66902     ? 
1 1 1   16    1   46 o   92.039   7.1037   60.641   8.4843  ?    69.202   14.210   55.899   10.576   96.119   11.022   87.960   8.9646 8.159264 14.20730     ? 
1 1 1   16    1   47 o   35.634   8.9216   8.8321   5.9618  ?    15.097   7.9853   0.9419   8.9614   43.017   12.852   28.251   12.377 14.76660 17.84329     ? 
1 1 1   16    1   48 o   22.660   7.3313  -4.4931   5.0792  ?   -9.2783   6.7077   1.9379   7.7762   18.199   8.8257   27.121   11.709 -8.922155 14.66253     ? 
1 1 1   16    1   49 o   24.298   7.4027  -2.8985   5.0591  ?  -12.6220   7.1749   6.7160   7.1345   17.559   8.6433   31.037   12.021 -13.47724 14.80541     ? 
1 1 1   16    2    0 o  258.527   8.1518  441.923   26.608   0.0000  423.196   32.389  480.791   46.663  250.516   9.6720  266.537   13.125 0.000000 0.000000  1.00 
1 1 1   16    2    1 o  279.507   5.5369  524.659   20.758  343.500  520.765   29.370  528.544   29.341  278.470   7.8633  280.545   7.7973 -2.075134 11.07386  0.94 
1 1 1   16    2    2 o  320.819   5.6773  691.260   24.430  260.500  688.575   34.573  693.937   34.525  320.195   8.0501  321.442   8.0077 -1.246918 11.35464  0.97 
1 1 1   16    2    3 o  340.539   5.4421  783.869   24.547  142.500  743.569   37.258  814.776   32.629  332.714   8.3489  348.363   6.9830 -15.64935 10.88421  0.95 
1 1 1   16    2    4 o  495.731   6.9621  1650.70   43.606   81.300  1655.16   75.696  1648.48   53.347  496.046   11.377  495.416   8.0281 0.6303406 13.92425  0.98 
1 1 1   16    2    5 o   97.436   9.0026   68.790   8.8865   5.2000   58.471   19.546   71.479   9.9773   91.699   16.499  103.174   7.2097 -11.47522 18.00521  0.80 
1 1 1   16    2    6 o  444.317   8.4424  1295.17   40.323  233.200  1385.33   91.365  1273.36   44.937  453.216   15.030  435.419   7.6943 17.79684 16.88473  0.96 
1 1 1   16    2    7 o  115.735   8.9791  102.501   10.413   74.100   72.062   23.032  110.320   11.674  103.289   16.625  128.180   6.7899 -24.89107 17.95811  0.62 
1 1 1   16    2    8 o  364.572   5.5739  897.004   26.913  109.500  865.079   41.071  921.027   35.628  358.809   8.5339  370.335   7.1725 -11.52536 11.14778  0.96 
1 1 1   16    2    9 o  500.128   7.0352  1689.35   44.469   10.400  1659.16   76.735  1704.62   54.566  496.528   11.522  503.728   8.0760 -7.199982 14.07039  0.97 
1 1 1   16    2   10 o  677.981   7.2311  3083.17   65.066  141.000  3038.17   85.715  3144.35   99.951  672.283   9.5056  683.679   10.900 -11.39618 14.46226  0.98 
1 1 1   16    2   11 o  163.996   6.2556  188.506   12.704  170.000  203.436   15.625  159.376   21.825  174.064   6.6923  153.928   10.571 20.13539 12.51113  0.83 
1 1 1   16    2   12 o  463.031   6.0059  1439.67   36.915  206.500  1449.33   56.493  1432.48   48.767  464.316   9.0710  461.745   7.8741 2.571136 12.01188  0.98 
1 1 1   16    2   13 o  382.741   5.6217  983.334   28.567   46.300  992.329   43.712  976.628   37.742  384.213   8.4822  381.270   7.3802 2.943207 11.24346  0.95 
1 1 1   16    2   14 o  162.573   5.3406  179.834   11.463  213.700  193.458   15.300  162.404   17.306  169.713   6.7215  155.433   8.3011 14.27940 10.68117  0.86 
1 1 1   16    2   15 o  439.441   5.8796  1293.86   34.314  228.300  1268.93   45.252  1327.61   52.638  434.540   7.7639  444.343   8.8319 -9.802551 11.75925  0.96 
1 1 1   16    2   16 o  349.077   5.5249  821.779   25.595   23.000  839.175   34.021  799.095   38.850  353.408   7.1771  344.746   8.4016 8.661377 11.04981  0.95 
1 1 1   16    2   17 o  753.857   9.2977  3852.59   92.170  346.900  3911.81  119.657  3766.18  144.535  761.562   11.714  746.152   14.442 15.41028 18.59531  0.99 
1 1 1   16    2   18 o  191.024   4.8533  245.394   12.419   95.600  260.429   17.602  230.489   17.525  196.866   6.6660  185.182   7.0556 11.68352 9.706524  0.68 
1 1 1   16    2   19 o  264.581   4.8855  470.532   17.329  133.700  490.100   24.620  451.317   24.397  270.043   6.7971  259.120   7.0195 10.92331 9.771081  0.94 
1 1 1   16    2   20 o  188.961   4.8650  240.066   12.326  ?   248.483   17.498  231.775   17.366  192.255   6.7857  185.666   6.9735 6.588440 9.730099     ? 
1 1 1   16    2   21 o  268.871   4.9022  486.227   17.678  ?   478.442   24.950  494.075   25.050  266.705   6.9747  271.036   6.8905 -4.331696 9.804323     ? 
1 1 1   16    2   22 o  165.587   5.6220  184.722   12.481  ?   190.610   17.605  178.774   17.696  168.254   7.8010  162.921   8.0978 5.332794 11.24407     ? 
1 1 1   16    2   23 o  226.905   5.5911  346.768   17.008  ?   332.410   23.899  361.503   24.210  222.132   8.0214  231.678   7.7910 -9.546417 11.18221     ? 
1 1 1   16    2   24 o  178.703   5.2508  215.672   12.438  ?   218.982   16.450  211.254   19.004  180.371   6.7995  177.036   8.0031 3.334930 10.50154     ? 
1 1 1   16    2   25 o   97.925   5.8410   64.150   7.6347  ?    59.020   10.203   70.678   11.509   93.524   8.1335  102.325   8.3854 -8.800964 11.68204     ? 
1 1 1   16    2   26 o  145.438   6.5040  141.309   12.410  ?   151.217   20.011  135.118   15.818  149.421   9.9848  141.454   8.3372 7.967087 13.00795     ? 
1 1 1   16    2   27 o   93.105   6.7050   59.028   7.9449  ?    57.734   13.491   59.715   9.8303   92.169   10.913   94.042   7.7933 -1.872887 13.40993     ? 
1 1 1   16    2   28 o   80.297   7.1294   42.785   7.2825  ?    40.768   8.8846   46.915   12.713   77.619   8.5339   82.974   11.423 -5.354622 14.25887     ? 
1 1 1   16    2   29 o   89.010   7.0408   54.871   7.8284  ?    56.839   9.5787   50.912   13.585   91.687   7.7889   86.333   11.731 5.354050 14.08164     ? 
1 1 1   16    2   30 o   97.682   5.5176   64.541   7.2144  ?    70.393   10.362   59.036   10.050  102.002   7.5741   93.362   8.0256 8.639778 11.03524     ? 
1 1 1   16    2   31 o   53.852   8.1918   21.384   5.9224  ?    11.895   8.7583   29.377   8.0388   41.984   13.611   65.721   9.1194 -23.73672 16.38370     ? 
1 1 1   16    2   32 o  135.655   5.4227  124.766   9.7983  ?   125.617   14.771  124.096   13.094  135.978   8.0986  135.332   7.2135 0.6458282 10.84538     ? 
1 1 1   16    2   33 o  159.817   5.3443  173.512   11.369  ?   172.779   17.146  174.087   15.187  159.391   8.0199  160.242   7.0659 -0.8512726 10.68859     ? 
1 1 1   16    2   34 o   39.107   8.4436   10.689   4.8365  ?    10.237   6.7433   11.167   6.9408   38.368   11.882   39.846   12.000 -1.477409 16.88725     ? 
1 1 1   16    2   35 o   43.720   8.7220   13.870   5.3822  ?    15.859   7.1527   11.275   8.1717   46.919   11.463   40.521   13.148 6.398769 17.44394     ? 
1 1 1   16    2   36 o   94.078   5.9453   60.068   7.4658  ?    54.123   10.000   67.552   11.221   88.875   8.3891   99.281   8.4266 -10.40588 11.89054     ? 
1 1 1   16    2   37 o   51.024   7.7813   18.659   5.3053  ?    24.154   7.5038   13.168   7.5018   59.232   9.4449   42.817   12.369 16.41566 15.56253     ? 
1 1 1   16    2   38 o   33.860   8.0908   6.4506   4.8040  ?    0.7436   6.6949   12.508   6.8973   26.131   11.061   41.590   11.811 -15.45874 16.18165     ? 
1 1 1   16    2   39 o  144.246   5.5664  143.889   10.645  ?   147.886   14.154  138.683   16.153  146.876   7.1846  141.617   8.5041 5.258575 11.13271     ? 
1 1 1   16    2   40 o   41.412   9.0858   12.561   5.5776  ?    10.883   8.6772   13.742   7.2810   39.647   13.565   43.178   12.091 -3.530308 18.17166     ? 
1 1 1   16    2   41 o   42.751   9.3763   13.608   5.8535  ?    13.311   9.4233   13.795   7.4693   42.561   14.135   42.940   12.324 -0.3790512 18.75266     ? 
1 1 1   16    2   42 o   33.567   8.8286   6.9678   5.3583  ?    8.6719   6.9123   4.4020   8.4820   35.322   12.107   31.812   12.853 3.510582 17.65711     ? 
1 1 1   16    2   43 f   71.795   7.2578   36.654   6.9743  ?    35.165   9.4962   38.398   10.276   70.296   10.071   73.294   10.453 -2.997223 14.51560     ? 
1 1 1   16    2   44 o   26.957   8.1275   1.1691   5.1963  ?   -0.0578   7.4750   2.3164   7.2285   26.071   11.366   27.842   11.620 -1.770994 16.25493     ? 
1 1 1   16    2   45 o   85.955   13.658   66.417   15.532  ?    55.147   24.427   74.067   20.125   75.249   22.478   96.661   15.522 -21.41251 27.31692     ? 
1 1 1   16    2   46 o   25.947   8.1176  -3.3727   5.8409  ?   -9.8295   7.7734   4.9998   8.8518   20.147   9.7040   31.746   13.016 -11.59895 16.23513     ? 
1 1 1   16    2   47 o   35.427   9.4862   8.8877   6.1262  ?    7.8383   8.0450   10.336   9.4513   33.705   12.838   37.149   13.969 -3.443432 18.97231     ? 
1 1 1   16    2   48 o   56.748   10.461   27.569   7.6173  ?    25.329   9.1723   32.545   13.674   55.132   12.669   58.363   16.650 -3.230999 20.92239     ? 
1 1 1   16    2   49 o   31.809   8.5665   5.9317   5.8299  ?    12.996   7.7485  -3.2844   8.8503   39.022   12.810   24.596   11.377 14.42672 17.13298     ? 
1 1 1   16    3    0 o  514.838   10.012  1782.55   65.005   0.0000  1776.37   79.497  1795.03  112.927  513.881   11.547  515.795   16.360 0.000000 0.000000  1.00 
1 1 1   16    3    1 o  144.922   5.1306  141.407   9.8803  200.300  144.006   13.175  138.067   14.936  146.460   6.7067  143.383   7.7660 3.077026 10.26118  0.93 
1 1 1   16    3    2 o  636.262   6.6541  2726.19   55.022  187.900  2743.62   69.793  2697.57   89.438  639.118   8.1415  633.405   10.527 5.713318 13.30819  0.98 
1 1 1   16    3    3 o  285.137   4.8377  545.877   18.501  126.000  543.708   26.245  548.019   26.084  284.572   6.8760  285.701   6.8068 -1.129242 9.675367  0.94 
1 1 1   16    3    4 o  486.074   6.0816  1588.67   39.268   75.400  1596.72   52.113  1578.09   59.728  487.562   7.9688  484.586   9.1893 2.975830 12.16325  0.97 
1 1 1   16    3    5 o  335.678   5.0010  756.610   22.516   38.300  762.166   31.938  751.120   31.749  336.903   7.0676  334.452   7.0773 2.450989 10.00195  0.77 
1 1 1   16    3    6 o  509.083   6.2267  1745.30   42.106   26.300  1769.40   56.009  1713.98   63.854  513.208   8.1366  504.959   9.4278 8.248535 12.45337  0.96 
1 1 1   16    3    7 o  637.987   6.9925  2740.98   59.196  192.400  2707.26   90.284  2766.40   78.401  634.417   10.610  641.558   9.1109 -7.141174 13.98494  0.97 
1 1 1   16    3    8 o  167.338   5.5416  188.469   12.413  247.000  177.963   17.756  198.512   17.361  162.757   8.1335  171.919   7.5290 -9.161407 11.08329  0.46 
1 1 1   16    3    9 o  352.967   5.4892  834.932   25.705  311.200  849.557   39.524  824.211   33.839  355.602   8.2864  350.333   7.2014 5.268829 10.97840  0.96 
1 1 1   16    3   10 o  305.053   5.3545  628.367   21.669  300.100  650.044   28.889  600.482   32.766  311.138   6.9224  298.968   8.1709 12.16965 10.70902  0.96 
1 1 1   16    3   11 o  497.137   6.1597  1654.37   40.666  192.800  1615.90   53.573  1706.68   62.467  490.410   8.1445  503.864   9.2430 -13.45355 12.31934  0.98 
1 1 1   16    3   12 o  335.630   5.8226  757.092   26.211  359.300  759.179   36.909  754.969   37.229  336.101   8.1872  335.160   8.2814 0.9414063 11.64521  0.95 
1 1 1   16    3   13 o  165.866   5.2787  185.691   11.576  204.900  190.137   15.246  179.636   17.789  168.249   6.7558  163.482   8.1128 4.767380 10.55735  0.83 
1 1 1   16    3   14 f  344.632   6.5805  803.284   29.776   86.200  821.541   38.606  776.478   46.779  349.601   8.2331  339.663   10.268 9.937927 13.16104  0.89 
1 1 1   16    3   15 o  223.322   5.5650  335.312   16.661   16.500  346.443   23.522  324.103   23.604  227.052   7.7236  219.592   8.0138 7.459778 11.12992  0.85 
1 1 1   16    3   16 o  360.706   5.9409  874.921   28.743  144.900  878.946   40.637  870.891   40.660  361.539   8.3799  359.874   8.4235 1.665314 11.88183  0.97 
1 1 1   16    3   17 o  262.301   5.2447  459.215   18.283  274.800  439.702   24.059  485.886   28.127  255.785   7.0124  268.816   7.8009 -13.03099 10.48943  0.90 
1 1 1   16    3   18 o  203.278   5.1913  277.445   14.011  302.000  275.386   18.512  280.206   21.439  202.430   6.8178  204.127   7.8304 -1.696548 10.38255  0.41 
1 1 1   16    3   19 o  192.891   5.1974  248.826   13.320  ?   240.874   17.544  259.646   20.466  189.302   6.9096  196.481   7.7659 -7.179199 10.39485     ? 
1 1 1   16    3   20 o  187.008   5.1729  234.574   12.861  ?   230.444   17.023  240.068   19.631  185.128   6.8553  188.887   7.7486 -3.758301 10.34583     ? 
1 1 1   16    3   21 o  244.906   5.2002  402.862   16.920  ?   398.393   22.380  408.826   25.851  243.377   6.8558  246.436   7.8208 -3.058670 10.40036     ? 
1 1 1   16    3   22 o  287.669   5.3319  557.138   20.356  ?   557.476   26.909  556.686   31.122  287.850   6.9697  287.489   8.0710 0.3615723 10.66385     ? 
1 1 1   16    3   23 o  180.930   5.8262  217.260   13.441  ?   210.168   16.485  231.329   23.218  176.718   6.9546  185.142   9.3495 -8.423828 11.65246     ? 
1 1 1   16    3   24 o  182.786   5.1762  224.280   12.591  ?   231.117   19.162  219.085   16.703  185.185   7.7146  180.388   6.9034 4.797195 10.35240     ? 
1 1 1   16    3   25 o  208.461   6.2503  295.176   17.024  ?   286.353   27.133  300.904   21.863  205.696   9.8344  211.226   7.7168 -5.529541 12.50061     ? 
1 1 1   16    3   26 o  162.928   5.4209  182.106   11.589  ?   161.856   17.748  197.159   15.301  154.781   8.5486  171.075   6.6683 -16.29416 10.84179     ? 
1 1 1   16    3   27 o  153.237   5.6359  158.433   11.574  ?   167.543   16.682  149.977   16.073  157.489   7.8970  148.984   8.0430 8.504745 11.27175     ? 
1 1 1   16    3   28 o  137.550   5.0601  127.691   9.3345  ?   127.396   13.095  127.995   13.310  137.394   7.1056  137.705   7.2060 -0.3105469 10.12013     ? 
1 1 1   16    3   29 o  108.861   6.1797   80.455   9.0073  ?    84.590   12.616   76.155   12.865  111.760   8.4158  105.962   9.0516 5.798889 12.35947     ? 
1 1 1   16    3   30 o   70.279   7.2824   35.499   6.4001  ?    27.074   9.6955   42.005   8.5202   61.817   12.127   78.741   8.0672 -16.92335 14.56479     ? 
1 1 1   16    3   31 o  154.001   4.9599  160.378   10.242  ?   166.001   14.605  154.937   14.367  156.669   6.9501  151.334   7.0781 5.334412 9.919841     ? 
1 1 1   16    3   32 o   47.055   7.8426   15.768   4.9089  ?    19.351   7.0634   12.421   6.8269   52.263   10.441   41.846   11.705 10.41785 15.68521     ? 
1 1 1   16    3   33 o   40.801   8.2596   11.699   5.1359  ?    5.1389   7.5786   17.269   6.9842   32.421   12.434   49.182   10.876 -16.76066 16.51913     ? 
1 1 1   16    3   34 o   32.746   7.8053   4.6044   4.7030  ?    13.015   6.9953  -2.3322   6.3530   42.639   11.821   22.854   10.196 19.78446 15.61055     ? 
1 1 1   16    3   35 o   88.442   6.1431   53.295   7.2491  ?    51.458   9.6979   55.622   10.913   86.793   8.3305   90.092   9.0307 -3.299355 12.28620     ? 
1 1 1   16    3   36 o   26.470   7.5241   1.3218   4.4072  ?    5.6435   6.0381  -3.6060   6.4476   30.958   11.249   21.982   9.9958 8.975979 15.04821     ? 
1 1 1   16    3   37 o   69.631   6.7941   33.435   6.3084  ?    33.637   8.4953   33.188   9.4187   69.970   9.0519   69.292   10.134 0.6779633 13.58812     ? 
1 1 1   16    3   38 o   24.847   7.6184  -1.4674   4.7351  ?   -4.2940   6.2304   2.3977   7.2855   20.969   9.6440   28.726   11.796 -7.756931 15.23690     ? 
1 1 1   16    3   39 o   44.982   8.4947   14.921   5.2249  ?    15.609   7.4389   14.251   7.3404   45.983   11.951   43.981   12.075 2.002014 16.98943     ? 
1 1 1   16    3   40 o   76.615   6.9909   40.544   7.0954  ?    44.972   11.126   37.508   9.2118   79.920   10.379   73.310   9.3682 6.610229 13.98174     ? 
1 1 1   16    3   41 o   88.481   6.6454   54.443   7.7856  ?    59.491   12.207   50.981   10.109   91.647   9.9300   85.314   8.8340 6.333832 13.29075     ? 
1 1 1   16    3   42 o   29.537   8.4846   3.0557   5.4883  ?    6.5956   6.6829  -4.2779   9.6190   32.354   11.822   26.721   12.173 5.633158 16.96922     ? 
1 1 1   16    3   43 o   25.906   7.9758  -0.2937   5.2222  ?    2.2815   6.4930  -5.0108   8.7877   26.910   11.104   24.901   11.453 2.009706 15.95169     ? 
1 1 1   16    3   44 o   65.059   7.9423   31.276   6.7707  ?    32.432   10.002   30.298   9.1987   65.530   11.814   64.588   10.618 0.9420166 15.88463     ? 
1 1 1   16    3   45 o   76.791   7.2125   41.989   7.3672  ?    48.942   11.311   36.866   9.7089   82.187   10.261   71.394   10.139 10.79288 14.42500     ? 
1 1 1   16    3   46 o   54.956   8.4715   23.900   6.0779  ?    26.714   8.6012   21.094   8.5898   58.703   11.334   51.208   12.594 7.495220 16.94293     ? 
1 1 1   16    3   47 o   38.412   9.2336   10.725   5.8540  ?    17.351   9.0645   5.9848   7.6674   45.494   13.716   31.330   12.365 14.16332 18.46711     ? 
1 1 1   16    3   48 o   37.972   8.7326   11.415   5.5684  ?    4.9419   7.9690   17.590   7.7841   30.030   12.335   45.913   12.364 -15.88284 17.46526     ? 
1 1 1   16    3   49 o   39.852   9.6170   14.130   6.2346  ?    15.787   8.3847   12.081   9.3240   42.240   13.277   37.464   13.916 4.776390 19.23397     ? 
1 1 1   16    4    0 o  267.909   6.7864  483.795   24.313  180.000  479.615   34.529  487.905   34.241  266.745   9.6798  269.073   9.5144 -0.000000 0.000000  0.75 
1 1 1   16    4    1 f  205.710   4.6776  284.108   12.903  311.400  292.955   18.312  275.385   18.183  208.893   6.5357  202.527   6.6937 6.366287 9.355243  0.19 
1 1 1   16    4    2 o  243.835   4.9406  404.530   15.615  111.900  421.474   19.926  377.562   25.138  250.581   5.9285  237.089   7.9050 13.49286 9.881124  0.92 
1 1 1   16    4    3 o  414.733   5.3004  1155.20   29.484   17.200  1148.65   41.771  1161.70   41.623  413.559   7.5304  415.907   7.4612 -2.347961 10.60077  0.98 
1 1 1   16    4    4 o  118.185   5.9788   94.030   9.0829   23.600   94.498   11.344   93.196   15.161  118.626   7.1296  117.744   9.5997 0.8822708 11.95763  0.69 
1 1 1   16    4    5 o  492.347   6.1308  1631.06   40.085  244.400  1644.66   53.199  1613.19   60.969  494.795   8.0159  489.899   9.2785 4.896240 12.26153  0.97 
1 1 1   16    4    6 o  447.646   5.8735  1337.74   34.937   90.300  1286.95   45.985  1407.07   53.731  437.706   7.8327  457.586   8.7545 -19.87943 11.74700  0.96 
1 1 1   16    4    7 o  542.310   7.2842  1988.63   50.038  110.600  2011.13   61.575  1944.87   85.861  547.106   8.3910  537.515   11.909 9.590942 14.56830  0.95 
1 1 1   16    4    8 o  329.409   5.3961  728.968   23.632  276.700  729.948   31.418  727.692   35.862  329.697   7.1046  329.122   8.1237 0.5758057 10.79212  0.95 
1 1 1   16    4    9 o  268.389   42.633  523.176  126.793  357.400  560.850  283.514  513.758  141.759  265.301   75.860  271.476   38.931 -6.175140 85.26673  0.95 
1 1 1   16    4   10 o  306.139   5.3732  635.089   21.740  189.000  593.341   33.096  666.777   28.834  297.164   8.3033  315.113   6.8219 -17.94946 10.74632  0.93 
1 1 1   16    4   11 o  230.435   4.7642  356.541   14.715  210.300  375.078   20.982  338.597   20.643  236.334   6.6189  224.537   6.8543 11.79776 9.528424  0.92 
1 1 1   16    4   12 o  347.337   5.8626  810.838   27.311   70.100  803.676   38.360  818.199   38.892  345.784   8.2709  348.890   8.3109 -3.106384 11.72511  0.91 
1 1 1   16    4   13 o  294.980   5.6830  584.741   22.483   5.2000  576.163   31.577  593.562   32.020  292.786   8.0406  297.174   8.0332 -4.388367 11.36594  0.95 
1 1 1   16    4   14 o  444.567   6.6943  1330.48   37.687  295.900  1332.55   46.247  1326.39   65.023  445.303   7.7429  443.831   10.923 1.472473 13.38859  0.97 
1 1 1   16    4   15 o  449.548   5.9324  1359.60   35.419  181.000  1352.62   53.933  1364.90   46.967  448.452   8.9663  450.644   7.7703 -2.192078 11.86476  0.94 
1 1 1   16    4   16 o  328.232   5.4427  726.040   23.704  291.600  711.954   36.092  736.723   31.432  325.365   8.2703  331.100   7.0777 -5.735382 10.88540  0.97 
1 1 1   16    4   17 f  123.769   5.5734  104.487   9.1015  198.400   92.787   13.683  113.772   12.189  117.429   8.6872  130.108   6.9846 -12.67952 11.14686  0.66 
1 1 1   16    4   18 o  426.581   5.8449  1223.71   33.103  118.200  1227.46   50.577  1220.91   43.784  427.059   8.8297  426.104   7.6609 0.9552917 11.68983  0.94 
1 1 1   16    4   19 o  186.177   5.5208  233.199   13.784  ?   228.206   19.487  238.198   19.500  184.177   7.8885  188.178   7.7258 -4.000671 11.04152     ? 
1 1 1   16    4   20 o   41.335   8.7136   11.834   5.2373  ?    13.670   6.8531   9.2552   8.1205   44.163   11.468   38.506   13.123 5.657436 17.42728     ? 
1 1 1   16    4   21 o  198.247   5.2191  263.539   13.733  ?   258.125   18.073  270.936   21.126  195.892   6.8784  200.603   7.8514 -4.711105 10.43828     ? 
1 1 1   16    4   22 o  222.257   5.8993  331.817   16.602  ?   329.710   20.332  336.032   28.757  221.373   6.8475  223.141   9.6083 -1.767883 11.79863     ? 
1 1 1   16    4   23 o  255.324   4.8721  438.751   16.685  ?   441.040   23.642  436.479   23.551  255.989   6.8857  254.660   6.8948 1.328430 9.744287     ? 
1 1 1   16    4   24 o  227.826   5.2605  347.937   15.916  ?   362.610   24.493  337.211   20.941  231.895   7.8746  223.756   6.9773 8.138519 10.52104     ? 
1 1 1   16    4   25 o  240.033   5.6100  388.852   18.053  ?   384.500   25.842  393.001   25.231  238.695   8.0717  241.370   7.7935 -2.675323 11.22007     ? 
1 1 1   16    4   26 o  215.407   5.5531  313.058   16.036  ?   327.831   22.918  298.888   22.445  220.401   7.7523  210.413   7.9529 9.988434 11.10614     ? 
1 1 1   16    4   27 o  161.956   5.2719  175.442   11.339  ?   188.337   17.537  166.180   14.863  166.967   7.8308  156.946   7.0604 10.02180 10.54378     ? 
1 1 1   16    4   28 o   92.305   6.0446   58.277   7.3502  ?    54.076   11.280   61.377   9.6897   89.292   9.4185   95.317   7.5790 -6.024925 12.08919     ? 
1 1 1   16    4   29 o   84.473   6.9308   49.213   7.7129  ?    58.665   10.784   39.313   11.036   93.026   8.6424   75.920   10.838 17.10658 13.86168     ? 
1 1 1   16    4   30 o  339.823   5.5872  784.324   25.175  ?   796.811   33.339  767.756   38.401  343.249   7.2412  336.397   8.5108 6.851440 11.17448     ? 
1 1 1   16    4   31 o  142.318   5.6969  137.489   10.869  ?   132.527   15.373  142.450   15.370  139.718   8.2032  144.917   7.9075 -5.198624 11.39387     ? 
1 1 1   16    4   32 o   57.524   7.2190   23.055   5.4453  ?    22.076   7.7964   23.987   7.6085   55.807   10.806   59.242   9.5752 -3.434944 14.43799     ? 
1 1 1   16    4   33 o   51.527   7.8294   18.999   5.2512  ?    20.324   7.3737   17.636   7.4800   53.469   10.656   49.585   11.474 3.883232 15.65884     ? 
1 1 1   16    4   34 f   33.857   7.8440   6.1113   4.9374  ?   -3.1480   7.3971   13.551   6.6308   24.273   10.903   43.442   11.280 -19.16884 15.68799     ? 
1 1 1   16    4   35 o  117.317   5.3726   93.852   8.4275  ?   103.367   12.015   84.638   11.824  123.253   7.2676  111.381   7.9148 11.87244 10.74530     ? 
1 1 1   16    4   36 o   54.838   8.2478   21.899   5.8305  ?    22.926   7.7145   20.531   8.9039   56.667   10.538   53.010   12.691 3.657032 16.49561     ? 
1 1 1   16    4   37 f   68.192   7.3564   33.113   6.4398  ?    36.254   8.6309   29.169   9.6723   72.660   8.8560   63.725   11.749 8.934376 14.71274     ? 
1 1 1   16    4   38 o  139.780   6.1914  133.245   11.114  ?   129.348   13.767  140.535   18.829  137.423   7.4692  142.137   9.8765 -4.714340 12.38282     ? 
1 1 1   16    4   39 o   76.991   6.2993   41.145   6.5050  ?    40.918   9.1750   41.375   9.2241   76.776   8.9095   77.205   8.9075 -0.4286728 12.59853     ? 
1 1 1   16    4   40 o   39.794   8.9970   11.585   5.4925  ?    8.3777   8.8773   13.574   6.9913   36.729   13.592   42.858   11.792 -6.128883 17.99394     ? 
1 1 1   16    4   41 o   55.894   8.5701   25.155   6.4480  ?    13.135   9.9534   33.847   8.4643   42.405   14.528   69.383   9.0952 -26.97880 17.14022     ? 
1 1 1   16    4   42 o   66.143   7.8541   32.202   6.6792  ?    34.523   8.9009   29.210   10.105   69.945   9.4876   62.341   12.519 7.604004 15.70826     ? 
1 1 1   16    4   43 o   35.435   9.1246   8.3506   5.6528  ?    9.6779   7.5170   6.6229   8.5760   36.861   12.625   34.009   13.177 2.852238 18.24919     ? 
1 1 1   16    4   44 o   44.000   9.1167   14.664   5.7568  ?    18.539   8.6736   11.613   7.6963   48.709   13.024   39.291   12.761 9.417923 18.23348     ? 
1 1 1   16    4   45 o   35.028   11.277  -8.6011   11.986  ?  -22.0909   15.836   9.4888   18.338   27.274   13.302   42.782   18.215 -15.50812 22.55478     ? 
1 1 1   16    4   46 o   37.879   8.9482   11.150   5.3975  ?    13.614   7.7675   8.8496   7.5057   41.074   12.758   34.684   12.551 6.390526 17.89642     ? 
1 1 1   16    4   47 o   35.278   8.8894   8.1888   5.5414  ?    15.079   8.5549   3.2079   7.2735   42.569   13.416   27.987   11.666 14.58238 17.77881     ? 
1 1 1   16    4   48 o   22.643   7.3325  -3.6533   4.9816  ?    0.9321   7.7613  -6.8658   6.4964   26.274   11.515   19.013   9.0813 7.261215 14.66501     ? 
1 1 1   16    4   49 o   34.860   9.1376   8.7254   6.4011  ?    16.919   8.9335   0.0803   9.1764   42.983   13.727   26.738   12.065 16.24495 18.27520     ? 
1 1 1   16    5    0 o  285.056   8.2191  536.978   29.785  180.000  512.564   36.473  585.855   51.606  275.751   9.8900  294.360   13.130 -0.000000 0.000000  1.00 
1 1 1   16    5    1 o  406.810   5.7129  1116.93   30.825  103.100  1074.91   46.752  1149.25   40.998  399.952   8.7149  413.667   7.3891 -13.71487 11.42579  0.90 
1 1 1   16    5    2 o  345.081   5.7753  800.027   26.731  140.600  795.281   37.846  804.751   37.759  344.058   8.2010  346.105   8.1338 -2.047333 11.55052  0.96 
1 1 1   16    5    3 o  238.785   5.6911  376.842   17.240  246.200  401.947   30.116  364.604   21.026  244.543   9.1815  233.026   6.7272 11.51720 11.38224  0.88 
1 1 1   16    5    4 o  132.802   5.2553  117.669   9.2214  113.100  122.871   14.472  114.113   11.965  135.242   7.9782  130.362   6.8426 4.880188 10.51062  0.87 
1 1 1   16    5    5 o  146.117   4.7862  143.364   9.3749  314.300  143.146   13.481  143.568   13.046  146.006   6.8839  146.227   6.6515 -0.2213440 9.572351  0.76 
1 1 1   16    5    6 o  183.126   4.7159  225.284   11.577  129.800  220.416   16.542  229.957   16.207  181.181   6.8069  185.070   6.5288 -3.888916 9.431789  0.94 
1 1 1   16    5    7 o  148.987   4.8116  149.055   9.6092  251.700  148.714   13.830  149.373   13.361  148.819   6.9283  149.155   6.6786 -0.3359985 9.623187  0.71 
1 1 1   16    5    8 o  795.309   7.4091  4254.15   79.036   16.900  4261.79  111.967  4246.55  111.580  796.019   10.487  794.599   10.469 1.420715 14.81814  0.98 
1 1 1   16    5    9 o  311.261   4.9427  650.912   20.615  222.500  615.632   29.075  686.579   29.234  302.765   7.1597  319.757   6.8163 -16.99139 9.885492  0.94 
1 1 1   16    5   10 o  284.784   5.6219  545.237   21.462  222.100  527.656   30.483  562.520   30.223  280.218   8.1104  289.350   7.7874 -9.131836 11.24374  0.93 
1 1 1   16    5   11 o  374.666   5.5957  945.622   27.776   12.600  928.419   42.547  958.400   36.669  371.626   8.5357  377.705   7.2380 -6.079132 11.19138  0.95 
1 1 1   16    5   12 o   97.077   5.5297   63.840   7.1296  339.600   73.233   10.005   54.149   10.162  104.408   7.1443   89.747   8.4421 14.66006 11.05940  0.88 
1 1 1   16    5   13 o  324.558   5.4107  708.580   23.298  156.200  712.981   30.815  702.707   35.597  325.784   7.0518  323.332   8.2081 2.451508 10.82131  0.90 
1 1 1   16    5   14 o  228.567   5.2629  354.979   15.874  290.300  377.055   21.064  325.959   24.151  236.930   6.6283  220.204   8.1768 16.72614 10.52584  0.91 
1 1 1   16    5   15 o  144.240   7.4122  140.105   14.339  251.400  138.182   20.096  142.100   20.465  143.233   10.460  145.247   10.505 -2.014221 14.82434  0.90 
1 1 1   16    5   16 o   86.195   5.9677   49.375   6.8548  305.300   42.870   9.1649   57.634   10.327   79.825   8.5597   92.564   8.3178 -12.73891 11.93544  0.24 
1 1 1   16    5   17 o   39.080   8.5818   9.9132   5.0617  190.300   6.8973   6.9088   13.408   7.4371   34.236   12.081   43.924   12.192 -9.688881 17.16356  0.81 
1 1 1   16    5   18 o  292.449   5.6711  575.413   22.243  ?   565.444   31.489  585.340   31.423  289.912   8.0978  294.986   7.9418 -5.074066 11.34225     ? 
1 1 1   16    5   19 o  154.100   6.2262  160.482   12.637  ?   162.925   16.458  156.973   19.726  155.599   7.8858  152.602   9.6372 2.997116 12.45235     ? 
1 1 1   16    5   20 o  176.324   5.9228  211.614   13.191  ?   216.193   16.233  202.712   22.634  179.294   6.7499  173.354   9.7342 5.940689 11.84556     ? 
1 1 1   16    5   21 o  105.994   7.0417   81.428   8.9686  ?    90.705   10.925   62.259   15.705  116.109   7.0153   95.880   12.212 20.22879 14.08334     ? 
1 1 1   16    5   22 f  224.132   5.5740  338.351   16.753  ?   347.969   23.821  328.936   23.567  227.292   7.8134  220.972   7.9515 6.320328 11.14794     ? 
1 1 1   16    5   23 o  318.207   5.4552  681.674   23.018  ?   686.384   35.374  678.216   30.313  319.049   8.2661  317.366   7.1209 1.682343 10.91038     ? 
1 1 1   16    5   24 o  112.585   6.0939   86.598   9.0890  ?    73.501   13.146   98.592   12.580  104.261   9.4005  120.910   7.7571 -16.64878 12.18775     ? 
1 1 1   16    5   25 o  458.091   6.4459  1418.90   39.605  ?   1432.17   56.171  1405.77   55.851  460.228   9.0994  455.953   9.1323 4.275116 12.89184     ? 
1 1 1   16    5   26 o   49.788   8.0893   17.647   5.2997  ?    19.782   7.3139   15.287   7.6902   53.060   10.647   46.516   12.181 6.544086 16.17854     ? 
1 1 1   16    5   27 o  151.800   5.3081  156.609   10.672  ?   148.679   16.200  162.689   14.185  148.290   8.1447  155.309   6.8094 -7.018417 10.61621     ? 
1 1 1   16    5   28 f  185.808   6.1841  233.476   15.100  ?   235.924   23.925  231.855   19.468  186.433   9.5678  185.183   7.8377 1.249359 12.36820     ? 
1 1 1   16    5   29 o   28.320   7.9996   2.7191   4.6376  ?    0.7621   6.9409   4.2973   6.2332   26.924   11.321   29.717   11.305 -2.792988 15.99910     ? 
1 1 1   16    5   30 o   52.056   7.9023   21.047   5.7465  ?    31.749   7.5801   6.5848   8.8118   68.417   8.2602   35.696   13.474 32.72112 15.80456     ? 
1 1 1   16    5   31 o  149.996   4.9646  152.319   9.9868  ?   155.748   14.171  148.937   14.076  151.684   6.9654  148.308   7.0761 3.375946 9.929123     ? 
1 1 1   16    5   32 o   54.533   7.7092   21.027   5.5073  ?    23.044   7.5171   18.690   8.0915   58.042   9.6558   51.025   12.021 7.016178 15.41844     ? 
1 1 1   16    5   33 o   89.115   5.7429   54.267   6.7915  ?    64.466   9.7470   44.643   9.4683   97.387   7.4619   80.843   8.7318 16.54359 11.48583     ? 
1 1 1   16    5   34 o  103.384   5.4400   72.846   7.5355  ?    69.305   10.689   76.345   10.625  100.841   7.9029  105.928   7.4779 -5.086411 10.88001     ? 
1 1 1   16    5   35 o  135.727   5.5542  127.339   9.9446  ?   115.324   15.051  136.648   13.248  129.717   8.6506  141.737   6.9687 -12.01939 11.10837     ? 
1 1 1   16    5   36 o   30.395   8.0051   5.0663   4.3759  ?    4.4036   6.1536   5.7443   6.2239   29.460   11.226   31.330   11.415 -1.870392 16.01016     ? 
1 1 1   16    5   37 o  150.408   6.2113  155.115   11.864  ?   154.317   14.594  156.670   20.372  150.427   7.2333  150.390   10.099 0.3746033E-01 12.42250     ? 
1 1 1   16    5   38 o  168.193   5.4731  193.970   12.227  ?   191.830   16.167  196.830   18.688  167.378   7.2014  169.007   8.2438 -1.628784 10.94630     ? 
1 1 1   16    5   39 o   83.483   6.9193   48.325   7.7135  ?    54.895   11.473   42.906   10.420   88.666   9.6473   78.299   9.9216 10.36689 13.83860     ? 
1 1 1   16    5   40 o   94.877   6.5623   65.010   8.0035  ?    54.246   12.579   72.331   10.374   87.391   10.731  102.364   7.5558 -14.97234 13.12461     ? 
1 1 1   16    5   41 o   32.304   8.9296   5.4198   5.5773  ?    6.3532   8.4029   4.6848   7.4566   33.726   13.050   30.881   12.192 2.845505 17.85917     ? 
1 1 1   16    5   42 o   48.173   8.6570   17.516   5.6053  ?    17.467   7.9418   17.565   7.9125   48.097   12.271   48.248   12.215 -0.1506233 17.31401     ? 
1 1 1   16    5   43 o   37.623   8.1056   7.9188   5.8976  ?    20.169   7.9995  -6.6681   8.7291   51.513   11.828   23.734   11.086 27.77894 16.21112     ? 
1 1 1   16    5   44 o   15.136   5.2158  -8.2988   3.4248  ?   -7.3728   4.8744  -9.2016   4.8129   15.681   7.5852   14.590   7.1613 1.090528 10.43159     ? 
1 1 1   16    5   45 o   34.806   8.5443   8.4391   5.0572  ?    4.8825   7.2197   11.865   7.0859   30.296   11.985   39.317   12.181 -9.020468 17.08866     ? 
1 1 1   16    5   46 o   31.144   8.5155   6.0449   5.1127  ?    4.1759   7.3480   7.7990   7.1184   29.171   11.898   33.117   12.186 -3.946804 17.03096     ? 
1 1 1   16    5   47 o   36.419   8.7543   9.2143   5.4993  ?    16.924   8.3208   3.2345   7.3279   44.909   13.042   27.929   11.682 16.98092 17.50855     ? 
1 1 1   16    5   48 o   16.860   5.8752 -11.8574   4.6049  ?  -11.3036   7.1232 -12.2550   6.0358   18.066   8.8349   15.655   7.7469 2.411945 11.75032     ? 
1 1 1   16    5   49 o   20.056   6.7081  -5.1687   4.7710  ?   -4.1439   6.8866  -6.1145   6.6160   20.845   9.7723   19.267   9.1923 1.577639 13.41627     ? 
1 1 1   16    6    0 o   97.321   7.7228   66.315   9.6363   0.0000   57.453   13.634   75.160   13.621   90.239   11.828  104.404   9.9335 -0.000000 0.000000  0.94 
1 1 1   16    6    1 o  508.193   5.7335  1735.01   39.081  330.500  1722.73   55.206  1747.33   55.332  506.390   8.1278  509.997   8.0888 -3.606903 11.46691  0.97 
1 1 1   16    6    2 o  195.310   4.7865  254.100   12.232  342.700  247.232   15.565  265.192   19.780  191.910   6.0468  198.710   7.4214 -6.800323 9.572927  0.73 
1 1 1   16    6    3 o  139.844   4.8323  131.061   9.0343  350.400  146.589   13.075  116.876   12.497  147.760   6.5974  131.927   7.0624 15.83336 9.664534  0.90 
1 1 1   16    6    4 o  570.541   6.5469  2186.07   49.575  212.900  2200.56   75.921  2175.31   65.456  572.097   9.8939  568.985   8.5767 3.112732 13.09387  0.97 
1 1 1   16    6    5 o  363.151   5.0968  885.598   24.825  180.400  889.236   35.287  882.034   34.932  363.888   7.2298  362.414   7.1861 1.473572 10.19360  0.96 
1 1 1   16    6    6 o  401.221   5.2535  1081.23   28.270   48.500  1071.67   40.101  1090.68   39.860  399.453   7.4845  402.988   7.3743 -3.534790 10.50702  0.98 
1 1 1   16    6    7 o  396.413   5.6430  1055.06   29.675  263.200  1059.94   45.509  1051.45   39.140  397.161   8.5430  395.666   7.3750 1.494568 11.28599  0.89 
1 1 1   16    6    8 o  157.110   5.7112  163.528   11.386  313.700  172.959   19.842  158.897   13.903  160.395   9.2231  153.825   6.7385 6.570496 11.42249  0.78 
1 1 1   16    6    9 o  284.981   6.2379  547.959   23.320   95.200  536.400   36.858  555.674   30.114  282.390   9.7309  287.572   7.8073 -5.181335 12.47578  0.92 
1 1 1   16    6   10 o  341.420   6.1705  788.453   26.610   54.800  769.593   45.899  798.001   32.658  338.177   10.119  344.663   7.0644 -6.485199 12.34091  0.94 
1 1 1   16    6   11 o  403.055   8.2857  1087.51   35.842  296.400  1106.39   80.380  1082.82   40.043  404.668   14.809  401.443   7.4367 3.225250 16.57142  0.95 
1 1 1   16    6   12 o  101.756   5.6910   69.133   7.6982  337.100   72.908   11.823   66.354   10.143  104.140   8.4639   99.372   7.6100 4.767677 11.38200  0.71 
1 1 1   16    6   13 o  379.237   5.1935  966.361   26.418  313.300  962.094   37.365  970.626   37.355  378.399   7.3619  380.076   7.3275 -1.677582 10.38705  0.98 
1 1 1   16    6   14 f  429.814   6.2580  1242.72   36.078  169.200  1242.17   50.982  1243.28   51.062  429.719   8.8451  429.910   8.8551 -0.1907959 12.51595  0.93 
1 1 1   16    6   15 o  375.770   5.6287  949.707   28.054  359.900  950.636   37.027  948.455   42.984  376.062   7.3407  375.478   8.5349 0.5835876 11.25744  0.97 
1 1 1   16    6   16 o  130.545   5.0301  114.743   8.7766   29.800  126.582   12.468  103.113   12.357  137.245   6.7728  123.845   7.4389 13.40057 10.06024  0.64 
1 1 1   16    6   17 o  579.029   6.1682  2256.22   47.901   57.400  2301.09   68.113  2212.32   67.377  584.734   8.6845  573.325   8.7617 11.40833 12.33644  0.98 
1 1 1   16    6   18 o  180.809   5.1606  219.048   12.424  ?   213.421   16.507  226.401   18.871  178.167   6.9073  183.452   7.6692 -5.284576 10.32123     ? 
1 1 1   16    6   19 o  108.442   6.0240   79.484   8.7298  ?    85.806   12.210   72.871   12.487  112.894   8.0632  103.990   8.9521 8.903404 12.04808     ? 
1 1 1   16    6   20 o  220.078   6.2263  327.935   17.984  ?   333.965   23.274  319.001   28.331  222.718   7.7911  217.437   9.7142 5.281235 12.45259     ? 
1 1 1   16    6   21 o   88.786   5.6303   53.101   6.7003  ?    50.522   9.4251   55.737   9.5272   86.599   8.1142   90.973   7.8077 -4.374329 11.26062     ? 
1 1 1   16    6   22 o  399.039   6.9437  1087.09   36.466  ?   1143.07   47.940  1010.22   56.175  411.674   8.6820  386.403   10.839 25.27173 13.88730     ? 
1 1 1   16    6   23 o  273.583   6.2870  503.737   22.738  ?   495.498   29.632  515.537   35.461  271.022   8.1515  276.143   9.5740 -5.121185 12.57409     ? 
1 1 1   16    6   24 o  195.620   5.1745  257.327   13.489  ?   252.590   18.005  263.387   20.366  193.624   6.9328  197.615   7.6835 -3.990982 10.34890     ? 
1 1 1   16    6   25 o   47.640   8.2187   15.661   5.4229  ?    23.519   7.9769   8.9089   7.3943   57.994   10.647   37.286   12.523 20.70784 16.43749     ? 
1 1 1   16    6   26 o  228.292   5.2438  352.570   15.913  ?   345.835   24.047  357.817   21.224  226.244   7.9243  230.341   6.8697 -4.097260 10.48750     ? 
1 1 1   16    6   27 f  150.532   5.2859  153.636   10.595  ?   158.604   14.289  147.569   15.790  153.317   6.9482  147.747   7.9677 5.570068 10.57176     ? 
1 1 1   16    6   28 o  116.232   5.6115   91.220   8.5970  ?    92.454   13.507   90.380   11.146  116.798   8.6221  115.666   7.1844 1.132607 11.22300     ? 
1 1 1   16    6   29 o   89.480   5.6212   54.335   6.7276  ?    58.934   9.5089   49.725   9.5198   93.317   7.5970   85.643   8.2872 7.674149 11.24247     ? 
1 1 1   16    6   30 o   89.824   6.4586   55.029   7.7603  ?    57.075   10.722   52.779   11.246   91.638   8.7231   88.010   9.5270 3.628326 12.91729     ? 
1 1 1   16    6   31 o  123.005   5.1450  102.637   8.4799  ?   107.795   11.982   97.461   12.003  126.138   7.0820  119.872   7.4653 6.266113 10.29006     ? 
1 1 1   16    6   32 o  184.225   4.8992  230.066   12.105  ?   226.499   17.125  233.628   17.112  182.782   6.9852  185.669   6.8713 -2.886688 9.798399     ? 
1 1 1   16    6   33 o  141.102   5.3789  135.579   10.111  ?   136.339   13.557  134.627   15.178  141.670   7.1343  140.533   8.0519 1.137527 10.75784     ? 
1 1 1   16    6   34 o   99.716   5.5226   67.796   7.3697  ?    62.099   10.343   73.671   10.504   95.402   8.0826  104.029   7.5278 -8.626709 11.04519     ? 
1 1 1   16    6   35 f  112.111   5.3350   85.886   8.0102  ?    80.845   11.363   90.866   11.294  108.773   7.7884  115.449   7.2932 -6.676468 10.67005     ? 
1 1 1   16    6   36 o   48.520   8.5825   17.040   5.5430  ?    17.604   8.3533   16.597   7.4092   49.167   12.607   47.873   11.649 1.294270 17.16508     ? 
1 1 1   16    6   37 o   56.656   8.4620   23.255   6.1953  ?    22.355   8.2757   24.402   9.3442   55.535   11.489   57.776   12.427 -2.240917 16.92391     ? 
1 1 1   16    6   38 o   27.087   8.1173   0.9097   5.1240  ?    2.3219   6.7807  -0.9702   7.8234   27.739   11.385   26.436   11.574 1.302946 16.23466     ? 
1 1 1   16    6   39 o   37.044   9.0442   9.2028   5.4082  ?    9.9534   8.3335   8.6566   7.1085   38.295   13.284   35.792   12.277 2.503769 18.08844     ? 
1 1 1   16    6   40 o   30.902   7.9132   2.9301   4.9908  ?   -5.2088   6.8708   12.021   7.2614   21.449   9.9577   40.355   12.301 -18.90591 15.82636     ? 
1 1 1   16    6   41 o   42.699   9.2334   13.926   5.8294  ?    11.030   9.2912   15.806   7.4861   39.630   14.007   45.768   12.035 -6.137901 18.46685     ? 
1 1 1   16    6   42 o   60.378   8.2026   27.968   6.3203  ?    20.771   9.6617   33.351   8.3563   51.889   13.685   68.866   9.0465 -16.97759 16.40525     ? 
1 1 1   16    6   43 o   29.350   8.5140   3.2891   5.3838  ?    4.5105   7.4721   1.9705   7.7639   30.415   12.142   28.285   11.938 2.130125 17.02790     ? 
1 1 1   16    6   44 o   61.469   11.452   29.508   10.055  ?    47.876   15.712   16.767   13.086   76.739   15.791   46.199   16.591 30.53951 22.90489     ? 
1 1 1   16    6   45 o   34.495   8.8971   8.4215   5.3492  ?    7.3790   8.1791   9.2007   7.0710   33.704   12.919   35.285   12.237 -1.581257 17.79413     ? 
1 1 1   16    6   46 o   33.779   8.8572   7.9538   5.5467  ?    3.8981   8.4693   11.000   7.3398   30.121   12.575   37.436   12.476 -7.315187 17.71438     ? 
1 1 1   16    6   47 o   26.992   8.0657   2.6342   5.0153  ?    3.4165   7.3239   1.9434   6.8822   27.958   11.685   26.025   11.121 1.933508 16.13145     ? 
1 1 1   16    6   48 o   28.636   8.3039   4.1611   5.1154  ?    6.1770   7.5094   2.4158   6.9873   30.802   12.211   26.470   11.256 4.331505 16.60784     ? 
1 1 1   16    6   49 o   26.859   8.2511   1.1775   5.5686  ?    7.4783   8.7657  -3.0858   7.2105   31.799   12.985   21.919   10.184 9.879740 16.50227     ? 
1 1 1   16    7    0 o  673.938   9.4215  3056.09   85.082  180.000  3000.52  119.505  3113.22  121.161  667.713   13.356  680.162   13.292 0.000000 0.000000  1.00 
1 1 1   16    7    1 o  191.931   4.6912  247.493   12.059   47.100  230.950   16.993  264.275   17.116  185.459   6.8311  198.403   6.4316 -12.94353 9.382410  0.91 
1 1 1   16    7    2 o  337.334   5.3776  763.020   24.132  245.900  754.466   32.047  774.222   36.673  335.185   7.1282  339.483   8.0539 -4.297974 10.75529  0.93 
1 1 1   16    7    3 o  250.263   4.7581  420.975   15.952   8.2000  399.128   22.643  442.505   22.478  243.801   6.9242  256.725   6.5278 -12.92451 9.516134  0.87 
1 1 1   16    7    4 o  453.093   5.9100  1380.71   35.530  115.900  1370.14   54.276  1388.64   47.000  451.510   8.9622  454.676   7.7067 -3.165436 11.82006  0.98 
1 1 1   16    7    5 o  294.552   4.8672  582.468   19.227  161.700  593.368   27.456  571.979   26.933  297.255   6.8862  291.849   6.8802 5.406219 9.734357  0.72 
1 1 1   16    7    6 o  254.681   4.7747  435.964   16.295   1.0000  416.996   23.159  454.562   22.932  249.180   6.9291  260.181   6.5711 -11.00040 9.549444  0.76 
1 1 1   16    7    7 o  223.562   5.1192  338.957   15.106  314.600  315.679   23.075  356.416   19.984  216.744   7.9373  230.381   6.4671 -13.63719 10.23836  0.73 
1 1 1   16    7    8 o  112.048   5.4029   84.333   8.0905  272.400   84.057   10.976   84.662   11.973  111.856   7.3156  112.240   7.9529 -0.3840637 10.80582  0.88 
1 1 1   16    7    9 o  138.698   4.8294  129.175   8.9785  164.200  130.331   12.961  128.109   12.450  139.291   6.9372  138.105   6.7207 1.185303 9.658868  0.43 
1 1 1   16    7   10 o  466.434   5.5555  1462.15   34.755   68.600  1453.05   49.249  1471.17   49.055  464.983   7.8965  467.884   7.8166 -2.900574 11.11095  0.97 
1 1 1   16    7   11 o  425.833   5.3804  1217.71   30.714  217.800  1276.05   44.001  1162.26   42.894  435.784   7.5277  415.883   7.6895 19.90103 10.76083  0.91 
1 1 1   16    7   12 f  254.018   5.6877  426.955   17.435  128.400  449.261   33.244  418.493   20.477  258.400   9.5918  249.636   6.1154 8.763229 11.37544  0.87 
1 1 1   16    7   13 o  388.469   5.6600  1015.21   29.168  127.100  1010.75   44.624  1018.54   38.542  387.650   8.5824  389.289   7.3813 -1.639160 11.31996  0.94 
1 1 1   16    7   14 o  207.415   5.2104  290.646   14.312  331.000  279.499   21.829  299.050   18.953  203.867   7.9830  210.962   6.6982 -7.094986 10.42083  0.84 
1 1 1   16    7   15 o   96.200   5.8757   62.165   7.4844  205.000   61.700   9.8123   62.812   11.573   95.793   7.6368   96.607   8.9315 -0.8140869 11.75132  0.93 
1 1 1   16    7   16 o  136.375   5.7474  125.544   10.476   85.700  134.782   14.621  115.797   15.018  141.570   7.6997  131.180   8.5350 10.39009 11.49487  0.68 
1 1 1   16    7   17 o   56.769   7.6416   22.252   5.6304  ?    34.316   8.3408   12.152   7.6315   71.393   8.7102   42.146   12.558 29.24646 15.28319     ? 
1 1 1   16    7   18 o  209.836   5.5127  296.507   15.505  ?   308.101   21.886  284.824   21.970  213.972   7.6257  205.699   7.9629 8.273163 11.02537     ? 
1 1 1   16    7   19 o  477.724   7.3515  1553.98   46.062  ?   1607.73   59.819  1475.70   72.194  488.329   9.1328  467.120   11.523 21.20853 14.70295     ? 
1 1 1   16    7   20 o  130.412   5.0624  114.546   8.8480  ?   110.483   12.602  118.496   12.426  128.118   7.3334  132.705   6.9810 -4.587387 10.12483     ? 
1 1 1   16    7   21 o  316.408   6.5045  676.930   26.922  ?   669.328   42.996  681.833   34.529  314.724   10.185  318.093   8.0929 -3.368561 13.00896     ? 
1 1 1   16    7   22 o   91.953   7.1217   56.555   8.5393  ?    59.843   13.973   54.595   10.788   93.981   11.085   89.925   8.9442 4.055450 14.24350     ? 
1 1 1   16    7   23 o  306.626   5.0063  633.527   20.590  ?   636.825   29.140  630.239   29.096  307.426   7.0669  305.826   7.0930 1.599213 10.01259     ? 
1 1 1   16    7   24 o  118.730   5.7846   95.196   9.2098  ?    97.399   13.003   92.977   13.046  120.120   8.0705  117.340   8.2893 2.779442 11.56919     ? 
1 1 1   16    7   25 o  251.051   5.9810  431.406   18.957  ?   410.029   32.473  442.457   23.348  245.916   9.8448  256.185   6.7947 -10.26953 11.96197     ? 
1 1 1   16    7   26 o   91.901   5.8662   57.499   7.1736  ?    61.013   9.7509   53.354   10.591   95.039   7.6492   88.762   8.8961 6.276817 11.73245     ? 
1 1 1   16    7   27 o   33.840   7.9372   7.4095   4.2498  ?    5.7181   6.2209   8.8896   5.8194   31.627   11.429   36.052   11.017 -4.425238 15.87442     ? 
1 1 1   16    7   28 o   71.064   6.8105   34.242   6.3603  ?    34.855   10.093   33.838   8.1917   71.495   10.525   70.633   8.6465 0.8611450 13.62092     ? 
1 1 1   16    7   29 o  183.731   5.9988  226.802   13.906  ?   235.889   24.396  222.429   16.925  186.074   9.7749  181.388   6.9564 4.686066 11.99753     ? 
1 1 1   16    7   30 o  252.098   5.2994  431.355   17.749  ?   434.926   23.592  426.698   26.941  253.494   6.9385  250.703   8.0118 2.790710 10.59871     ? 
1 1 1   16    7   31 o   42.591   9.1629   11.882   5.5319  ?    9.5297   6.8607   16.252   9.3526   37.481   12.036   47.702   13.819 -10.22128 18.32577     ? 
1 1 1   16    7   32 o   81.055   6.1862   44.594   6.6972  ?    39.341   9.1171   50.751   9.8703   75.866   8.9595   86.244   8.5325 -10.37847 12.37241     ? 
1 1 1   16    7   33 o   39.497   8.3932   10.975   4.8085  ?    11.618   6.8578   10.353   6.7441   40.475   11.865   38.520   11.875 1.955147 16.78647     ? 
1 1 1   16    7   34 o   52.322   7.6643   19.616   5.2020  ?    19.122   7.3403   20.114   7.3732   51.621   10.941   53.023   10.736 -1.402596 15.32859     ? 
1 1 1   16    7   35 o   35.736   8.4322   8.4193   4.8683  ?    5.4585   7.0505   11.117   6.7302   31.930   12.053   39.542   11.796 -7.611565 16.86441     ? 
1 1 1   16    7   36 o   90.242   6.6798   56.062   8.0712  ?    51.663   11.231   60.760   11.607   86.524   9.6776   93.959   9.2098 -7.434334 13.35954     ? 
1 1 1   16    7   37 o   57.192   8.0054   24.827   5.8879  ?    16.073   8.9142   31.602   7.8419   46.706   13.480   67.678   8.6387 -20.97126 16.01072     ? 
1 1 1   16    7   38 o  123.880   5.7790  104.452   9.5109  ?   116.879   14.741   95.589   12.449  129.977   8.4554  117.782   7.8799 12.19546 11.55794     ? 
1 1 1   16    7   39 o   54.538   8.7158   21.365   6.1776  ?    17.066   7.9870   27.765   9.7461   47.832   12.360   61.244   12.292 -13.41241 17.43162     ? 
1 1 1   16    7   40 f   28.041   8.0966   2.7148   4.8556  ?    1.1732   6.9770   4.1627   6.7617   26.629   11.282   29.453   11.616 -2.823315 16.19312     ? 
1 1 1   16    7   41 o   70.916   8.1154   34.107   7.2756  ?    46.698   12.678   27.925   8.8839   80.267   11.776   61.565   11.170 18.70207 16.23080     ? 
1 1 1   16    7   42 o   48.403   8.9858   16.784   5.7825  ?    23.545   9.6736   13.025   7.2131   55.247   13.229   41.558   12.164 13.68848 17.97160     ? 
1 1 1   16    7   43 o   34.899   8.1426   6.5482   5.4383  ?    16.256   7.5582  -3.8726   7.8309   45.968   12.095   23.829   10.905 22.13889 16.28520     ? 
1 1 1   16    7   44 o   57.572   8.5066   27.796   6.4605  ?    14.077   10.136   37.182   8.3842   42.735   14.660   72.409   8.6326 -29.67463 17.01317     ? 
1 1 1   16    7   45 o   30.100   8.3094   5.3068   4.8657  ?    6.6714   7.0444   4.0618   6.7287   31.768   12.034   28.433   11.462 3.335083 16.61877     ? 
1 1 1   16    7   46 o   40.767   9.1523   13.535   5.6174  ?    13.442   8.2141   13.617   7.6993   40.593   13.183   40.941   12.699 -0.3485260 18.30460     ? 
1 1 1   16    7   47 o   31.471   8.2149   5.2560   5.3459  ?   -3.3073   7.7121   13.176   7.4169   23.161   10.681   39.782   12.485 -16.62063 16.42985     ? 
1 1 1   16    7   48 o   31.085   8.4864   5.8793   5.4712  ?    11.627   7.5880  -0.3444   7.8961   37.045   12.685   25.125   11.277 11.91924 16.97279     ? 
1 1 1   16    8    0 o  310.456   6.9442  649.312   28.847  180.000  639.251   40.877  659.294   40.716  308.039   9.9167  312.872   9.7235 -0.000000 0.000000  0.85 
1 1 1   16    8    1 o  297.380   4.8500  593.911   19.345  214.400  591.299   27.376  596.517   27.340  296.726   6.8785  298.034   6.8393 -1.308777 9.699984  0.97 
1 1 1   16    8    2 o  323.645   4.9567  703.108   21.502  231.600  741.394   30.777  666.604   30.053  332.253   6.9061  315.036   7.1121 17.21750 9.913471  0.93 
1 1 1   16    8    3 o  373.995   5.1341  939.690   25.751  164.200  922.473   36.466  956.813   36.368  370.571   7.3366  377.418   7.1841 -6.847107 10.26825  0.91 
1 1 1   16    8    4 o  463.169   5.9704  1444.65   36.683  162.700  1423.42   55.977  1460.63   48.563  460.100   9.0706  466.238   7.7656 -6.137299 11.94071  0.97 
1 1 1   16    8    5 o   95.947   5.6159   62.431   7.1598  352.800   68.073   9.7933   55.953   10.494  100.663   7.2533   91.232   8.5757 9.431221 11.23175  0.69 
1 1 1   16    8    6 o  424.492   5.3552  1210.94   30.484   64.800  1181.06   43.089  1240.89   43.134  419.238   7.6627  429.746   7.4831 -10.50763 10.71040  0.97 
1 1 1   16    8    7 o  188.318   4.7029  238.150   11.877  232.200  240.237   16.991  236.156   16.608  189.122   6.6981  187.513   6.6034 1.609268 9.405837  0.86 
1 1 1   16    8    8 o  241.141   5.0916  389.171   16.360  245.600  378.345   21.788  403.165   24.773  237.331   6.8445  244.951   7.5399 -7.619949 10.18320  0.93 
1 1 1   16    8    9 o  416.138   5.3194  1163.68   29.688  171.900  1151.32   42.094  1175.91   41.879  413.933   7.5816  418.343   7.4634 -4.409821 10.63878  0.96 
1 1 1   16    8   10 o  164.909   4.8179  184.034   10.555  277.800  155.960   15.010  211.497   14.846  152.353   7.3451  177.464   6.2369 -25.11079 9.635777  0.87 
1 1 1   16    8   11 o  269.217   4.8245  486.888   17.420  104.300  489.034   24.821  484.805   24.454  269.800   6.8589  268.635   6.7867 1.164337 9.648994  0.64 
1 1 1   16    8   12 o  148.083   5.0023  148.789   9.5557  224.300  142.037   15.663  152.792   12.060  145.337   8.0346  150.829   5.9614 -5.492218 10.00466  0.61 
1 1 1   16    8   13 o  226.682   5.1856  346.676   15.566  286.400  337.251   23.828  353.691   20.558  223.940   7.9329  229.425   6.6807 -5.484924 10.37121  0.95 
1 1 1   16    8   14 o  168.158   5.1993  190.816   11.573  312.500  185.481   17.738  194.770   15.271  166.069   7.9631  170.247   6.6874 -4.178421 10.39864  0.85 
1 1 1   16    8   15 o   82.774   5.6803   46.223   6.2718  ?    52.086   8.9064   40.456   8.8333   88.010   7.5447   77.537   8.4936 10.47292 11.36060     ? 
1 1 1   16    8   16 o  254.755   6.2373  435.188   20.814  ?   428.661   26.613  445.470   33.402  252.411   7.8608  257.098   9.6861 -4.686752 12.47451     ? 
1 1 1   16    8   17 o  251.335   5.9974  426.718   18.937  ?   429.129   23.086  421.759   33.110  252.611   6.8135  250.058   9.8719 2.553360 11.99490     ? 
1 1 1   16    8   18 o  172.164   5.1942  198.092   11.870  ?   190.492   15.569  208.642   18.342  168.282   6.8975  176.045   7.7679 -7.763397 10.38831     ? 
1 1 1   16    8   19 o  120.521   5.4058   97.623   8.6984  ?    96.047   11.708   99.564   12.995  119.458   7.3072  121.584   7.9685 -2.126083 10.81163     ? 
1 1 1   16    8   20 f  327.242   5.8099  721.753   25.498  ?   716.756   36.273  726.634   35.851  326.107   8.2927  328.376   8.1396 -2.269318 11.61984     ? 
1 1 1   16    8   21 o  364.192   5.6315  897.793   27.170  ?   869.349   41.464  919.197   35.968  358.958   8.6120  369.427   7.2588 -10.46881 11.26308     ? 
1 1 1   16    8   22 o   59.568   7.9035   21.896   5.9703  ?    37.873   10.301   13.814   7.3264   74.781   10.270   44.355   12.016 30.42561 15.80691     ? 
1 1 1   16    8   23 o  185.804   6.1446  234.050   14.968  ?   229.385   23.698  237.147   19.307  184.107   9.5964  187.500   7.6768 -3.393280 12.28920     ? 
1 1 1   16    8   24 o  115.476   5.5843   91.310   8.4854  ?    82.342   12.945   98.067   11.236  110.346   8.7460  120.607   6.9458 -10.26105 11.16854     ? 
1 1 1   16    8   25 o  180.435   5.5121  219.993   13.333  ?   229.536   18.918  210.575   18.793  184.348   7.6507  176.523   7.9373 7.825745 11.02425     ? 
1 1 1   16    8   26 o   49.440   7.7004   15.931   5.2063  ?    26.747   8.1535   8.4842   6.7651   62.775   9.6836   36.106   11.976 26.66916 15.40078     ? 
1 1 1   16    8   27 o   33.878   8.1181   6.5952   4.5733  ?    10.928   6.7966   3.0101   6.1823   39.706   11.856   28.049   11.093 11.65654 16.23619     ? 
1 1 1   16    8   28 o  165.821   5.2465  186.488   11.582  ?   190.027   15.547  182.075   17.361  167.689   6.9121  163.953   7.8947 3.735901 10.49306     ? 
1 1 1   16    8   29 o   41.538   8.6319   12.461   5.3041  ?    7.2521   8.5923   15.668   6.7420   36.155   13.373   46.922   10.918 -10.76720 17.26378     ? 
1 1 1   16    8   30 o  104.293   5.7221   73.241   7.9371  ?    61.050   10.721   88.024   11.806   94.719   8.4389  113.867   7.7302 -19.14809 11.44428     ? 
1 1 1   16    8   31 o  135.836   5.9305  125.562   10.798  ?   121.811   14.947  129.657   15.617  133.730   8.3330  137.942   8.4405 -4.211807 11.86093     ? 
1 1 1   16    8   32 o  233.831   4.9185  371.194   15.424  ?   363.608   21.752  378.866   21.875  231.406   7.0081  236.255   6.9031 -4.848480 9.836983     ? 
1 1 1   16    8   33 o  158.199   5.0432  170.114   10.699  ?   165.629   15.086  174.651   15.175  156.079   7.2064  160.319   7.0571 -4.239563 10.08638     ? 
1 1 1   16    8   34 o   54.115   7.4856   20.681   5.3099  ?    25.474   7.6900   16.314   7.3407   60.799   9.4298   47.430   11.628 13.36938 14.97129     ? 
1 1 1   16    8   35 o   49.780   8.1608   18.616   5.7843  ?    27.072   7.7673   8.0873   8.6669   62.745   9.2293   36.816   13.462 25.92863 16.32153     ? 
1 1 1   16    8   36 o   34.560   8.2074   5.3336   5.1420  ?   -1.9183   6.8274   14.838   7.8161   24.012   10.650   45.109   12.491 -21.09643 16.41477     ? 
1 1 1   16    8   37 o   47.341   9.1180   16.630   5.9460  ?    16.483   8.4700   16.773   8.3492   47.132   12.984   47.549   12.805 -0.4174004 18.23605     ? 
1 1 1   16    8   38 o   29.786   8.5304   3.3088   5.1971  ?    3.5377   8.3121   3.1618   6.6593   31.137   12.672   28.434   11.424 2.702791 17.06071     ? 
1 1 1   16    8   39 o   70.608   7.7249   33.499   6.9190  ?    25.872   8.5809   47.672   11.698   59.352   11.189   81.865   10.653 -22.51302 15.44975     ? 
1 1 1   16    8   40 o   80.076   6.5575   44.772   7.0042  ?    49.605   10.608   41.038   9.3258   83.799   9.4382   76.353   9.1062 7.445396 13.11492     ? 
1 1 1   16    8   41 o   79.244   6.4457   44.542   6.7636  ?    37.221   9.6578   51.589   9.4753   72.450   9.9384   86.038   8.2106 -13.58825 12.89130     ? 
1 1 1   16    8   42 o   22.005   7.3727  -6.0282   4.7273  ?   -4.6212   9.8155  -6.4532   5.3940   26.571   12.178   17.439   8.3144 9.131853 14.74530     ? 
1 1 1   16    8   43 o   20.865   6.9310  -6.2836   4.9655  ?  -11.7930   8.2177  -3.1153   6.2318   20.304   9.8281   21.427   9.7758 -1.122574 13.86207     ? 
1 1 1   16    8   44 o   21.822   6.8884  -3.7172   4.5385  ?  -11.9272   6.9969   2.2457   5.9630   17.934   8.7671   25.710   10.627 -7.775864 13.77676     ? 
1 1 1   16    8   45 o   32.302   8.4563   6.5368   5.2375  ?    1.1307   7.6283   11.358   7.2039   26.681   11.558   37.924   12.347 -11.24329 16.91256     ? 
1 1 1   16    8   46 o   31.660   8.5269   5.9205   5.6398  ?   -2.4359   8.9207   11.484   7.2790   25.610   11.689   37.710   12.418 -12.10067 17.05384     ? 
1 1 1   16    8   47 o   21.830   7.1635  -4.1505   5.0123  ?   -1.9565   7.4077  -6.0031   6.8072   23.605   10.727   20.054   9.4975 3.551594 14.32695     ? 
1 1 1   16    8   48 o   32.460   8.6782   8.0278   5.3348  ?    4.5095   7.4358   11.760   7.6584   28.293   11.795   36.627   12.733 -8.334717 17.35647     ? 
1 1 1   16    9    0 o  224.521   6.7010  340.285   20.080  180.000  321.154   28.124  360.177   28.678  218.022   9.6606  231.020   9.2891 0.000000 0.000000  0.81 
1 1 1   16    9    1 o  425.636   5.7649  1219.02   32.585  233.700  1227.12   43.226  1208.34   49.591  427.346   7.5412  423.927   8.7215 3.419525 11.52970  0.96 
1 1 1   16    9    2 o  202.233   4.6846  274.762   12.702   83.200  271.794   18.164  277.602   17.769  201.159   6.7321  203.307   6.5161 -2.147751 9.369139  0.94 
1 1 1   16    9    3 o   73.229   5.6840   36.126   5.5597  219.100   35.019   8.1735   37.079   7.5847   72.174   8.4431   74.284   7.6124 -2.109612 11.36809  0.35 
1 1 1   16    9    4 o  287.940   4.8394  556.941   18.688  252.100  554.903   26.615  558.924   26.247  287.416   6.9038  288.464   6.7837 -1.047546 9.678885  0.79 
1 1 1   16    9    5 o  361.854   5.0932  879.648   24.718  347.900  881.123   35.182  878.210   34.735  362.150   7.2429  361.557   7.1626 0.5922241 10.18637  0.97 
1 1 1   16    9    6 o  306.320   5.2785  630.846   21.512  247.500  633.547   28.689  627.377   32.513  307.106   6.9648  305.533   7.9337 1.573090 10.55708  0.97 
1 1 1   16    9    7 o  489.152   5.6579  1608.19   37.120  284.400  1603.50   52.666  1612.81   52.327  488.439   8.0388  489.865   7.9639 -1.426300 11.31579  0.96 
1 1 1   16    9    8 o   99.972   5.1483   67.714   6.8442   40.000   61.093   10.024   73.497   9.3678   95.341   7.8384  104.603   6.6768 -9.262245 10.29658  0.86 
1 1 1   16    9    9 f  231.561   4.7566  360.764   14.748  110.400  339.163   20.972  381.899   20.745  224.680   6.9591  238.443   6.4863 -13.76367 9.513235  0.78 
1 1 1   16    9   10 o  189.587   4.7151  241.749   11.977  306.400  233.867   17.159  249.236   16.724  186.560   6.8574  192.613   6.4735 -6.052948 9.430251  0.84 
1 1 1   16    9   11 o  101.770   5.1316   69.333   6.9886   75.100   76.069   10.236   63.451   9.5646  106.384   7.1736   97.155   7.3396 9.228401 10.26312  0.69 
1 1 1   16    9   12 o   97.638   6.0297   63.572   7.2127  290.800   65.536   13.340   62.761   8.5739   98.632   10.084   96.644   6.6142 1.987587 12.05946  0.90 
1 1 1   16    9   13 o  207.065   5.1158  290.057   14.050  286.000  274.679   21.198  302.106   18.764  202.098   7.8201  212.033   6.5979 -9.934494 10.23162  0.93 
1 1 1   16    9   14 f  152.464   6.1044  155.239   12.279  ?   163.057   19.388  150.003   15.866  155.601   9.2898  149.327   7.9216 6.273270 12.20872     ? 
1 1 1   16    9   15 o  181.559   6.0376  220.463   14.525  ?   212.873   18.971  231.216   22.580  177.855   7.9525  185.262   9.0867 -7.407227 12.07524     ? 
1 1 1   16    9   16 o  160.516   5.5378  173.379   11.921  ?   170.195   16.685  176.700   17.038  159.011   7.8230  162.020   7.8403 -3.008896 11.07564     ? 
1 1 1   16    9   17 o   81.761   9.6740   45.788   7.9795  ?    45.547   8.8284   46.863   18.650   82.242   8.0032   81.280   17.615 0.9621506 19.34806     ? 
1 1 1   16    9   18 o  294.367   5.6756  583.898   22.400  ?   568.228   31.807  599.316   31.551  290.425   8.1651  298.309   7.8854 -7.884003 11.35115     ? 
1 1 1   16    9   19 f  225.210   5.5409  341.327   16.723  ?   362.194   24.032  321.739   23.285  231.891   7.7266  218.530   7.9439 13.36069 11.08176     ? 
1 1 1   16    9   20 f  159.889   5.2820  171.591   11.201  ?   176.380   17.279  168.120   14.710  161.756   7.9642  158.021   6.9403 3.735580 10.56391     ? 
1 1 1   16    9   21 o  176.101   5.1792  209.601   12.106  ?   204.769   18.385  213.299   16.085  174.238   7.8670  177.965   6.7384 -3.727493 10.35835     ? 
1 1 1   16    9   22 o   97.812   5.6882   64.923   7.3878  ?    61.791   11.112   67.405   9.8901   95.637   8.6626   99.987   7.3745 -4.350243 11.37644     ? 
1 1 1   16    9   23 o  207.206   5.2156  290.242   14.322  ?   285.494   21.922  293.777   18.918  205.628   7.9484  208.785   6.7552 -3.157379 10.43121     ? 
1 1 1   16    9   24 o  108.066   5.8983   82.116   8.2049  ?    63.363   12.515   96.252   10.866   96.661   9.6531  119.470   6.7807 -22.80930 11.79662     ? 
1 1 1   16    9   25 f   99.283   5.2990   66.576   7.0566  ?    66.788   9.9964   66.366   9.9626   99.440   7.4947   99.125   7.4932 0.3151245 10.59805     ? 
1 1 1   16    9   26 o   90.025   6.0195   54.904   7.2223  ?    54.852   9.6835   54.969   10.842   90.029   8.0191   90.022   8.9795 0.7293701E-02 12.03900     ? 
1 1 1   16    9   27 o   79.497   6.3194   43.557   6.5995  ?    39.170   10.105   46.820   8.7146   75.838   9.9345   83.156   7.8132 -7.317787 12.63883     ? 
1 1 1   16    9   28 o  202.035   5.2256  276.065   13.982  ?   278.004   21.581  274.663   18.355  202.498   7.9457  201.571   6.7891 0.9267273 10.45113     ? 
1 1 1   16    9   29 o  114.289   6.0731   88.761   9.2915  ?    90.802   13.634   86.991   12.696  115.472   8.8029  113.106   8.3689 2.366302 12.14620     ? 
1 1 1   16    9   30 o  121.182   5.5930  100.834   8.9492  ?    93.206   13.606  106.651   11.881  116.937   8.6749  125.428   7.0620 -8.491081 11.18592     ? 
1 1 1   16    9   31 o  144.397   5.8066  142.267   11.236  ?   147.853   15.804  136.558   15.978  147.326   7.9975  141.468   8.4205 5.858139 11.61317     ? 
1 1 1   16    9   32 o  162.301   5.3092  178.836   11.448  ?   182.240   17.500  176.290   15.137  163.496   7.9803  161.106   7.0047 2.389389 10.61844     ? 
1 1 1   16    9   33 o   33.798   8.3827   7.1011   4.6913  ?    8.3036   6.9735   6.1070   6.3406   35.614   12.161   31.982   11.541 3.632624 16.76549     ? 
1 1 1   16    9   34 o   44.690   8.4048   14.497   5.1544  ?    12.552   7.3853   16.345   7.1971   41.864   12.324   47.516   11.432 -5.651070 16.80968     ? 
1 1 1   16    9   35 o  110.072   5.8259   83.133   8.5005  ?    84.026   11.237   81.939   12.997  110.948   7.5514  109.197   8.8736 1.750549 11.65176     ? 
1 1 1   16    9   36 o   37.774   8.0381   9.4931   4.9540  ?    2.2963   7.1148   16.266   6.9020   28.307   11.645   47.241   11.084 -18.93435 16.07629     ? 
1 1 1   16    9   37 o  105.338   6.3374   76.830   8.9375  ?    80.770   13.138   73.436   12.193  107.794   9.0871  102.882   8.8361 4.912094 12.67488     ? 
1 1 1   16    9   38 o   68.208   7.5777   33.576   6.6276  ?    31.761   10.248   34.881   8.6893   65.711   12.072   70.705   9.1624 -4.994270 15.15549     ? 
1 1 1   16    9   39 o  138.392   5.7352  134.418   10.512  ?   125.175   15.820  141.725   14.065  133.628   8.8266  143.156   7.3252 -9.527695 11.47031     ? 
1 1 1   16    9   40 o   26.009   7.9288  -0.0211   4.9820  ?   -1.5240   6.5359   2.0630   7.6968   23.458   10.411   28.560   11.961 -5.102406 15.85758     ? 
1 1 1   16    9   41 o   44.029   9.1558   14.847   5.6997  ?    13.677   9.3119   15.547   7.2077   42.683   14.045   45.374   11.750 -2.691074 18.31170     ? 
1 1 1   16    9   42 o   79.108   7.5830   43.858   7.8733  ?    54.121   12.864   37.711   9.9559   85.983   11.154   72.233   10.276 13.75000 15.16599     ? 
1 1 1   16    9   43 o   61.394   9.2984   32.689   8.3630  ?    50.497   11.053   8.8396   12.791   83.744   9.8399   39.043   15.780 44.70129 18.59680     ? 
1 1 1   16    9   44 o   29.143   8.6852   2.0398   6.0301  ?    6.5772   8.4159  -2.7475   8.6444   32.860   12.959   25.427   11.567 7.432930 17.37047     ? 
1 1 1   16    9   45 o   26.816   8.1442   1.5658   5.2745  ?    2.3257   7.4377   0.7970   7.4811   27.458   11.642   26.174   11.392 1.283724 16.28848     ? 
1 1 1   16    9   46 o   32.397   8.7500   6.7290   5.5274  ?    11.536   8.0041   2.3471   7.6424   37.489   13.018   27.306   11.695 10.18259 17.50002     ? 
1 1 1   16    9   47 o   33.471   8.9543   8.4881   5.5178  ?    9.2657   7.8531   7.7299   7.7544   34.380   12.771   32.563   12.554 1.817276 17.90855     ? 
1 1 1   16   10    0 o  737.706   9.9797  3665.69   98.661  180.000  3620.58  138.804  3711.76  140.264  733.112   14.128  742.301   14.099 0.000000 0.000000  1.00 
1 1 1   16   10    1 o  194.946   4.8287  255.153   12.287   59.000  254.740   15.662  255.813   19.814  194.777   5.9951  195.116   7.5712 -0.3389587 9.657310  0.90 
1 1 1   16   10    2 o  347.938   5.0409  813.372   23.522   56.000  807.817   33.464  818.797   33.070  346.758   7.1950  349.118   7.0621 -2.359955 10.08174  0.95 
1 1 1   16   10    3 o   69.383   6.3191   32.538   5.7850   96.200   25.393   8.0431   40.196   8.3267   61.432   9.7612   77.333   8.0276 -15.90092 12.63817  0.65 
1 1 1   16   10    4 o  453.967   5.4826  1385.10   33.381   23.500  1375.74   47.384  1394.33   47.035  452.436   7.8081  455.497   7.6986 -3.060455 10.96517  0.96 
1 1 1   16   10    5 o   88.275   5.2986   52.195   6.2533   96.200   54.380   9.2960   50.389   8.4511   89.952   7.7048   86.598   7.2758 3.353752 10.59724  0.37 
1 1 1   16   10    6 o  307.929   4.9199  636.278   20.298  132.400  680.138   29.225  595.401   28.213  318.177   6.8478  297.681   7.0660 20.49652 9.839753  0.53 
1 1 1   16   10    7 o  293.106   4.8668  577.406   19.128  276.000  569.134   27.258  585.431   26.848  291.029   6.9829  295.183   6.7810 -4.153625 9.733557  0.93 
1 1 1   16   10    8 o  356.466   5.0810  854.302   24.285  149.400  831.529   34.439  876.826   34.251  351.726   7.2999  361.205   7.0695 -9.478210 10.16203  0.94 
1 1 1   16   10    9 o  163.488   4.7328  179.231   10.366  353.600  191.405   15.027  168.178   14.319  168.777   6.6379  158.200   6.7479 10.57697 9.465507  0.86 
1 1 1   16   10   10 o  170.218   4.7133  194.737   10.753   24.700  193.671   15.492  195.728   14.937  169.762   6.8035  170.675   6.5249 -0.9131622 9.426680  0.94 
1 1 1   16   10   11 o  269.432   4.8117  488.151   17.379  122.600  474.970   24.766  500.938   24.393  265.835   6.9456  273.029   6.6609 -7.194305 9.623350  0.92 
1 1 1   16   10   12 o  180.601   5.0901  218.872   12.164  ?   221.786   18.868  216.799   15.913  181.592   7.7464  179.609   6.6052 1.982971 10.18018     ? 
1 1 1   16   10   13 o   37.724   7.3470   9.1253   4.5658  ?    17.165   6.2564  -0.0354   6.6782   49.618   9.7485   25.830   10.994 23.78852 14.69392     ? 
1 1 1   16   10   14 o  150.224   5.9976  150.984   11.907  ?   146.413   15.460  157.649   18.670  147.495   7.8144  152.954   9.1005 -5.458755 11.99517     ? 
1 1 1   16   10   15 o  217.950   5.4983  319.693   16.071  ?   323.563   22.985  315.992   22.478  219.236   7.8166  216.664   7.7347 2.571655 10.99656     ? 
1 1 1   16   10   16 o  228.768   5.1352  352.583   15.626  ?   355.279   20.843  349.123   23.612  229.820   6.7616  227.716   7.7306 2.104156 10.27040     ? 
1 1 1   16   10   17 o  123.558   5.9788  103.472   9.8496  ?   113.663   13.724   92.646   14.144  129.908   7.8762  117.208   8.9971 12.69988 11.95753     ? 
1 1 1   16   10   18 o  182.542   5.6201  224.488   13.736  ?   207.107   19.224  242.622   19.635  175.298   8.1759  189.785   7.7133 -14.48726 11.24018     ? 
1 1 1   16   10   19 o  276.199   5.2308  510.993   19.216  ?   535.937   29.413  492.419   25.381  281.980   7.7768  270.418   6.9977 11.56149 10.46167     ? 
1 1 1   16   10   20 o   51.322   7.3999   17.860   5.0038  ?    23.955   7.5452   13.075   6.6855   59.518   9.4514   43.125   11.389 16.39255 14.79987     ? 
1 1 1   16   10   21 o   79.723   6.2361   43.205   6.5719  ?    41.343   10.070   44.587   8.6737   78.161   9.6054   81.284   7.9556 -3.123207 12.47217     ? 
1 1 1   16   10   22 f  133.167   5.4257  121.215   9.5161  ?   110.316   14.522  129.417   12.598  127.762   8.4744  138.572   6.7778 -10.81084 10.85140     ? 
1 1 1   16   10   23 o   59.442   6.7947   24.447   5.2503  ?    21.111   7.4505   27.737   7.3998   54.857   10.508   64.027   8.6166 -9.169762 13.58940     ? 
1 1 1   16   10   24 o   19.900   6.3602  -3.0514   3.6918  ?   -6.9759   5.9661  -0.6163   4.6996   18.835   8.9118   20.966   9.0770 -2.131172 12.72050     ? 
1 1 1   16   10   25 o  138.991   5.3338  130.283   9.8374  ?   132.643   15.113  128.548   12.959  140.005   8.0476  137.977   7.0022 2.028152 10.66752     ? 
1 1 1   16   10   26 o   82.491   5.6511   46.176   6.2395  ?    44.287   8.9977   47.927   8.6599   80.831   8.2991   84.152   7.6723 -3.320694 11.30220     ? 
1 1 1   16   10   27 o   85.548   6.2411   50.705   7.0144  ?    57.183   9.4541   42.773   10.462   91.882   7.6713   79.214   9.8467 12.66803 12.48224     ? 
1 1 1   16   10   28 o   88.000   5.9450   52.878   6.9822  ?    55.832   9.5932   49.550   10.182   90.696   7.8859   85.303   8.8987 5.392952 11.89010     ? 
1 1 1   16   10   29 o  156.606   5.3925  167.256   11.134  ?   162.313   17.278  170.767   14.560  154.430   8.3413  158.782   6.8364 -4.351730 10.78493     ? 
1 1 1   16   10   30 o   22.631   6.9226  -1.2469   4.0333  ?   -5.2972   6.1091   1.8826   5.3699   20.135   9.3614   25.128   10.201 -4.993334 13.84521     ? 
1 1 1   16   10   31 o  207.137   5.2908  291.219   14.561  ?   286.905   19.252  296.985   22.259  205.540   6.9830  208.735   7.9503 -3.194168 10.58159     ? 
1 1 1   16   10   32 o   88.978   6.1040   54.869   7.1847  ?    48.365   10.642   60.316   9.7389   83.892   9.4578   94.064   7.7190 -10.17233 12.20796     ? 
1 1 1   16   10   33 o   75.951   6.1999   39.901   6.2445  ?    33.212   8.8411   46.559   8.8211   69.398   9.4980   82.504   7.9712 -13.10591 12.39975     ? 
1 1 1   16   10   34 o  126.970   5.6010  110.257   9.4671  ?   111.041   12.668  109.265   14.248  127.631   7.3997  126.309   8.4101 1.322739 11.20205     ? 
1 1 1   16   10   35 o  117.685   5.3462   94.806   8.4320  ?    99.930   12.006   89.819   11.845  120.871   7.4056  114.498   7.7126 6.372437 10.69239     ? 
1 1 1   16   10   36 o  189.478   5.8102  247.992   14.735  ?   244.629   21.454  250.996   20.274  188.069   8.5047  190.886   7.9186 -2.817505 11.62040     ? 
1 1 1   16   10   37 o   54.631   9.1839   22.373   6.3454  ?    21.641   11.108   22.728   7.7311   53.287   14.939   55.976   10.687 -2.689747 18.36784     ? 
1 1 1   16   10   38 f   34.976   9.0366   7.4444   5.5092  ?    10.213   8.4492   5.3967   7.2662   38.379   13.372   31.573   12.158 6.806147 18.07310     ? 
1 1 1   16   10   39 o   36.232   9.2647   8.5409   5.5877  ?    9.5902   9.4363   7.9743   6.9341   38.088   14.028   34.376   12.106 3.711941 18.52934     ? 
1 1 1   16   10   40 o   25.651   7.9026  -0.2540   4.9328  ?    0.1335   8.1606  -0.4771   6.1921   27.574   11.949   23.728   10.345 3.846085 15.80527     ? 
1 1 1   16   10   41 o   22.006   7.1142  -3.5728   4.7252  ?   -6.6496   7.3841  -1.4391   6.1490   21.371   10.051   22.640   10.071 -1.269550 14.22835     ? 
1 1 1   16   10   42 o   33.981   9.2864   4.5212   5.4112  ?    13.482   10.901   1.5914   6.2334   42.378   15.151   25.583   10.742 16.79481 18.57270     ? 
1 1 1   16   10   43 o   29.281   8.4219   2.0895   5.0815  ?    8.6142   8.7525  -1.2279   6.2410   35.733   13.442   22.829   10.151 12.90336 16.84389     ? 
1 1 1   16   10   44 o   32.718   9.1632   6.5663   5.9654  ?    5.6503   8.1550   7.6205   8.7489   31.477   12.643   33.958   13.267 -2.481129 18.32640     ? 
1 1 1   16   10   45 o   29.922   8.3314   5.1506   5.0854  ?    1.6565   7.5248   8.0880   6.8995   26.762   11.536   33.083   12.024 -6.320524 16.66289     ? 
1 1 1   16   10   46 o   75.696   7.3848   43.744   7.4838  ?    41.260   10.212   46.627   10.999   73.453   10.365   77.938   10.522 -4.485107 14.76969     ? 
1 1 1   16   10   47 o   34.334   7.9018   6.9276   5.4053  ?   -4.9560   7.5901   19.156   7.6996   21.541   10.149   47.128   12.114 -25.58659 15.80366     ? 
1 1 1   16   11    0 o  471.744   7.8851  1498.72   49.829  180.000  1495.07   70.624  1502.34   70.316  471.165   11.189  472.323   11.113 -0.000000 0.000000  1.00 
1 1 1   16   11    1 o  143.662   4.8577  138.264   9.1525   46.300  136.736   11.738  140.635   14.618  142.680   6.1336  144.645   7.5344 -1.964432 9.715356  0.78 
1 1 1   16   11    2 o  270.308   5.1379  488.392   18.504  187.400  469.233   24.587  513.421   28.102  264.253   6.9368  276.363   7.5810 -12.10980 10.27575  0.91 
1 1 1   16   11    3 o  203.850   5.0238  278.408   13.664  288.300  271.281   18.305  287.376   20.535  200.931   6.7919  206.768   7.4043 -5.837234 10.04758  0.87 
1 1 1   16   11    4 o  111.614   5.2647   83.245   7.8544  325.000   74.633   10.683   93.377   11.588  105.364   7.5591  117.864   7.3299 -12.49960 10.52936  0.51 
1 1 1   16   11    5 o   32.258   7.4013   5.9549   3.9273  160.400   10.630   5.7696   1.9188   5.3610   39.100   10.693   25.415   10.236 13.68539 14.80266  0.66 
1 1 1   16   11    6 o  265.187   5.1429  472.788   18.163  103.600  473.257   24.290  472.192   27.354  265.373   6.8242  265.001   7.6958 0.3723755 10.28570  0.92 
1 1 1   16   11    7 o   70.445   6.0709   33.362   5.7318   59.300   31.562   7.9917   35.269   8.2254   68.487   8.6998   72.404   8.4697 -3.917114 12.14181  0.87 
1 1 1   16   11    8 f  114.062   5.2260   86.897   7.9678  122.700   78.359   10.805   97.074   11.797  107.958   7.4617  120.166   7.3190 -12.20852 10.45202  0.48 
1 1 1   16   11    9 o  111.317   5.2625   83.357   7.8432  187.200   84.028   10.796   82.606   11.413  111.801   7.1996  110.833   7.6774 0.9684372 10.52503  0.82 
1 1 1   16   11   10 o  303.831   5.2653  619.957   21.316  ?   613.859   28.491  627.713   32.128  302.180   7.0293  305.481   7.8410 -3.301422 10.53053     ? 
1 1 1   16   11   11 o  280.623   5.5862  530.137   21.014  ?   519.783   30.055  540.038   29.391  277.922   8.0625  283.324   7.7341 -5.401794 11.17231     ? 
1 1 1   16   11   12 o  137.840   5.5268  128.225   10.175  ?   123.417   14.925  132.401   13.908  135.394   8.2186  140.287   7.3915 -4.893173 11.05350     ? 
1 1 1   16   11   13 o  398.798   6.3574  1055.77   32.081  ?   1120.14   56.254  1024.74   39.054  407.365   10.295  390.230   7.4614 17.13522 12.71484     ? 
1 1 1   16   11   14 f  212.207   5.0774  301.788   14.346  ?   293.446   19.048  312.721   21.807  208.868   6.7990  215.545   7.5428 -6.676987 10.15479     ? 
1 1 1   16   11   15 o   96.360   7.0243   66.459   8.1346  ?    53.731   14.505   72.298   9.8250   89.067   12.142  103.654   7.0668 -14.58733 14.04864     ? 
1 1 1   16   11   16 o  213.296   7.4893  307.205   17.212  ?   308.119   38.232  306.972   19.276  212.991   13.382  213.601   6.7281 -0.6098480 14.97854     ? 
1 1 1   16   11   17 o   22.315   6.8716  -1.4487   3.8661  ?    0.7294   5.8407  -3.1473   5.1577   24.930   10.428   19.700   8.9514 5.229334 13.74329     ? 
1 1 1   16   11   18 o  273.826   5.6412  505.610   20.717  ?   502.429   29.035  508.908   29.568  272.958   7.9304  274.694   8.0251 -1.736206 11.28244     ? 
1 1 1   16   11   19 o   35.101   7.9309   8.1899   4.2241  ?    7.4794   6.1071   8.8415   5.8487   34.132   11.381   36.070   11.049 -1.938393 15.86175     ? 
1 1 1   16   11   20 o   36.163   7.5078   7.8355   4.4568  ?    15.331   6.4026   0.7891   6.2077   46.651   10.487   25.674   10.746 20.97694 15.01558     ? 
1 1 1   16   11   21 o  235.665   5.2485  377.695   16.343  ?   355.692   24.959  394.208   21.623  229.472   8.1092  241.858   6.6654 -12.38586 10.49700     ? 
1 1 1   16   11   22 o   74.211   5.7863   37.210   5.7553  ?    37.818   8.3284   36.654   7.9623   74.783   8.3030   73.640   8.0612 1.142738 11.57252     ? 
1 1 1   16   11   23 o   21.880   6.6217  -0.5827   3.4231  ?    1.4359   5.4172  -1.9244   4.4166   24.830   10.181   18.929   8.4693 5.900349 13.24349     ? 
1 1 1   16   11   24 f  207.499   4.8192  290.574   13.411  ?   296.771   19.104  284.553   18.831  209.685   6.7926  205.314   6.8382 4.370285 9.638431     ? 
1 1 1   16   11   25 o   64.452   7.7858   32.977   6.0437  ?    14.060   9.1619   47.549   8.0414   45.034   13.834   83.870   7.1482 -38.83638 15.57151     ? 
1 1 1   16   11   26 o   36.590   8.4545   8.9452   4.7572  ?    7.6532   7.5179   9.8080   6.1436   35.558   12.596   37.622   11.281 -2.063507 16.90903     ? 
1 1 1   16   11   27 o   54.242   7.2019   20.624   5.1032  ?    18.210   7.3604   22.858   7.0817   50.562   11.153   57.921   9.1154 -7.359314 14.40384     ? 
1 1 1   16   11   28 o  119.970   5.9233   98.081   9.5175  ?   103.328   13.392   92.726   13.528  123.273   8.0997  116.667   8.6451 6.606415 11.84659     ? 
1 1 1   16   11   29 o  106.297   5.4903   76.773   7.8237  ?    78.809   11.290   74.892   10.852  107.641   7.8197  104.953   7.7088 2.688194 10.98059     ? 
1 1 1   16   11   30 o  130.767   5.8568  117.251   10.218  ?   109.591   14.913  124.028   14.027  126.581   8.7838  134.952   7.7493 -8.371292 11.71352     ? 
1 1 1   16   11   31 f   24.683   7.3125   0.2324   4.2051  ?   -2.7541   5.9407   3.2314   5.9531   21.625   9.7372   27.740   10.912 -6.115173 14.62498     ? 
1 1 1   16   11   32 o  127.275   5.6946  112.087   9.5503  ?   118.873   12.635  103.043   14.586  132.093   7.1316  122.458   8.8801 9.634430 11.38927     ? 
1 1 1   16   11   33 f   51.668   8.3999   19.185   5.6762  ?    17.672   7.6012   21.093   8.5341   49.403   11.659   53.932   12.096 -4.529160 16.79977     ? 
1 1 1   16   11   34 o   86.602   6.6051   50.556   7.4797  ?    46.561   9.4270   57.344   12.289   82.302   8.5397   90.902   10.079 -8.600128 13.21020     ? 
1 1 1   16   11   35 o  105.503   6.2889   77.210   8.8759  ?    75.409   12.935   78.812   12.202  104.199   9.2551  106.806   8.5173 -2.606613 12.57780     ? 
1 1 1   16   11   36 o   79.588   6.7926   44.587   7.0878  ?    42.258   11.083   46.198   9.2194   77.450   10.669   81.727   8.4104 -4.276749 13.58527     ? 
1 1 1   16   11   37 o   81.044   6.6561   46.475   7.1449  ?    42.419   10.662   49.782   9.6260   77.473   10.261   84.615   8.4815 -7.142036 13.31226     ? 
1 1 1   16   11   38 o   45.411   8.2518   15.769   5.4181  ?    7.9969   7.8978   22.679   7.4468   35.155   12.851   55.666   10.355 -20.51064 16.50362     ? 
1 1 1   16   11   39 o   37.779   9.2483   9.5094   5.6594  ?    12.807   8.9231   7.2902   7.3200   41.710   13.750   33.848   12.372 7.862434 18.49652     ? 
1 1 1   16   11   40 o   26.165   7.4140   1.2630   4.5330  ?   -7.3778   7.3415   6.5868   5.7626   20.942   9.9016   31.389   11.038 -10.44710 14.82795     ? 
1 1 1   16   11   41 o   53.393   9.0115   22.416   6.4665  ?    16.787   9.2977   27.689   8.9995   46.178   13.885   60.607   11.491 -14.42986 18.02301     ? 
1 1 1   16   11   42 o   45.248   9.3268   17.081   6.1418  ?    9.8121   11.383   20.065   7.2947   38.895   15.150   51.601   10.882 -12.70651 18.65354     ? 
1 1 1   16   11   43 o   87.374   6.8939   57.424   7.8266  ?    48.354   11.924   64.289   10.374   80.013   11.111   94.734   8.1641 -14.72105 13.78776     ? 
1 1 1   16   11   44 o   22.703   7.4208  -4.1421   5.3359  ?   -5.8846   7.6665  -2.5049   7.4311   21.841   10.262   23.565   10.722 -1.723970 14.84161     ? 
1 1 1   16   11   45 o   26.514   7.9119   1.6682   5.1660  ?   -4.7109   8.1363   5.9769   6.6868   22.970   10.721   30.058   11.638 -7.088272 15.82370     ? 
1 1 1   16   11   46 o   35.692   8.7239   9.7925   5.8759  ?    0.5359   9.0577   16.519   7.7210   27.318   12.182   44.066   12.491 -16.74813 17.44782     ? 
1 1 1   16   12    0 o  250.473   8.5636  436.016   26.485  360.000  456.283   32.367  394.952   46.073  260.091   9.3051  240.854   14.379 0.000000 0.000000  0.95 
1 1 1   16   12    1 o  238.240   5.8739  388.609   17.693   7.5000  403.336   21.891  360.867   30.045  244.995   6.6616  231.485   9.6766 13.50999 11.74785  0.86 
1 1 1   16   12    2 o   41.832   7.5920   12.165   4.3169  269.000   14.721   6.2346   9.8118   5.9833   45.838   10.382   37.826   11.081 8.011784 15.18406  0.48 
1 1 1   16   12    3 o  103.212   5.0078   71.874   6.8993  171.200   68.266   10.110   75.019   9.4385  100.766   7.4804  105.659   6.6600 -4.893272 10.01554  0.70 
1 1 1   16   12    4 o  441.372   5.4332  1310.07   32.163  202.300  1300.32   45.653  1319.68   45.318  439.733   7.7402  443.012   7.6267 -3.278137 10.86632  0.95 
1 1 1   16   12    5 f  166.650   5.1340  189.007   11.335  258.100  211.522   15.542  163.428   16.566  177.421   6.5310  155.880   7.9234 21.54120 10.26808  0.70 
1 1 1   16   12    6 o  194.691   5.9143  254.267   15.297  ?   249.574   20.195  260.586   23.430  192.630   7.8161  196.752   8.8782 -4.121628 11.82852     ? 
1 1 1   16   12    7 o  101.924   5.7260   69.532   7.7985  ?    73.964   11.659   65.943   10.491  104.840   8.2909   99.008   7.8998 5.832642 11.45192     ? 
1 1 1   16   12    8 o  241.626   5.4485  392.419   17.650  ?   404.404   25.431  381.281   24.516  245.180   7.7332  238.072   7.6773 7.107498 10.89693     ? 
1 1 1   16   12    9 o  179.717   5.9457  217.388   14.186  ?   216.931   18.764  217.997   21.675  179.546   7.7915  179.887   8.9832 -0.3401337 11.89138     ? 
1 1 1   16   12   10 o  190.415   5.4017  243.918   13.790  ?   246.791   19.838  241.233   19.183  191.492   7.7238  189.338   7.5535 2.153946 10.80334     ? 
1 1 1   16   12   11 o  101.875   5.5095   69.735   7.5207  ?    66.949   10.356   72.844   10.940   99.728   7.7421  104.021   7.8407 -4.293213 11.01893     ? 
1 1 1   16   12   12 o  162.531   5.1616  178.040   11.032  ?   176.381   17.363  179.163   14.287  161.839   7.9988  163.222   6.5260 -1.383514 10.32321     ? 
1 1 1   16   12   13 o  146.698   6.7775  135.823   10.346  ?   160.520   25.021  130.730   11.363  153.951   12.117  139.445   6.0754 14.50629 13.55505     ? 
1 1 1   16   12   14 o  137.180   5.9018  129.282   10.276  ?   118.909   17.259  134.979   12.791  132.717   9.6952  141.643   6.7325 -8.925537 11.80357     ? 
1 1 1   16   12   15 o   89.903   8.8046   58.773   8.2792  ?    50.272   17.460   61.239   9.4036   84.443   16.001   95.363   7.3517 -10.91992 17.60916     ? 
1 1 1   16   12   16 o   96.692   6.7107   64.086   8.4181  ?    59.330   13.480   67.126   10.778   93.608   10.736   99.776   8.0536 -6.168419 13.42135     ? 
1 1 1   16   12   17 o  341.970   5.0752  788.069   23.277  ?   777.038   32.944  799.065   32.893  339.567   7.2332  344.372   7.1211 -4.804932 10.15030     ? 
1 1 1   16   12   18 o  297.222   5.3705  596.735   21.170  ?   602.434   27.998  589.127   32.348  299.010   6.9809  295.435   8.1632 3.575623 10.74109     ? 
1 1 1   16   12   19 o  110.913   5.6715   83.088   8.3030  ?    83.279   10.829   82.816   12.934  111.133   7.2648  110.693   8.7112 0.4401779 11.34293     ? 
1 1 1   16   12   20 o  227.803   5.1254  349.402   15.546  ?   344.393   20.702  355.879   23.543  226.011   6.8291  229.595   7.6449 -3.584488 10.25087     ? 
1 1 1   16   12   21 o  119.217   5.0207   95.896   8.0270  ?    96.429   11.471   95.385   11.236  119.536   7.1548  118.898   7.0455 0.6374817 10.04143     ? 
1 1 1   16   12   22 o  137.878   4.9280  128.217   9.1094  ?   133.881   13.038  122.817   12.732  140.859   6.9009  134.897   7.0369 5.962326 9.856041     ? 
1 1 1   16   12   23 o   53.925   7.1316   20.670   4.9609  ?    15.917   7.2768   24.798   6.7811   47.342   11.560   60.507   8.3554 -13.16476 14.26330     ? 
1 1 1   16   12   24 o   99.861   5.2666   67.428   7.0342  ?    74.500   10.100   60.765   9.8027  104.976   7.1728   94.747   7.7136 10.22898 10.53324     ? 
1 1 1   16   12   25 o   60.952   7.0954   25.823   5.4711  ?    16.852   7.4342   36.422   8.0809   48.630   11.566   73.275   8.2220 -24.64505 14.19075     ? 
1 1 1   16   12   26 f   80.054   6.5756   45.079   6.8067  ?    37.043   10.524   50.858   8.9244   73.517   10.673   86.592   7.6838 -13.07499 13.15119     ? 
1 1 1   16   12   27 o  212.947   5.2319  305.655   14.785  ?   320.867   22.851  294.701   19.390  217.326   7.8390  208.568   6.9313 8.757538 10.46386     ? 
1 1 1   16   12   28 o   98.948   26.680   84.995   50.007  ?    61.411   70.683  108.631   70.759   90.152   36.850  107.743   38.592 -17.59126 53.35999     ? 
1 1 1   16   12   29 o   24.498   7.2632   0.0804   4.1626  ?    3.2648   5.9388  -2.9948   5.8361   27.779   10.908   21.217   9.5931 6.561846 14.52637     ? 
1 1 1   16   12   30 f   30.752   8.3867   4.4342   4.7262  ?    5.2798   7.9426   3.9706   5.8806   32.932   12.703   28.573   10.954 4.359097 16.77341     ? 
1 1 1   16   12   31 o   85.805   6.0997   50.516   7.0036  ?    50.591   9.5885   50.429   10.254   85.942   8.3181   85.669   8.9239 0.2722855 12.19945     ? 
1 1 1   16   12   32 o  248.111   6.0955  415.893   19.156  ?   403.768   23.363  440.766   33.462  243.513   7.1529  252.709   9.8720 -9.195801 12.19098     ? 
1 1 1   16   12   33 o   62.574   8.5252   28.197   6.9689  ?    30.724   9.5407   25.306   10.204   66.449   10.705   58.699   13.271 7.749237 17.05047     ? 
1 1 1   16   12   34 o  114.982   5.6593   90.773   8.7104  ?    88.414   11.886   93.511   12.802  113.439   7.8118  116.525   8.1908 -3.085930 11.31865     ? 
1 1 1   16   12   35 o   59.770   8.4363   25.589   6.4528  ?    30.609   10.138   22.170   8.3663   64.606   12.145   54.933   11.712 9.672482 16.87252     ? 
1 1 1   16   12   36 o  105.350   6.2783   80.017   8.5239  ?    62.536   12.961   93.340   11.315   94.194   10.258  116.505   7.2410 -22.31020 12.55658     ? 
1 1 1   16   12   37 o   44.394   8.2410   14.614   5.2145  ?    20.871   7.4738   8.6800   7.2789   53.182   10.845   35.607   12.411 17.57472 16.48199     ? 
1 1 1   16   12   38 o   98.008   6.3469   67.168   8.2374  ?    69.424   12.778   65.564   10.775   99.082   9.6151   96.934   8.2874 2.148293 12.69375     ? 
1 1 1   16   12   39 o   94.133   6.2929   62.448   7.8817  ?    53.161   11.036   72.116   11.260   86.672   9.4930  101.594   8.2635 -14.92207 12.58580     ? 
1 1 1   16   12   40 o   45.219   9.7389   15.979   6.2473  ?    15.204   10.952   16.353   7.6063   44.326   15.237   46.112   12.134 -1.785694 19.47778     ? 
1 1 1   16   12   41 o   39.115   11.472   7.2315   10.196  ?   -0.5975   15.983   12.605   13.241   35.770   16.050   42.460   16.395 -6.689953 22.94329     ? 
1 1 1   16   12   42 o   66.844   9.1841   35.963   7.7207  ?    31.346   12.591   38.745   9.7737   60.968   15.394   72.719   10.020 -11.75070 18.36827     ? 
1 1 1   16   12   43 o   45.249   9.1721   16.868   5.8714  ?    15.430   8.7714   18.036   7.9031   43.223   13.579   47.274   12.334 -4.050743 18.34414     ? 
1 1 1   16   12   44 o   36.698   9.7847   5.0316   6.6477  ?   -2.1605   7.8967   22.527   12.316   24.278   11.049   49.118   16.152 -24.83968 19.56933     ? 
1 1 1   16   12   45 o   30.514   8.7344   5.4912   5.5776  ?    4.1656   8.0644   6.7068   7.7224   29.384   12.270   31.643   12.435 -2.258932 17.46888     ? 
1 1 1   16   12   46 o   39.632   9.0904   14.091   5.5301  ?    14.776   7.8468   13.415   7.7950   40.541   12.856   38.722   12.855 1.818314 18.18088     ? 
1 1 1   16   13    0 o  119.307   8.6148  100.505   12.655  ?    92.960   21.058  104.770   15.832  114.891   14.256  123.723   9.6764 -0.000000 0.000000     ? 
1 1 1   16   13    1 f  344.806   7.7250  785.917   28.980  ?   774.604   32.453  830.444   64.385  339.411   7.1287  350.201   13.707 -10.79053 15.44993     ? 
1 1 1   16   13    2 o  264.597   7.8346  475.704   24.248  ?   479.093   28.160  465.987   47.683  266.848   7.8677  262.345   13.551 4.502563 15.66921     ? 
1 1 1   16   13    3 o  117.802   8.2460   93.210   12.383  ?    92.047   15.253   95.458   21.207  116.859   9.7315  118.745   13.315 -1.885605 16.49195     ? 
1 1 1   16   13    4 o  111.981   6.2015   84.424   9.2633  ?    84.181   12.455   84.724   13.857  111.826   8.3040  112.137   9.2130 -0.3109207 12.40306     ? 
1 1 1   16   13    5 o  234.128   6.0802  370.126   18.809  ?   374.941   24.659  363.426   29.088  236.041   7.7886  232.214   9.3389 3.827301 12.16047     ? 
1 1 1   16   13    6 o   42.227   7.1370   11.727   4.5410  ?    20.891   6.5693   3.3410   6.2841   55.687   8.7951   28.767   11.242 26.91999 14.27399     ? 
1 1 1   16   13    7 o  201.514   5.1034  274.712   13.673  ?   286.444   18.404  260.259   20.427  206.391   6.6481  196.638   7.7448 9.753418 10.20682     ? 
1 1 1   16   13    8 o  105.487   5.3957   74.514   7.5644  ?    61.419   10.322   89.705   11.117   95.505   8.0578  115.468   7.1782 -19.96318 10.79143     ? 
1 1 1   16   13    9 o   83.626   6.3086   48.138   6.9261  ?    39.704   10.258   55.204   9.3893   76.699   9.9716   90.553   7.7305 -13.85470 12.61715     ? 
1 1 1   16   13   10 o  223.287   5.9070  344.180   16.396  ?   313.211   28.588  359.361   20.016  215.411   9.8943  231.164   6.4554 -15.75294 11.81394     ? 
1 1 1   16   13   11 o  329.943   6.0233  721.744   25.101  ?   769.062   44.218  699.246   30.490  337.534   9.7669  322.351   7.0518 15.18362 12.04661     ? 
1 1 1   16   13   12 o  205.684   6.0181  284.742   16.217  ?   287.300   25.924  283.098   20.786  206.329   9.3674  205.038   7.5579 1.291168 12.03624     ? 
1 1 1   16   13   13 o   68.900   6.7936   31.719   5.9514  ?    33.133   10.295   31.009   7.2934   69.968   10.970   67.833   8.0162 2.134956 13.58713     ? 
1 1 1   16   13   14 o   94.611   5.7779   61.162   7.1852  ?    65.064   9.4579   55.837   11.049   98.287   7.1742   90.935   9.0591 7.351364 11.55580     ? 
1 1 1   16   13   15 o  108.718   5.0427   79.697   7.3479  ?    77.220   10.479   82.092   10.306  107.044   7.2987  110.393   6.9601 -3.349472 10.08537     ? 
1 1 1   16   13   16 o  187.191   5.4765  236.326   13.741  ?   237.051   19.812  235.654   19.075  187.449   7.8800  186.934   7.6076 0.5153656 10.95306     ? 
1 1 1   16   13   17 f   92.598   6.1142   60.320   7.2705  ?    46.975   11.209   70.012   9.5528   83.273   10.035  101.924   6.9876 -18.65144 12.22844     ? 
1 1 1   16   13   18 o  117.716   5.0076   93.424   7.9033  ?    97.203   11.258   89.751   11.098  120.072   6.9903  115.361   7.1721 4.710648 10.01521     ? 
1 1 1   16   13   19 o  149.645   5.3210  151.655   10.525  ?   154.018   13.824  148.396   16.236  151.125   6.8197  148.164   8.1697 2.961197 10.64202     ? 
1 1 1   16   13   20 o  137.884   4.8953  128.348   9.0475  ?   124.570   12.896  132.011   12.697  135.866   7.0766  139.902   6.7661 -4.036224 9.790677     ? 
1 1 1   16   13   21 o   75.094   5.8364   38.122   5.8544  ?    43.012   8.4443   33.595   8.1236   79.755   7.8937   70.432   8.5992 9.323784 11.67287     ? 
1 1 1   16   13   22 o  126.300   5.0190  108.053   8.4781  ?    99.945   12.094  115.890   11.889  121.586   7.4156  131.014   6.7655 -9.427956 10.03807     ? 
1 1 1   16   13   23 o   55.017   7.0066   21.222   5.0028  ?    18.114   7.2665   24.023   6.8979   50.537   11.030   59.496   8.6437 -8.959179 14.01312     ? 
1 1 1   16   13   24 o  136.926   4.9535  127.114   9.0747  ?   118.845   12.976  135.031   12.696  132.507   7.3007  141.345   6.6968 -8.838242 9.906936     ? 
1 1 1   16   13   25 o  217.832   4.8230  321.216   14.087  ?   311.763   19.927  330.658   19.917  214.598   6.9231  221.066   6.7169 -6.467819 9.646007     ? 
1 1 1   16   13   26 o   66.981   6.5996   30.615   5.9178  ?    28.087   8.2340   33.316   8.5109   64.091   9.5783   69.870   9.0815 -5.779106 13.19911     ? 
1 1 1   16   13   27 o   76.711   8.5784   42.274   8.0476  ?    38.685   13.666   44.180   9.9573   73.056   14.458   80.367   9.2371 -7.311699 17.15681     ? 
1 1 1   16   13   28 o   82.067   5.7968   46.336   6.3241  ?    40.863   9.1621   51.317   8.7399   77.286   8.8384   86.849   7.5028 -9.562973 11.59350     ? 
1 1 1   16   13   29 o  163.063   5.7054  181.627   12.462  ?   190.403   17.524  172.647   17.727  167.138   7.8170  158.988   8.3126 8.150864 11.41076     ? 
1 1 1   16   13   30 o  156.710   6.3731  168.769   13.277  ?   168.453   17.645  169.180   20.158  156.796   8.3898  156.623   9.5957 0.1732635 12.74620     ? 
1 1 1   16   13   31 o   64.209   7.3213   28.400   6.2887  ?    26.625   8.5250   30.520   9.3146   62.039   10.245   66.379   10.462 -4.340343 14.64265     ? 
1 1 1   16   13   32 o  114.459   8.2670   92.460   10.447  ?    93.096   11.853   90.245   22.116  116.749   7.5691  112.168   14.700 4.580734 16.53394     ? 
1 1 1   16   13   33 o  107.315   5.6450   79.225   8.1196  ?    77.069   11.591   81.302   11.378  105.820   8.1661  108.811   7.7960 -2.990685 11.28995     ? 
1 1 1   16   13   34 o   30.588   7.8071   3.1925   5.2782  ?  -12.5092   9.0705   11.231   6.4902   21.844   10.512   39.333   11.546 -17.48805 15.61413     ? 
1 1 1   16   13   35 o   52.212   8.4105   19.763   5.7581  ?    24.927   8.7539   15.825   7.6447   58.271   11.608   46.154   12.174 12.11696 16.82097     ? 
1 1 1   16   13   36 o   92.664   5.9373   59.911   7.3719  ?    63.098   10.449   56.753   10.402   95.208   8.1826   90.120   8.6052 5.087807 11.87454     ? 
1 1 1   16   13   37 o   44.013   9.2091   14.648   5.7804  ?    14.565   8.9033   14.709   7.6000   43.888   13.663   44.137   12.351 -0.2492905 18.41815     ? 
1 1 1   16   13   38 o   53.817   7.9277   22.060   5.6840  ?    12.745   8.1691   30.803   7.9138   41.398   13.117   66.236   8.9078 -24.83731 15.85538     ? 
1 1 1   16   13   39 o   46.248   9.2023   15.953   6.4181  ?    25.089   9.3696   7.8770   8.8095   57.123   12.570   35.374   13.443 21.74988 18.40452     ? 
1 1 1   16   13   40 o   25.240   7.0789   1.1196   4.0942  ?    6.5566   5.5013  -5.6307   6.1298   30.982   10.790   19.497   9.1657 11.48542 14.15783     ? 
1 1 1   16   13   41 o   29.755   9.0848   1.7573   6.4145  ?   -0.0242   10.968   2.6834   7.9079   30.613   13.542   28.897   12.114 1.715757 18.16951     ? 
1 1 1   16   13   42 o   38.148   9.6764   9.7668   6.6507  ?    18.258   10.140   3.3566   8.8103   46.288   14.608   30.007   12.694 16.28120 19.35281     ? 
1 1 1   16   13   43 o   29.302   8.3170   3.9381   5.2886  ?   -1.0404   7.7393   8.2994   7.2438   24.987   11.193   33.617   12.305 -8.630325 16.63391     ? 
1 1 1   16   13   44 o   82.723   7.4020   52.646   8.1342  ?    54.177   10.932   50.748   12.175   84.900   9.6001   80.546   11.269 4.353981 14.80404     ? 
1 1 1   16   13   45 o   30.174   7.1547   0.3772   5.0426  ?  -15.9806   7.1674   16.409   7.0957   16.290   8.1242   44.059   11.780 -27.76944 14.30942     ? 
1 1 1   16   14    0 o  150.544   8.0986  152.090   15.796  ?   170.127   25.587  140.982   20.080  157.493   12.284  143.594   10.557 -0.000000 0.000000     ? 
1 1 1   16   14    1 o  264.704   5.5673  471.736   19.756  ?   471.712   28.406  471.758   27.494  264.681   8.0014  264.728   7.7431 -0.4663086E-01 11.13453     ? 
1 1 1   16   14    2 o   91.746   5.1621   56.872   6.3019  ?    54.621   9.4216   58.694   8.4775   90.075   7.7983   93.417   6.7658 -3.341743 10.32420     ? 
1 1 1   16   14    3 o  253.330   5.4959  432.687   18.638  ?   402.826   26.418  462.280   26.299  244.579   8.0529  262.081   7.4813 -17.50188 10.99175     ? 
1 1 1   16   14    4 o   37.908   8.3101   9.7068   4.6360  ?    8.9765   7.2109   10.221   6.0526   37.336   12.363   38.480   11.108 -1.143272 16.62026     ? 
1 1 1   16   14    5 o   59.364   6.8827   21.273   5.0363  ?    33.473   9.3521   16.289   5.9771   70.423   9.9009   48.306   9.5633 22.11673 13.76533     ? 
1 1 1   16   14    6 o  125.503   5.8690  107.325   9.1378  ?   102.889   16.226  109.386   11.058  123.469   9.7976  127.536   6.4644 -4.066284 11.73803     ? 
1 1 1   16   14    7 o  233.504   5.8977  376.357   17.134  ?   342.630   29.831  392.962   20.931  225.287   9.8719  241.721   6.4557 -16.43477 11.79538     ? 
1 1 1   16   14    8 o   36.444   7.7023   8.6206   3.7304  ?    10.041   7.1633   8.0920   4.3696   38.797   12.282   34.090   9.2987 4.706608 15.40464     ? 
1 1 1   16   14    9 f  341.504   6.0711  774.603   26.166  ?   820.611   46.105  752.743   31.781  348.586   9.8609  334.422   7.0851 14.16446 12.14229     ? 
1 1 1   16   14   10 o   95.603   5.8425   61.524   7.4734  ?    62.821   11.011   60.417   10.176   96.521   8.5051   94.685   8.0127 1.835983 11.68505     ? 
1 1 1   16   14   11 o  188.050   5.1180  239.627   12.804  ?   252.292   17.333  224.414   18.996  193.612   6.6744  182.488   7.7607 11.12408 10.23598     ? 
1 1 1   16   14   12 o  112.857   5.4062   86.625   8.1096  ?    95.645   11.174   76.587   11.788  119.167   6.9908  106.547   8.2485 12.62021 10.81244     ? 
1 1 1   16   14   13 o  140.886   5.4834  132.068   9.4068  ?   138.154   17.637  129.648   11.121  142.965   9.1975  138.808   5.9730 4.156448 10.96679     ? 
1 1 1   16   14   14 o   38.013   8.2668   9.7578   4.6553  ?    11.402   6.6392   8.1678   6.5293   40.498   11.618   35.527   11.764 4.971313 16.53360     ? 
1 1 1   16   14   15 o   65.256   6.5234   28.269   5.6315  ?    25.782   7.2728   31.994   8.8997   61.764   8.7789   68.748   9.6513 -6.984741 13.04673     ? 
1 1 1   16   14   16 o  116.714   4.9784   91.966   7.7830  ?    87.569   11.098   96.222   10.918  113.945   7.2612  119.483   6.8128 -5.537590 9.956884     ? 
1 1 1   16   14   17 o  225.116   7.5298  343.625   18.190  ?   345.664   40.602  343.113   20.346  224.643   13.475  225.590   6.7240 -0.9473724 15.05954     ? 
1 1 1   16   14   18 o  112.565   5.5581   84.313   8.2826  ?    93.580   13.030   78.030   10.729  117.632   8.2585  107.499   7.4410 10.13268 11.11629     ? 
1 1 1   16   14   19 f  323.782   5.4456  707.504   23.404  ?   701.952   30.898  714.977   35.848  322.465   7.1437  325.098   8.2209 -2.633545 10.89111     ? 
1 1 1   16   14   20 o  161.666   4.8131  176.400   10.435  ?   177.695   14.924  175.161   14.596  162.238   6.8581  161.093   6.7550 1.145203 9.626215     ? 
1 1 1   16   14   21 o  129.985   5.1839  113.513   9.0083  ?   104.579   12.167  124.350   13.401  124.367   7.2940  135.603   7.3680 -11.23581 10.36771     ? 
1 1 1   16   14   22 o  188.672   4.7912  240.429   12.122  ?   246.860   17.345  234.288   16.949  191.139   6.7655  186.204   6.7861 4.934998 9.582455     ? 
1 1 1   16   14   23 o  195.030   4.8107  257.262   12.583  ?   255.344   17.894  259.138   17.697  194.296   6.8663  195.764   6.7397 -1.468613 9.621341     ? 
1 1 1   16   14   24 o  138.095   4.9163  129.139   9.1058  ?   129.911   12.966  128.388   12.791  138.497   6.9798  137.693   6.9256 0.8036041 9.832680     ? 
1 1 1   16   14   25 o   65.229   6.2420   29.102   5.4446  ?    27.168   7.8151   30.927   7.5896   63.065   9.2389   67.394   8.3961 -4.328976 12.48409     ? 
1 1 1   16   14   26 o  184.469   4.8463  230.759   11.990  ?   233.658   17.086  227.947   16.830  185.607   6.8630  183.331   6.8443 2.277008 9.692532     ? 
1 1 1   16   14   27 o  116.862   5.1562   93.433   8.0189  ?    81.073   11.434  105.396   11.249  109.091   7.8143  124.634   6.7291 -15.54325 10.31233     ? 
1 1 1   16   14   28 o   60.722   7.6139   27.257   5.7780  ?    20.379   9.0245   32.036   7.5219   52.948   12.840   68.497   8.1871 -15.54909 15.22779     ? 
1 1 1   16   14   29 f   22.655   6.9442  -1.5934   4.1710  ?   -7.7277   6.6882   2.3109   5.3357   19.808   9.3908   25.501   10.232 -5.692820 13.88842     ? 
1 1 1   16   14   30 o   51.739   9.8042   19.533   6.8843  ?    18.922   9.0679   20.365   10.577   50.872   13.182   52.606   14.516 -1.734169 19.60849     ? 
1 1 1   16   14   31 o   27.107   7.9316   1.4447   4.8067  ?    3.8272   6.4712  -1.4877   7.1793   29.157   11.405   25.058   11.026 4.098715 15.86320     ? 
1 1 1   16   14   32 o   25.009   7.6892  -1.7906   4.8885  ?   -5.1039   6.4758   2.5991   7.4538   20.894   9.6882   29.125   11.943 -8.231768 15.37831     ? 
1 1 1   16   14   33 o  148.038   6.5955  154.923   12.673  ?   142.223   20.148  163.236   16.302  142.167   10.566  153.910   7.8967 -11.74341 13.19094     ? 
1 1 1   16   14   34 o   33.606   7.9628   4.2949   5.2613  ?   -5.8622   7.3191   15.155   7.5682   22.008   10.237   45.203   12.199 -23.19478 15.92566     ? 
1 1 1   16   14   35 o  110.231   5.9699   83.272   8.7420  ?    74.256   11.439   95.933   13.555  103.273   8.2579  117.188   8.6236 -13.91523 11.93984     ? 
1 1 1   16   14   36 o   69.815   7.8443   38.061   6.6376  ?    23.796   10.043   49.124   8.8447   55.578   13.586   84.052   7.8453 -28.47425 15.68861     ? 
1 1 1   16   14   37 o   58.150   7.6456   24.849   5.7432  ?    25.449   8.1174   24.247   8.1269   58.936   10.661   57.364   10.962 1.571938 15.29117     ? 
1 1 1   16   14   38 o   39.570   9.0896   11.683   5.4826  ?    11.659   8.4779   11.701   7.1879   39.685   13.409   39.455   12.275 0.2293015 18.17923     ? 
1 1 1   16   14   39 o   96.337   5.9796   65.827   7.6888  ?    60.326   11.062   70.968   10.694   92.133   8.9517  100.541   7.9302 -8.407455 11.95915     ? 
1 1 1   16   14   40 o   89.837   6.2120   57.454   7.4851  ?    57.624   10.553   57.282   10.618   89.996   8.7427   89.678   8.8273 0.3178406 12.42403     ? 
1 1 1   16   14   41 o   61.038   8.8841   30.573   7.0851  ?    22.485   10.589   37.130   9.5336   51.333   14.655   70.742   10.047 -19.40953 17.76827     ? 
1 1 1   16   14   42 o   48.735   8.8181   21.477   6.8213  ?    5.6834   11.686   29.639   8.4009   34.348   14.580   63.122   9.9225 -28.77353 17.63615     ? 
1 1 1   16   14   43 o   38.627   9.0749   10.788   6.5697  ?   -0.5990   9.4470   21.453   9.1425   27.247   12.273   50.008   13.371 -22.76118 18.14972     ? 
1 1 1   16   14   44 o   31.458   9.0071   6.3531   5.9036  ?    6.9456   7.9514   5.6253   8.8127   31.798   12.579   31.117   12.895 0.6801929 18.01426     ? 
1 1 1   16   14   45 o   21.766   6.9953  -1.9999   4.5999  ?    1.4341   6.2968  -5.9293   6.7357   24.023   10.454   19.508   9.2984 4.515070 13.99069     ? 
1 1 1   16   15    0 o   37.740   11.658   14.191   6.5766  ?    17.145   8.3105   9.2418   10.758   44.008   15.506   31.472   17.412 0.000000 0.000000     ? 
1 1 1   16   15    1 f  282.816   7.5837  529.743   22.751  ?   558.963   52.241  522.903   25.274  286.848   13.578  278.784   6.7590 8.063934 15.16737     ? 
1 1 1   16   15    2 o   77.328   9.1504   39.883   6.7052  ?    43.493   17.187   39.235   7.2822   78.304   16.863   76.351   7.1109 1.953316 18.30076     ? 
1 1 1   16   15    3 o  115.680   5.5271   83.543   8.1300  ?   111.588   14.619   70.987   9.7821  128.662   8.4714  102.698   7.1014 25.96416 11.05414     ? 
1 1 1   16   15    4 o   86.726   7.1980   51.061   8.3271  ?    45.511   11.881   56.419   11.674   82.032   10.798   91.420   9.5204 -9.388695 14.39594     ? 
1 1 1   16   15    5 o  202.367   5.3862  276.166   14.602  ?   265.946   20.914  285.885   20.395  198.683   7.8479  206.051   7.3795 -7.367599 10.77247     ? 
1 1 1   16   15    6 o  286.482   5.2026  550.860   19.731  ?   563.886   30.625  541.615   25.799  289.279   7.8928  283.685   6.7803 5.594147 10.40520     ? 
1 1 1   16   15    7 o   45.319   7.0189   14.521   4.1062  ?    12.607   6.7277   15.658   5.1837   42.441   11.522   48.196   8.0187 -5.754982 14.03780     ? 
1 1 1   16   15    8 o  210.561   4.7078  299.754   13.237  ?   274.679   19.046  323.183   18.410  201.960   7.0309  219.161   6.2627 -17.20029 9.415698     ? 
1 1 1   16   15    9 o   95.173   5.0374   61.352   6.3604  ?    58.578   9.6116   63.512   8.4837   93.214   7.6876   97.132   6.5117 -3.918358 10.07482     ? 
1 1 1   16   15   10 o  267.944   4.8122  485.123   17.226  ?   438.265   24.481  531.072   24.242  255.027   7.1568  280.862   6.4351 -25.83450 9.624431     ? 
1 1 1   16   15   11 o  166.023   4.6672  186.062   10.362  ?   178.840   15.069  192.539   14.272  162.929   6.8956  169.118   6.2915 -6.189240 9.334482     ? 
1 1 1   16   15   12 o   94.044   5.0822   59.689   6.3606  ?    59.021   9.5859   60.215   8.5018   93.543   7.6401   94.546   6.7041 -1.003365 10.16447     ? 
1 1 1   16   15   13 o  143.339   5.7555  137.751   10.480  ?   141.795   18.101  135.712   12.854  144.759   9.3224  141.919   6.7524 2.839523 11.51095     ? 
1 1 1   16   15   14 o  257.613   5.2102  448.357   17.774  ?   443.849   27.333  451.660   23.395  256.364   7.9489  258.863   6.7380 -2.499207 10.42046     ? 
1 1 1   16   15   15 o  157.840   4.7420  168.065   10.034  ?   162.632   14.253  173.403   14.127  155.293   6.8427  160.388   6.5669 -5.095291 9.484037     ? 
1 1 1   16   15   16 o  225.400   5.1348  340.437   15.387  ?   325.213   20.268  361.148   23.641  219.569   6.8821  231.230   7.6224 -11.66087 10.26958     ? 
1 1 1   16   15   17 o   70.379   8.2064   34.511   7.5160  ?    31.189   10.891   37.532   10.386   66.465   12.679   74.293   10.422 -7.828300 16.41280     ? 
1 1 1   16   15   18 o  213.316   4.7652  307.150   13.631  ?   301.790   19.346  312.435   19.210  211.451   6.8213  215.181   6.6557 -3.729828 9.530393     ? 
1 1 1   16   15   19 o   98.752   5.7015   65.857   7.4763  ?    64.769   9.8615   67.328   11.465   97.859   7.5131   99.646   8.5780 -1.787148 11.40302     ? 
1 1 1   16   15   20 o  174.561   4.8116  205.868   11.265  ?   206.711   16.012  205.042   15.852  174.911   6.8251  174.211   6.7840 0.6995850 9.623135     ? 
1 1 1   16   15   21 o   34.196   7.1181   5.8580   4.1141  ?    15.152   6.3209  -0.9736   5.4192   46.209   10.444   22.183   9.6743 24.02630 14.23612     ? 
1 1 1   16   15   22 o  246.649   4.8507  411.643   16.046  ?   416.891   22.877  406.560   22.513  248.193   6.8719  245.106   6.8479 3.086487 9.701405     ? 
1 1 1   16   15   23 o  121.812   5.5463  101.838   8.8746  ?    95.145   13.770  106.594   11.607  118.177   8.6869  125.448   6.8981 -7.269997 11.09258     ? 
1 1 1   16   15   24 o   96.610   5.3682   63.543   6.9315  ?    57.384   9.7954   69.721   9.8100   91.851   7.9508  101.369   7.2150 -9.518585 10.73646     ? 
1 1 1   16   15   25 o  100.061   7.0662   66.467   9.1835  ?    60.045   11.419   78.229   15.453   93.662   9.0894  106.459   10.822 -12.79755 14.13240     ? 
1 1 1   16   15   26 o   71.629   6.0581   34.946   5.7972  ?    39.571   8.4459   30.826   7.9716   76.141   8.2700   67.117   8.8550 9.023827 12.11628     ? 
1 1 1   16   15   27 o  183.567   5.1915  229.959   12.689  ?   234.594   17.056  224.214   18.991  185.822   6.8431  181.312   7.8088 4.510071 10.38299     ? 
1 1 1   16   15   28 o   44.363   8.2846   14.566   5.0895  ?    17.505   6.7524   10.700   7.7445   49.367   10.519   39.359   12.802 10.00819 16.56914     ? 
1 1 1   16   15   29 o   31.509   9.0072   3.6107   5.8146  ?    4.9492   7.2946   1.2780   9.6296   31.658   12.184   31.360   13.269 0.2986012 18.01445     ? 
1 1 1   16   15   30 o   67.090   8.1567   31.962   7.1387  ?    27.630   9.9263   36.603   10.274   61.640   12.435   72.541   10.559 -10.90070 16.31330     ? 
1 1 1   16   15   31 o  197.174   5.3948  264.877   14.160  ?   252.030   18.731  282.010   21.632  191.836   7.2796  202.513   7.9638 -10.67676 10.78959     ? 
1 1 1   16   15   32 o   83.825   8.8779   53.722   9.1109  ?    37.264   13.812   66.398   12.122   69.979   15.154   97.671   9.2532 -27.69230 17.75582     ? 
1 1 1   16   15   33 o   84.735   5.9657   50.051   6.7363  ?    45.236   9.7360   54.472   9.3300   80.612   9.0044   88.858   7.8282 -8.245110 11.93146     ? 
1 1 1   16   15   34 o  102.457   5.8058   73.586   7.9116  ?    79.242   10.820   67.088   11.598  107.012   7.5384   97.902   8.8319 9.109390 11.61159     ? 
1 1 1   16   15   35 o   33.552   8.5720   7.2860   5.0884  ?    3.4112   8.2488   9.6662   6.4651   30.561   12.551   36.543   11.678 -5.982475 17.14395     ? 
1 1 1   16   15   36 o   87.343   6.0551   53.921   6.9880  ?    44.354   9.9965   63.064   9.7724   79.317   9.3963   95.369   7.6396 -16.05238 12.11011     ? 
1 1 1   16   15   37 o   38.691   8.0117   9.8735   5.1004  ?    19.148   7.4535   1.7064   6.9944   50.401   11.304   26.980   11.356 23.42091 16.02332     ? 
1 1 1   16   15   38 o   22.303   7.1645  -4.2612   4.6729  ?    0.6884   7.2962  -7.7033   6.0845   26.411   11.372   18.196   8.7175 8.214779 14.32899     ? 
1 1 1   16   15   39 o   57.558   9.1857   22.869   9.1234  ?   -2.6241   12.416   52.791   13.451   30.926   13.987   84.190   11.912 -53.26484 18.37147     ? 
1 1 1   16   15   40 o   60.611   8.0694   29.415   6.2769  ?    17.218   8.9554   41.193   8.8004   45.705   13.601   75.517   8.6883 -29.81212 16.13884     ? 
1 1 1   16   15   41 o   33.901   8.6821   8.2029   5.4804  ?    1.7847   8.9338   12.076   6.9395   28.842   12.501   38.959   12.052 -10.11717 17.36419     ? 
1 1 1   16   15   42 o   27.890   8.5951   0.6548   5.7385  ?    6.3305   9.9569  -2.1681   7.0221   32.918   13.680   22.863   10.410 10.05493 17.19028     ? 
1 1 1   16   15   43 o   33.596   8.9818   7.9326   5.9659  ?    12.706   7.9437   1.7563   9.0356   38.871   12.980   28.320   12.418 10.55094 17.96358     ? 
1 1 1   16   15   44 o   34.440   9.1303   10.195   5.7688  ?    11.675   7.3958   7.8957   9.2187   36.425   12.521   32.455   13.292 3.970776 18.26066     ? 
1 1 1   16   16    0 o  110.618   8.8923   91.463   10.729  ?    98.699   12.736   73.774   19.913  120.366   7.9690  100.869   15.899 0.000000 0.000000     ? 
1 1 1   16   16    1 o  201.403   4.8990  275.153   12.712  ?   265.930   20.963  280.517   15.987  198.592   7.8697  204.214   5.8367 -5.622162 9.797942     ? 
1 1 1   16   16    2 o  249.462   5.1887  419.901   17.042  ?   416.353   26.730  422.331   22.121  248.458   8.0208  250.466   6.5847 -2.008148 10.37746     ? 
1 1 1   16   16    3 o  223.918   5.1401  338.115   15.127  ?   336.543   23.876  339.169   19.552  223.376   7.9690  224.460   6.4944 -1.083893 10.28013     ? 
1 1 1   16   16    4 o  282.497   4.8243  537.003   18.271  ?   553.994   26.332  521.226   25.373  286.799   6.8452  278.195   6.7999 8.603241 9.648542     ? 
1 1 1   16   16    5 o  128.031   5.1469  110.261   8.8286  ?   106.123   12.136  114.914   12.867  125.490   7.2101  130.572   7.3470 -5.082420 10.29390     ? 
1 1 1   16   16    6 o  217.235   5.3924  318.806   15.683  ?   300.822   22.392  336.121   21.971  211.167   7.9057  223.304   7.3356 -12.13724 10.78478     ? 
1 1 1   16   16    7 o  114.606   5.1274   88.417   7.8747  ?    85.991   10.860   91.108   11.436  112.956   7.1679  116.255   7.3336 -3.299446 10.25478     ? 
1 1 1   16   16    8 o  136.600   5.0517  125.684   9.2390  ?   124.472   12.663  127.063   13.510  135.915   6.9461  137.285   7.3370 -1.370087 10.10342     ? 
1 1 1   16   16    9 o  109.116   4.8990   79.951   7.1308  ?    82.832   10.736   77.678   9.5385  110.845   7.2213  107.386   6.6223 3.459557 9.798049     ? 
1 1 1   16   16   10 o  131.995   4.7794  118.778   8.3598  ?   104.719   12.314  130.797   11.386  124.606   7.3678  139.384   6.0900 -14.77805 9.558869     ? 
1 1 1   16   16   11 o  302.943   4.8888  618.219   19.856  ?   637.300   28.591  600.442   27.597  307.451   6.9332  298.436   6.8943 9.014160 9.777574     ? 
1 1 1   16   16   12 o  171.354   4.6737  198.213   10.714  ?   193.493   15.620  202.406   14.723  169.389   6.8750  173.319   6.3331 -3.929657 9.347365     ? 
1 1 1   16   16   13 o   80.985   6.4783   46.305   6.2907  ?    40.115   11.494   48.952   7.5165   76.760   11.164   85.211   6.5765 -8.451332 12.95669     ? 
1 1 1   16   16   14 o  115.742   5.1632   91.524   7.6134  ?    86.870   12.800   94.071   9.4709  113.311   8.4221  118.172   5.9752 -4.861160 10.32641     ? 
1 1 1   16   16   15 o  109.132   5.4003   78.705   7.8100  ?    92.729   12.251   69.104   10.137  117.123   7.7986  101.140   7.4723 15.98262 10.80061     ? 
1 1 1   16   16   16 o   74.047   6.2157   37.130   6.0131  ?    37.357   9.6756   36.988   7.6753   74.141   9.7297   73.953   7.7377 0.1878891 12.43136     ? 
1 1 1   16   16   17 o  147.174   6.1866  147.381   11.997  ?   144.540   18.711  149.364   15.633  145.801   9.5675  148.547   7.8460 -2.745605 12.37325     ? 
1 1 1   16   16   18 f  250.216   5.6103  424.078   18.827  ?   431.473   26.744  416.811   26.510  252.389   7.9001  248.042   7.9681 4.346573 11.22060     ? 
1 1 1   16   16   19 o   84.646   6.5243   48.776   7.4021  ?    47.966   10.614   49.543   10.328   83.934   9.4278   85.357   9.0211 -1.422958 13.04851     ? 
1 1 1   16   16   20 o  128.070   5.3949  110.521   9.1898  ?   106.160   12.134  116.386   14.073  125.198   7.2257  130.943   8.0130 -5.744431 10.78977     ? 
1 1 1   16   16   21 o  203.215   5.1366  280.243   13.867  ?   277.860   21.067  282.064   18.420  202.297   7.7642  204.133   6.7274 -1.836273 10.27329     ? 
1 1 1   16   16   22 o  200.456   5.8593  274.288   14.959  ?   276.031   18.504  270.999   25.416  201.851   6.8345  199.061   9.5192 2.789749 11.71858     ? 
1 1 1   16   16   23 o  118.850   8.0733   96.741   12.742  ?    91.381   16.698  104.211   19.713  115.133   10.813  122.568   11.991 -7.434860 16.14651     ? 
1 1 1   16   16   24 o   82.765   5.6741   46.760   6.2524  ?    54.233   8.9765   39.717   8.7139   89.283   7.4957   76.247   8.5204 13.03613 11.34825     ? 
1 1 1   16   16   25 o   60.243   6.7652   25.538   5.2695  ?    21.664   7.5848   29.152   7.3264   55.155   10.638   65.330   8.3609 -10.17514 13.53047     ? 
1 1 1   16   16   26 o   42.774   7.6200   12.985   4.4655  ?    17.500   6.5257   9.0087   6.1239   49.484   10.172   36.065   11.349 13.41900 15.23991     ? 
1 1 1   16   16   27 o   60.936   6.7811   26.183   5.3545  ?    22.655   7.7112   29.469   7.4408   56.309   10.599   65.562   8.4613 -9.253853 13.56212     ? 
1 1 1   16   16   28 o   36.372   8.1076   8.4974   4.6156  ?    4.4972   6.2267   13.376   6.8765   29.687   11.297   43.058   11.632 -13.37084 16.21528     ? 
1 1 1   16   16   29 o   28.860   8.0940   3.4260   4.6954  ?    1.3144   7.3141   4.9063   6.1238   27.730   11.639   29.989   11.251 -2.259188 16.18799     ? 
1 1 1   16   16   30 o   35.677   8.6984   8.8243   5.6755  ?  -17.1169   14.800   13.297   6.1453   28.640   13.687   42.714   10.738 -14.07404 17.39682     ? 
1 1 1   16   16   31 o   75.117   9.2883   46.253   8.4714  ?    22.606   12.971   63.843   11.187   54.254   16.419   95.979   8.6898 -41.72455 18.57669     ? 
1 1 1   16   16   32 o   22.868   7.5344  -5.6779   5.3958  ?   -4.0711   6.5951  -8.9309   9.3838   21.753   9.9743   23.984   11.295 -2.230057 15.06882     ? 
1 1 1   16   16   33 o   84.832   6.6224   51.559   7.3167  ?    46.106   11.414   55.363   9.5329   80.398   10.585   89.266   7.9618 -8.867615 13.24477     ? 
1 1 1   16   16   34 o   82.233   6.4803   47.572   7.0573  ?    47.977   10.880   47.278   9.2730   82.223   9.8649   82.243   8.4061 -0.1979828E-01 12.96069     ? 
1 1 1   16   16   35 o   36.807   8.7035   9.5865   5.2210  ?    5.9237   7.9106   12.413   6.9497   32.790   12.669   40.823   11.937 -8.033722 17.40708     ? 
1 1 1   16   16   36 o   30.705   7.9563   5.4876   4.4622  ?    2.1821   6.2884   8.8400   6.3329   26.376   10.909   35.034   11.585 -8.658073 15.91268     ? 
1 1 1   16   16   37 o   20.494   6.5644  -4.9726   4.1911  ?  -11.1574   5.9010   1.3229   5.9536   16.134   7.9212   24.853   10.470 -8.718346 13.12879     ? 
1 1 1   16   16   38 o   53.130   14.924   18.340   18.783  ?  -15.6938   28.473   44.566   24.994   39.807   19.013   66.454   23.008 -26.64715 29.84746     ? 
1 1 1   16   16   39 o   27.053   7.9811   2.3557   4.9038  ?   -0.1104   7.1553   4.5398   6.7338   25.076   11.021   29.030   11.546 -3.953312 15.96214     ? 
1 1 1   16   16   40 o   85.162   6.6057   54.400   7.2871  ?    40.709   10.535   66.962   10.091   73.509   10.685   96.815   7.7706 -23.30607 13.21146     ? 
1 1 1   16   16   41 f   50.158   8.1232   20.596   5.6689  ?    12.403   8.0867   28.513   7.9493   38.675   13.096   61.640   9.6148 -22.96482 16.24637     ? 
1 1 1   16   16   42 o   60.749   9.4213   34.787   7.3525  ?    21.371   13.033   41.051   8.9049   47.103   16.595   74.395   8.9241 -27.29148 18.84261     ? 
1 1 1   16   16   43 o   26.372   7.9308   2.8216   5.0376  ?   -1.5909   8.3608   5.3366   6.3120   24.518   11.238   28.227   11.194 -3.708485 15.86168     ? 
1 1 1   16   17    0 o   24.576   9.7046   5.3612   4.6211  ?    6.4536   7.6828   4.7419   5.7844   26.397   14.675   22.755   12.703 -0.000000 0.000000     ? 
1 1 1   16   17    1 o  142.116   4.7708  131.525   8.8077  ?   154.080   14.813  119.190   10.955  151.171   7.3055  133.062   6.1378 18.10846 9.541683     ? 
1 1 1   16   17    2 o   47.365   7.3979   14.792   4.8367  ?    24.698   7.4048   7.4207   6.3875   60.432   9.1354   34.298   11.639 26.13406 14.79585     ? 
1 1 1   16   17    3 f  269.767   4.7880  490.910   17.304  ?   470.914   24.715  510.138   24.235  264.335   6.9709  275.200   6.5656 -10.86499 9.576050     ? 
1 1 1   16   17    4 o  137.415   5.2401  128.872   9.2986  ?   121.513   15.145  133.326   11.781  134.116   8.4188  140.714   6.2417 -6.598099 10.48023     ? 
1 1 1   16   17    5 o   44.177   6.7209   13.518   3.7441  ?    14.370   6.2506   13.041   4.6757   45.138   10.519   43.216   8.3687 1.921947 13.44181     ? 
1 1 1   16   17    6 o  114.437   5.2690   89.556   7.9678  ?   103.971   11.059   73.995   11.490  124.215   6.6376  104.660   8.1847 19.55441 10.53793     ? 
1 1 1   16   17    7 o   71.339   5.8524   34.328   5.5630  ?    39.997   8.0764   29.210   7.6736   76.961   7.8239   65.717   8.7056 11.24477 11.70470     ? 
1 1 1   16   17    8 o   52.511   6.7665   20.871   4.1923  ?    14.660   7.3761   23.835   5.0953   45.549   11.931   59.474   6.3873 -13.92448 13.53308     ? 
1 1 1   16   17    9 o   77.117   5.1997   40.100   5.2775  ?    40.371   8.3182   39.918   6.8276   77.287   8.0241   76.947   6.6153 0.3393936 10.39947     ? 
1 1 1   16   17   10 o  106.227   4.8772   76.464   6.8817  ?    73.436   10.367   78.850   9.2016  104.290   7.4109  108.163   6.3425 -3.873337 9.754435     ? 
1 1 1   16   17   11 f  101.565   4.9675   71.121   6.6086  ?    60.437   9.9971   79.412   8.8074   94.562   7.8819  108.568   6.0481 -14.00563 9.935027     ? 
1 1 1   16   17   12 o   83.167   5.7831   49.041   6.0577  ?    39.263   9.8707   54.949   7.6725   76.053   9.6763   90.282   6.3359 -14.22900 11.56610     ? 
1 1 1   16   17   13 o   34.518   7.6258   7.5263   3.6704  ?    9.7589   6.7146   6.5750   4.3832   37.920   11.875   31.116   9.5703 6.804012 15.25163     ? 
1 1 1   16   17   14 o  143.952   4.9249  139.944   9.0763  ?   140.020   15.314  139.903   11.269  143.829   7.9381  144.074   5.8313 -0.2444305 9.849792     ? 
1 1 1   16   17   15 o   27.713   7.7513   2.9358   4.2769  ?    1.8955   6.3951   3.7776   5.7527   27.116   11.084   28.310   10.838 -1.194061 15.50253     ? 
1 1 1   16   17   16 o  137.062   5.2354  126.426   9.5413  ?   122.164   12.597  132.163   14.614  134.433   6.9859  139.690   7.7996 -5.257538 10.47075     ? 
1 1 1   16   17   17 o   49.838   8.4889   16.802   5.8584  ?    27.288   8.9533   8.9516   7.7470   62.237   11.134   37.438   12.817 24.79927 16.97777     ? 
1 1 1   16   17   18 o  176.706   5.5014  211.819   13.026  ?   211.968   18.857  211.682   18.014  176.719   7.9552  176.692   7.6011 0.2728271E-01 11.00286     ? 
1 1 1   16   17   19 o   85.282   6.1062   50.739   6.7827  ?    56.323   8.9319   43.132   10.424   91.145   7.3061   79.419   9.7860 11.72522 12.21247     ? 
1 1 1   16   17   20 o   46.236   7.9261   15.806   4.9406  ?    19.487   6.5486   10.943   7.5272   52.597   9.6376   39.874   12.586 12.72366 15.85225     ? 
1 1 1   16   17   21 o  147.410   5.2064  149.075   10.151  ?   136.818   15.304  158.702   13.563  141.765   8.0485  153.054   6.6068 -11.28870 10.41289     ? 
1 1 1   16   17   22 o   23.907   7.0852   0.7042   3.8124  ?    1.5692   5.6891  -0.0009   5.1364   25.331   10.416   22.484   9.6080 2.846508 14.17045     ? 
1 1 1   16   17   23 o   40.573   8.5189   11.537   4.9084  ?    12.299   7.7127   11.019   6.3634   41.735   12.668   39.411   11.394 2.323685 17.03787     ? 
1 1 1   16   17   24 o   97.143   5.3907   64.321   7.0215  ?    63.958   10.049   64.666   9.8144   96.853   7.7358   97.433   7.5099 -0.5805435 10.78149     ? 
1 1 1   16   17   25 o  114.340   5.1390   89.364   7.8454  ?    79.588   11.083   99.182   11.107  107.954   7.6541  120.726   6.8592 -12.77221 10.27790     ? 
1 1 1   16   17   26 o  121.582   5.3923  100.981   8.7538  ?   102.193   11.873   99.537   12.957  122.488   7.2269  120.675   8.0050 1.812698 10.78466     ? 
1 1 1   16   17   27 o   19.657   6.3792  -3.7718   3.8443  ?   -6.4594   6.0357  -1.9372   4.9866   19.154   9.0324   20.159   9.0107 -1.004372 12.75839     ? 
1 1 1   16   17   28 o   96.232   5.9906   62.726   7.6404  ?    70.527   11.976   57.371   9.9221  101.086   8.8326   91.379   8.0953 9.706764 11.98118     ? 
1 1 1   16   17   29 o   41.637   8.6730   12.844   5.0725  ?    10.825   8.7817   13.854   6.2139   39.714   13.644   43.560   10.710 -3.846657 17.34595     ? 
1 1 1   16   17   30 o   81.036   8.4795   45.448   9.2166  ?    0.0000   0.0000   45.448   9.2166  ?   ?    81.036   8.4795      ?      ?     ? 
1 1 1   16   17   31 o   77.513   6.3525   42.280   6.5408  ?    38.018   9.5849   45.995   8.9480   73.571   9.7130   81.456   8.1899 -7.885216 12.70503     ? 
1 1 1   16   17   32 o   56.246   9.6738   24.987   7.0413  ?    27.026   8.4373   20.309   12.781   61.643   10.205   50.848   16.438 10.79501 19.34765     ? 
1 1 1   16   17   33 o   43.483   7.1987   11.868   5.0084  ?    26.353   7.6399   0.9516   6.6323   61.131   9.3176   25.835   10.976 35.29518 14.39745     ? 
1 1 1   16   17   34 o   67.309   8.0725   35.997   6.5984  ?    21.687   10.156   46.451   8.6802   52.891   14.070   81.727   7.9185 -28.83572 16.14497     ? 
1 1 1   16   17   35 o   30.561   8.0813   5.6679   4.4502  ?    6.0547   6.5581   5.3378   6.0586   31.287   11.661   29.835   11.191 1.451641 16.16254     ? 
1 1 1   16   17   36 o   23.620   7.0114   0.0622   3.9129  ?   -3.2768   5.2828   4.1206   5.8241   19.337   8.8888   27.903   10.846 -8.565313 14.02279     ? 
1 1 1   16   17   37 o   44.346   6.7358   13.718   4.8689  ?   -0.5011   6.7510   29.131   7.0288   24.433   10.723   64.259   8.1549 -39.82639 13.47152     ? 
1 1 1   16   17   38 o   45.401   8.2076   16.521   5.3481  ?    9.1771   7.6855   23.416   7.4468   35.309   12.711   55.492   10.387 -20.18365 16.41515     ? 
1 1 1   16   17   39 o   30.024   7.9036   3.8692   4.7440  ?    11.452   7.1167  -2.1954   6.3643   38.051   12.262   21.996   9.9750 16.05428 15.80716     ? 
1 1 1   16   17   40 o   31.781   8.6039   6.9958   5.1723  ?    5.3487   7.6422   8.3880   7.0261   30.226   12.204   33.337   12.131 -3.110281 17.20773     ? 
1 1 1   16   17   41 o   27.085   8.0063   1.9836   5.0736  ?    6.7871   7.3869  -2.3061   6.9807   31.496   12.222   22.673   10.345 8.823452 16.01268     ? 
1 1 1   16   17   42 o   34.662   9.3547   10.181   6.0142  ?    7.5881   10.715   11.374   7.2668   33.087   13.998   36.237   12.414 -3.150517 18.70936     ? 
1 1 1   16   18    0 o  241.007   6.6840  391.490   21.569  ?    0.0000   0.0000  391.490   21.569  241.007   6.6840  241.007   6.6840 -0.000000 0.000000     ? 
1 1 1   16   18    1 o  187.306   4.8466  237.634   11.690  ?   232.962   19.370  240.310   14.662  185.699   7.7766  188.912   5.7864 -3.212845 9.693182     ? 
1 1 1   16   18    2 o  143.270   5.0155  137.446   9.4558  ?   143.831   15.043  133.275   12.158  145.923   7.6855  140.615   6.4463 5.307922 10.03103     ? 
1 1 1   16   18    3 o  108.758   4.8193   79.529   6.9929  ?    82.100   10.512   77.488   9.3661  110.303   7.1049  107.213   6.5131 3.090752 9.638528     ? 
1 1 1   16   18    4 o  169.167   4.6348  193.256   10.486  ?   188.294   15.313  197.637   14.389  167.081   6.8328  171.254   6.2641 -4.173157 9.269612     ? 
1 1 1   16   18    5 o   83.466   6.2105   46.968   6.8104  ?    48.151   10.836   46.196   8.7555   84.255   9.5888   82.677   7.8954 1.578102 12.42107     ? 
1 1 1   16   18    6 o   36.776   7.1027   8.8652   3.4138  ?    11.509   6.1002   7.6596   4.1193   40.455   10.967   33.096   9.0288 7.358242 14.20548     ? 
1 1 1   16   18    7 o   54.472   6.3987   19.948   4.6449  ?    21.463   7.0670   18.797   6.1630   56.257   9.3655   52.686   8.7211 3.570889 12.79734     ? 
1 1 1   16   18    8 o   28.115   7.4361   4.0551   3.7693  ?    3.8710   5.1410   4.2692   5.5430   27.528   10.312   28.703   10.716 -1.174950 14.87222     ? 
1 1 1   16   18    9 o   70.822   6.6836   33.344   6.2321  ?    30.619   7.9585   37.664   10.021   67.213   8.8279   74.431   10.037 -7.218140 13.36712     ? 
1 1 1   16   18   10 o   73.996   6.7609   37.687   6.4575  ?    39.125   8.1886   35.321   10.501   76.029   8.0298   71.963   10.880 4.066238 13.52189     ? 
1 1 1   16   18   11 o  155.789   4.6753  163.544   9.7440  ?   167.668   14.381  160.043   13.249  157.571   6.8043  154.006   6.4137 3.565353 9.350655     ? 
1 1 1   16   18   12 o   48.530   7.1360   17.756   4.2519  ?    12.587   7.5163   20.188   5.1562   42.406   12.418   54.655   7.0337 -12.24844 14.27202     ? 
1 1 1   16   18   13 o   81.283   5.6875   45.920   5.8864  ?    40.845   9.7139   48.866   7.3998   77.495   9.3454   85.071   6.4851 -7.576141 11.37508     ? 
1 1 1   16   18   14 o  117.012   5.0291   91.722   7.5289  ?    95.584   12.845   89.700   9.2923  118.728   8.0662  115.297   6.0087 3.430748 10.05826     ? 
1 1 1   16   18   15 o   97.655   5.5820   68.137   6.7154  ?    55.142   11.461   74.932   8.2871   89.938   9.5004  105.373   5.8634 -15.43475 11.16405     ? 
1 1 1   16   18   16 o   72.799   5.5660   35.992   5.4318  ?    35.455   7.7795   36.502   7.5874   72.251   8.0275   73.346   7.7125 -1.094719 11.13206     ? 
1 1 1   16   18   17 o   62.040   6.1913   26.570   5.0696  ?    23.809   7.6298   28.752   6.7836   59.013   9.6393   65.068   7.7726 -6.055138 12.38265     ? 
1 1 1   16   18   18 o  103.798   6.6222   69.880   8.8320  ?    86.931   15.382   61.494   10.787  112.581   10.186   95.015   8.4646 17.56637 13.24438     ? 
1 1 1   16   18   19 o  111.425   5.1067   84.851   7.5704  ?    73.519   10.808   95.767   10.607  103.970   7.7501  118.881   6.6522 -14.91154 10.21348     ? 
1 1 1   16   18   20 o   92.009   7.5812   59.091   8.9304  ?    60.824   11.192   56.053   14.817   94.302   8.8481   89.715   12.313 4.586983 15.16232     ? 
1 1 1   16   18   21 o   27.233   7.3888   3.2177   3.9979  ?   -1.4143   6.5539   5.9628   5.0453   24.024   10.554   30.442   10.344 -6.417694 14.77763     ? 
1 1 1   16   18   22 o   18.110   5.7250  -1.9623   2.9355  ?   -7.6065   5.3167   0.5129   3.5209   16.855   8.0945   19.365   8.0983 -2.509737 11.45001     ? 
1 1 1   16   18   23 o  100.478   5.2597   68.820   7.0856  ?    71.666   10.144   66.110   9.9012  102.519   7.3772   98.437   7.4990 4.081406 10.51938     ? 
1 1 1   16   18   24 o  126.533   5.3074  108.927   8.9829  ?   105.396   12.184  113.131   13.296  124.349   7.3049  128.716   7.7016 -4.366669 10.61489     ? 
1 1 1   16   18   25 o   88.655   6.2679   53.329   7.3146  ?    50.831   9.3856   57.195   11.674   86.207   8.1170   91.103   9.5531 -4.895920 12.53584     ? 
1 1 1   16   18   26 o  113.632   5.6039   88.634   8.4701  ?    89.689   11.318   87.292   12.770  114.567   7.3652  112.697   8.4480 1.870308 11.20781     ? 
1 1 1   16   18   27 o   41.507   8.0695   11.811   4.9540  ?    19.203   7.3750   5.7335   6.6874   51.372   11.033   31.641   11.779 19.73056 16.13903     ? 
1 1 1   16   18   28 o  166.302   6.2723  199.232   12.939  ?   170.533   22.113  214.174   15.955  155.655   10.591  176.949   6.7225 -21.29340 12.54465     ? 
1 1 1   16   18   29 o   91.707   6.1156   58.346   7.3866  ?    58.251   11.575   58.412   9.5944   91.351   9.4464   92.064   7.7697 -0.7123337 12.23125     ? 
1 1 1   16   18   30 o   45.937   7.4879   17.174   5.6224  ?   -1.1597   9.1820   28.171   7.1115   28.234   12.445   63.641   8.3311 -35.40645 14.97584     ? 
1 1 1   16   18   31 o   84.061   7.5060   48.884   7.7113  ?    54.786   14.496   46.554   9.1069   86.464   12.499   81.659   8.3147 4.805344 15.01201     ? 
1 1 1   16   18   32 o  126.693   5.6706  110.343   9.5776  ?    98.857   12.737  125.285   14.528  119.229   7.9647  134.158   8.0736 -14.92852 11.34111     ? 
1 1 1   16   18   33 o   69.783   7.8020   35.087   7.3002  ?    35.263   10.212   34.903   10.439   70.033   10.872   69.534   11.193 0.4989777 15.60407     ? 
1 1 1   16   18   34 o   26.277   7.0493   2.0238   3.9060  ?   -3.6531   5.4992   7.8040   5.5490   19.540   9.0136   33.014   10.841 -13.47426 14.09853     ? 
1 1 1   16   18   35 o   31.792   8.3453   5.8840   4.9109  ?    2.4582   6.8499   9.5071   7.0444   27.414   11.366   36.171   12.223 -8.756603 16.69056     ? 
1 1 1   16   18   36 o   25.345   7.4949   0.2244   4.5878  ?   -4.9285   6.5175   5.2858   6.4593   20.673   9.6308   30.017   11.487 -9.344387 14.98973     ? 
1 1 1   16   18   37 o   90.084   6.2377   58.668   7.5196  ?    56.589   10.230   61.111   11.091   88.507   8.6174   91.661   9.0210 -3.153801 12.47547     ? 
1 1 1   16   18   38 o   40.695   8.7304   13.418   5.2481  ?    11.126   7.7904   15.322   7.1013   37.617   12.853   43.773   11.819 -6.156555 17.46087     ? 
1 1 1   16   18   39 f   61.854   7.8899   30.635   6.2641  ?    24.142   9.1214   36.431   8.6175   53.717   12.835   69.992   9.1793 -16.27419 15.77975     ? 
1 1 1   16   18   40 o   31.568   7.9290   6.7340   4.7934  ?   -0.3090   7.3127   12.040   6.3470   24.649   10.972   38.487   11.449 -13.83872 15.85802     ? 
1 1 1   16   18   41 o   56.989   8.7832   29.874   6.6496  ?    19.845   10.480   36.633   8.6035   44.992   14.904   68.987   9.2980 -23.99464 17.56647     ? 
1 1 1   16   19    0 o   93.306   12.031   61.771   14.368  ?    61.771   14.368   0.0000   0.0000   93.306   12.031   93.306   12.031 0.000000 0.000000     ? 
1 1 1   16   19    1 f  132.575   5.5874  118.891   9.9279  ?   125.285   14.142  112.678   13.940  136.112   7.7462  129.038   8.0544 7.073303 11.17485     ? 
1 1 1   16   19    2 o  187.166   5.4766  236.880   13.740  ?   248.456   19.579  225.647   19.287  191.697   7.6148  182.635   7.8732 9.061615 10.95321     ? 
1 1 1   16   19    3 o  278.660   4.8125  524.049   17.978  ?   528.935   25.886  519.497   24.988  279.890   6.8954  277.430   6.7152 2.460114 9.624984     ? 
1 1 1   16   19    4 o  228.299   5.7751  353.164   16.842  ?   353.729   20.870  352.108   28.519  228.897   6.7977  227.701   9.3379 1.195450 11.55013     ? 
1 1 1   16   19    5 o  314.987   6.4314  673.831   26.779  ?   675.500   35.056  671.491   41.495  315.782   8.2766  314.193   9.8463 1.588928 12.86279     ? 
1 1 1   16   19    6 o  150.794   6.2138  154.492   12.481  ?   156.249   16.752  152.301   18.711  151.866   8.2241  149.722   9.3171 2.144379 12.42758     ? 
1 1 1   16   19    7 o  152.586   7.4571  153.582   12.471  ?   149.848   13.979  168.141   27.603  148.915   6.9986  156.257   13.170 -7.342010 14.91428     ? 
1 1 1   16   19    8 f  296.239   7.8124  595.431   24.995  ?   592.351   28.003  607.505   55.439  296.032   7.0524  296.446   13.943 -0.4136353 15.62488     ? 
1 1 1   16   19    9 o   57.767   8.2989   23.988   6.2530  ?    28.535   8.4362   18.444   9.3150   64.735   9.7159   50.798   13.457 13.93785 16.59777     ? 
1 1 1   16   19   10 o   69.926   6.8985   32.305   6.0992  ?    22.628   7.8541   47.006   9.6806   56.654   10.729   83.197   8.6750 -26.54285 13.79701     ? 
1 1 1   16   19   11 o  220.797   4.7015  328.403   13.900  ?   349.768   20.376  309.806   19.011  227.484   6.6779  214.109   6.6196 13.37520 9.402904     ? 
1 1 1   16   19   12 o   97.937   5.4444   66.123   6.8315  ?    61.177   11.258   69.006   8.5948   94.817   8.8520  101.058   6.3408 -6.240135 10.88873     ? 
1 1 1   16   19   13 o  336.033   5.4241  767.102   24.090  ?   760.057   37.290  772.148   31.560  334.368   8.3147  337.697   6.9676 -3.328461 10.84814     ? 
1 1 1   16   19   14 o  119.335   5.2558   95.909   8.1632  ?    99.445   13.362   93.803   10.311  120.923   8.2382  117.747   6.5289 3.175583 10.51166     ? 
1 1 1   16   19   15 o  225.461   4.9203  342.226   14.303  ?   352.561   23.919  336.474   17.844  227.784   7.8287  223.138   5.9622 4.646225 9.840567     ? 
1 1 1   16   19   16 o   48.872   6.8836   16.567   3.9913  ?    16.915   7.6001   16.434   4.6901   48.524   11.793   49.221   7.1042 -0.6970596 13.76729     ? 
1 1 1   16   19   17 o   83.427   5.8129   48.475   6.3487  ?    41.163   9.6044   54.149   8.4607   77.540   9.2346   89.313   7.0626 -11.77345 11.62579     ? 
1 1 1   16   19   18 o  185.138   5.2504  236.400   12.763  ?   214.618   19.636  252.337   16.796  177.344   8.2547  192.933   6.4904 -15.58832 10.50076     ? 
1 1 1   16   19   19 f  139.107   5.3318  132.602   9.7565  ?   126.783   15.179  136.698   12.736  136.272   8.3042  141.942   6.6897 -5.669952 10.66354     ? 
1 1 1   16   19   20 o   81.333   6.0250   44.102   6.4415  ?    33.496   8.4593   58.738   9.9373   69.892   9.0238   92.774   7.9858 -22.88208 12.04997     ? 
1 1 1   16   19   21 o   20.113   6.5353  -4.0165   4.0409  ?   -4.8626   5.7863  -3.2111   5.6456   19.653   9.1285   20.573   9.3546 -0.9201260 13.07051     ? 
1 1 1   16   19   22 o  150.094   5.1596  153.358   10.340  ?   151.445   13.938  155.701   15.421  149.161   6.9665  151.027   7.6127 -1.865570 10.31919     ? 
1 1 1   16   19   23 o   70.440   6.7012   34.351   6.2135  ?    35.198   8.1122   33.149   9.6647   71.687   8.4367   69.193   10.414 2.494553 13.40233     ? 
1 1 1   16   19   24 o  107.930   5.8791   77.689   8.3487  ?    69.092   10.622   91.586   13.504  100.461   7.8827  115.399   8.7246 -14.93821 11.75824     ? 
1 1 1   16   19   25 o   73.044   6.5879   37.034   6.4437  ?    35.902   9.2874   38.083   8.9475   71.885   9.6323   74.203   8.9900 -2.317520 13.17579     ? 
1 1 1   16   19   26 o   25.582   7.2797   2.1298   3.7143  ?    3.8505   6.1674   1.1505   4.6527   28.548   11.143   22.615   9.3709 5.932491 14.55945     ? 
1 1 1   16   19   27 o   76.122   6.6379   40.892   6.5880  ?    37.925   10.388   42.889   8.5207   73.405   10.551   78.839   8.0577 -5.434395 13.27571     ? 
1 1 1   16   19   28 o  125.509   5.7003  110.679   9.3489  ?   100.569   14.563  117.766   12.193  120.054   9.0440  130.964   6.9411 -10.90939 11.40058     ? 
1 1 1   16   19   29 o   66.795   6.5261   31.314   5.8391  ?    32.554   8.5297   30.221   8.0103   67.995   9.3526   65.596   9.1043 2.399216 13.05221     ? 
1 1 1   16   19   30 o   50.076   8.6764   19.480   5.7820  ?    15.775   9.0859   22.002   7.4956   45.463   13.738   54.690   10.601 -9.226521 17.35288     ? 
1 1 1   16   19   31 o  117.867   6.7856   97.302   9.8927  ?   100.242   17.879   96.005   11.876  117.992   11.297  117.742   7.5202 0.2507553 13.57119     ? 
1 1 1   16   19   32 o   31.195   8.6011   5.1501   5.2583  ?    2.3184   8.2874   7.0582   6.8030   29.468   12.380   32.923   11.943 -3.455051 17.20214     ? 
1 1 1   16   19   33 o   21.933   7.0933  -3.7028   4.6075  ?   -5.2113   6.0258  -1.5794   7.1492   19.563   9.1617   24.304   10.832 -4.740742 14.18665     ? 
1 1 1   16   19   34 o   61.297   14.350   32.602   13.436  ?    25.854   16.927   44.095   22.090   54.567   18.932   68.027   21.570 -13.46090 28.70041     ? 
1 1 1   16   19   35 o   17.492   5.8589  -8.6189   4.0069  ?  -17.8905   6.0544  -1.3927   5.3450   14.027   7.0616   20.957   9.3509 -6.929400 11.71774     ? 
1 1 1   16   19   36 o   63.042   7.9222   31.313   6.3290  ?    26.238   9.7470   35.012   8.3221   56.734   13.077   69.351   8.9465 -12.61778 15.84438     ? 
1 1 1   16   19   37 o   34.837   8.0503   9.0068   4.8335  ?    2.4856   7.2755   14.159   6.4668   27.362   11.553   42.311   11.214 -14.94861 16.10065     ? 
1 1 1   16   19   38 o   26.994   7.7179   2.3702   4.6308  ?    7.8420   6.7702  -2.4404   6.3480   32.460   11.893   21.528   9.8394 10.93138 15.43579     ? 
1 1 1   16   19   39 o   34.409   8.6790   9.0176   5.1093  ?    11.980   7.5585   6.5249   6.9331   37.993   12.661   30.824   11.874 7.169582 17.35799     ? 
1 1 1   16   19   40 o   22.348   6.9164  -2.4605   4.6173  ?  -13.2840   7.2456   4.9401   5.9914   17.209   8.5110   27.488   10.904 -10.27890 13.83271     ? 
1 1 1   16   20    0 o  301.852   6.9296  614.446   28.023  ?   614.446   28.023   0.0000   0.0000  301.852   6.9296  301.852   6.9296 0.000000 0.000000     ? 
1 1 1   16   20    1 o   70.726   6.3835   34.351   5.3671  ?    33.224   10.246   34.777   6.3007   69.694   10.961   71.757   6.5464 -2.062714 12.76707     ? 
1 1 1   16   20    2 f  209.375   5.4789  297.050   15.379  ?   286.657   21.769  307.405   21.729  205.679   7.8910  213.072   7.6030 -7.392197 10.95783     ? 
1 1 1   16   20    3 o  119.338   5.8589   97.506   8.9722  ?    99.824   11.245   93.444   14.884  121.517   6.8991  117.158   9.4716 4.358856 11.71787     ? 
1 1 1   16   20    4 f   68.721   6.5907   31.452   5.9918  ?    28.180   7.7324   36.369   9.4792   64.383   8.9541   73.059   9.6732 -8.676300 13.18130     ? 
1 1 1   16   20    5 o  141.316   6.0600  135.577   11.338  ?   135.221   14.884  136.069   17.502  141.238   7.8566  141.394   9.2285 -0.1567230 12.11993     ? 
1 1 1   16   20    6 o   69.880   7.7628   34.666   6.8979  ?    25.882   9.8672   43.063   9.6467   60.209   12.622   79.551   9.0409 -19.34137 15.52563     ? 
1 1 1   16   20    7 o  263.060   6.2071  466.762   21.662  ?   445.265   28.341  496.970   33.596  256.053   8.2520  270.067   9.2744 -14.01434 12.41410     ? 
1 1 1   16   20    8 o  266.641   8.1921  496.840   25.456  ?   505.318   29.625  472.912   49.769  272.777   8.0970  260.504   14.244 12.27368 16.38429     ? 
1 1 1   16   20    9 o  113.463   7.1520   89.090   10.751  ?    79.239   15.891   97.404   14.599  107.399   11.031  119.528   9.1060 -12.12895 14.30405     ? 
1 1 1   16   20   10 o   76.457   7.4653   40.385   7.5694  ?    47.193   10.703   33.572   10.706   83.099   9.6028   69.816   11.433 13.28249 14.93067     ? 
1 1 1   16   20   11 o  108.902   6.0462   80.665   8.5737  ?    80.325   10.885   81.221   13.916  108.799   7.4590  109.005   9.5178 -0.2057877 12.09233     ? 
1 1 1   16   20   12 o   73.267   6.7629   36.453   6.5288  ?    35.327   8.4203   38.150   10.338   71.980   8.7214   74.553   10.338 -2.573067 13.52580     ? 
1 1 1   16   20   13 o  109.962   5.1647   81.396   7.4054  ?    85.006   12.082   79.224   9.3721  111.753   8.0604  108.170   6.4596 3.582962 10.32942     ? 
1 1 1   16   20   14 o   39.930   9.7896   10.469   6.3873  ?    6.3069   11.068   12.547   7.8212   37.685   14.862   42.174   12.747 -4.489414 19.57918     ? 
1 1 1   16   20   15 o  146.365   5.0624  147.765   9.3915  ?   138.507   15.889  152.737   11.643  142.458   8.3152  150.273   5.7766 -7.815445 10.12479     ? 
1 1 1   16   20   16 o  174.313   4.9536  206.361   11.053  ?   206.409   18.643  206.334   13.726  174.000   7.9882  174.627   5.8599 -0.6268921 9.907105     ? 
1 1 1   16   20   17 o   36.620   7.0142   9.4278   3.4609  ?    9.9744   5.5952   9.0890   4.4047   37.496   10.635   35.743   9.1489 1.752792 14.02849     ? 
1 1 1   16   20   18 o   40.843   7.8553   12.571   4.5406  ?    7.4520   7.5188   15.510   5.6967   34.977   12.575   46.708   9.4182 -11.73016 15.71062     ? 
1 1 1   16   20   19 o   28.472   7.2727   4.7490   3.6226  ?    2.6640   5.6557   6.1996   4.7174   26.486   10.567   30.457   9.9953 -3.971180 14.54530     ? 
1 1 1   16   20   20 o   53.508   8.1825   20.827   5.7071  ?    17.891   8.2176   23.563   7.9321   49.567   12.393   57.448   10.687 -7.881721 16.36498     ? 
1 1 1   16   20   21 o  171.154   5.1508  199.342   11.777  ?   196.851   15.917  202.355   17.508  170.085   6.9771  172.223   7.5791 -2.138077 10.30158     ? 
1 1 1   16   20   22 o   92.147   6.6032   55.733   7.7550  ?    49.992   9.3982   67.980   13.728   85.378   8.2068   98.917   10.347 -13.53897 13.20642     ? 
1 1 1   16   20   23 o  128.122   5.3793  111.972   9.2146  ?   105.736   12.437  119.562   13.720  124.240   7.4632  132.005   7.7491 -7.764885 10.75859     ? 
1 1 1   16   20   24 o   58.219   7.2543   24.105   5.4619  ?    24.114   8.4182   24.099   7.1779   57.532   11.312   58.906   9.0846 -1.374783 14.50850     ? 
1 1 1   16   20   25 o  154.173   8.3375  175.465   14.347  ?   156.642   29.070  181.527   16.497  145.871   14.858  162.475   7.5698 -16.60374 16.67492     ? 
1 1 1   16   20   26 o   67.915   6.6284   31.693   5.9211  ?    34.901   9.5113   29.663   7.5659   70.468   10.063   65.362   8.6300 5.105553 13.25675     ? 
1 1 1   16   20   27 o   23.222   6.7627   0.9885   3.5799  ?   -2.8149   5.5891   3.6343   4.6616   20.539   9.3270   25.906   9.7951 -5.366774 13.52544     ? 
1 1 1   16   20   28 o   86.250   5.8450   51.917   6.7491  ?    51.958   9.8479   51.881   9.2678   86.177   8.5198   86.323   8.0043 -0.1457672 11.69000     ? 
1 1 1   16   20   29 o   96.748   5.6556   65.197   7.3229  ?    63.627   10.630   66.615   10.102   95.505   8.2986   97.991   7.6860 -2.486320 11.31110     ? 
1 1 1   16   20   30 o  138.055   5.6091  131.640   10.230  ?   138.394   16.065  127.033   13.268  140.628   8.5168  135.482   7.3014 5.146027 11.21812     ? 
1 1 1   16   20   31 o   33.825   7.5612   7.5353   4.7512  ?   -3.2847   7.6769   14.253   6.0489   24.009   10.914   43.642   10.468 -19.63364 15.12235     ? 
1 1 1   16   20   32 o   54.661   8.8844   24.499   6.5174  ?    15.634   10.598   29.891   8.2650   44.707   14.993   64.615   9.5364 -19.90732 17.76873     ? 
1 1 1   16   20   33 o   94.272   8.0964   65.823   9.5638  ?    64.483   16.567   66.492   11.712   91.935   13.435   96.609   9.0387 -4.674225 16.19283     ? 
1 1 1   16   20   34 o   29.946   8.2161   4.9761   4.8249  ?    7.5203   6.7885   2.3789   6.8589   32.882   11.930   27.009   11.300 5.872173 16.43229     ? 
1 1 1   16   20   35 o   30.020   8.2381   5.0886   4.7375  ?    7.9895   7.3320   3.0095   6.2073   33.484   12.360   26.556   10.895 6.927902 16.47625     ? 
1 1 1   16   20   36 o   25.799   7.6975   1.9934   4.6205  ?   -1.2132   7.4955   3.9587   5.8680   24.500   10.992   27.098   10.778 -2.598091 15.39499     ? 
1 1 1   16   20   37 o   26.911   7.7089   3.7156   4.3586  ?    2.3880   6.4043   4.8611   5.9489   25.781   10.860   28.041   10.944 -2.259180 15.41786     ? 
1 1 1   16   20   38 o   37.218   8.5854   11.456   5.0898  ?    8.0494   7.4575   14.426   6.9638   32.812   12.393   41.625   11.885 -8.813267 17.17078     ? 
1 1 1   16   20   39 o   59.706   8.9557   33.373   7.1272  ?    20.630   10.917   42.839   9.4090   45.171   15.216   74.240   9.4489 -29.06873 17.91147     ? 
1 1 1   16   21    0 o  267.051   9.9452  485.113   35.511  ?   485.113   35.511   0.0000   0.0000  267.051   9.9452  267.051   9.9452 0.000000 0.000000     ? 
1 1 1   16   21    1 o  105.856   6.3695   73.990   8.2461  ?    70.713   9.7282   82.357   15.543  102.154   7.0999  109.558   10.577 -7.404716 12.73891     ? 
1 1 1   16   21    2 o  155.373   6.2314  159.769   12.692  ?   143.698   16.030  186.766   20.777  145.364   8.2215  165.382   9.3663 -20.01819 12.46271     ? 
1 1 1   16   21    3 o  119.432   6.6699   98.112   10.288  ?   100.062   12.993   94.832   16.847  121.343   7.9828  117.520   10.688 3.823639 13.33970     ? 
1 1 1   16   21    4 o  115.546   5.8042   88.454   8.7498  ?    81.359   10.980  100.801   14.484  109.500   7.4756  121.593   8.8810 -12.09245 11.60847     ? 
1 1 1   16   21    5 o   12.725   4.2533  -3.6402   1.8689  ?   -1.4898   2.9574  -5.0699   2.4114   15.245   6.8666   10.206   5.0211 5.038939 8.506556     ? 
1 1 1   16   21    6 o  147.407   5.8567  148.071   11.107  ?   148.561   13.891  147.201   18.495  148.054   6.9951  146.759   9.3954 1.295380 11.71346     ? 
1 1 1   16   21    7 o   81.172   7.1767   45.396   7.7565  ?    39.222   10.972   51.564   10.967   75.504   10.834   86.841   9.4153 -11.33695 14.35338     ? 
1 1 1   16   21    8 o   72.009   9.6046   36.637   7.3402  ?    36.479   8.2236   37.254   16.280   73.172   8.3789   70.846   17.285 2.326202 19.20910     ? 
1 1 1   16   21    9 o  125.553   8.0836  111.459   10.830  ?   113.238   12.161  104.636   23.816  129.197   7.0175  121.909   14.565 7.287994 16.16715     ? 
1 1 1   16   21   10 o  224.621   6.9341  346.651   20.609  ?   348.198   27.069  344.518   31.787  225.654   8.9433  223.588   10.599 2.065292 13.86827     ? 
1 1 1   16   21   11 o   62.226   7.6981   27.137   6.1436  ?    27.033   7.9286   27.293   9.7187   62.788   9.4145   61.664   12.182 1.123585 15.39625     ? 
1 1 1   16   21   12 o   97.907   6.3296   66.540   7.9926  ?    69.289   10.139   62.027   12.990  100.914   7.4905   94.900   10.205 6.014091 12.65916     ? 
1 1 1   16   21   13 o   95.757   6.6253   63.540   8.3769  ?    67.292   11.132   58.642   12.719   99.268   8.3608   92.246   10.280 7.021713 13.25057     ? 
1 1 1   16   21   14 o  168.114   5.8333  193.267   12.589  ?   193.918   15.703  192.097   21.058  168.956   6.9293  167.272   9.3859 1.683975 11.66669     ? 
1 1 1   16   21   15 o   71.794   5.8078   35.598   5.1013  ?    34.334   9.2768   36.146   6.1076   70.582   9.7990   73.007   6.2371 -2.425491 11.61558     ? 
1 1 1   16   21   16 o   69.125   6.0756   33.402   5.1158  ?    31.230   9.2871   34.348   6.1296   67.139   10.313   71.111   6.4264 -3.971794 12.15125     ? 
1 1 1   16   21   17 o   32.348   6.4107   8.3541   3.1783  ?   -1.9812   7.2436   10.818   3.5370   24.802   10.986   39.894   6.6100 -15.09259 12.82146     ? 
1 1 1   16   21   18 o   32.327   8.7245   4.6466   4.3263  ?    7.8923   9.9523   3.8904   4.8040   37.836   14.311   26.818   9.9837 11.01743 17.44897     ? 
1 1 1   16   21   19 o   93.939   6.6009   60.822   8.3105  ?    62.056   11.606   59.524   11.905   94.976   9.1106   92.901   9.5543 2.074722 13.20178     ? 
1 1 1   16   21   20 o   94.865   8.0710   64.213   10.051  ?    55.739   15.157   70.865   13.428   88.666   12.745  101.064   9.9060 -12.39724 16.14194     ? 
1 1 1   16   21   21 o  128.163   7.8736  108.955   11.772  ?   129.573   24.179  102.550   13.477  134.294   13.423  122.032   8.2337 12.26230 15.74716     ? 
1 1 1   16   21   22 o   89.115   6.7867   56.376   7.5335  ?    52.504   13.103   58.287   9.2074   86.107   11.345   92.122   7.4516 -6.014969 13.57348     ? 
1 1 1   16   21   23 o   8.7421   4.4199  -8.5550   2.5217  ?    0.0000   0.0000  -8.5550   2.5217  ?   ?    8.7421   4.4199      ?      ?     ? 
1 1 1   16   21   24 o  106.099   7.2273   85.370   9.0540  ?    64.260   16.051   95.221   10.965   94.371   12.681  117.826   6.9380 -23.45476 14.45457     ? 
1 1 1   16   21   25 o  112.305   5.8509   88.797   8.6167  ?    81.751   13.343   93.839   11.286  107.953   9.2147  116.657   7.2127 -8.703705 11.70185     ? 
1 1 1   16   21   26 o   44.788   8.1028   14.942   4.8690  ?    15.941   7.2755   14.131   6.5526   46.058   11.741   43.518   11.170 2.540371 16.20560     ? 
1 1 1   16   21   27 o   19.837   6.3670  -2.9893   3.5080  ?   -0.3767   5.9196  -4.4033   4.3550   23.298   10.137   16.377   7.7073 6.920771 12.73409     ? 
1 1 1   16   21   28 o   98.139   5.6922   67.443   7.4371  ?    62.380   10.918   71.825   10.158   94.419   8.6210  101.859   7.4352 -7.439980 11.38443     ? 
1 1 1   16   21   29 o   75.383   7.2261   43.281   6.6477  ?    29.452   9.9456   54.449   8.9376   62.331   12.333   88.435   7.5348 -26.10313 14.45227     ? 
1 1 1   16   21   30 o   48.701   9.6554   18.210   6.0648  ?    19.264   11.819   17.833   7.0660   48.819   15.810   48.582   11.088 0.2370529 19.31071     ? 
1 1 1   16   21   31 o   37.163   8.8504   9.5703   6.2345  ?   -3.9699   10.739   16.454   7.6570   28.148   12.839   46.177   12.185 -18.02851 17.70072     ? 
1 1 1   16   21   32 o   26.460   8.1687  -0.2056   5.5188  ?    2.0843   7.9329  -2.3534   7.6826   28.424   12.036   24.496   11.047 3.928282 16.33738     ? 
1 1 1   16   21   33 f   26.237   8.0330  -0.2101   4.5393  ?    5.7760   9.1706  -2.1527   5.2242   32.602   13.294   19.873   9.0219 12.72857 16.06596     ? 
1 1 1   16   21   34 o   26.327   7.7893   2.3899   4.6193  ?    0.8010   7.1388   3.5343   6.0586   25.705   11.158   26.950   10.872 -1.245541 15.57864     ? 
1 1 1   16   21   35 o   47.160   9.6147   18.863   6.3475  ?    17.643   8.2919   20.590   9.8650   45.798   12.931   48.521   14.232 -2.723598 19.22939     ? 
1 1 1   16   21   36 o   43.130   8.7229   15.408   5.2937  ?    16.916   7.8075   14.126   7.2020   44.963   12.496   41.297   12.174 3.665516 17.44580     ? 
1 1 1   16   21   37 o   29.414   7.9633   5.2088   4.7842  ?   -0.1857   6.9851   9.9755   6.5661   23.982   10.696   34.847   11.800 -10.86520 15.92655     ? 
1 1 1   16   22    0 o  258.586   9.9892  455.934   34.529  ?   455.934   34.529   0.0000   0.0000  258.586   9.9892  258.586   9.9892 0.000000 0.000000     ? 
1 1 1   16   22    1 o  116.843   7.7705   94.434   12.119  ?   106.036   17.281   83.210   16.999  124.097   10.382  109.590   11.564 14.50779 15.54105     ? 
1 1 1   16   22    2 o   72.433   6.2779   36.203   5.9856  ?    44.548   8.5304   28.111   8.4009   80.882   7.8631   63.984   9.7888 16.89741 12.55582     ? 
1 1 1   16   22    3 o   44.582   7.0320   14.191   4.2503  ?    9.1483   6.0733   19.031   5.9504   36.359   11.279   52.805   8.4013 -16.44646 14.06395     ? 
1 1 1   16   22    4 f  262.067   5.9065  469.417   19.729  ?   471.014   24.407  466.409   33.510  263.430   6.9076  260.705   9.5830 2.724335 11.81306     ? 
1 1 1   16   22    5 o  157.816   5.7056  167.048   11.667  ?   159.575   14.570  180.403   19.477  153.272   7.0870  162.359   8.9438 -9.087097 11.41129     ? 
1 1 1   16   22    6 o  199.546   5.6566  265.114   14.580  ?   249.188   18.078  294.750   24.661  191.540   7.0368  207.551   8.8585 -16.01161 11.31327     ? 
1 1 1   16   22    7 o  201.435   6.7695  278.082   18.269  ?   289.220   26.623  268.168   25.117  205.192   9.6731  197.679   9.4729 7.513062 13.53902     ? 
1 1 1   16   22    8 o  192.938   5.7638  252.755   14.275  ?   249.794   17.739  258.196   24.047  191.809   6.8951  194.066   9.2381 -2.256958 11.52756     ? 
1 1 1   16   22    9 o  142.180   7.2303  124.568   11.457  ?   114.110   12.780  167.381   25.857  129.518   7.3563  154.841   12.450 -25.32292 14.46068     ? 
1 1 1   16   22   10 o   43.246   8.3109   12.826   4.9601  ?    9.4890   6.4427   17.683   7.7723   37.031   11.638   49.460   11.867 -12.42962 16.62170     ? 
1 1 1   16   22   11 o   92.897   8.4406   56.148   8.5332  ?    53.401   9.5010   67.613   19.407   88.423   8.0109   97.371   14.859 -8.948318 16.88129     ? 
1 1 1   16   22   12 o   80.838   9.6109   45.209   8.1533  ?    43.986   9.1091   50.136   18.284   80.110   8.4775   81.566   17.251 -1.456696 19.22180     ? 
1 1 1   16   22   13 o   98.188   7.8208   57.768   8.5798  ?    51.200   9.5412   85.517   19.612   86.462   8.2272  109.913   13.303 -23.45107 15.64166     ? 
1 1 1   16   22   14 o  270.510   7.9804  497.723   25.222  ?   485.340   29.100  535.120   50.570  266.332   8.1461  274.689   13.725 -8.357269 15.96071     ? 
1 1 1   16   22   15 o  131.285   8.0283  114.414   12.525  ?   108.279   14.493  132.524   24.898  125.691   8.5964  136.879   13.562 -11.18782 16.05660     ? 
1 1 1   16   22   16 o   82.222   7.3736   47.776   7.9509  ?    53.369   10.648   40.727   11.954   88.108   9.0101   76.336   11.675 11.77169 14.74716     ? 
1 1 1   16   22   17 o   45.750   7.9045   12.822   4.3970  ?    21.718   8.7256   9.7940   5.0907   54.539   12.230   36.962   10.018 17.57698 15.80901     ? 
1 1 1   16   22   18 o  181.094   5.5472  225.218   13.461  ?   221.413   19.359  228.781   18.731  179.508   8.0403  182.681   7.6445 -3.172897 11.09441     ? 
1 1 1   16   22   19 o  141.509   6.4346  142.996   11.742  ?   120.717   18.424  158.236   15.238  131.184   10.471  151.834   7.4821 -20.64999 12.86913     ? 
1 1 1   16   22   20 o   55.952   8.0038   23.134   5.8258  ?    26.591   7.7924   18.753   8.7724   61.774   9.4046   50.130   12.954 11.64474 16.00758     ? 
1 1 1   16   22   21 o   92.847   6.7564   65.644   7.6087  ?    40.382   11.853   83.349   9.9230   75.315   11.733  110.380   6.7024 -35.06418 13.51277     ? 
1 1 1   16   22   22 o  194.638   6.1748  265.470   14.935  ?   257.728   26.409  269.111   18.109  191.179   10.299  198.098   6.8153 -6.919098 12.34958     ? 
1 1 1   16   22   23 o   75.681   8.2485   44.041   7.0895  ?    36.456   13.087   47.192   8.4345   68.783   14.634   82.579   7.6149 -13.79560 16.49690     ? 
1 1 1   16   22   24 o   87.780   6.3431   52.398   7.3328  ?    41.367   9.5092   68.580   11.517   76.619   9.2530   98.940   8.6787 -22.32146 12.68614     ? 
1 1 1   16   22   25 o   24.670   6.9500   2.5176   3.4837  ?    0.2791   5.6862   3.8627   4.4077   23.496   10.076   25.845   9.5746 -2.348972 13.89993     ? 
1 1 1   16   22   26 o   52.374   7.8734   20.467   5.3701  ?    17.028   7.6371   23.830   7.5525   47.564   11.978   57.183   10.222 -9.618664 15.74673     ? 
1 1 1   16   22   27 o   55.826   7.3305   22.696   5.3252  ?    22.593   8.0585   22.776   7.0950   54.965   11.308   56.686   9.3314 -1.721870 14.66099     ? 
1 1 1   16   22   28 f   52.066   8.3647   20.542   5.6318  ?    21.452   8.8467   19.922   7.3028   52.627   12.682   51.506   10.910 1.120136 16.72932     ? 
1 1 1   16   22   29 o   53.317   8.5140   20.375   5.8459  ?    29.355   9.7047   15.261   7.3237   62.070   12.091   44.564   11.990 17.50698 17.02802     ? 
1 1 1   16   22   30 o   68.920   10.587   35.963   9.2522  ?    49.525   15.608   28.616   11.488   78.221   15.425   59.620   14.505 18.60063 21.17330     ? 
1 1 1   16   22   31 o   92.078   7.7038   60.671   8.9413  ?    71.600   16.030   55.735   10.773   96.458   12.390   87.698   9.1582 8.759987 15.40751     ? 
1 1 1   16   22   32 o   37.059   8.7021   9.6580   5.3401  ?    16.517   8.1170   4.4235   7.0908   44.963   12.829   29.155   11.761 15.80777 17.40419     ? 
1 1 1   16   22   33 o   42.381   9.3177   14.942   5.7686  ?    13.751   9.8218   15.569   7.1275   40.779   14.402   43.983   11.826 -3.203762 18.63543     ? 
1 1 1   16   22   34 o   80.653   6.5567   49.046   6.9771  ?    40.941   10.047   56.594   9.6961   73.262   10.225   88.045   8.2105 -14.78355 13.11331     ? 
1 1 1   16   22   35 o   29.278   8.3653   4.2532   5.4941  ?    8.5593   6.9670  -2.8291   8.9348   33.393   12.091   25.163   11.564 8.229303 16.73068     ? 
1 1 1   16   22   36 o   52.288   8.6473   23.914   5.9905  ?    20.235   8.8332   27.047   8.1514   47.173   13.356   57.403   10.987 -10.23051 17.29467     ? 
1 1 1   16   23    0 o  103.015   16.862   79.019   21.424  ?    79.019   21.424   0.0000   0.0000  103.015   16.862  103.015   16.862 0.000000 0.000000     ? 
1 1 1   16   23    1 o  105.453   7.9682   77.669   11.123  ?    63.285   15.636   92.408   15.827   95.180   12.247  115.726   10.197 -20.54523 15.93643     ? 
1 1 1   16   23    2 o   90.541   6.0160   56.094   7.3055  ?    55.714   10.368   56.469   10.295   90.224   8.5675   90.858   8.4479 -0.6341705 12.03196     ? 
1 1 1   16   23    3 o   43.252   7.9556   13.551   4.7800  ?    9.4308   6.8709   17.415   6.6542   37.161   12.057   49.342   10.383 -12.18132 15.91117     ? 
1 1 1   16   23    4 o  143.313   6.0447  139.054   11.474  ?   150.553   17.952  131.111   14.920  148.091   9.0379  138.536   8.0292 9.555267 12.08932     ? 
1 1 1   16   23    5 o   73.758   6.5137   36.729   6.3534  ?    33.608   8.1995   41.418   10.051   70.000   8.7330   77.515   9.6668 -7.515450 13.02741     ? 
1 1 1   16   23    6 o  149.347   5.7016  149.229   11.043  ?   140.208   13.771  165.481   18.484  143.471   7.1562  155.222   8.8782 -11.75082 11.40322     ? 
1 1 1   16   23    7 o   85.541   7.0575   50.599   8.0969  ?    49.857   11.441   51.344   11.460   84.896   10.048   86.187   9.9134 -1.291626 14.11501     ? 
1 1 1   16   23    8 o   81.857   6.5041   46.165   6.9360  ?    46.291   8.8329   45.963   11.202   82.259   8.0057   81.455   10.253 0.8040771 13.00828     ? 
1 1 1   16   23    9 o   97.003   8.6896   66.603   8.9748  ?    67.015   10.053   64.988   19.920   99.091   7.5637   94.916   15.647 4.174911 17.37917     ? 
1 1 1   16   23   10 o  129.752   5.8722  114.170   9.8783  ?   111.136   12.396  119.447   16.351  127.730   7.2356  131.775   9.2507 -4.044350 11.74437     ? 
1 1 1   16   23   11 o  165.795   6.2020  189.387   13.617  ?   194.207   18.031  182.991   20.773  168.582   7.9742  163.008   9.5010 5.574478 12.40390     ? 
1 1 1   16   23   12 o  104.221   6.5003   74.634   9.0332  ?    73.847   12.110   75.620   13.564  103.739   8.7028  104.703   9.6581 -0.9635239 13.00066     ? 
1 1 1   16   23   13 o  142.379   6.2614  138.535   11.837  ?   133.275   15.550  145.783   18.253  139.397   8.3169  145.362   9.3621 -5.964401 12.52275     ? 
1 1 1   16   23   14 o   75.279   9.0644   40.842   8.7080  ?    41.070   11.195   40.493   13.855   76.640   10.891   73.917   14.493 2.722290 18.12887     ? 
1 1 1   16   23   15 o  148.389   7.0673  145.939   12.167  ?   138.871   13.914  168.902   25.078  142.434   7.2829  154.344   12.114 -11.91013 14.13465     ? 
1 1 1   16   23   16 o   30.083   8.5318   2.4795   5.4834  ?   -1.9855   7.5778   7.3871   7.9445   25.226   11.202   34.940   12.871 -9.714022 17.06352     ? 
1 1 1   16   23   17 o   57.303   8.1891   23.519   6.1797  ?    32.199   9.1677   16.291   8.3660   67.791   10.082   46.815   12.907 20.97615 16.37817     ? 
1 1 1   16   23   18 o   36.283   7.5399   9.8860   3.5621  ?    6.2406   8.0784   10.766   3.9687   33.690   12.857   38.876   7.8808 -5.186562 15.07984     ? 
1 1 1   16   23   19 o   41.032   7.9873   11.147   4.2120  ?    15.950   7.9150   9.2501   4.9750   46.298   12.468   35.766   9.9874 10.53201 15.97468     ? 
1 1 1   16   23   20 o   72.592   6.6952   37.038   6.4995  ?    33.761   9.1662   40.351   9.2172   69.218   9.8730   75.967   9.0459 -6.748703 13.39046     ? 
1 1 1   16   23   21 o   29.855   7.5975   4.3587   4.3971  ?   -1.8641   6.4303   9.8239   6.0261   22.994   10.259   36.716   11.209 -13.72139 15.19494     ? 
1 1 1   16   23   22 o  146.442   5.0225  148.768   9.8140  ?   133.404   13.997  163.627   13.764  138.712   7.5230  154.172   6.6562 -15.45999 10.04492     ? 
1 1 1   16   23   23 o   33.647   8.0834   4.9124   4.4705  ?    14.719   8.0285   0.5054   5.3821   44.136   12.809   23.158   9.8640 20.97765 16.16676     ? 
1 1 1   16   23   24 o   42.867   8.7642   13.314   5.2928  ?    10.681   6.8684   17.163   8.3048   38.214   12.018   47.519   12.760 -9.305351 17.52846     ? 
1 1 1   16   23   25 o   22.478   6.9880  -0.8512   4.0728  ?   -0.4391   5.7979  -1.2526   5.7224   22.924   10.002   22.031   9.7616 0.8932400 13.97600     ? 
1 1 1   16   23   26 o   43.741   8.4450   14.352   5.2155  ?    10.106   7.0980   19.334   7.6891   37.076   12.265   50.406   11.612 -13.32998 16.89002     ? 
1 1 1   16   23   27 o   45.199   9.4838   15.957   6.1434  ?    15.805   8.2636   16.144   9.1856   45.061   12.971   45.337   13.839 -0.2758560 18.96755     ? 
1 1 1   16   23   28 o   83.581   6.7836   50.068   7.5987  ?    52.476   11.008   47.877   10.502   85.494   9.5995   81.668   9.5873 3.825966 13.56715     ? 
1 1 1   16   23   29 f   22.186   6.8042   0.0121   3.7716  ?   -5.0825   6.8718   2.2084   4.5119   21.133   9.8600   23.238   9.3793 -2.104910 13.60847     ? 
1 1 1   16   23   30 o   60.922   9.6182   29.697   7.3295  ?    33.653   12.696   27.719   8.9764   62.444   15.283   59.400   11.683 3.044102 19.23649     ? 
1 1 1   16   23   31 o   72.785   10.147   48.363   9.3345  ?    28.454   14.905   61.210   11.973   54.724   17.758   90.845   9.8262 -36.12118 20.29495     ? 
1 1 1   16   23   32 o   43.204   10.061   12.958   6.9467  ?    27.959   12.033   5.4588   8.5078   55.315   15.563   31.092   12.756 24.22219 20.12231     ? 
1 1 1   16   23   33 o   27.123   7.2666  -0.0533   4.9968  ?  -16.7386   7.9406   10.885   6.4293   17.520   8.7071   36.726   11.636 -19.20677 14.53326     ? 
1 1 1   16   23   34 o   37.478   9.6077   11.523   6.6247  ?    5.4391   9.4901   17.305   9.2518   31.242   13.193   43.714   13.970 -12.47140 19.21535     ? 
1 1 1   16   23   35 o   28.603   8.0323   5.3498   4.7363  ?    8.0728   6.5847   2.4307   6.8177   31.633   11.706   25.572   11.002 6.060760 16.06454     ? 
1 1 1   16   24    0 o   63.500   17.333   33.316   12.763  ?    0.0000   0.0000   33.316   12.763   63.500   17.333   63.500   17.333 -0.000000 0.000000     ? 
1 1 1   16   24    1 o   53.652   9.8181   20.232   8.1629  ?    5.0511   11.461   35.859   11.629   36.814   14.917   70.490   12.769 -33.67563 19.63622     ? 
1 1 1   16   24    2 o  168.488   7.1782  196.378   16.205  ?   187.048   22.987  205.595   22.848  164.369   10.427  172.607   9.8687 -8.237930 14.35631     ? 
1 1 1   16   24    3 o  165.733   5.5374  187.721   12.299  ?   180.996   17.516  194.262   17.274  162.728   8.0251  168.738   7.6322 -6.009750 11.07488     ? 
1 1 1   16   24    4 o   59.250   7.2591   24.861   5.5873  ?    21.616   8.0489   27.879   7.7622   54.807   11.324   63.693   9.0859 -8.886189 14.51816     ? 
1 1 1   16   24    5 o   75.875   7.1662   42.889   6.5749  ?    51.191   8.5055   30.562   10.364   86.668   7.3167   65.081   12.324 21.58721 14.33242     ? 
1 1 1   16   24    6 o  123.636   6.3693  105.615   10.445  ?   109.120   13.926  101.108   15.792  126.244   8.2243  121.028   9.7279 5.216148 12.73858     ? 
1 1 1   16   24    7 o  118.170   6.6262   98.436   10.243  ?   111.216   13.715   82.313   15.404  127.472   8.0212  108.868   10.549 18.60470 13.25243     ? 
1 1 1   16   24    8 o   96.503   9.2940   63.652   11.026  ?    72.407   20.609   60.141   13.052  100.008   15.364   92.999   10.463 7.009605 18.58809     ? 
1 1 1   16   24    9 o   98.741   8.9108   67.236   11.802  ?    67.236   11.802   0.0000   0.0000   98.741   8.9108  ?   ?       ?      ?     ? 
1 1 1   16   24   10 o   38.464   8.7050   9.7199   5.1050  ?    6.6894   6.6274   14.142   8.0055   32.897   11.808   44.031   12.794 -11.13406 17.41006     ? 
1 1 1   16   24   11 o   28.131   5.6672   2.7025   3.2160  ?   -6.7362   4.5821   11.867   4.5150   15.499   7.4616   40.762   8.5317 -25.26287 11.33432     ? 
1 1 1   16   24   12 o   46.863   9.1395   16.263   5.7191  ?    16.554   6.9686   15.663   10.010   47.570   11.121   46.156   14.507 1.414013 18.27891     ? 
1 1 1   16   24   13 o  154.791   7.8647  173.322   14.382  ?   178.429   16.951  160.200   27.171  160.954   7.8519  148.629   13.629 12.32504 15.72935     ? 
1 1 1   16   24   14 f   23.058   6.4280  -3.9978   3.8104  ?    7.0521   5.5585 -13.7936   5.2336   32.336   10.858   13.780   6.8834 18.55623 12.85590     ? 
1 1 1   16   24   15 o   77.252   7.0657   41.604   7.2578  ?    40.262   9.5902   43.404   11.103   75.988   9.4093   78.515   10.543 -2.526901 14.13141     ? 
1 1 1   16   24   16 o  121.215   6.5057  101.846   10.526  ?    96.180   14.076  109.035   15.855  117.551   8.9271  124.878   9.4660 -7.327126 13.01147     ? 
1 1 1   16   24   17 o   69.531   9.4357   34.435   8.0343  ?    42.401   14.320   30.775   9.7059   74.355   14.878   64.707   11.610 9.647980 18.87135     ? 
1 1 1   16   24   18 o  167.873   6.5807  199.509   14.374  ?   192.693   23.050  203.846   18.387  164.488   10.447  171.257   8.0046 -6.768646 13.16143     ? 
1 1 1   16   24   19 f  136.836   6.5054  130.071   10.733  ?   136.113   20.329  127.737   12.638  137.587   11.016  136.085   6.9235 1.502213 13.01085     ? 
1 1 1   16   24   20 o   81.722   6.0967   46.542   6.6487  ?    44.632   8.8946   48.961   10.009   79.960   8.2933   83.483   8.9386 -3.522820 12.19335     ? 
1 1 1   16   24   21 o  144.477   5.4263  143.533   10.453  ?   134.232   13.894  155.662   15.867  139.273   7.4378  149.681   7.9030 -10.40825 10.85254     ? 
1 1 1   16   24   22 o   54.808   7.7811   23.856   5.4347  ?    14.653   8.5772   30.029   7.0248   43.954   13.363   65.662   7.9762 -21.70790 15.56228     ? 
1 1 1   16   24   23 o   55.111   7.7777   24.393   5.4418  ?    14.930   8.6195   30.665   7.0171   44.012   13.399   66.209   7.9016 -22.19719 15.55547     ? 
1 1 1   16   24   24 o   76.022   8.7442   47.458   7.3521  ?    34.861   13.690   52.564   8.7157   65.281   15.804   86.763   7.4893 -21.48241 17.48843     ? 
1 1 1   16   24   25 o   49.359   7.6489   18.375   6.0568  ?    34.918   8.4599   0.9791   8.6754   70.065   9.0020   28.653   12.369 41.41195 15.29785     ? 
1 1 1   16   24   26 o   78.331   6.4875   41.998   6.6673  ?    56.153   10.688   32.980   8.5306   88.792   8.9741   67.869   9.3710 20.92300 12.97496     ? 
1 1 1   16   24   27 f   31.186   8.2367   5.5131   4.5928  ?    9.6420   7.4773   3.0115   5.8202   36.095   12.580   26.278   10.636 9.816963 16.47350     ? 
1 1 1   16   24   28 o   27.470   7.2170   3.9267   4.1131  ?   -3.7709   6.7682   8.4343   5.1793   21.611   9.9796   33.330   10.428 -11.71940 14.43403     ? 
1 1 1   16   24   29 o   33.673   8.2881   8.5078   4.6634  ?    6.1712   7.3012   10.118   6.0607   31.271   12.147   36.075   11.280 -4.804216 16.57624     ? 
1 1 1   16   24   30 o   30.719   6.3797   5.0480   4.3321  ?  -14.3480   7.5298   14.644   5.2964   17.669   8.7271   43.769   9.3080 -26.09998 12.75937     ? 
1 1 1   16   24   31 o   87.318   6.1763   56.530   7.1478  ?    47.374   10.102   65.708   10.115   79.496   9.4744   95.140   7.9262 -15.64425 12.35266     ? 
1 1 1   16   24   32 o   35.254   8.9214   10.092   5.4138  ?    11.646   6.9378   7.6731   8.6571   37.495   12.110   33.012   13.104 4.482342 17.84278     ? 
1 1 1   16   24   33 o   29.989   8.2977   6.3918   4.8849  ?    8.4155   7.0727   4.5457   6.7549   32.299   12.096   27.679   11.362 4.619926 16.59540     ? 
1 1 1   16   25    0 o  158.659   15.834  181.782   32.925  ?    0.0000   0.0000  181.782   32.925  158.659   15.834  158.659   15.834 -0.000000 0.000000     ? 
1 1 1   16   25    1 o   61.264   20.384   29.382   19.595  ?    29.382   19.595   0.0000   0.0000   61.264   20.384  ?   ?       ?      ?     ? 
1 1 1   16   25    2 o  159.587   11.081  187.187   23.444  ?   224.248   33.996  153.580   32.373  175.721   14.424  143.454   16.825 32.26656 22.16124     ? 
1 1 1   16   25    3 o   48.377   13.214   14.175   12.280  ?    10.039   17.568   18.125   17.170   45.498   18.457   51.256   18.915 -5.758381 26.42850     ? 
1 1 1   16   25    4 o  106.357   7.0937   79.072   10.104  ?    77.413   14.602   80.596   13.995  105.148   10.353  107.565   9.7003 -2.416962 14.18750     ? 
1 1 1   16   25    5 o  172.403   6.9151  207.572   15.970  ?   200.111   22.866  214.678   22.315  169.169   10.077  175.637   9.4723 -6.467865 13.83019     ? 
1 1 1   16   25    6 o  104.633   7.4886   76.043   9.8052  ?    74.415   11.859   79.559   17.433  103.732   8.5233  105.534   12.315 -1.802109 14.97718     ? 
1 1 1   16   25    7 o  127.951   7.1243  110.997   10.749  ?   107.067   12.435  122.607   21.375  124.857   7.4252  131.044   12.161 -6.187042 14.24860     ? 
1 1 1   16   25    8 o  165.552   7.8081  195.193   15.855  ?   197.718   19.047  189.497   28.610  169.091   8.3982  162.013   13.166 7.078201 15.61621     ? 
1 1 1   16   25    9 o   36.202   9.6574   7.5923   5.3142  ?    7.9418   5.8151   5.8219   13.089   33.913   11.096   38.491   15.809 -4.578209 19.31471     ? 
1 1 1   16   25   10 o   32.090   7.6934   6.0670   4.3428  ?    11.012   6.0611   0.8498   6.2255   38.920   11.079   25.260   10.677 13.65989 15.38675     ? 
1 1 1   16   25   11 o  128.285   6.2501  113.144   10.654  ?   106.232   13.983  122.710   16.451  123.869   8.4163  132.702   9.2423 -8.832870 12.50020     ? 
1 1 1   16   25   12 o  100.298   6.7155   70.339   8.9615  ?    69.964   11.938   70.824   13.565  100.255   8.8774  100.340   10.079 -0.8550262E-01 13.43108     ? 
1 1 1   16   25   13 o   70.838   7.7398   35.861   7.1261  ?    29.946   9.6825   42.851   10.526   63.762   11.755   77.914   10.072 -14.15185 15.47950     ? 
1 1 1   16   25   14 o   87.646   7.0642   54.092   8.2747  ?    51.189   11.143   57.661   12.355   85.144   9.7569   90.148   10.218 -5.003746 14.12837     ? 
1 1 1   16   25   15 o  146.073   6.5908  152.711   12.657  ?   167.406   16.918  134.030   19.074  155.022   8.1363  137.123   10.371 17.89856 13.18162     ? 
1 1 1   16   25   16 o   37.464   8.9872   9.6529   5.5080  ?    6.4344   7.6436   13.129   7.9442   33.059   12.532   41.870   12.885 -8.810947 17.97448     ? 
1 1 1   16   25   17 o  136.782   6.7060  131.135   12.039  ?   137.127   19.259  127.291   15.424  138.664   10.355  134.901   8.5242 3.762772 13.41200     ? 
1 1 1   16   25   18 o   96.688   7.5066   67.596   9.4003  ?    63.029   15.057   70.514   12.034   93.125   12.054  100.252   8.9491 -7.127647 15.01313     ? 
1 1 1   16   25   19 o   90.567   7.7904   55.651   9.0975  ?    71.843   15.739   47.526   11.149   99.443   11.800   81.690   10.175 17.75269 15.58078     ? 
1 1 1   16   25   20 o   42.840   7.2647   12.233   3.7628  ?    17.425   7.3393   10.381   4.3826   48.010   11.540   37.671   8.8278 10.33886 14.52935     ? 
1 1 1   16   25   21 f   49.750   8.9839   19.192   5.9869  ?    19.084   9.0576   19.276   7.9782   49.341   13.358   50.159   12.016 -0.8179932 17.96782     ? 
1 1 1   16   25   22 o  103.687   5.8209   75.541   7.8692  ?    54.335   10.717  100.347   11.591   87.339   9.1487  120.035   7.1995 -32.69633 11.64179     ? 
1 1 1   16   25   23 o   58.142   7.3751   25.064   5.5679  ?    22.546   8.1841   27.234   7.5971   54.482   11.557   61.802   9.1647 -7.320694 14.75013     ? 
1 1 1   16   25   24 o   30.515   7.9622   5.9376   4.0189  ?    5.0768   7.7826   6.2506   4.6931   31.197   12.412   29.832   9.9770 1.365149 15.92444     ? 
1 1 1   16   25   25 o   52.776   7.5534   22.409   5.2237  ?    12.692   7.7421   30.530   7.0775   40.100   12.776   65.452   8.0617 -25.35286 15.10689     ? 
1 1 1   16   25   26 o   29.782   8.3388   5.0706   4.8855  ?    4.9100   6.3558   5.3024   7.6377   28.926   11.306   30.639   12.260 -1.713064 16.67755     ? 
1 1 1   16   25   27 o   35.528   7.9157   9.4204   4.6808  ?    3.2342   6.8490   14.842   6.4118   27.585   11.395   43.470   10.991 -15.88426 15.83142     ? 
1 1 1   16   25   28 o   31.247   7.9466   6.4328   4.5610  ?    11.045   6.4643   1.8601   6.4362   37.093   11.658   25.402   10.803 11.69026 15.89326     ? 
1 1 1   16   25   29 o   39.798   8.6029   13.110   5.1811  ?    16.527   7.1908   9.4220   7.4715   44.872   11.793   34.723   12.529 10.14894 17.20587     ? 
1 1 1   16   25   30 o   50.594   9.1602   22.254   6.3976  ?    16.820   9.3393   27.058   8.7816   43.562   14.048   57.627   11.759 -14.06431 18.32039     ? 
1 1 1   16   25   31 o   33.282   8.5718   8.1633   5.0906  ?    4.1399   6.6470   13.870   7.9165   27.223   11.234   39.342   12.950 -12.11886 17.14356     ? 
1 1 1   16   26    0 o  149.492   10.767  156.079   21.333  ?    0.0000   0.0000  156.079   21.333  149.492   10.767  149.492   10.767 -0.000000 0.000000     ? 
1 1 1   16   26    1 o   55.792   11.247   23.732   9.1180  ?    31.757   13.094   16.177   12.705   64.274   15.392   47.309   16.402 16.96421 22.49313     ? 
1 1 1   16   26    2 o   67.111   12.038   34.200   10.569  ?    41.162   17.478   30.188   13.270   71.786   18.144   62.436   15.825 9.349632 24.07533     ? 
1 1 1   16   26    3 o  186.995   8.9165  254.280   21.058  ?   243.505   35.821  259.971   26.032  181.615   14.705  192.375   10.089 -10.76012 17.83299     ? 
1 1 1   16   26    4 o   52.397   7.9677   20.135   5.3684  ?    20.277   8.3552   20.035   7.0058   52.242   12.153   52.551   10.308 -0.3087311 15.93534     ? 
1 1 1   16   26    5 f   96.768   6.9867   65.828   9.0531  ?    64.646   13.109   66.905   12.518   95.792   10.203   97.744   9.5479 -1.951622 13.97337     ? 
1 1 1   16   26    6 o   70.235   8.1119   35.592   7.4218  ?    41.222   10.774   30.508   10.239   76.308   10.526   64.161   12.345 12.14663 16.22384     ? 
1 1 1   16   26    7 o   51.465   8.8571   19.673   6.1102  ?    24.800   9.0077   15.303   8.3159   57.775   12.015   45.155   13.016 12.61926 17.71425     ? 
1 1 1   16   26    8 o   74.540   10.821   40.746   9.4179  ?    46.898   18.733   38.665   10.895   75.544   18.610   73.536   11.046 2.008911 21.64100     ? 
1 1 1   16   26    9 o  208.458   6.2334  303.251   17.265  ?   297.415   22.823  311.058   26.399  206.680   8.2330  210.237   9.3616 -3.557571 12.46684     ? 
1 1 1   16   26   10 o   72.737   10.745   40.724   9.0041  ?    40.633   10.372   41.003   18.143   75.569   10.232   69.905   18.898 5.663834 21.48996     ? 
1 1 1   16   26   11 o   93.110   6.7852   61.164   8.4610  ?    58.507   11.581   64.205   12.391   91.001   9.4882   95.219   9.7021 -4.218353 13.57042     ? 
1 1 1   16   26   12 o   90.382   7.6420   58.666   9.2451  ?    57.643   13.428   59.587   12.748   89.416   11.196   91.348   10.404 -1.931915 15.28409     ? 
1 1 1   16   26   13 o   47.933   8.5211   17.645   5.5160  ?    20.301   7.3622   14.246   8.3284   52.412   10.831   43.454   13.158 8.957771 17.04222     ? 
1 1 1   16   26   14 o   32.459   8.1897   6.0796   4.9234  ?    10.934   6.6792   0.3034   7.2857   38.572   11.806   26.346   11.354 12.22544 16.37946     ? 
1 1 1   16   26   15 o   98.905   6.5213   68.402   8.4251  ?    66.821   10.717   70.959   13.632   97.928   8.1589   99.881   10.175 -1.952553 13.04257     ? 
1 1 1   16   26   16 o   42.679   8.9341   13.928   5.5190  ?    15.650   7.2565   11.565   8.5001   45.528   11.790   39.829   13.427 5.698166 17.86822     ? 
1 1 1   16   26   17 o  148.204   6.1782  156.388   11.644  ?   159.676   14.471  150.346   19.614  151.683   7.1125  144.725   10.104 6.957977 12.35638     ? 
1 1 1   16   26   18 f   95.032   6.6411   64.471   8.4632  ?    63.134   11.989   65.799   11.948   93.977   9.5114   96.088   9.2708 -2.111244 13.28214     ? 
1 1 1   16   26   19 o  159.574   6.7667  182.284   14.071  ?   182.605   22.679  182.084   17.941  158.452   10.671  160.695   8.3238 -2.243179 13.53330     ? 
1 1 1   16   26   20 o  107.777   18.043  120.608   27.632  ?    79.616   38.087  166.165   40.151   81.209   28.386  134.345   22.282 -53.13595 36.08657     ? 
1 1 1   16   26   21 o  121.504   5.4756  101.797   8.8221  ?    83.369   11.710  125.983   13.416  108.810   8.0236  134.198   7.4532 -25.38776 10.95117     ? 
1 1 1   16   26   22 o   82.571   5.9852   48.335   6.5959  ?    42.185   9.0003   55.470   9.6943   76.766   8.7410   88.376   8.1782 -11.60943 11.97032     ? 
1 1 1   16   26   23 o   32.342   7.4615   6.9094   4.2579  ?    0.6214   6.1020   12.877   5.9444   23.993   10.365   40.691   10.736 -16.69840 14.92297     ? 
1 1 1   16   26   24 o   77.920   6.6632   44.293   6.7929  ?    32.834   9.2266   57.855   10.038   66.248   10.384   89.592   8.3531 -23.34368 13.32632     ? 
1 1 1   16   26   25 o   50.393   8.5025   20.942   5.5754  ?    18.078   9.1966   22.607   7.0106   46.292   13.784   54.494   9.9582 -8.202721 17.00501     ? 
1 1 1   16   26   26 o   27.513   7.7125   3.3097   4.7777  ?    8.0515   5.9976  -4.9246   7.9035   32.498   11.270   22.529   10.532 9.968674 15.42509     ? 
1 1 1   16   26   27 o   34.571   7.9760   9.0399   4.3914  ?    13.027   6.4954   5.6831   5.9599   40.014   11.495   29.128   11.060 10.88588 15.95195     ? 
1 1 1   16   26   28 o   38.324   8.2342   12.059   4.6089  ?    13.100   6.6751   11.111   6.3713   39.787   11.718   36.862   11.572 2.925133 16.46835     ? 
1 1 1   16   26   29 o   63.107   7.3336   31.443   6.0450  ?    27.706   8.0657   36.232   9.1308   58.335   10.703   67.879   10.029 -9.544098 14.66718     ? 
1 1 1   16   27    0 o  119.978   16.457  108.832   25.068  ?    0.0000   0.0000  108.832   25.068  119.978   16.457  119.978   16.457 -0.000000 0.000000     ? 
1 1 1   16   27    1 o  127.370   9.5359  119.809   15.668  ?   117.718   19.644  123.464   25.978  127.568   11.480  127.172   15.230 0.3968353 19.07185     ? 
1 1 1   16   27    2 o  139.244   10.067  153.021   17.248  ?   172.345   21.681  119.707   28.467  155.364   10.404  123.124   17.237 32.23977 20.13372     ? 
1 1 1   16   27    3 o   48.321   11.342   13.510   9.3340  ?    2.0906   11.820   32.429   15.214   33.789   14.511   62.852   17.435 -29.06276 22.68342     ? 
1 1 1   16   27    4 o   36.515   8.0360   9.7081   4.3511  ?    9.7559   6.3261   9.6653   5.9942   36.632   11.536   36.399   11.191 0.2325592 16.07199     ? 
1 1 1   16   27    5 o   51.155   7.5238   19.343   4.9769  ?    18.993   7.3783   19.636   6.7414   50.500   11.187   51.810   10.064 -1.310318 15.04770     ? 
1 1 1   16   27    6 o   80.065   6.4318   44.947   6.8755  ?    51.188   10.014   39.382   9.4567   85.450   8.7374   74.680   9.4409 10.76986 12.86360     ? 
1 1 1   16   27    7 o   28.277   7.2581   4.9210   3.5261  ?    4.6990   5.4594   5.0799   4.6187   28.472   10.634   28.082   9.8809 0.3892326 14.51625     ? 
1 1 1   16   27    8 o   77.650   7.5678   43.481   7.7976  ?    37.859   11.271   48.642   10.799   72.366   11.612   82.935   9.7076 -10.56908 15.13558     ? 
1 1 1   16   27    9 f   94.342   6.5002   62.902   7.9832  ?    63.980   10.206   61.204   12.813   95.948   7.9306   92.735   10.301 3.212830 13.00039     ? 
1 1 1   16   27   10 o   43.925   10.285   14.179   6.1976  ?    14.697   6.8453   11.824   14.596   44.324   11.437   43.526   17.098 0.7979774 20.57069     ? 
1 1 1   16   27   11 o   50.187   8.2501   18.496   5.4281  ?    15.285   7.1445   22.880   8.3483   45.062   11.713   55.312   11.622 -10.25016 16.50023     ? 
1 1 1   16   27   12 o   84.356   6.7560   50.128   7.4299  ?    48.685   9.4114   52.514   12.104   83.289   8.4245   85.424   10.564 -2.134163 13.51206     ? 
1 1 1   16   27   13 o   65.879   9.0174   32.515   7.1251  ?    32.006   8.4778   33.740   13.149   67.031   9.4294   64.727   15.373 2.303772 18.03476     ? 
1 1 1   16   27   14 o  109.399   7.5225   82.431   9.7573  ?    77.537   11.284   96.936   19.427  105.102   8.0042  113.697   12.739 -8.594910 15.04509     ? 
1 1 1   16   27   15 o   73.266   9.2498   42.159   7.7984  ?    43.731   9.2056   38.163   14.676   78.566   8.7356   67.966   16.307 10.60056 18.49958     ? 
1 1 1   16   27   16 o  149.392   8.3180  170.807   13.607  ?   176.337   15.564  152.876   28.026  159.021   7.2971  139.764   14.950 19.25734 16.63604     ? 
1 1 1   16   27   17 o  127.967   8.7701   88.617   12.482  ?    64.986   13.740  200.200   29.857   94.333   10.859  161.601   13.774 -67.26833 17.54024     ? 
1 1 1   16   27   18 o   87.424   7.0285   55.700   8.1359  ?    46.681   11.598   64.436   11.416   79.800   10.836   95.047   8.9544 -15.24711 14.05702     ? 
1 1 1   16   27   19 o   88.894   7.7936   55.990   9.0580  ?    72.993   14.974   46.178   11.375   98.805   11.299   78.983   10.737 19.82142 15.58721     ? 
1 1 1   16   27   20 f   31.917   9.3404   4.9377   6.0956  ?    4.6907   7.2605   5.5275   11.220   29.702   11.930   34.132   14.376 -4.430328 18.68090     ? 
1 1 1   16   27   21 o   43.556   9.2744   15.287   6.2542  ?    8.6360   8.8118   22.039   8.8782   35.077   13.418   52.035   12.807 -16.95808 18.54876     ? 
1 1 1   16   27   22 o   80.483   5.9060   47.446   6.2141  ?    36.400   8.8502   58.187   8.7273   70.351   9.3790   90.615   7.1805 -20.26453 11.81209     ? 
1 1 1   16   27   23 o   45.436   7.4009   16.362   4.4214  ?    14.338   6.5479   18.058   5.9944   42.242   11.325   48.631   9.5306 -6.389252 14.80173     ? 
1 1 1   16   27   24 o   18.722   5.9993  -2.3639   3.1861  ?    0.6098   5.1383  -4.2213   4.0610   22.026   9.5137   15.417   7.3115 6.609039 11.99868     ? 
1 1 1   16   27   25 o   28.280   6.7653   4.5048   3.7834  ?   -3.2595   5.6883   10.665   5.0666   19.709   9.1181   36.851   9.9968 -17.14192 13.53058     ? 
1 1 1   16   27   26 o   21.365   6.8775  -1.4525   4.0351  ?   -1.7494   7.2534  -1.3195   4.8559   23.261   10.587   19.470   8.7815 3.791136 13.75499     ? 
1 1 1   16   27   27 f   24.678   7.5912   1.7572   4.4269  ?    1.7548   5.3371   1.7626   7.9256   23.065   9.8235   26.290   11.576 -3.224735 15.18247     ? 
1 1 1   16   28    0 o   21.345   14.172  -1.7353   10.782  ?   -1.7353   10.782   0.0000   0.0000   21.345   14.172   21.345   14.172 0.000000 0.000000     ? 
1 1 1   16   28    1 o   31.455   9.5238  -1.2038   7.6831  ?    8.0400   10.985 -10.0545   10.749   37.585   14.811   25.325   11.976 12.26035 19.04751     ? 
1 1 1   16   28    2 o   26.371   8.7222  -7.8754   7.4782  ?   -6.8700   11.896  -8.5323   9.6157   28.451   13.171   24.292   11.438 4.159565 17.44439     ? 
1 1 1   16   28    3 o   88.167   9.5400   58.951   10.942  ?    52.133   15.561   65.620   15.390   81.827   14.719   94.507   12.141 -12.68004 19.08004     ? 
1 1 1   16   28    4 o   37.037   10.469   6.4316   8.1950  ?    12.391   11.453   0.1802   11.731   41.890   15.451   32.183   14.129 9.706585 20.93710     ? 
1 1 1   16   28    5 o  129.310   7.7466  116.917   13.160  ?   100.237   16.677  144.441   21.423  117.886   10.547  140.734   11.349 -22.84845 15.49311     ? 
1 1 1   16   28    6 o   56.654   9.2694   23.982   6.8891  ?    18.364   8.9477   32.161   10.796   48.536   13.334   64.773   12.880 -16.23657 18.53882     ? 
1 1 1   16   28    7 o   40.566   8.2572   12.350   5.0658  ?    6.5385   7.2887   17.781   7.0457   32.557   12.262   48.575   11.062 -16.01801 16.51439     ? 
1 1 1   16   28    8 o  104.800   8.3325   80.327   11.152  ?    78.565   13.795   83.651   18.949  104.619   9.8305  104.981   13.457 -0.3618317 16.66504     ? 
1 1 1   16   28    9 o   81.216   7.0955   48.032   7.4220  ?    49.690   9.4099   45.303   12.074   83.949   8.3569   78.483   11.469 5.466171 14.19092     ? 
1 1 1   16   28   10 o   90.390   10.528   68.053   9.3285  ?    70.820   10.426   56.944   20.892  100.560   7.7294   80.219   19.587 20.34088 21.05650     ? 
1 1 1   16   28   11 o   44.625   8.9045   15.660   5.6304  ?    17.922   7.4393   12.628   8.6144   48.455   11.600   40.794   13.513 7.661335 17.80905     ? 
1 1 1   16   28   12 o   77.216   7.6101   45.465   7.1797  ?    50.179   9.1004   37.695   11.684   84.477   8.0315   69.956   12.929 14.52084 15.22026     ? 
1 1 1   16   28   13 o   52.979   8.8460   21.968   6.1546  ?    23.354   8.1186   20.096   9.4372   55.596   11.273   50.363   13.636 5.233486 17.69206     ? 
1 1 1   16   28   14 o   45.093   9.0069   15.359   5.6176  ?    12.737   7.2192   19.383   8.9439   40.690   12.235   49.496   13.221 -8.805977 18.01372     ? 
1 1 1   16   28   15 o   85.982   6.7543   52.322   7.5757  ?    48.459   9.5247   58.973   12.499   82.355   8.6226   89.610   10.399 -7.255409 13.50870     ? 
1 1 1   16   28   16 o   49.763   9.0440   20.310   6.0914  ?    22.424   8.0172   17.423   9.3691   53.630   11.491   45.895   13.969 7.734451 18.08808     ? 
1 1 1   16   28   17 o   56.086   8.6326   24.509   6.2173  ?    21.714   8.0002   28.772   9.8793   52.412   11.679   59.760   12.716 -7.347912 17.26514     ? 
1 1 1   16   28   18 o   78.332   7.8337   46.326   8.2091  ?    42.545   11.173   50.762   12.102   74.833   11.131   81.831   11.026 -6.998032 15.66748     ? 
1 1 1   16   28   19 o   43.547   8.5734   15.436   5.4538  ?    9.8580   7.8510   20.638   7.5816   35.931   12.857   51.162   11.345 -15.23111 17.14678     ? 
1 1 1   16   28   20 o   28.102   8.3531   1.3312   6.1263  ?    7.8972   7.2659 -14.8152   11.394   32.941   12.275   23.264   11.332 9.677031 16.70624     ? 
1 1 1   16   28   21 o   61.213   9.3531   31.394   7.4427  ?    34.414   10.983   28.829   10.121   64.006   13.230   58.419   13.224 5.587154 18.70612     ? 
1 1 1   16   28   22 o   41.015   8.4880   14.430   5.0292  ?    10.592   8.7561   16.320   6.1437   36.466   13.498   45.564   10.295 -9.097897 16.97593     ? 
1 1 1   16   28   23 o   68.306   6.8743   34.159   6.1443  ?    41.809   10.142   29.722   7.7231   73.659   10.265   62.953   9.1464 10.70651 13.74867     ? 
1 1 1   16   28   24 o   63.532   7.2214   32.100   5.8123  ?    23.025   8.0329   42.072   8.4205   52.163   11.762   74.901   8.3815 -22.73868 14.44279     ? 
1 1 1   16   29    1 o   45.656   16.322   16.278   12.651  ?    0.0000   0.0000   16.278   12.651  ?   ?    45.656   16.322      ?      ?     ? 
1 1 1   16   29    2 o   79.924   14.605   50.552   15.079  ?    0.0000   0.0000   50.552   15.079  ?   ?    79.924   14.605      ?      ?     ? 
1 1 1   16   29    3 o   43.570   17.433   12.673   15.438  ?    0.0000   0.0000   12.673   15.438  ?   ?    43.570   17.433      ?      ?     ? 
1 1 1   16   29    4 f  102.347   12.244   78.176   16.809  ?    0.0000   0.0000   78.176   16.809  ?   ?   102.347   12.244      ?      ?     ? 
1 1 1   16   29    5 o   79.953   7.2269   46.013   7.6340  ?    57.154   11.214   36.390   10.422   89.409   9.3508   70.497   11.022 18.91149 14.45383     ? 
1 1 1   16   29    6 o  132.652   6.1060  126.201   10.677  ?   102.320   15.274  149.023   14.931  119.445   9.5334  145.859   7.6319 -26.41378 12.21197     ? 
1 1 1   16   29    7 o  111.953   6.2564   90.017   9.2857  ?    77.666   13.422  101.356   12.860  103.922   9.6291  119.985   7.9908 -16.06261 12.51285     ? 
1 1 1   16   29    8 o   28.870   8.1383   3.2286   5.1773  ?   -4.3978   8.5290   7.6783   6.5148   24.538   11.285   33.202   11.729 -8.663498 16.27667     ? 
1 1 1   16   29    9 o  105.036   6.3058   76.658   8.7054  ?    67.800   11.048   91.161   14.138   97.624   8.4376  112.449   9.3734 -14.82449 12.61163     ? 
1 1 1   16   29   10 o   67.214   10.326   34.283   7.5485  ?    32.493   8.4100   41.701   17.121   66.927   9.3684   67.501   18.404 -0.5738449 20.65155     ? 
1 1 1   16   29   11 o   29.987   8.1571   5.4683   4.6516  ?    4.2170   6.7173   6.6211   6.4475   28.656   11.487   31.319   11.585 -2.663324 16.31417     ? 
1 1 1   16   29   12 f   71.626   7.2180   37.181   6.8146  ?    32.864   8.7074   44.005   10.947   66.733   9.7280   76.519   10.666 -9.785660 14.43606     ? 
1 1 1   16   29   13 o   29.471   7.8188   3.1410   5.1447  ?    11.210   6.7658  -7.9197   7.9215   37.727   11.935   21.215   10.104 16.51280 15.63766     ? 
1 1 1   16   29   14 f   29.405   7.8365   3.6113   4.6208  ?   -1.8659   6.1616   10.651   6.9854   21.893   9.8818   36.917   12.165 -15.02379 15.67299     ? 
1 1 1   16   29   15 o   74.366   7.3311   40.510   7.1672  ?    36.579   9.1174   46.868   11.596   70.278   9.6722   78.454   11.019 -8.175751 14.66211     ? 
1 1 1   16   29   16 o   31.597   8.5893   6.0809   5.4594  ?    10.507   7.4273   0.8791   8.0520   36.404   12.546   26.789   11.735 9.614285 17.17866     ? 
1 1 1   16   29   17 o   40.943   9.8287   14.387   6.4484  ?    13.695   9.4177   14.998   8.8477   40.092   14.109   41.794   13.687 -1.702396 19.65731     ? 
1 1 1   16   29   18 o   50.741   10.200   22.855   7.3294  ?    26.190   10.464   19.643   10.270   54.705   14.153   46.777   14.693 7.927353 20.40034     ? 
1 1 1   16   29   19 o   34.506   9.1883   8.8505   5.8626  ?    6.3200   8.1839   11.518   8.4022   31.563   12.670   37.449   13.311 -5.886293 18.37663     ? 
1 1 1   16   29   20 o   57.544   11.710   32.457   8.9881  ?    32.167   10.327   33.362   18.252   61.593   12.913   53.495   19.539 8.098186 23.42051     ? 
1 1 1   16   29   21 o   67.605   8.9932   38.222   7.8733  ?    53.466   12.098   27.023   10.370   81.231   11.104   53.979   14.150 27.25219 17.98650     ? 
1 1 1   16   29   22 o   28.413   8.4380   3.2798   5.7515  ?   -2.3178   8.0433   9.1371   8.2277   23.554   10.878   33.272   12.902 -9.718630 16.87591     ? 
1 1 1   16   30    0 o   43.073   19.824   21.232   12.568  ?    21.232   12.568   0.0000   0.0000   43.073   19.824   43.073   19.824 0.000000 0.000000     ? 
1 1 1   16   30    1 o   59.131   12.628   32.262   10.602  ?    35.710   17.519   30.270   13.318   60.105   19.226   58.156   16.377 1.949741 25.25557     ? 
1 1 1   16   30    2 o   57.991   11.164   29.818   9.1618  ?    22.530   13.027   36.950   12.887   49.994   16.620   65.989   14.911 -15.99507 22.32873     ? 
1 1 1   16   30    3 o   48.319   11.174   20.220   8.7110  ?    27.505   12.403   13.127   12.237   55.772   15.839   40.866   15.767 14.90585 22.34835     ? 
1 1 1   16   30    4 o   88.912   9.7926   64.589   11.212  ?    54.351   15.998   74.471   15.718   79.709   15.522   98.115   11.944 -18.40662 19.58523     ? 
1 1 1   16   30    5 o   45.911   8.7564   17.870   4.9479  ?    12.697   12.091   18.911   5.4228   40.404   15.648   51.417   7.8630 -11.01356 17.51281     ? 
1 1 1   16   30    6 o   49.389   8.9827   19.985   5.9586  ?    18.712   9.2217   20.898   7.8073   47.330   13.725   51.448   11.592 -4.118484 17.96534     ? 
1 1 1   16   30    7 o   83.552   8.0712   57.397   7.7581  ?    29.170   11.220   83.251   10.739   58.820   14.350  108.285   7.3935 -49.46561 16.14230     ? 
1 1 1   16   30    8 o   47.698   8.4383   18.723   5.4402  ?    14.696   8.4178   21.611   7.1289   42.310   13.304   53.087   10.384 -10.77664 16.87659     ? 
1 1 1   16   30    9 o   93.423   6.5349   61.635   7.9964  ?    46.804   10.325   83.868   12.641   79.511   9.6811  107.335   8.7805 -27.82374 13.06980     ? 
1 1 1   16   30   10 o   40.965   10.618   14.268   7.8240  ?    17.175   9.1413   6.3064   15.129   45.032   13.816   36.897   16.126 8.134830 21.23507     ? 
1 1 1   16   30   11 o   21.857   7.4806  -5.7794   5.0375  ?  -15.0168   12.810  -4.0895   5.4789   24.940   12.118   18.773   8.7739 6.167410 14.96126     ? 
1 1 1   16   30   12 o   93.517   7.8699   67.931   9.8385  ?    75.036   14.159   61.297   13.680   98.738   10.691   88.296   11.551 10.44142 15.73974     ? 
1 1 1   16   30   13 o   58.158   9.6976   29.016   7.4356  ?    29.730   10.778   28.368   10.272   58.675   13.907   57.642   13.519 1.032230 19.39529     ? 
1 1 1   16   30   14 f   27.080   7.9191  -0.0189   5.5236  ?  -10.9086   8.2416   8.8612   7.4424   20.123   9.7646   34.036   12.470 -13.91265 15.83813     ? 
1 1 1   16   30   15 o   40.880   8.9047   13.972   5.3523  ?    13.175   7.2890   14.903   7.8846   39.792   12.358   41.967   12.824 -2.174946 17.80942     ? 
1 1 1   16   30   16 o   42.320   10.114   16.378   7.1994  ?    10.378   11.207   20.594   9.3939   36.520   14.768   48.119   13.824 -11.59912 20.22810     ? 
1 1 1   16   30   17 o   31.796   8.3326   7.7221   4.6885  ?    6.4432   6.1916   9.4410   7.1783   29.700   11.274   33.893   12.273 -4.192318 16.66519     ? 
1 1 1   16   30   18 o   49.256   10.170   23.304   7.4471  ?    30.844   10.740   16.322   10.335   57.674   14.020   40.838   14.735 16.83617 20.33940     ? 
1 1 1   16   31    0 o   23.653   15.120   3.3422   10.726  ?    3.3422   10.726   0.0000   0.0000   23.653   15.120   23.653   15.120 0.000000 0.000000     ? 
1 1 1   16   31    1 o   22.755   7.7903 -11.7832   7.2391  ?  -15.1831   11.426  -9.5033   9.3566   23.082   11.267   22.427   10.762 0.6548862 15.58070     ? 
1 1 1   16   31    2 o   56.138   11.553   29.867   9.2886  ?    26.649   13.240   32.986   13.035   52.563   16.703   59.713   15.966 -7.149818 23.10641     ? 
1 1 1   16   31    3 o   58.803   11.111   32.252   9.4351  ?    21.215   13.302   43.426   13.385   46.987   16.743   70.620   14.612 -23.63289 22.22293     ? 
1 1 1   16   31    4 o   47.764   12.215   20.799   9.9211  ?    14.499   12.549   31.303   16.203   40.898   15.913   54.629   18.537 -13.73053 24.43062     ? 
1 1 1   16   31    5 o   42.795   8.9982   14.562   4.4974  ?    15.683   12.150   14.384   4.8413   41.929   15.823   43.661   8.5729 -1.732189 17.99645     ? 
1 1 1   16   31    6 o   36.883   6.5153   10.944   3.8501  ?    2.2225   5.9604   17.189   5.0435   25.011   10.503   48.754   7.7125 -23.74319 13.03058     ? 
1 1 1   16   31    7 o   59.298   8.3624   28.662   6.4671  ?    23.954   9.5313   32.678   8.8038   52.946   13.407   65.650   9.9980 -12.70382 16.72477     ? 
1 1 1   16   31    8 o   30.312   7.8032   5.3500   4.8538  ?   -3.3348   7.5197   11.553   6.3550   22.858   10.543   37.766   11.507 -14.90771 15.60641     ? 
1 1 1   16   31    9 o   54.841   10.648   22.986   7.5278  ?    41.183   14.494   16.264   8.8092   66.376   16.380   43.305   13.609 23.07174 21.29526     ? 
1 1 1   16   31   10 o   74.663   11.141   56.914   9.3183  ?    61.504   10.531   40.363   19.998   91.175   8.6117   58.152   20.550 33.02231 22.28133     ? 
1 1 1   16   31   11 o   83.499   7.3849   53.899   8.0673  ?    52.248   10.310   56.505   12.956   83.127   9.2465   83.871   11.517 -0.7449570 14.76972     ? 
1 1 1   16   31   12 o   79.446   7.2608   48.967   7.6063  ?    46.093   9.8037   53.314   12.056   77.464   9.4355   81.427   11.039 -3.963379 14.52166     ? 
1 1 1   16   31   13 o   27.602   8.0535   4.4050   4.8240  ?    4.2159   6.6302   4.6178   7.0319   27.216   11.224   27.989   11.553 -0.7735748 16.10698     ? 
1 1 1   16   31   14 o   28.712   8.2383   5.1697   5.1327  ?    7.9303   6.7800   1.4638   7.8556   31.498   11.834   25.925   11.465 5.572624 16.47664     ? 
1 1 1   16   32    0 f   22.762   15.402  -1.0118   13.875  ?    0.0000   0.0000  -1.0118   13.875   22.762   15.402   22.762   15.402 -0.000000 0.000000     ? 
1 1 1   16   32    1 o   31.796   9.8080   4.8841   8.0003  ?    0.8544   11.335   8.8842   11.293   29.157   13.257   34.434   14.458 -5.276653 19.61609     ? 
1 1 1   16   32    2 o   38.939   11.015   14.289   8.7756  ?    11.790   12.472   16.739   12.350   36.909   15.322   40.969   15.830 -4.060066 22.03052     ? 
1 1 1   16   32    3 o   40.007   11.100   15.213   8.9427  ?    21.477   12.845   9.3219   12.457   44.991   16.398   35.022   14.964 9.968346 22.19953     ? 
1 1 1   16   32    4 o   76.120   11.337   56.632   11.211  ?    60.192   16.015   53.210   15.700   79.197   15.631   73.043   16.424 6.153328 22.67342     ? 
1 1 1   16   32    5 o   39.698   12.178   16.155   12.010  ?    16.017   16.898   16.296   17.074   39.620   17.182   39.777   17.261 -0.1569557 24.35517     ? 
1 1 1   16   32    6 o   37.176   9.3507   11.429   4.8807  ?    13.459   12.866   11.088   5.2751   37.740   15.606   36.613   10.306 1.126804 18.70141     ? 
1 1 1   17    0    1 o  274.436   9.6629  510.100   35.368  270.000  510.883   50.085  509.320   49.951  274.646   13.673  274.225   13.658 0.000000 0.000000  0.96 
1 1 1   17    0    2 o  126.050   10.283  111.043   16.771  180.000  115.150   23.803  106.995   23.633  128.554   14.252  123.546   14.827 0.000000 0.000000  0.45 
1 1 1   17    0    3 o  139.434   10.211  135.265   18.518   90.000  126.314   26.520  143.782   25.870  134.527   15.197  144.342   13.642 0.000000 0.000000  0.71 
1 1 1   17    0    4 o   73.816   12.803   42.435   10.210   0.0000   42.194   12.274   42.976   18.397   76.022   13.240   71.609   21.917 -0.000000 0.000000  0.60 
1 1 1   17    0    5 o  845.545   13.489  4856.00  144.117   90.000  4913.76  177.213  4743.18  247.657  854.023   15.482  837.068   22.093 -0.000000 0.000000  1.00 
1 1 1   17    0    6 o  651.391   11.344  2856.69   93.248   0.0000  2845.36  114.067  2879.52  161.906  650.082   13.094  652.701   18.527 -0.000000 0.000000  1.00 
1 1 1   17    0    7 o  275.703   8.3955  506.772   29.117   90.000  493.451   35.428  534.497   51.111  270.510   9.7933  280.896   13.639 -0.000000 0.000000  0.92 
1 1 1   17    0    8 f  104.793   10.505   79.672   12.295  180.000   81.902   14.741   74.572   22.289  108.981   10.295  100.604   18.316 -0.000000 0.000000  0.08 
1 1 1   17    0    9 o  417.837   9.2603  1174.87   48.787   90.000  1186.09   84.726  1169.31   59.673  418.927   15.123  416.747   10.691 0.000000 0.000000  0.44 
1 1 1   17    0   10 o  139.837   7.7774  121.862   12.743  180.000  109.779   14.618  160.112   26.007  126.982   8.6753  152.691   12.911 -0.000000 0.000000  0.95 
1 1 1   17    0   11 o  282.772   7.9723  535.865   26.123  270.000  531.742   30.151  548.277   52.316  281.082   8.0119  284.462   13.785 -0.000000 0.000000  0.98 
1 1 1   17    0   12 o  435.902   9.6528  1278.42   56.375  180.000  1278.42   56.375   0.0000   0.0000  435.902   9.6528  435.902   9.6528 -0.000000 0.000000  1.00 
1 1 1   17    0   13 o   46.685   10.815   19.379   7.4744  270.000   31.663   10.467   6.5994   10.677   64.704   13.714   28.666   16.727 -0.000000 0.000000  0.19 
1 1 1   17    0   14 o  133.083   8.5418  118.726   14.385  360.000  110.676   17.785  133.951   24.460  126.999   10.611  139.167   13.388 0.000000 0.000000  0.22 
1 1 1   17    0   15 o  174.503   8.0901  197.529   18.007   90.000  242.943   31.137  174.708   22.072  188.793   12.419  160.213   10.371 0.000000 0.000000  0.99 
1 1 1   17    0   16 o  111.123   7.6316   85.371   11.126  ?    86.561   15.685   84.166   15.786  111.963   10.667  110.283   10.917 -0.000000 0.000000     ? 
1 1 1   17    0   17 o  383.985   7.4475  993.947   38.280  ?   1029.10   54.483  959.675   53.794  390.727   10.413  377.242   10.651 0.000000 0.000000     ? 
1 1 1   17    0   18 o  116.596   9.5038   96.877   13.326  ?   100.465   16.493   90.127   22.619  120.895   10.345  112.297   15.945 -0.000000 0.000000     ? 
1 1 1   17    0   19 o  183.114   6.8973  227.482   16.830  ?   228.529   23.711  226.420   23.891  183.555   9.6926  182.673   9.8156 -0.000000 0.000000     ? 
1 1 1   17    0   20 o  228.063   6.8646  351.779   20.908  ?   342.574   29.362  361.249   29.780  225.008   9.7708  231.118   9.6448 -0.000000 0.000000     ? 
1 1 1   17    0   21 o  257.246   6.9298  447.273   23.829  ?   438.021   33.465  456.789   33.939  254.529   9.8357  259.964   9.7646 -0.000000 0.000000     ? 
1 1 1   17    0   22 o  262.604   6.9227  466.439   24.297  ?   450.237   34.292  482.771   34.430  257.970   9.9440  267.237   9.6339 0.000000 0.000000     ? 
1 1 1   17    0   23 o  287.574   10.008  564.652   38.331  ?   583.348   53.425  544.818   55.026  292.677   13.677  282.470   14.613 -0.000000 0.000000     ? 
1 1 1   17    0   24 o   91.538   11.991   64.400   11.802  ?    56.987   20.804   67.919   14.332   84.611   21.192   98.466   11.229 0.000000 0.000000     ? 
1 1 1   17    0   25 o  313.387   7.1661  664.607   30.048  ?   678.790   42.718  650.717   42.273  316.722   10.079  310.052   10.190 0.000000 0.000000     ? 
1 1 1   17    0   26 o  104.444   12.821   82.785   15.570  ?    97.203   21.211   65.939   22.928  117.297   14.010   91.590   21.477 0.000000 0.000000     ? 
1 1 1   17    0   27 o   97.981   8.0698   67.578   10.208  ?    65.784   14.700   69.250   14.187   96.505   11.833   99.457   10.976 0.000000 0.000000     ? 
1 1 1   17    0   28 o  197.291   6.9688  264.671   18.308  ?   285.284   26.325  245.363   25.478  204.843   9.6296  189.739   10.076 0.000000 0.000000     ? 
1 1 1   17    0   29 f   53.694   13.605   26.658   8.8953  ?    23.810   15.528   28.049   10.853   48.666   22.053   58.722   15.940 0.000000 0.000000     ? 
1 1 1   17    0   30 o  122.930   7.7003  104.657   12.451  ?   108.741   18.189  101.057   17.080  125.179   11.030  120.681   10.748 0.000000 0.000000     ? 
1 1 1   17    0   31 f  153.309   10.016  165.254   20.138  ?   155.669   28.763  174.469   28.203  148.538   14.772  158.080   13.529 0.000000 0.000000     ? 
1 1 1   17    0   32 o   21.662   9.8879  -0.9007   7.0497  ?    3.8866   8.9776  -8.6002   11.385   24.280   14.759   19.045   13.162 0.000000 0.000000     ? 
1 1 1   17    0   33 o  171.841   7.1912  202.856   16.431  ?   209.245   23.121  196.338   23.354  174.692   9.9412  168.990   10.394 -0.000000 0.000000     ? 
1 1 1   17    0   34 o   21.349   10.165  -3.5469   7.7737  ?   -4.8685   13.816  -2.9347   9.4033   23.201   15.600   19.496   13.035 -0.000000 0.000000     ? 
1 1 1   17    0   35 o   30.279   12.746   7.3490   8.5445  ?    7.7875   15.450   7.1557   10.256   32.142   19.452   28.417   16.475 -0.000000 0.000000     ? 
1 1 1   17    0   36 o   76.045   13.963   51.925   11.739  ?    59.135   14.452   37.945   20.125   90.358   12.632   61.731   24.907 0.000000 0.000000     ? 
1 1 1   17    0   37 o   56.755   14.926   29.720   10.113  ?    33.397   17.841   27.979   12.275   57.546   23.491   55.965   18.422 -0.000000 0.000000     ? 
1 1 1   17    0   38 o   21.591   10.543  -9.5113   9.7531  ?  -12.3095   12.445  -5.0577   15.701   18.604   13.058   24.578   16.557 -0.000000 0.000000     ? 
1 1 1   17    0   39 o   35.552   13.255   13.516   9.2149  ?    3.7333   16.557   17.907   11.092   29.549   18.848   41.556   18.643 -0.000000 0.000000     ? 
1 1 1   17    0   40 o   75.629   13.583   44.048   11.456  ?    34.336   13.878   64.817   20.296   62.095   19.058   89.163   19.361 0.000000 0.000000     ? 
1 1 1   17    0   41 o   20.058   9.4758  -2.5139   7.0099  ?   -3.4272   9.9052  -1.5974   9.9219   19.517   13.148   20.599   13.649 -0.000000 0.000000     ? 
1 1 1   17    0   42 o   45.107   10.759   19.364   8.2711  ?    1.3492   12.251   34.452   11.212   24.508   15.854   65.706   14.550 0.000000 0.000000     ? 
1 1 1   17    0   43 o   46.345   13.405   21.712   8.8393  ?    14.270   12.034   30.432   13.027   35.631   18.830   57.059   19.084 -0.000000 0.000000     ? 
1 1 1   17    0   44 o   20.012   9.6137  -3.7952   7.5669  ?  -10.6974   13.812  -0.8352   9.0450   20.118   14.040   19.906   13.137 0.000000 0.000000     ? 
1 1 1   17    0   45 o   18.892   9.1090  -5.3912   6.8593  ?    1.5198   10.824 -10.0297   8.8673   22.813   14.811   14.970   10.608 0.000000 0.000000     ? 
1 1 1   17    0   46 o   19.588   9.4790  -4.8807   7.9212  ?   -7.4017   11.371  -2.5037   11.041   18.632   12.942   20.545   13.853 -0.000000 0.000000     ? 
1 1 1   17    0   47 o   18.617   8.8608  -8.5490   6.3851  ?    6.2764   9.9206 -19.0338   8.3429   25.515   15.513   11.718   8.5676 0.000000 0.000000     ? 
1 1 1   17    0   48 o   30.371   12.361   11.489   8.2202  ?    8.6013   11.916   14.111   11.355   27.701   16.916   33.042   18.029 0.000000 0.000000     ? 
1 1 1   17    1    0 o  102.486   7.7624   73.586   10.187   90.000   84.528   14.294   62.290   14.523  110.922   9.7825   94.050   12.055 0.000000 0.000000  0.27 
1 1 1   17    1    1 o  124.197   4.9424  103.580   8.2331   86.700  104.186   11.683  102.983   11.605  124.557   6.9927  123.836   6.9864 0.7207260 9.884776  0.90 
1 1 1   17    1    2 o   71.802   7.9843   35.769   7.3275  100.700   38.323   9.6345   32.265   11.286   75.499   9.5141   68.106   12.825 7.392967 15.96852  0.14 
1 1 1   17    1    3 o  253.959   5.1508  429.346   17.405  325.900  404.916   22.952  462.403   26.699  245.550   6.9687  262.369   7.5867 -16.81914 10.30151  0.91 
1 1 1   17    1    4 o  227.974   5.1222  344.382   15.529  207.600  314.819   20.401  385.117   23.947  216.507   7.0250  239.441   7.4563 -22.93413 10.24435  0.86 
1 1 1   17    1    5 o  277.539   5.2572  517.703   19.371   68.600  519.214   25.651  515.698   29.551  278.044   6.8780  277.034   7.9528 1.010071 10.51441  0.92 
1 1 1   17    1    6 o  557.344   6.5329  2098.46   48.319  112.000  2160.03   64.378  2019.03   73.120  566.871   8.4669  547.818   9.9512 19.05322 13.06578  0.95 
1 1 1   17    1    7 o  244.802   4.7994  402.536   15.758   37.200  398.784   22.310  406.271   22.260  243.661   6.8264  245.942   6.7480 -2.280685 9.598710  0.90 
1 1 1   17    1    8 o  326.481   5.0060  716.065   21.921  114.700  711.381   30.995  720.753   31.008  325.411   7.1011  327.551   7.0578 -2.139923 10.01192  0.96 
1 1 1   17    1    9 o  132.953   5.3180  117.568   9.4322   63.400  107.117   12.571  131.031   14.268  126.264   7.4228  139.642   7.6176 -13.37818 10.63607  0.81 
1 1 1   17    1   10 o  377.463   5.5771  956.678   27.974  250.300  951.318   37.072  963.766   42.631  376.288   7.3452  378.637   8.3942 -2.348572 11.15412  0.95 
1 1 1   17    1   11 o  283.119   5.6065  538.722   21.278  295.800  563.620   30.286  514.453   29.901  289.589   7.7972  276.650   8.0581 12.93933 11.21292  0.93 
1 1 1   17    1   12 o  211.112   5.1313  299.473   14.395  323.400  299.303   19.097  299.696   21.905  211.071   6.7455  211.152   7.7344 -0.8061218E-01 10.26267  0.93 
1 1 1   17    1   13 o  358.111   5.1396  861.987   24.685  114.500  876.262   34.972  847.813   34.849  361.071   7.2211  355.151   7.3156 5.919891 10.27927  0.92 
1 1 1   17    1   14 o  311.576   4.9858  652.494   20.836   32.700  654.511   29.482  650.481   29.452  312.058   7.0435  311.094   7.0583 0.9635620 9.971506  0.91 
1 1 1   17    1   15 o  307.869   5.7181  637.552   23.612  297.400  629.837   33.353  645.303   33.431  305.997   8.1263  309.741   8.0468 -3.743195 11.43624  0.97 
1 1 1   17    1   16 o  239.369   4.8219  385.148   15.476  ?   398.847   21.978  371.676   21.796  243.598   6.7265  235.140   6.9107 8.458282 9.643894     ? 
1 1 1   17    1   17 o  119.193   5.1909   95.578   8.2974  ?    97.557   11.726   93.594   11.742  120.432   7.2594  117.953   7.4219 2.479149 10.38184     ? 
1 1 1   17    1   18 o  315.724   5.4220  674.243   22.696  ?   647.517   34.452  694.733   30.166  310.074   8.2836  321.374   6.9982 -11.29910 10.84402     ? 
1 1 1   17    1   19 o  512.157   5.8291  1766.97   40.043  ?   1754.20   56.538  1779.81   56.721  510.297   8.2603  514.018   8.2270 -3.721100 11.65827     ? 
1 1 1   17    1   20 o  302.761   4.9654  616.833   20.163  ?   626.359   28.611  607.434   28.419  305.087   6.9917  300.434   7.0524 4.653259 9.930820     ? 
1 1 1   17    1   21 f  108.173   5.2400   78.840   7.5997  ?    80.865   10.698   76.776   10.798  109.585   7.2782  106.762   7.5405 2.822830 10.48002     ? 
1 1 1   17    1   22 o  174.415   5.9515  207.913   13.103  ?   213.337   16.137  197.414   22.451  177.992   6.7592  170.838   9.7977 7.153442 11.90296     ? 
1 1 1   17    1   23 o   47.383   7.7143   14.122   5.3791  ?    4.3938   7.0845   27.365   8.2659   31.175   12.005   63.591   9.6911 -32.41521 15.42852     ? 
1 1 1   17    1   24 f   51.428   9.4267   19.308   6.2382  ?    15.722   11.579   20.775   7.4048   48.408   15.645   54.447   10.520 -6.039700 18.85335     ? 
1 1 1   17    1   25 o  121.374   5.9902   99.758   9.7384  ?    96.603   14.001  102.715   13.554  119.481   8.7364  123.268   8.1980 -3.787460 11.98047     ? 
1 1 1   17    1   26 o   88.992   6.7658   53.756   8.0710  ?    55.284   11.334   52.183   11.496   90.298   9.3581   87.686   9.7741 2.612434 13.53169     ? 
1 1 1   17    1   27 o  163.122   6.3756  179.021   13.746  ?   188.827   21.583  172.329   17.830  166.717   9.6517  159.528   8.3330 7.188675 12.75124     ? 
1 1 1   17    1   28 f  125.090   5.9154  105.980   9.9190  ?   109.222   14.339  103.005   13.736  126.914   8.4232  123.267   8.3077 3.646606 11.83081     ? 
1 1 1   17    1   29 o   29.500   7.7654   3.3188   4.4234  ?    8.3777   6.4548  -1.1606   6.0739   35.600   11.692   23.399   10.222 12.20138 15.53088     ? 
1 1 1   17    1   30 o  111.490   6.3559   85.486   9.0227  ?    82.126   15.222   87.306   11.203  109.494   10.365  113.485   7.3599 -3.991936 12.71183     ? 
1 1 1   17    1   31 o   31.904   8.7058   4.5866   5.1416  ?    6.2300   8.4071   3.6046   6.4987   34.682   13.144   29.127   11.419 5.555208 17.41168     ? 
1 1 1   17    1   32 o  119.438   5.6526   97.092   8.9940  ?    96.360   12.020   98.023   13.557  119.033   7.5285  119.843   8.4339 -0.8103561 11.30528     ? 
1 1 1   17    1   33 o   87.823   6.2887   52.852   7.3700  ?    53.392   9.9654   52.200   10.949   88.414   8.4033   87.232   9.3582 1.182167 12.57738     ? 
1 1 1   17    1   34 o   71.521   6.4988   35.213   6.2239  ?    37.451   8.7928   32.964   8.8111   73.862   8.8753   69.181   9.4956 4.681114 12.99758     ? 
1 1 1   17    1   35 o  118.932   5.3292   96.503   8.4992  ?    94.087   12.020   98.918   12.019  117.418   7.6324  120.447   7.4395 -3.028656 10.65832     ? 
1 1 1   17    1   36 o   88.294   5.9391   53.616   7.0104  ?    49.009   9.9577   58.142   9.8713   84.430   8.7931   92.159   7.9857 -7.729408 11.87811     ? 
1 1 1   17    1   37 o   35.867   8.5022   8.4510   4.9915  ?    4.9225   7.0692   11.959   7.0489   31.098   11.987   40.635   12.061 -9.537542 17.00448     ? 
1 1 1   17    1   38 o   87.716   6.5778   54.651   7.5347  ?    59.888   9.9317   47.549   11.565   93.206   7.9443   82.226   10.486 10.97939 13.15555     ? 
1 1 1   17    1   39 o   81.557   6.9288   47.425   7.4259  ?    42.774   11.330   50.928   9.8325   77.555   10.891   85.558   8.5679 -8.003220 13.85753     ? 
1 1 1   17    1   40 o   51.451   9.1918   19.446   6.3452  ?    26.192   9.9457   14.815   8.2401   58.676   12.981   44.226   13.017 14.45019 18.38357     ? 
1 1 1   17    1   41 o   44.585   9.0221   15.607   6.0439  ?    20.503   7.7478   7.9962   9.6596   52.515   11.332   36.656   14.042 15.85962 18.04413     ? 
1 1 1   17    1   42 o   34.293   8.8532   7.7181   5.3318  ?    9.0176   7.3175   6.2473   7.7849   35.815   12.446   32.772   12.594 3.043270 17.70635     ? 
1 1 1   17    1   43 f   24.248   7.7554  -4.6542   5.3102  ?   -8.6010   6.7059   1.9821   8.6955   18.986   9.1106   29.511   12.553 -10.52520 15.51071     ? 
1 1 1   17    1   44 f   35.780   8.8947   8.2437   5.9656  ?    14.704   7.9294  -0.1821   9.0555   43.401   12.768   28.159   12.387 15.24133 17.78945     ? 
1 1 1   17    1   45 o   67.152   9.4092   35.702   8.2857  ?    51.575   12.561   23.473   11.024   82.171   11.397   52.134   14.975 30.03672 18.81837     ? 
1 1 1   17    1   46 o   38.487   9.7569   12.066   6.8433  ?    15.943   8.2543   3.5435   12.238   43.815   13.062   33.158   14.498 10.65747 19.51372     ? 
1 1 1   17    1   47 o   25.884   9.0439 -10.0211   6.5391  ?  -11.1986   7.0280  -2.4314   17.843   17.944   8.7750   33.825   15.817 -15.88106 18.08785     ? 
1 1 1   17    1   48 f   23.864   7.9620  -4.3993   6.0652  ?   -4.3696   7.2318  -4.4696   11.137   21.377   10.019   26.350   12.377 -4.972948 15.92403     ? 
1 1 1   17    2    0 o  203.975   8.1235  277.337   20.989  270.000  267.044   25.753  297.699   36.223  198.708   9.7155  209.241   13.022 -0.000000 0.000000  0.88 
1 1 1   17    2    1 o  239.611   5.4857  385.699   17.628  180.300  395.050   24.990  376.440   24.868  242.505   7.6829  236.716   7.8324 5.788559 10.97147  0.94 
1 1 1   17    2    2 o  531.860   7.5910  1904.34   53.095  118.200  1908.64   68.689  1897.97   83.690  532.777   9.6121  530.943   11.752 1.834717 15.18199  0.97 
1 1 1   17    2    3 o  137.738   5.2902  125.663   9.6992  212.300  107.642   12.923  148.910   14.678  126.584   7.6113  148.893   7.3495 -22.30869 10.58044  0.91 
1 1 1   17    2    4 f  494.473   6.1722  1650.75   40.500  279.000  1697.33   53.937  1590.53   61.324  502.596   8.0009  486.349   9.4006 16.24689 12.34449  0.97 
1 1 1   17    2    5 o  203.881   5.1466  278.764   13.947  255.000  275.773   18.476  282.726   21.265  202.634   6.7980  205.128   7.7290 -2.494507 10.29326  0.81 
1 1 1   17    2    6 o  369.607   6.2726  910.596   29.362  163.100  894.904   35.871  942.458   51.114  364.973   7.3275  374.240   10.183 -9.266937 12.54516  0.72 
1 1 1   17    2    7 o  274.093   5.9559  504.009   20.644  231.600  501.951   25.262  508.145   35.820  273.361   6.8897  274.826   9.7172 -1.464569 11.91187  0.91 
1 1 1   17    2    8 o   46.112   9.2977   13.069   5.8622  283.000   9.3112   7.1584   20.720   10.215   37.846   12.307   54.378   13.940 -16.53184 18.59544  0.53 
1 1 1   17    2    9 o   60.350   7.7290   25.771   5.9676  158.700   30.576   8.0466   19.898   8.8962   67.432   8.8965   53.267   12.641 14.16550 15.45807  0.83 
1 1 1   17    2   10 o  181.970   4.7773  222.386   11.659  352.100  225.322   16.603  219.529   16.377  183.154   6.7584  180.785   6.7539 2.369568 9.554623  0.88 
1 1 1   17    2   11 o  170.470   4.8133  195.232   10.975   83.200  214.894   15.708  176.477   15.341  178.867   6.5472  162.072   7.0572 16.79517 9.626560  0.95 
1 1 1   17    2   12 o  161.855   5.4924  176.112   11.924  150.100  175.820   16.861  176.405   16.865  161.720   7.7729  161.990   7.7620 -0.2693634 10.98482  0.67 
1 1 1   17    2   13 o  172.452   5.2072  200.084   11.931   64.100  201.180   15.844  198.649   18.131  173.026   6.8270  171.878   7.8647 1.147675 10.41446  0.87 
1 1 1   17    2   14 o  549.043   6.9291  2030.29   51.025  117.500  2004.94   72.085  2055.75   72.237  545.596   9.8503  552.490   9.7478 -6.893677 13.85817  0.98 
1 1 1   17    2   15 o  435.877   7.6973  1281.05   45.000   0.0000  1284.32   63.953  1277.84   63.331  436.419   10.925  435.335   10.846 1.083649 15.39461  0.96 
1 1 1   17    2   16 o  599.489   6.7880  2418.10   53.993  ?   2443.86   82.849  2399.09   71.186  602.063   10.259  596.915   8.8912 5.148071 13.57593     ? 
1 1 1   17    2   17 o   71.121   7.4822   36.455   6.5804  ?    26.714   10.102   43.633   8.6726   61.730   12.627   80.512   8.0309 -18.78191 14.96444     ? 
1 1 1   17    2   18 o  133.291   5.9409  111.820   10.155  ?   147.511   17.857   94.761   12.346  147.936   8.9995  118.646   7.7580 29.28922 11.88183     ? 
1 1 1   17    2   19 o  292.190   5.3543  575.264   20.749  ?   571.190   31.752  578.300   27.411  291.202   8.1292  293.178   6.9706 -1.976196 10.70856     ? 
1 1 1   17    2   20 o  150.350   5.3660  152.865   10.706  ?   147.474   16.213  157.035   14.257  147.940   8.1704  152.759   6.9584 -4.819168 10.73191     ? 
1 1 1   17    2   21 o  324.652   5.4695  713.026   23.538  ?   730.133   31.214  690.474   35.838  329.310   7.0668  319.994   8.3499 9.315887 10.93891     ? 
1 1 1   17    2   22 o  127.663   5.4377  109.614   9.2174  ?   107.991   12.160  111.807   14.132  126.600   7.1611  128.726   8.1848 -2.125832 10.87531     ? 
1 1 1   17    2   23 o   34.002   8.2852   7.1485   4.5800  ?    7.0559   6.5756   7.2358   6.3830   33.972   11.799   34.031   11.634 -0.5835724E-01 16.57033     ? 
1 1 1   17    2   24 o  181.524   7.8108  221.119   15.022  ?   228.339   34.326  219.409   16.707  182.627   14.013  180.420   6.9039 2.207092 15.62161     ? 
1 1 1   17    2   25 o  233.893   8.1295  370.110   21.609  ?   377.598   44.713  367.828   24.682  234.460   14.218  233.326   7.8868 1.134567 16.25907     ? 
1 1 1   17    2   26 o   37.001   8.1466   8.5709   4.9747  ?    14.628   6.8600   1.8524   7.2247   45.455   11.300   28.547   11.738 16.90853 16.29320     ? 
1 1 1   17    2   27 o  138.445   6.0326  127.645   10.655  ?   122.898   13.067  137.066   18.409  134.870   7.2231  142.019   9.6641 -7.148575 12.06519     ? 
1 1 1   17    2   28 o  117.195   5.7030   94.063   8.8402  ?    85.762   13.296  100.640   11.835  112.394   8.8196  121.996   7.2327 -9.601974 11.40605     ? 
1 1 1   17    2   29 o   35.957   8.6721   8.2808   5.0287  ?    7.0560   7.5321   9.2658   6.7546   34.794   12.576   37.120   11.945 -2.325970 17.34418     ? 
1 1 1   17    2   30 o  140.209   6.0972  134.984   10.921  ?   129.870   18.307  137.808   13.607  137.798   9.9051  142.620   7.1129 -4.822205 12.19445     ? 
1 1 1   17    2   31 o   54.834   8.1627   21.645   5.8044  ?    19.260   8.4744   23.754   7.9664   51.726   12.380   57.943   10.642 -6.217316 16.32539     ? 
1 1 1   17    2   32 f  196.588   6.2698  262.888   16.257  ?   256.734   21.046  271.992   25.598  194.071   8.0849  199.105   9.5853 -5.033218 12.53968     ? 
1 1 1   17    2   33 o  106.327   6.4750   74.171   8.7970  ?    67.307   10.706   88.442   15.436   99.342   8.0346  113.312   10.156 -13.97057 12.94994     ? 
1 1 1   17    2   34 o   82.900   7.0213   44.212   7.5233  ?    35.290   9.2644   61.489   12.892   71.531   9.6561   94.270   10.196 -22.73952 14.04257     ? 
1 1 1   17    2   35 o  180.425   5.4125  222.392   12.948  ?   223.854   17.109  220.430   19.811  181.362   7.0331  179.488   8.2289 1.874359 10.82494     ? 
1 1 1   17    2   36 o   35.677   8.8206   8.0854   5.1510  ?    7.2874   6.7660   9.1855   7.9442   33.933   11.957   37.421   12.971 -3.488564 17.64112     ? 
1 1 1   17    2   37 o   97.519   6.2052   65.364   8.0220  ?    63.010   10.494   68.672   12.443   95.618   8.1824   99.421   9.3310 -3.803032 12.41039     ? 
1 1 1   17    2   38 o   75.577   7.0147   40.665   6.9165  ?    43.678   9.0341   36.396   10.751   79.446   8.4779   71.709   11.178 7.737549 14.02944     ? 
1 1 1   17    2   39 f   37.341   10.069   8.2943   6.5559  ?    6.9935   12.501   8.7878   7.6997   38.486   15.585   36.195   12.755 2.291451 20.13896     ? 
1 1 1   17    2   40 o  100.447   6.4832   72.003   8.5478  ?    65.365   13.117   76.902   11.269   95.793   10.209  105.100   7.9939 -9.306618 12.96643     ? 
1 1 1   17    2   41 o   61.196   8.5210   28.649   6.6450  ?    32.327   8.5915   23.173   10.483   67.702   9.4610   54.690   14.175 13.01199 17.04210     ? 
1 1 1   17    2   42 o   46.271   8.9967   15.949   5.8733  ?    11.140   7.8217   22.167   8.8934   38.833   12.877   53.708   12.568 -14.87488 17.99350     ? 
1 1 1   17    2   43 o   17.596   6.0172 -11.1028   4.3737  ?  -17.3401   6.0015  -4.0384   6.3871   14.123   7.0994   21.069   9.7173 -6.945955 12.03444     ? 
1 1 1   17    2   44 f   34.277   8.9934   7.5899   5.5376  ?    10.183   8.1859   5.4022   7.5192   37.333   13.152   31.220   12.269 6.112177 17.98674     ? 
1 1 1   17    2   45 o   24.756   7.7663  -1.4950   5.3618  ?   -6.8105   8.0888   2.6711   7.1610   22.063   10.420   27.449   11.519 -5.385963 15.53264     ? 
1 1 1   17    2   46 o   39.569   9.3510   12.766   5.8140  ?    13.918   8.6331   11.810   7.8648   40.901   13.526   38.237   12.915 2.663231 18.70195     ? 
1 1 1   17    2   47 o   24.095   7.6675  -2.3539   5.3230  ?   -6.5506   7.2820   2.4614   7.8003   20.587   9.7710   27.604   11.819 -7.017281 15.33509     ? 
1 1 1   17    2   48 o   29.919   8.3649   4.8835   5.5378  ?    11.180   7.5316  -2.5262   8.1707   36.039   12.621   23.798   10.981 12.24122 16.72978     ? 
1 1 1   17    3    0 o  251.493   6.7949  426.522   22.842  270.000  435.911   32.536  417.397   32.076  254.239   9.5718  248.747   9.6470 -0.000000 0.000000  0.99 
1 1 1   17    3    1 o  559.985   6.5128  2110.26   48.404   7.5000  2094.64   73.865  2122.02   64.080  558.064   9.8681  561.907   8.5022 -3.843384 13.02562  0.98 
1 1 1   17    3    2 o  302.544   5.6714  614.957   23.012  311.400  620.545   32.859  609.579   32.236  303.889   8.0615  301.198   7.9794 2.691101 11.34276  0.90 
1 1 1   17    3    3 f  345.305   5.4667  800.633   25.024  255.800  804.388   38.479  797.882   32.941  345.958   8.2922  344.652   7.1258 1.305969 10.93335  0.94 
1 1 1   17    3    4 o  272.943   5.5814  500.384   20.429  158.400  512.964   29.258  488.417   28.537  276.289   7.8951  269.598   7.8915 6.691345 11.16284  0.90 
1 1 1   17    3    5 o  276.530   5.8522  499.494   20.487   87.500  557.341   36.280  472.410   24.824  287.864   9.3963  265.196   6.9788 22.66788 11.70446  0.92 
1 1 1   17    3    6 o  213.399   5.1677  306.909   14.579  310.500  300.156   22.483  311.810   19.151  211.333   7.9314  215.465   6.6267 -4.132034 10.33542  0.71 
1 1 1   17    3    7 o  381.317   6.2873  966.493   30.362   19.200  1011.72   52.998  944.395   37.044  387.721   10.191  374.913   7.3666 12.80865 12.57461  0.95 
1 1 1   17    3    8 o  100.850   6.8950   67.628   9.2227  105.400   63.429   12.028   73.618   14.368   97.113   9.2340  104.588   10.242 -7.475365 13.78994  0.90 
1 1 1   17    3    9 o  230.155   6.0963  348.944   18.530  336.200  317.819   23.819  396.658   29.491  217.448   8.1668  242.863   9.0533 -25.41530 12.19258  0.80 
1 1 1   17    3   10 o   60.588   8.2149   22.721   6.3194   85.000   16.112   7.7234   36.105   10.992   47.963   12.027   73.213   11.193 -25.24965 16.42985  0.88 
1 1 1   17    3   11 o  118.057   5.5050   93.334   8.6616  355.500   90.740   11.543   96.676   13.103  116.200   7.4064  119.914   8.1465 -3.714577 11.01004  0.81 
1 1 1   17    3   12 o  376.009   5.6218  954.630   28.043  134.300  979.483   37.291  922.283   42.544  381.744   7.2829  370.273   8.5662 11.47061 11.24365  0.96 
1 1 1   17    3   13 o  331.966   5.0367  740.708   22.427  118.700  740.166   31.723  741.250   31.709  331.844   7.1272  332.087   7.1188 -0.2436829 10.07344  0.94 
1 1 1   17    3   14 o  528.507   5.8899  1878.97   41.750  325.700  1908.69   59.250  1849.67   58.840  532.664   8.2930  524.349   8.3661 8.314270 11.77989  0.97 
1 1 1   17    3   15 o  135.863   6.3743  124.392   11.442  ?   123.546   17.754  124.993   14.964  135.422   9.7741  136.304   8.1850 -0.8821716 12.74861     ? 
1 1 1   17    3   16 o   26.881   7.8830   0.8980   4.6444  ?   -0.5241   6.1465   2.7903   7.0906   24.302   10.451   29.460   11.805 -5.158245 15.76595     ? 
1 1 1   17    3   17 o  119.200   5.5632   95.866   8.7878  ?    97.160   11.609   94.130   13.449  120.179   7.2017  118.221   8.4813 1.958527 11.12646     ? 
1 1 1   17    3   18 o  478.885   6.1270  1549.50   38.957  ?   1514.83   59.106  1576.14   51.800  473.964   9.2975  483.807   7.9824 -9.843689 12.25401     ? 
1 1 1   17    3   19 o  140.641   5.0101  133.101   9.4459  ?   139.099   13.437  127.241   13.281  143.781   6.9675  137.501   7.2013 6.280731 10.02024     ? 
1 1 1   17    3   20 o  233.018   5.2427  364.968   16.215  ?   361.300   21.391  369.924   24.862  231.708   6.8829  234.328   7.9101 -2.620102 10.48542     ? 
1 1 1   17    3   21 o  371.905   6.0234  933.102   30.047  ?   931.173   42.412  935.045   42.573  371.522   8.5110  372.289   8.5257 -0.7677917 12.04676     ? 
1 1 1   17    3   22 o  272.855   4.9115  501.575   17.974  ?   505.222   25.345  497.884   25.494  273.861   6.8997  271.849   6.9919 2.012482 9.823041     ? 
1 1 1   17    3   23 o  110.077   6.1396   81.905   9.0603  ?    79.174   12.844   84.609   12.782  108.235   8.8475  111.920   8.5148 -3.685394 12.27926     ? 
1 1 1   17    3   24 o  189.773   6.2741  241.348   15.727  ?   231.266   20.352  256.296   24.781  185.017   8.2009  194.529   9.4974 -9.512238 12.54814     ? 
1 1 1   17    3   25 o  187.394   6.8408  238.160   17.163  ?   257.649   24.536  219.484   24.017  194.963   9.3825  179.824   9.9576 15.13849 13.68154     ? 
1 1 1   17    3   26 o   89.897   10.077   58.800   10.922  ?    49.734   18.615   63.559   13.487   83.116   17.262   96.678   10.401 -13.56142 20.15339     ? 
1 1 1   17    3   27 f  110.890   5.4088   83.130   7.9600  ?    67.863   10.984  100.014   11.551  100.106   8.1806  121.675   7.0780 -21.56898 10.81761     ? 
1 1 1   17    3   28 o  121.262   5.9956   99.910   9.7333  ?   103.023   13.497   96.536   14.049  123.284   8.1623  119.240   8.7843 4.044716 11.99113     ? 
1 1 1   17    3   29 o   37.830   8.2321   8.5494   5.1972  ?    16.416   7.4351   1.0327   7.2678   47.956   11.670   27.704   11.614 20.25172 16.46410     ? 
1 1 1   17    3   30 o   18.764   6.1481  -6.1678   3.8383  ?   -1.1389   5.5372 -10.8193   5.3253   22.246   9.7383   15.283   7.5075 6.963280 12.29623     ? 
1 1 1   17    3   31 o   20.286   6.4891  -4.8375   3.9862  ?    0.4243   5.7955  -9.5616   5.4915   24.319   10.292   16.253   7.9060 8.065878 12.97811     ? 
1 1 1   17    3   32 o  130.704   5.5392  116.932   9.6133  ?   111.892   14.478  120.905   12.856  128.013   8.4319  133.395   7.1855 -5.381165 11.07833     ? 
1 1 1   17    3   33 o   92.895   6.2047   59.603   7.6447  ?    63.921   10.330   54.375   11.366   96.815   7.9552   88.975   9.5240 7.839882 12.40932     ? 
1 1 1   17    3   34 o   43.753   8.2887   14.113   5.6353  ?    22.064   7.4626   3.5631   8.5962   55.613   10.386   31.893   12.920 23.72060 16.57737     ? 
1 1 1   17    3   35 o  159.967   5.7814  175.028   12.383  ?   161.809   17.352  188.745   17.677  153.719   8.4160  166.214   7.9290 -12.49492 11.56279     ? 
1 1 1   17    3   36 o  106.058   5.5085   77.028   7.8328  ?    74.104   11.021   80.013   11.135  103.993   7.9009  108.123   7.6779 -4.130714 11.01701     ? 
1 1 1   17    3   37 o   39.584   8.7239   11.230   5.4536  ?    15.520   7.2219   5.5367   8.3189   45.930   11.692   33.239   12.950 12.69083 17.44780     ? 
1 1 1   17    3   38 o   34.927   8.6239   7.7626   5.1038  ?    10.836   7.2242   4.7002   7.2114   38.924   12.335   30.929   12.056 7.994656 17.24781     ? 
1 1 1   17    3   39 o   60.662   9.5567   26.386   7.0048  ?    32.082   13.187   24.147   8.2676   64.027   15.518   57.296   11.159 6.731037 19.11347     ? 
1 1 1   17    3   40 o   53.488   9.1281   22.233   6.4703  ?    18.847   9.9585   24.706   8.5116   49.309   14.253   57.667   11.408 -8.358295 18.25611     ? 
1 1 1   17    3   41 o   22.906   7.4827  -5.9800   5.0867  ?   -8.6630   6.2780  -0.8527   8.6788   18.213   8.7595   27.599   12.134 -9.385712 14.96537     ? 
1 1 1   17    3   42 o   44.363   8.9935   15.568   6.0166  ?    20.855   7.9212   8.3588   9.2501   52.477   11.565   36.250   13.776 16.22718 17.98700     ? 
1 1 1   17    3   43 o   19.115   6.4004  -7.4215   4.4627  ?   -3.3151   6.2883 -11.5883   6.3345   21.388   9.7819   16.843   8.2567 4.544346 12.80071     ? 
1 1 1   17    3   44 o   19.338   6.4754  -8.6903   4.6330  ?   -1.9858   6.6557 -14.9931   6.4532   22.958   10.325   15.718   7.8179 7.240002 12.95074     ? 
1 1 1   17    3   45 o   26.369   7.1895  -1.1861   4.6674  ?    10.016   6.5325 -12.8696   6.6712   35.958   11.760   16.779   8.2737 19.17872 14.37903     ? 
1 1 1   17    3   46 f   34.180   8.9874   8.5796   5.6726  ?    5.0368   8.5915   11.318   7.5531   30.903   12.764   37.456   12.656 -6.552380 17.97486     ? 
1 1 1   17    3   47 o   23.602   7.4602  -2.0989   5.0559  ?    2.8007   7.1025  -7.1324   7.1988   27.075   11.422   20.129   9.5995 6.945473 14.92050     ? 
1 1 1   17    3   48 o   21.537   7.1193  -5.8238   5.1320  ?  -10.9679   6.7758   1.0977   7.8597   17.289   8.4881   25.786   11.432 -8.496550 14.23854     ? 
1 1 1   17    4    0 o  423.625   9.2489  1202.37   49.396   90.000  1187.04   60.286  1233.69   86.164  419.918   10.719  427.332   15.075 0.000000 0.000000  1.00 
1 1 1   17    4    1 o  245.839   5.1526  407.075   16.833  208.200  414.246   22.445  397.857   25.448  248.351   6.7381  243.328   7.7972 5.022491 10.30526  0.81 
1 1 1   17    4    2 o  185.418   5.1070  229.951   12.636  267.800  221.653   16.905  240.455   19.020  181.657   6.9381  189.180   7.4958 -7.523392 10.21392  0.91 
1 1 1   17    4    3 o  607.454   6.2842  2480.97   51.201  326.900  2504.55   72.690  2457.76   72.131  610.318   8.8796  604.589   8.8949 5.729919 12.56843  0.96 
1 1 1   17    4    4 o  444.966   5.8906  1333.50   34.822  116.900  1350.26   46.328  1311.73   52.796  448.261   7.7053  441.672   8.9120 6.588745 11.78115  0.96 
1 1 1   17    4    5 o  232.008   5.1456  359.342   15.836  122.200  376.648   24.511  346.943   20.748  236.746   7.7190  227.270   6.8063 9.476807 10.29120  0.82 
1 1 1   17    4    6 o  326.752   5.7781  718.275   25.290   81.200  675.268   35.757  761.320   35.773  316.935   8.4114  336.569   7.9242 -19.63400 11.55611  0.95 
1 1 1   17    4    7 f  136.123   6.2591  130.613   10.478  215.100  108.623   18.132  141.640   12.840  127.025   10.642  145.221   6.5917 -18.19595 12.51821  0.93 
1 1 1   17    4    8 o  298.602   5.2889  600.087   20.992  193.500  606.703   27.961  591.541   31.777  300.531   6.9366  296.673   7.9857 3.857269 10.57771  0.91 
1 1 1   17    4    9 o  207.354   4.7474  288.750   13.202  133.400  294.958   18.800  282.711   18.544  209.554   6.6886  205.155   6.7389 4.398956 9.494788  0.87 
1 1 1   17    4   10 o  392.535   6.4366  1041.42   31.989  107.500  1051.59   39.331  1021.53   54.984  395.582   7.4127  389.487   10.525 6.095215 12.87323  0.96 
1 1 1   17    4   11 o  361.562   5.5304  876.987   26.568  134.800  865.238   35.131  892.684   40.607  358.797   7.2999  364.327   8.3097 -5.529327 11.06071  0.91 
1 1 1   17    4   12 o   62.198   7.3759   25.945   5.9395  159.600   20.652   7.8521   33.024   9.0808   54.364   11.143   70.031   9.6673 -15.66650 14.75182  0.32 
1 1 1   17    4   13 o  219.693   5.1769  323.821   15.124  186.200  329.241   23.029  319.710   20.055  221.274   7.7593  218.111   6.8554 3.162659 10.35389  0.92 
1 1 1   17    4   14 o  431.512   6.2667  1253.26   36.271   84.700  1258.79   51.308  1247.74   51.281  432.467   8.8453  430.558   8.8798 1.908661 12.53350  0.96 
1 1 1   17    4   15 o  280.238   5.6586  528.363   21.270  ?   527.148   30.026  529.587   30.133  279.915   7.9974  280.561   8.0075 -0.6455383 11.31717     ? 
1 1 1   17    4   16 o  242.351   5.2431  397.150   16.831  ?   409.065   22.309  381.411   25.641  246.656   6.7433  238.045   8.0306 8.610687 10.48628     ? 
1 1 1   17    4   17 o  171.776   5.9272  198.421   12.922  ?   197.748   15.876  199.741   22.245  171.464   6.9029  172.088   9.6371 -0.6238251 11.85432     ? 
1 1 1   17    4   18 o  431.978   6.6845  1260.52   36.503  ?   1264.02   44.737  1253.56   63.139  433.299   7.6976  430.658   10.930 2.640961 13.36890     ? 
1 1 1   17    4   19 o  110.812   6.6554   86.218   9.2088  ?    93.352   11.421   72.963   15.568  117.768   7.2304  103.856   11.176 13.91254 13.31073     ? 
1 1 1   17    4   20 o  287.522   6.0837  563.057   22.081  ?   574.398   27.148  540.889   37.956  292.125   6.9287  282.920   10.002 9.205292 12.16747     ? 
1 1 1   17    4   21 o  191.830   5.1856  247.518   13.218  ?   251.081   20.180  244.842   17.493  192.978   7.7964  190.682   6.8394 2.296417 10.37120     ? 
1 1 1   17    4   22 o   81.903   6.4221   45.644   6.9425  ?    43.525   10.682   47.193   9.1351   80.184   9.9317   83.621   8.1447 -3.437775 12.84424     ? 
1 1 1   17    4   23 o  212.941   6.1733  305.747   17.408  ?   302.071   22.806  310.878   26.944  211.536   8.0380  214.346   9.3718 -2.810181 12.34668     ? 
1 1 1   17    4   24 o  217.654   5.2028  320.789   15.038  ?   328.072   20.040  311.403   22.751  220.594   6.7728  214.714   7.8997 5.880020 10.40559     ? 
1 1 1   17    4   25 o  119.182   5.1527   95.875   8.2350  ?    92.924   11.578   98.896   11.715  117.319   7.3576  121.045   7.2158 -3.726257 10.30546     ? 
1 1 1   17    4   26 o   94.116   6.7596   60.733   7.9947  ?    58.356   13.853   61.920   9.7894   92.515   11.164   95.717   7.6251 -3.202156 13.51925     ? 
1 1 1   17    4   27 f   38.694   8.6398   10.068   4.9726  ?    10.827   7.6430   9.5113   6.5481   39.973   12.690   37.415   11.729 2.558453 17.27967     ? 
1 1 1   17    4   28 o  131.155   6.1729  116.067   10.309  ?   114.455   12.681  119.208   17.700  130.071   7.2688  132.239   9.9791 -2.167953 12.34574     ? 
1 1 1   17    4   29 o  241.538   4.9183  394.845   15.933  ?   398.918   22.568  390.797   22.499  242.788   6.9301  240.288   6.9809 2.500214 9.836575     ? 
1 1 1   17    4   30 o   70.977   6.2942   34.452   5.9619  ?    30.482   8.4205   38.442   8.4424   66.798   9.3984   75.157   8.3747 -8.359100 12.58836     ? 
1 1 1   17    4   31 o   88.845   5.9109   54.612   6.8886  ?    41.902   9.7792   67.130   9.7052   78.255   9.3168   99.436   7.2768 -21.18085 11.82175     ? 
1 1 1   17    4   32 o   45.512   8.2734   14.960   5.1472  ?    11.657   7.3364   18.161   7.2234   40.689   12.356   50.335   11.006 -9.645668 16.54688     ? 
1 1 1   17    4   33 o   77.798   6.7469   42.824   6.8228  ?    33.659   10.171   50.321   9.1997   69.722   10.876   85.874   7.9871 -16.15212 13.49375     ? 
1 1 1   17    4   34 o   96.814   6.3206   64.776   8.1350  ?    55.080   11.502   74.481   11.508   89.344   9.5977  104.284   8.2271 -14.93923 12.64128     ? 
1 1 1   17    4   35 o   27.986   8.0000   2.2778   4.7973  ?    5.0107   6.3416  -1.3783   7.3350   30.501   11.448   25.472   11.178 5.029444 15.99992     ? 
1 1 1   17    4   36 o  105.847   6.5185   72.559   8.8348  ?    62.105   10.725   94.627   15.583   95.008   8.4161  116.687   9.9565 -21.67858 13.03701     ? 
1 1 1   17    4   37 o  142.546   5.5885  139.562   10.570  ?   137.170   13.917  142.823   16.250  141.367   7.3399  143.726   8.4291 -2.359238 11.17694     ? 
1 1 1   17    4   38 f   54.856   8.4213   22.972   6.1439  ?    15.030   9.2858   29.156   8.1939   45.085   13.940   64.627   9.4526 -19.54207 16.84263     ? 
1 1 1   17    4   39 o   84.582   7.1454   52.915   7.6892  ?    40.658   11.937   61.608   10.052   74.968   11.871   94.196   7.9564 -19.22713 14.29084     ? 
1 1 1   17    4   40 o   50.721   9.2958   19.929   6.4127  ?    17.010   9.5836   22.295   8.6291   47.037   14.086   54.405   12.134 -7.367645 18.59170     ? 
1 1 1   17    4   41 o   59.970   8.2609   27.169   6.4214  ?    32.680   8.7631   20.779   9.4367   67.960   9.6134   51.979   13.437 15.98183 16.52180     ? 
1 1 1   17    4   42 o   37.173   9.0723   9.8388   5.7327  ?    13.334   7.6544   5.3733   8.6515   41.743   12.609   32.604   13.048 9.138969 18.14470     ? 
1 1 1   17    4   43 f   35.291   10.461   4.8228   8.4616  ?   -1.5361   14.000   8.4829   10.621   33.353   14.989   37.229   14.598 -3.875450 20.92293     ? 
1 1 1   17    4   44 o   28.193   7.8714   2.5368   4.8078  ?    8.4645   6.8762  -3.1329   6.7248   34.236   12.055   22.149   10.125 12.08702 15.74279     ? 
1 1 1   17    4   45 o   17.054   5.8451 -10.1158   4.2117  ?  -15.6775   5.9027  -4.3479   6.0112   14.306   7.1701   19.802   9.2331 -5.496138 11.69020     ? 
1 1 1   17    4   46 o   28.184   8.3587   3.3596   5.3289  ?    3.7423   7.6215   2.9935   7.4539   28.629   11.939   27.739   11.702 0.8905315 16.71736     ? 
1 1 1   17    4   47 o   25.092   7.8606   0.0642   5.2570  ?   -1.4042   7.8654   1.2498   7.0674   24.617   11.133   25.567   11.100 -0.9501972 15.72117     ? 
1 1 1   17    4   48 o   25.089   7.4848  -1.7666   5.1602  ?    8.6766   7.1807 -12.9183   7.4203   32.577   12.191   17.601   8.6878 14.97543 14.96955     ? 
1 1 1   17    5    0 o  143.518   6.9288  140.250   13.162  270.000  128.171   18.385  152.950   18.852  137.017   10.131  150.020   9.4548 0.000000 0.000000  0.99 
1 1 1   17    5    1 o  317.355   4.9502  676.560   21.071  142.300  673.481   29.804  679.637   29.794  316.632   7.0177  318.078   6.9834 -1.446564 9.900328  0.94 
1 1 1   17    5    2 o  638.625   6.9721  2741.74   59.144  187.600  2726.68   78.285  2761.77   90.277  636.726   9.1664  640.525   10.508 -3.799744 13.94416  0.99 
1 1 1   17    5    3 o  147.887   4.8734  147.463   9.6296  158.900  135.504   13.812  158.776   13.433  142.017   7.2508  153.756   6.5135 -11.73869 9.746720  0.89 
1 1 1   17    5    4 o  386.091   5.2104  1001.62   26.963  194.500  951.901   37.923  1052.45   38.342  376.387   7.5119  395.795   7.2224 -19.40869 10.42070  0.86 
1 1 1   17    5    5 o  149.801   5.1705  149.860   10.348  318.800  141.102   13.899  160.751   15.500  144.926   7.1499  154.676   7.4710 -9.750046 10.34100  0.87 
1 1 1   17    5    6 o  224.641   5.1200  339.119   15.307   97.200  339.758   20.423  338.300   23.121  224.907   6.7701  224.375   7.6826 0.5325165 10.23991  0.88 
1 1 1   17    5    7 o  107.576   7.1669   77.540   10.312  257.800   86.235   15.106   69.953   14.111  113.205   9.9483  101.947   10.319 11.25832 14.33385  0.81 
1 1 1   17    5    8 o  435.383   6.2616  1274.81   36.565   14.200  1271.49   51.907  1278.07   51.517  434.815   8.9002  435.951   8.8102 -1.136627 12.52329  0.96 
1 1 1   17    5    9 o  227.877   5.5249  349.527   16.863  141.900  332.530   24.052  365.959   23.649  222.404   8.0627  233.349   7.5559 -10.94569 11.04985  0.62 
1 1 1   17    5   10 o  239.514   4.7791  385.523   15.350  222.300  376.297   21.731  394.710   21.685  236.648   6.8462  242.380   6.6700 -5.732605 9.558234  0.92 
1 1 1   17    5   11 o  441.174   5.9063  1313.53   34.583  260.500  1340.59   45.974  1278.25   52.485  446.528   7.6760  435.819   8.9786 10.70877 11.81254  0.97 
1 1 1   17    5   12 o  177.979   5.1354  211.715   12.161  116.500  203.874   16.080  222.193   18.588  174.172   6.8830  181.786   7.6233 -7.613800 10.27082  0.79 
1 1 1   17    5   13 o  245.555   4.8136  405.301   15.850   75.100  416.494   22.425  394.127   22.405  248.950   6.7157  242.160   6.8979 6.790634 9.627135  0.93 
1 1 1   17    5   14 o   69.319   6.7481   32.160   6.2040  ?    31.043   8.1241   33.723   9.6094   67.904   8.9198   70.735   10.128 -2.830887 13.49617     ? 
1 1 1   17    5   15 o   84.143   6.0955   47.666   6.8261  ?    47.740   10.319   47.609   9.1026   84.180   9.1387   84.107   8.0688 0.7350159E-01 12.19107     ? 
1 1 1   17    5   16 o  236.011   5.2370  376.408   16.390  ?   363.410   24.902  386.341   21.769  232.338   7.9908  239.685   6.7714 -7.347153 10.47402     ? 
1 1 1   17    5   17 o  444.726   5.9482  1334.69   35.104  ?   1316.38   53.503  1348.54   46.516  441.891   9.0269  447.561   7.7486 -5.669983 11.89640     ? 
1 1 1   17    5   18 o  107.364   5.7375   78.826   8.0705  ?    84.074   10.565   71.474   12.505  111.778   7.0469  102.949   9.0563 8.828499 11.47500     ? 
1 1 1   17    5   19 o  122.663   7.7818  102.536   10.563  ?   103.123   11.965  100.462   22.491  123.769   7.2071  121.556   13.794 2.213387 15.56358     ? 
1 1 1   17    5   20 o  198.966   5.1963  266.056   13.737  ?   262.398   18.161  270.947   21.000  197.427   6.8583  200.505   7.8084 -3.077393 10.39261     ? 
1 1 1   17    5   21 o  336.100   5.5179  763.327   24.607  ?   751.568   37.507  772.214   32.605  333.679   8.3802  338.522   7.1807 -4.842987 11.03589     ? 
1 1 1   17    5   22 o  306.145   6.4396  635.801   25.975  ?   645.511   33.859  621.914   40.493  309.237   8.1631  303.052   9.9617 6.185181 12.87918     ? 
1 1 1   17    5   23 o  114.430   5.5326   88.443   8.4218  ?    88.790   11.227   87.996   12.735  114.736   7.2954  114.125   8.3197 0.6108246 11.06529     ? 
1 1 1   17    5   24 o  336.944   5.5127  766.648   24.658  ?   769.093   37.689  764.818   32.604  337.240   8.3321  336.648   7.2206 0.5919800 11.02550     ? 
1 1 1   17    5   25 o  170.623   5.2700  196.164   11.960  ?   200.029   18.203  193.229   15.865  172.027   7.8890  169.219   6.9898 2.807327 10.54006     ? 
1 1 1   17    5   26 o   49.869   9.2330   18.458   6.1166  ?    13.706   10.801   20.702   7.4213   45.502   15.134   54.236   10.582 -8.733593 18.46603     ? 
1 1 1   17    5   27 f  245.157   5.6539  406.516   18.576  ?   430.247   26.817  384.628   25.755  252.043   7.9325  238.270   8.0587 13.77364 11.30781     ? 
1 1 1   17    5   28 o   56.795   7.3412   22.537   5.4385  ?    19.179   7.7015   25.876   7.6809   51.931   11.372   61.659   9.2874 -9.727489 14.68235     ? 
1 1 1   17    5   29 f  110.416   5.7645   82.124   8.4486  ?    78.141   11.066   87.691   13.081  107.314   7.6880  113.519   8.5914 -6.204788 11.52898     ? 
1 1 1   17    5   30 o  196.257   5.2324  261.317   13.637  ?   261.867   20.801  260.903   18.060  196.277   7.9012  196.238   6.8615 0.3877258E-01 10.46471     ? 
1 1 1   17    5   31 o   84.193   11.298   51.204   12.206  ?    46.268   16.116   57.845   18.694   79.514   15.668   88.873   16.283 -9.359306 22.59662     ? 
1 1 1   17    5   32 o   51.077   8.1033   18.763   5.4146  ?    18.813   7.6135   18.712   7.7021   51.162   11.388   50.992   11.531 0.1699982 16.20658     ? 
1 1 1   17    5   33 o   89.621   5.8180   55.048   6.9752  ?    51.033   9.9325   58.954   9.7978   86.314   8.5793   92.928   7.8607 -6.613777 11.63595     ? 
1 1 1   17    5   34 o  203.538   5.3130  281.681   14.391  ?   290.288   21.895  275.134   19.096  206.073   7.9212  201.004   7.0829 5.069839 10.62607     ? 
1 1 1   17    5   35 o   76.988   6.2657   40.659   6.3657  ?    31.620   8.7268   50.937   9.3062   67.694   9.6112   86.282   8.0413 -18.58830 12.53146     ? 
1 1 1   17    5   36 o   42.807   9.3770   12.603   5.6964  ?    11.026   6.9929   15.715   9.8208   39.280   12.089   46.334   14.338 -7.053963 18.75405     ? 
1 1 1   17    5   37 o   15.591   5.3863 -10.1652   3.7109  ?   -6.4826   5.3635 -13.5468   5.1396   17.523   8.3369   13.658   6.8224 3.864635 10.77262     ? 
1 1 1   17    5   38 o   61.568   8.3095   28.783   6.4922  ?    21.798   10.085   33.726   8.4836   53.588   13.910   69.548   9.0944 -15.95936 16.61895     ? 
1 1 1   17    5   39 f   48.015   8.2516   17.340   5.8173  ?    26.065   8.0500   7.8045   8.4159   60.642   9.8969   35.388   13.206 25.25400 16.50311     ? 
1 1 1   17    5   40 o  101.252   6.6928   72.654   9.0388  ?    68.612   13.240   76.182   12.370   98.286   10.044  104.218   8.8489 -5.932693 13.38563     ? 
1 1 1   17    5   41 o   34.630   8.9370   7.8109   5.4040  ?    7.2119   7.6709   8.4011   7.6142   33.921   12.618   35.338   12.659 -1.417351 17.87399     ? 
1 1 1   17    5   42 o   73.732   8.2473   41.140   7.7434  ?    50.265   10.835   31.613   11.071   83.755   9.6448   63.709   13.381 20.04634 16.49461     ? 
1 1 1   17    5   43 o   48.094   8.5132   17.678   5.6381  ?    24.064   8.1964   11.942   7.7678   56.492   11.213   39.696   12.813 16.79519 17.02647     ? 
1 1 1   17    5   44 o   31.119   7.9819   3.5635   5.0637  ?    13.316   7.5015  -4.6000   6.8632   40.913   12.509   21.326   9.9175 19.58738 15.96374     ? 
1 1 1   17    5   45 o   17.589   6.0082  -9.1115   4.2790  ?   -4.8318   6.2895 -12.7994   5.8385   20.013   9.3685   15.166   7.5250 4.847356 12.01642     ? 
1 1 1   17    5   46 o   26.703   7.9019   1.9121   4.9572  ?    6.3202   7.1055  -2.2680   6.9194   30.790   11.976   22.616   10.312 8.173632 15.80385     ? 
1 1 1   17    5   47 o   26.587   8.1386   1.8772   5.3244  ?    0.3941   8.3082   2.9109   6.9359   26.364   11.718   26.810   11.298 -0.4460373 16.27730     ? 
1 1 1   17    6    0 o  686.515   11.714  3189.02  101.716  270.000  3205.98  124.997  3155.77  175.008  689.952   13.519  683.079   19.135 -0.000000 0.000000  1.00 
1 1 1   17    6    1 o  313.188   5.6765  659.251   23.843  314.000  646.928   33.654  671.669   33.785  310.244   8.0875  316.131   7.9677 -5.886993 11.35308  0.97 
1 1 1   17    6    2 o  311.280   6.3624  653.288   25.980  329.200  643.355   41.130  659.881   33.512  309.216   9.9168  313.345   7.9735 -4.128662 12.72481  0.91 
1 1 1   17    6    3 o  209.001   5.7881  295.899   15.233   57.700  286.881   26.389  300.406   18.655  206.511   9.5270  211.491   6.5762 -4.980347 11.57626  0.92 
1 1 1   17    6    4 o  326.138   5.3522  713.274   23.163  256.200  724.504   35.572  705.006   30.521  328.319   8.0776  323.958   7.0240 4.361176 10.70442  0.88 
1 1 1   17    6    5 o  205.664   4.7473  284.605   13.070  321.300  266.511   18.599  302.261   18.372  199.183   6.9616  212.146   6.4564 -12.96359 9.494678  0.89 
1 1 1   17    6    6 o  144.183   4.8412  140.062   9.3343  207.900  130.225   13.377  149.399   13.031  139.222   7.1633  149.143   6.5142 -9.920868 9.682357  0.71 
1 1 1   17    6    7 o  222.651   5.1059  333.941   15.063  222.400  327.492   23.057  338.744   19.897  220.737   7.7875  224.566   6.6056 -3.829254 10.21173  0.27 
1 1 1   17    6    8 o  551.124   5.9894  2042.51   44.273   80.500  2068.20   62.959  2017.39   62.269  554.552   8.4643  547.695   8.4764 6.856201 11.97886  0.98 
1 1 1   17    6    9 o  132.473   5.3616  116.676   9.3774   84.600  125.099   14.828  111.063   12.105  136.390   8.1056  128.555   7.0204 7.834732 10.72323  0.90 
1 1 1   17    6   10 o  236.464   6.2495  382.127   19.236  183.000  350.029   30.453  403.437   24.813  227.964   9.9595  244.963   7.5520 -16.99893 12.49893  0.40 
1 1 1   17    6   11 o  207.084   4.7396  288.138   13.164  156.700  290.737   18.766  285.621   18.470  208.002   6.7264  206.167   6.6790 1.835159 9.479157  0.91 
1 1 1   17    6   12 o  179.799   5.4781  217.603   13.194  341.400  230.258   18.643  204.906   18.674  185.056   7.5108  174.543   7.9765 10.51338 10.95614  0.52 
1 1 1   17    6   13 o  144.402   5.6703  140.128   10.972  ?   137.014   15.130  143.583   15.936  142.718   7.9036  146.086   8.1327 -3.368027 11.34054     ? 
1 1 1   17    6   14 o  203.852   4.7926  279.347   13.103  ?   277.010   18.380  281.762   18.685  202.987   6.7507  204.717   6.8047 -1.729706 9.585247     ? 
1 1 1   17    6   15 o  314.671   5.3739  666.987   22.467  ?   671.177   29.846  661.508   34.129  315.888   7.0441  313.453   8.1177 2.434692 10.74786     ? 
1 1 1   17    6   16 o  316.223   6.4152  675.921   26.664  ?   683.419   34.539  664.862   41.948  318.568   8.0832  313.878   9.9639 4.689697 12.83030     ? 
1 1 1   17    6   17 o  173.452   6.1453  201.211   14.097  ?   193.839   18.311  211.938   22.087  169.643   8.0472  177.260   9.2898 -7.616257 12.29057     ? 
1 1 1   17    6   18 o  275.181   5.6363  510.232   20.798  ?   496.369   29.421  524.078   29.403  271.427   8.0814  278.935   7.8590 -7.508148 11.27261     ? 
1 1 1   17    6   19 o  212.895   4.8348  305.060   13.806  ?   300.965   19.464  309.206   19.585  211.455   6.8626  214.336   6.8123 -2.881134 9.669677     ? 
1 1 1   17    6   20 o  205.765   6.1862  287.705   16.792  ?   296.742   22.048  275.225   25.910  209.775   7.8360  201.756   9.5746 8.019501 12.37242     ? 
1 1 1   17    6   21 o  190.570   6.1947  246.566   15.562  ?   252.303   20.353  238.492   24.146  193.390   7.8464  187.751   9.5882 5.639557 12.38946     ? 
1 1 1   17    6   22 o  187.831   4.8393  237.734   12.192  ?   235.095   17.194  240.402   17.289  186.780   6.8632  188.881   6.8243 -2.101517 9.678554     ? 
1 1 1   17    6   23 o   55.581   7.8777   21.808   5.6209  ?    21.129   8.5501   22.324   7.4595   54.645   11.994   56.516   10.216 -1.870968 15.75547     ? 
1 1 1   17    6   24 o  132.900   6.2958  119.473   10.975  ?   120.280   17.468  118.946   14.108  133.137   9.7820  132.663   7.9284 0.4741058 12.59152     ? 
1 1 1   17    6   25 o   57.977   7.7370   23.131   5.7362  ?    27.133   8.9561   20.348   7.4692   62.198   11.145   53.756   10.735 8.442566 15.47396     ? 
1 1 1   17    6   26 o  154.927   4.9370  162.216   10.255  ?   157.855   14.572  166.494   14.434  152.843   7.1080  157.011   6.8537 -4.167740 9.874078     ? 
1 1 1   17    6   27 o  173.587   5.2991  203.052   12.187  ?   209.475   18.890  198.474   15.950  175.815   8.0105  171.358   6.9393 4.456985 10.59822     ? 
1 1 1   17    6   28 o  110.170   5.6041   82.211   8.2042  ?    83.326   12.519   81.371   10.862  110.741   8.4280  109.600   7.3888 1.141922 11.20829     ? 
1 1 1   17    6   29 o  122.304   6.6813  108.049   10.082  ?   120.447   12.529   85.272   16.983  133.335   7.0058  111.272   11.379 22.06339 13.36253     ? 
1 1 1   17    6   30 o  115.642   5.3176   90.821   8.2001  ?   104.244   11.814   78.340   11.391  123.965   7.1049  107.318   7.9136 16.64668 10.63512     ? 
1 1 1   17    6   31 o  116.613   5.9132   93.141   9.2135  ?    85.159   13.163  100.808   12.901  111.589   8.7944  121.636   7.9072 -10.04695 11.82650     ? 
1 1 1   17    6   32 o  162.245   5.0025  178.894   10.875  ?   168.193   15.269  189.909   15.492  157.271   7.2382  167.219   6.9071 -9.947540 10.00499     ? 
1 1 1   17    6   33 o  113.480   5.3269   87.912   8.1045  ?    90.629   11.441   85.175   11.482  115.275   7.3998  111.685   7.6645 3.590172 10.65373     ? 
1 1 1   17    6   34 o  104.382   5.4886   74.401   7.6818  ?    76.544   10.853   72.250   10.874  105.918   7.6395  102.847   7.8828 3.070961 10.97725     ? 
1 1 1   17    6   35 o   59.297   8.2517   25.475   6.3234  ?    26.654   8.7986   24.216   9.0941   60.908   11.182   57.685   12.138 3.223293 16.50348     ? 
1 1 1   17    6   36 o   33.101   7.8853   5.6668   4.8047  ?   -1.6781   6.8005   12.987   6.7892   24.058   10.651   42.145   11.630 -18.08738 15.77067     ? 
1 1 1   17    6   37 o   80.779   7.1758   45.762   7.7747  ?    45.715   11.025   45.808   10.965   80.726   10.182   80.832   10.114 -0.1062698 14.35160     ? 
1 1 1   17    6   38 o   38.458   8.9550   10.496   5.5907  ?    5.8757   8.5087   14.006   7.4164   33.547   13.090   43.368   12.224 -9.820835 17.91005     ? 
1 1 1   17    6   39 o   45.809   8.8814   15.971   5.6460  ?    17.578   7.7907   14.194   8.1939   48.254   12.068   43.364   13.034 4.890041 17.76271     ? 
1 1 1   17    6   40 o   52.104   8.1710   17.548   6.0389  ?    35.522   9.8938   6.8766   7.6238   70.591   10.449   33.617   12.565 36.97362 16.34197     ? 
1 1 1   17    6   41 o   48.178   8.6587   18.502   5.8413  ?    11.386   8.9253   23.833   7.7256   39.579   13.746   56.778   10.532 -17.19987 17.31735     ? 
1 1 1   17    6   42 o   36.333   8.6750   7.9922   5.5994  ?    0.8193   7.6776   16.143   8.1841   27.103   11.668   45.563   12.841 -18.45955 17.35005     ? 
1 1 1   17    6   43 o   21.653   6.7209  -8.0804   4.4646  ?    4.7971   6.5675 -19.1448   6.0876   29.548   11.508   13.759   6.9458 15.78822 13.44179     ? 
1 1 1   17    6   44 o   44.712   8.9865   16.200   6.0470  ?    23.145   8.5006   9.0853   8.6038   53.933   12.054   35.490   13.332 18.44289 17.97300     ? 
1 1 1   17    6   45 o   37.642   8.4614   9.9620   5.3452  ?    18.437   7.9358   2.9247   7.2316   47.612   12.329   27.672   11.592 19.93955 16.92278     ? 
1 1 1   17    6   46 o   38.727   9.0807   12.407   5.7163  ?    8.2847   8.3090   16.111   7.8765   33.721   12.997   43.732   12.686 -10.01162 18.16149     ? 
1 1 1   17    6   47 o   22.808   7.3682  -2.2876   5.1079  ?   -5.4419   7.6181   0.2887   6.8849   21.447   10.124   24.169   10.708 -2.722284 14.73636     ? 
1 1 1   17    7    0 o  527.467   8.2867  1871.65   58.523   90.000  1778.80   81.642  1969.78   83.935  513.978   11.857  540.957   11.580 0.000000 0.000000  1.00 
1 1 1   17    7    1 f  433.391   5.3831  1262.19   31.292   90.900  1267.48   44.296  1256.92   44.212  434.298   7.6041  432.484   7.6216 1.814545 10.76621  0.96 
1 1 1   17    7    2 o  279.276   4.8368  523.882   18.116  124.900  526.873   25.841  520.990   25.405  280.057   6.8792  278.495   6.8011 1.562805 9.673599  0.92 
1 1 1   17    7    3 o  501.772   5.7190  1692.29   38.489   24.600  1710.92   54.723  1674.06   54.144  504.504   8.0869  499.040   8.0889 5.463501 11.43797  0.98 
1 1 1   17    7    4 o  145.315   5.2334  143.900   9.9992   75.200  130.294   15.322  153.992   13.196  139.215   8.2057  151.415   6.4978 -12.20016 10.46680  0.58 
1 1 1   17    7    5 o  207.707   4.7383  289.491   13.182   24.400  311.842   18.966  268.605   18.335  215.461   6.5628  199.953   6.8363 15.50777 9.476550  0.81 
1 1 1   17    7    6 o  453.418   5.4985  1381.64   33.434  179.500  1420.06   47.731  1344.63   46.846  459.609   7.7426  447.227   7.8094 12.38159 10.99704  0.98 
1 1 1   17    7    7 o  104.632   5.8934   74.025   8.2265  315.700   67.962   11.924   79.532   11.364  100.503   8.8456  108.761   7.7899 -8.257973 11.78674  0.46 
1 1 1   17    7    8 o  239.847   5.7526  385.003   17.475  294.500  392.673   30.311  381.184   21.388  241.517   9.3569  238.177   6.6948 3.340164 11.50526  0.90 
1 1 1   17    7    9 o  122.687   6.2355  101.199   10.034  125.800  101.753   15.976  100.838   12.894  122.921   9.6899  122.454   7.8506 0.4668732 12.47106  0.67 
1 1 1   17    7   10 o  234.256   7.2648  354.802   18.389  150.200  395.397   41.769  345.041   20.481  241.917   12.872  226.594   6.7387 15.32370 14.52959  0.65 
1 1 1   17    7   11 o  189.667   7.4901  243.685   15.119   23.300  240.557   34.023  244.454   16.877  188.605   13.449  190.728   6.5971 -2.122971 14.98011  0.78 
1 1 1   17    7   12 f  198.925   4.7464  266.147   12.654  ?   260.528   18.137  271.477   17.665  196.867   6.8684  200.982   6.5527 -4.115189 9.492811     ? 
1 1 1   17    7   13 o  161.444   5.9824  181.911   12.104  ?   156.233   20.422  195.817   15.029  152.214   10.003  170.674   6.5650 -18.45964 11.96477     ? 
1 1 1   17    7   14 o  100.776   6.9310   63.152   8.9704  ?    44.952   11.125   96.978   15.166   81.619   10.162  119.934   9.4279 -38.31438 13.86197     ? 
1 1 1   17    7   15 o  203.318   5.1500  277.261   13.907  ?   271.927   18.341  284.474   21.329  201.069   6.8008  205.568   7.7357 -4.498611 10.30009     ? 
1 1 1   17    7   16 o  239.680   6.1786  389.929   19.447  ?   401.407   25.275  373.275   30.445  244.167   7.7175  235.194   9.6509 8.972763 12.35720     ? 
1 1 1   17    7   17 o  280.000   4.9006  527.557   18.404  ?   531.861   26.068  523.280   25.988  281.141   6.9128  278.859   6.9481 2.281891 9.801113     ? 
1 1 1   17    7   18 o  200.854   5.5377  272.325   14.889  ?   255.710   21.224  288.424   20.893  194.775   8.1242  206.933   7.5274 -12.15791 11.07538     ? 
1 1 1   17    7   19 o  150.262   6.3590  152.809   12.454  ?   151.121   20.083  153.863   15.876  149.460   10.018  151.064   7.8350 -1.604401 12.71803     ? 
1 1 1   17    7   20 o   58.328   8.0439   23.768   6.1283  ?    21.117   9.0212   26.040   8.3510   54.639   12.571   62.016   10.039 -7.377148 16.08776     ? 
1 1 1   17    7   21 o  156.712   4.8879  165.438   10.272  ?   170.530   14.659  160.526   14.398  159.085   6.8699  154.339   6.9549 4.745941 9.775809     ? 
1 1 1   17    7   22 o  208.264   6.1493  293.809   16.882  ?   296.005   21.983  290.653   26.356  209.378   7.8276  207.150   9.4859 2.228729 12.29853     ? 
1 1 1   17    7   23 o  337.658   6.5651  776.007   29.160  ?   790.691   37.924  754.770   45.608  341.945   8.2685  333.371   10.200 8.574371 13.13025     ? 
1 1 1   17    7   24 o  333.178   5.5361  756.661   24.446  ?   800.064   32.757  702.102   36.726  344.286   7.0935  322.070   8.5015 22.21567 11.07223     ? 
1 1 1   17    7   25 o  213.211   5.1921  306.517   14.750  ?   301.202   19.682  313.327   22.278  211.193   6.9482  215.229   7.7171 -4.035645 10.38418     ? 
1 1 1   17    7   26 o  133.032   5.0489  119.684   9.0056  ?   117.808   12.845  121.497   12.630  131.990   7.2555  134.075   7.0229 -2.085388 10.09770     ? 
1 1 1   17    7   27 o   44.221   8.0481   15.102   5.6281  ?    0.4112   9.9055   22.105   6.8393   31.424   13.383   57.017   8.9429 -25.59325 16.09616     ? 
1 1 1   17    7   28 o  171.849   5.2668  200.701   12.049  ?   204.258   16.169  196.260   18.069  173.689   6.9406  170.010   7.9236 3.679321 10.53358     ? 
1 1 1   17    7   29 o   90.620   6.2319   55.380   7.5027  ?    51.787   9.8346   60.384   11.605   87.209   8.4076   94.030   9.2011 -6.821274 12.46387     ? 
1 1 1   17    7   30 o  193.521   6.0373  255.870   15.652  ?   268.699   22.057  242.856   22.214  198.511   8.2840  188.531   8.7847 9.980469 12.07461     ? 
1 1 1   17    7   31 o   43.261   8.4230   13.422   5.0583  ?    12.057   7.1643   14.779   7.1426   41.218   12.140   45.304   11.680 -4.086609 16.84594     ? 
1 1 1   17    7   32 o   40.473   8.3303   11.674   4.8195  ?    10.227   6.8884   13.062   6.7455   38.335   12.032   42.612   11.524 -4.277294 16.66061     ? 
1 1 1   17    7   33 o   41.323   8.3931   12.256   4.9050  ?    11.437   6.9539   13.068   6.9197   40.090   11.997   42.556   11.741 -2.466179 16.78628     ? 
1 1 1   17    7   34 f   84.642   6.4041   49.662   7.1635  ?    52.096   9.5081   46.467   10.894   87.263   8.1234   82.021   9.9026 5.241806 12.80821     ? 
1 1 1   17    7   35 o   84.685   6.3728   48.927   7.1757  ?    45.026   9.4220   54.315   11.072   80.803   8.6934   88.566   9.3208 -7.762665 12.74567     ? 
1 1 1   17    7   36 o   51.166   8.8285   19.903   6.1227  ?    14.134   9.0767   24.720   8.2938   43.972   13.813   58.360   10.999 -14.38808 17.65691     ? 
1 1 1   17    7   37 o  112.040   6.2601   87.045   9.3976  ?    91.721   13.666   82.849   12.944  114.882   8.8688  109.198   8.8373 5.684044 12.52015     ? 
1 1 1   17    7   38 o   46.972   9.2112   16.776   5.9437  ?    17.205   7.6533   16.123   9.4349   47.880   11.954   46.064   14.017 1.815662 18.42233     ? 
1 1 1   17    7   39 o   24.690   7.4960  -0.5831   4.6731  ?   -4.9396   6.8368   3.2370   6.4021   21.507   9.9661   27.874   11.200 -6.367865 14.99206     ? 
1 1 1   17    7   40 o   28.781   8.6096   1.2250   5.3411  ?    4.4653   9.6222  -0.2179   6.4211   33.191   13.585   24.371   10.581 8.819698 17.21916     ? 
1 1 1   17    7   41 o   56.800   8.7444   23.681   6.3571  ?    30.647   10.351   19.462   8.0550   63.214   12.650   50.387   12.076 12.82744 17.48880     ? 
1 1 1   17    7   42 o   45.721   9.6645   16.456   6.6489  ?    21.454   9.1636   10.899   9.6621   52.351   13.086   39.092   14.226 13.25927 19.32893     ? 
1 1 1   17    7   43 o   23.895   7.5438  -1.8727   4.9011  ?    0.8156   7.4957  -3.8804   6.4776   26.581   11.486   21.210   9.7834 5.371086 15.08758     ? 
1 1 1   17    7   44 f   70.789   7.3950   37.550   6.7787  ?    45.607   9.9920   30.680   9.2268   78.774   9.4568   62.805   11.372 15.96845 14.79003     ? 
1 1 1   17    7   45 o   46.180   8.8631   18.083   5.9928  ?    10.884   8.7502   24.442   8.2244   37.011   13.527   55.349   11.456 -18.33826 17.72610     ? 
1 1 1   17    7   46 o   43.497   9.0699   15.786   5.7341  ?    19.853   8.4258   12.277   7.8259   48.540   12.770   38.453   12.884 10.08721 18.13976     ? 
1 1 1   17    7   47 o   29.376   8.2606   5.4362   5.0872  ?    9.1880   7.1139   1.5097   7.2776   33.325   12.194   25.427   11.147 7.897882 16.52126     ? 
1 1 1   17    8    0 o   85.940   8.6667   53.048   8.9886   90.000   40.476   12.489   66.557   12.947   73.883   14.090   97.997   10.095 0.000000 0.000000  0.88 
1 1 1   17    8    1 o  162.020   5.0746  177.379   10.903  183.300  183.520   14.519  169.438   16.510  165.281   6.5491  158.758   7.7533 6.522446 10.14911  0.84 
1 1 1   17    8    2 o   84.203   5.4960   47.883   6.1749  299.800   44.942   9.0279   50.468   8.4646   81.750   8.2334   86.655   7.2826 -4.905373 10.99204  0.76 
1 1 1   17    8    3 o  323.932   4.9577  705.073   21.539  304.900  711.127   30.683  699.192   30.243  325.301   7.0322  322.563   6.9902 2.737366 9.915382  0.96 
1 1 1   17    8    4 o  161.937   5.0974  177.027   10.911  185.200  171.503   16.791  181.063   14.354  159.709   7.8383  164.165   6.5187 -4.455902 10.19472  0.87 
1 1 1   17    8    5 o  162.133   5.1036  176.979   11.033  319.800  179.511   14.878  173.885   16.446  163.445   6.7865  160.821   7.6243 2.623260 10.20718  0.62 
1 1 1   17    8    6 o  348.885   5.0527  818.469   23.631  129.000  787.311   33.435  849.567   33.404  342.233   7.2838  355.538   7.0047 -13.30450 10.10544  0.95 
1 1 1   17    8    7 o  358.154   5.4906  863.545   26.072  102.900  856.010   39.932  869.144   34.422  356.716   8.3458  359.591   7.1367 -2.874847 10.98115  0.92 
1 1 1   17    8    8 o  233.907   4.7501  367.529   14.900  100.900  374.552   21.338  360.847   20.815  236.085   6.7385  231.729   6.6967 4.356369 9.500164  0.93 
1 1 1   17    8    9 o   83.040   5.9716   46.707   6.6062  287.000   51.109   9.1474   41.909   9.5508   87.175   7.8231   78.904   9.0244 8.271317 11.94321  0.85 
1 1 1   17    8   10 o  366.702   5.5148  901.438   26.836  ?   924.839   41.297  884.332   35.308  370.736   8.3049  362.668   7.2583 8.067657 11.02968     ? 
1 1 1   17    8   11 o  331.961   5.4392  742.427   23.895  ?   734.341   36.826  748.307   31.402  330.312   8.3121  333.609   7.0178 -3.297211 10.87843     ? 
1 1 1   17    8   12 o  312.407   5.7257  656.734   23.986  ?   667.266   34.412  646.782   33.451  314.834   8.1489  309.979   8.0455 4.855316 11.45138     ? 
1 1 1   17    8   13 o   30.856   7.2309   1.0985   4.1504  ?    13.410   7.0560  -5.4144   5.1321   43.790   11.763   17.922   8.4128 25.86839 14.46189     ? 
1 1 1   17    8   14 o  101.709   6.5914   69.480   8.3598  ?    69.000   10.093   70.530   14.921  101.254   7.4313  102.165   10.889 -0.9107285 13.18288     ? 
1 1 1   17    8   15 o  363.603   6.6367  892.769   31.655  ?   896.194   40.771  887.569   50.228  364.707   8.3346  362.498   10.330 2.209595 13.27342     ? 
1 1 1   17    8   16 o  153.429   5.5035  158.693   11.302  ?   146.238   15.918  171.356   16.051  147.329   8.0553  159.529   7.5012 -12.20009 11.00703     ? 
1 1 1   17    8   17 o   70.056   7.5624   32.735   6.9729  ?    35.567   11.164   30.924   8.9288   72.459   11.487   67.654   9.8396 4.804947 15.12483     ? 
1 1 1   17    8   18 o  171.352   5.8288  197.404   12.731  ?   200.221   21.759  195.938   15.698  172.124   9.4248  170.579   6.8611 1.544006 11.65769     ? 
1 1 1   17    8   19 o  121.169   5.4263   97.817   8.7557  ?    89.388   11.566  109.133   13.401  115.144   7.4887  127.194   7.8549 -12.04989 10.85269     ? 
1 1 1   17    8   20 o   82.065   6.9288   44.648   7.5101  ?    50.984   11.952   40.515   9.6538   86.736   10.274   77.393   9.2998 9.343483 13.85755     ? 
1 1 1   17    8   21 o  100.035   6.6209   70.475   8.2978  ?    59.446   13.914   76.563   10.337   93.525   11.091  106.544   7.2336 -13.01891 13.24180     ? 
1 1 1   17    8   22 o  131.546   5.0588  116.759   8.9244  ?   119.716   12.675  113.852   12.567  133.204   7.0945  129.887   7.2136 3.316528 10.11769     ? 
1 1 1   17    8   23 o   61.773   8.4059   28.576   6.4391  ?    33.661   8.1242   19.985   10.560   70.519   8.5892   53.027   14.452 17.49227 16.81176     ? 
1 1 1   17    8   24 o  129.005   5.5625  112.731   9.5258  ?   113.741   12.632  111.401   14.504  129.757   7.2582  128.253   8.4312 1.504242 11.12505     ? 
1 1 1   17    8   25 o  235.307   5.2217  374.677   16.353  ?   376.222   21.839  372.706   24.673  235.985   6.8995  234.630   7.8399 1.354462 10.44348     ? 
1 1 1   17    8   26 o  127.994   5.0684  110.713   8.6965  ?   115.854   12.497  105.885   12.110  130.880   7.1188  125.108   7.2163 5.772293 10.13673     ? 
1 1 1   17    8   27 o   32.366   8.4062   5.8864   4.7833  ?    4.3316   7.5123   6.9466   6.2034   31.497   12.297   33.234   11.465 -1.737497 16.81241     ? 
1 1 1   17    8   28 o   84.126   6.6110   49.611   7.2224  ?    41.986   11.167   55.095   9.4697   78.195   10.647   90.057   7.8396 -11.86156 13.22205     ? 
1 1 1   17    8   29 o   24.501   7.4904  -0.6047   4.5068  ?   -1.2323   6.1660   0.1151   6.6035   23.449   10.271   25.552   10.906 -2.103146 14.98078     ? 
1 1 1   17    8   30 o   91.070   6.9933   57.909   8.0672  ?    59.940   10.007   54.139   13.633   93.780   7.9556   88.359   11.504 5.421272 13.98652     ? 
1 1 1   17    8   31 o  120.096   5.5585   98.910   8.8827  ?   104.102   12.040   92.709   13.159  123.720   7.2554  116.473   8.4229 7.247574 11.11692     ? 
1 1 1   17    8   32 o   38.581   8.8608   10.235   5.2327  ?    10.449   7.7820   10.059   7.0696   39.049   12.839   38.112   12.215 0.9369049 17.72154     ? 
1 1 1   17    8   33 o   75.212   6.1643   38.805   6.2114  ?    41.190   8.8334   36.472   8.7360   77.541   8.4932   72.884   8.9363 4.657654 12.32851     ? 
1 1 1   17    8   34 o   57.528   8.1492   24.461   6.0522  ?    28.581   7.9973   18.938   9.2589   64.353   9.2650   50.704   13.409 13.64931 16.29836     ? 
1 1 1   17    8   35 o   33.483   7.3596   5.8002   4.5086  ?    14.606   6.3895  -2.9321   6.3627   44.760   10.773   22.205   10.030 22.55531 14.71927     ? 
1 1 1   17    8   36 o   71.044   8.4519   33.728   7.6022  ?    49.846   12.883   25.115   9.4167   83.811   11.460   58.278   12.426 25.53233 16.90376     ? 
1 1 1   17    8   37 o   27.312   7.9901   1.8795   4.7941  ?    3.6411   7.0107   0.3322   6.5706   29.349   11.746   25.275   10.835 4.074499 15.98018     ? 
1 1 1   17    8   38 o   34.855   8.7517   8.0551   5.1765  ?    9.7471   7.3203   6.3627   7.3211   37.040   12.460   32.671   12.293 4.369549 17.50335     ? 
1 1 1   17    8   39 o   30.549   8.4413   3.5274   5.3469  ?   -1.6791   7.5400   8.7942   7.5835   25.140   11.169   35.959   12.660 -10.81948 16.88261     ? 
1 1 1   17    8   40 o   58.470   7.7280   24.968   5.9292  ?    27.880   8.6384   22.374   8.1528   62.338   10.331   54.602   11.496 7.735809 15.45590     ? 
1 1 1   17    8   41 f   32.427   8.7458   5.9660   5.0078  ?    8.1165   8.8208   4.9432   6.0833   35.569   13.468   29.284   11.161 6.284603 17.49160     ? 
1 1 1   17    8   42 o   43.089   7.8281   8.3261   6.8491  ?    31.589   9.7174 -14.6399   9.6551   64.645   11.635   21.533   10.476 43.11258 15.65627     ? 
1 1 1   17    8   43 o   58.445   8.9747   27.332   6.7918  ?    27.427   9.0527   27.210   10.273   59.192   11.816   57.699   13.512 1.493523 17.94944     ? 
1 1 1   17    8   44 o   74.330   7.4142   42.316   7.0420  ?    34.073   10.134   50.014   9.7930   65.744   11.931   82.917   8.8054 -17.17263 14.82846     ? 
1 1 1   17    8   45 o   32.286   7.7281   3.7104   5.2170  ?    16.779   7.5807  -8.0478   7.1906   44.922   12.246   19.650   9.4307 25.27172 15.45614     ? 
1 1 1   17    8   46 o   22.055   7.1369  -4.4413   5.0188  ?  -10.8567   7.1539   1.7762   7.0427   18.227   8.9006   25.883   11.159 -7.656513 14.27379     ? 
1 1 1   17    9    0 o  463.086   7.8239  1444.53   48.533   90.000  1444.77   68.455  1444.29   68.820  463.130   11.034  463.042   11.095 0.000000 0.000000  1.00 
1 1 1   17    9    1 o  237.139   4.8364  375.691   14.973  347.100  368.465   19.013  387.489   24.296  234.207   6.0524  240.070   7.5452 -5.862564 9.672716  0.94 
1 1 1   17    9    2 o  187.773   4.6934  237.276   11.803  278.200  225.019   16.831  249.133   16.555  182.983   6.8578  192.564   6.4094 -9.580444 9.386719  0.83 
1 1 1   17    9    3 o   42.338   7.6994   12.453   4.3766  335.100   13.446   6.5867   11.668   5.8565   43.821   11.172   40.854   10.597 2.967804 15.39884  0.76 
1 1 1   17    9    4 o  127.362   4.8735  109.499   8.2883  320.000  100.638   11.946  117.725   11.509  122.355   7.2789  132.368   6.4825 -10.01233 9.747057  0.83 
1 1 1   17    9    5 f  251.529   4.7647  425.281   16.070  231.400  418.757   22.899  431.611   22.557  249.620   6.8394  253.438   6.6357 -3.817886 9.529389  0.88 
1 1 1   17    9    6 f  207.832   4.7083  290.028   13.120  162.800  300.073   18.866  280.621   18.256  211.314   6.6563  204.350   6.6606 6.964218 9.416514  0.89 
1 1 1   17    9    7 o  422.045   5.7574  1194.47   32.240  ?   1223.62   49.630  1173.19   42.405  426.396   8.6777  417.693   7.5689 8.703094 11.51485     ? 
1 1 1   17    9    8 o  398.529   5.7008  1073.43   30.185  ?   1107.84   40.397  1029.94   45.418  405.889   7.4203  391.168   8.6564 14.72131 11.40151     ? 
1 1 1   17    9    9 o  395.201   5.2484  1050.63   27.815  ?   1029.64   39.416  1071.46   39.258  391.255   7.5108  399.147   7.3329 -7.892517 10.49679     ? 
1 1 1   17    9   10 o  160.674   5.4098  173.630   11.654  ?   176.431   16.754  171.004   16.223  161.925   7.7139  159.424   7.5866 2.501053 10.81952     ? 
1 1 1   17    9   11 o   88.822   5.7408   53.542   6.7826  ?    59.689   9.4213   46.928   9.7724   94.184   7.4578   83.460   8.7296 10.72361 11.48151     ? 
1 1 1   17    9   12 o  178.915   6.2026  217.001   14.358  ?   210.732   23.474  220.749   18.149  176.720   9.9031  181.110   7.4713 -4.389984 12.40529     ? 
1 1 1   17    9   13 o  139.474   6.0182  130.211   10.394  ?   133.348   18.831  128.836   12.465  140.550   9.9891  138.398   6.7151 2.151398 12.03640     ? 
1 1 1   17    9   14 o   76.881   6.0146   39.881   6.1642  ?    40.261   8.2935   39.413   9.2139   77.312   7.9978   76.450   8.9855 0.8615189 12.02926     ? 
1 1 1   17    9   15 o  121.992   6.3116   97.943   10.172  ?    86.993   13.075  114.730   16.190  113.591   8.5820  130.392   9.2571 -16.80106 12.62317     ? 
1 1 1   17    9   16 o  155.350   5.6478  162.694   11.758  ?   153.970   16.550  171.585   16.707  151.127   8.1646  159.573   7.8059 -8.446426 11.29569     ? 
1 1 1   17    9   17 o  229.743   5.2439  356.586   15.939  ?   350.174   24.540  361.263   20.961  227.857   8.0296  231.629   6.7469 -3.772491 10.48783     ? 
1 1 1   17    9   18 o   89.359   6.2565   53.903   7.4949  ?    52.524   10.395   55.395   10.816   88.174   8.7895   90.544   8.9061 -2.369530 12.51298     ? 
1 1 1   17    9   19 o   26.287   7.5824   1.7059   4.2489  ?   -0.2647   6.5543   3.1342   5.5802   25.298   10.833   27.275   10.612 -1.976974 15.16489     ? 
1 1 1   17    9   20 o  195.822   5.1272  257.850   13.367  ?   264.917   20.292  252.433   17.766  198.124   7.6360  193.519   6.8444 4.604599 10.25442     ? 
1 1 1   17    9   21 o   89.111   5.5593   53.684   6.6403  ?    51.888   9.4441   55.441   9.3383   87.621   8.0357   90.602   7.6844 -2.980278 11.11856     ? 
1 1 1   17    9   22 o  272.269   5.9136  497.716   20.477  ?   513.470   35.296  489.723   25.140  275.127   9.5646  269.410   6.9571 5.716888 11.82724     ? 
1 1 1   17    9   23 o  191.169   5.1987  247.547   13.178  ?   242.441   20.105  251.392   17.449  189.324   7.9171  193.013   6.7399 -3.688553 10.39744     ? 
1 1 1   17    9   24 o  103.530   6.1110   72.686   8.4841  ?    70.606   11.920   74.822   12.079  102.020   8.7108  105.040   8.5731 -3.020546 12.22193     ? 
1 1 1   17    9   25 o  256.168   5.6364  444.689   19.366  ?   439.362   27.364  450.033   27.410  254.617   8.0125  257.718   7.9294 -3.101212 11.27275     ? 
1 1 1   17    9   26 o  195.591   4.8647  258.821   12.759  ?   258.003   18.230  259.606   17.864  195.268   6.9605  195.914   6.7981 -0.6459503 9.729499     ? 
1 1 1   17    9   27 o   36.165   6.9496   7.8051   4.5032  ?   -3.8194   6.6659   17.564   6.1077   22.400   10.177   49.931   9.4662 -27.53134 13.89920     ? 
1 1 1   17    9   28 o   36.690   8.6557   9.0461   5.1074  ?    4.6409   8.6296   11.421   6.3364   33.249   13.119   40.132   11.294 -6.882374 17.31145     ? 
1 1 1   17    9   29 o  164.553   4.9609  184.041   10.936  ?   174.993   15.548  192.901   15.385  160.485   7.2229  168.620   6.8023 -8.135239 9.921801     ? 
1 1 1   17    9   30 o  142.417   5.4782  138.191   10.350  ?   138.381   13.677  137.937   15.834  142.695   7.1458  142.138   8.3054 0.5576630 10.95642     ? 
1 1 1   17    9   31 o  133.806   5.8443  122.240   10.473  ?   131.994   15.171  113.360   14.476  138.934   8.1409  128.678   8.3873 10.25598 11.68851     ? 
1 1 1   17    9   32 o   46.131   8.1434   15.308   5.0984  ?    19.516   7.3725   11.450   7.0581   52.107   10.899   40.155   12.103 11.95154 16.28690     ? 
1 1 1   17    9   33 o   81.922   6.4735   46.172   7.0533  ?    46.099   9.3889   46.266   10.686   81.983   8.5381   81.860   9.7327 0.1237869 12.94702     ? 
1 1 1   17    9   34 o   51.758   7.9000   19.500   5.3387  ?    23.075   7.6258   16.065   7.4765   56.701   10.411   46.816   11.885 9.885681 15.80004     ? 
1 1 1   17    9   35 o   66.060   7.9007   31.666   6.7350  ?    28.115   10.008   34.605   9.1052   61.713   12.519   70.408   9.6415 -8.694927 15.80135     ? 
1 1 1   17    9   36 o   36.872   9.1056   8.9656   5.4794  ?    10.316   8.5147   8.0113   7.1586   38.816   13.430   34.928   12.300 3.887943 18.21120     ? 
1 1 1   17    9   37 o   59.899   8.3588   26.325   6.5818  ?    30.613   9.4960   22.361   9.1309   65.444   10.818   54.353   12.746 11.09121 16.71757     ? 
1 1 1   17    9   38 o   49.641   9.1260   18.855   6.1278  ?    18.083   9.0335   19.513   8.3401   48.534   13.425   50.748   12.366 -2.214050 18.25210     ? 
1 1 1   17    9   39 o   46.298   9.1154   16.523   6.0084  ?    20.076   8.1205   12.224   8.9317   51.664   11.955   40.932   13.764 10.73278 18.23090     ? 
1 1 1   17    9   40 o   24.233   7.4406  -0.8085   4.6967  ?   -5.5491   7.1762   2.7437   6.2119   21.628   10.086   26.837   10.942 -5.208706 14.88110     ? 
1 1 1   17    9   41 o   51.609   16.635   12.508   24.346  ?    14.477   42.572   11.551   29.678   53.957   24.956   49.261   22.003 4.696613 33.27088     ? 
1 1 1   17    9   42 o   20.263   6.6046  -5.7877   4.5207  ?  -14.2127   7.0414   0.1198   5.8963   17.121   8.4531   23.406   10.150 -6.284678 13.20912     ? 
1 1 1   17    9   43 o   37.473   8.8884   10.235   6.0959  ?    17.697   8.1192   0.5938   9.2287   46.619   12.658   28.327   12.481 18.29249 17.77684     ? 
1 1 1   17    9   44 o   63.631   7.7214   31.305   6.4477  ?    32.538   9.1031   30.064   9.1340   65.578   10.349   61.684   11.462 3.893684 15.44276     ? 
1 1 1   17    9   45 o   33.831   9.0509   8.4967   5.6504  ?    7.4423   8.1768   9.4603   7.8172   32.765   12.819   34.897   12.781 -2.131889 18.10173     ? 
1 1 1   17    9   46 o   38.212   8.9206   12.462   5.7736  ?    18.469   8.0330   6.0431   8.3039   45.842   12.651   30.581   12.580 15.26038 17.84127     ? 
1 1 1   17   10    0 o   81.531   8.3577   47.652   8.4799   90.000   42.758   12.090   52.391   11.897   76.715   12.828   86.347   10.717 -0.000000 0.000000  0.96 
1 1 1   17   10    1 o  292.269   4.9894  573.686   18.994  312.300  572.062   24.122  576.337   30.815  291.804   6.1631  292.733   7.8481 -0.9284668 9.978788  0.86 
1 1 1   17   10    2 o  196.938   4.6816  260.662   12.362  ?   259.789   17.696  261.495   17.277  196.610   6.7105  197.266   6.5298 -0.6555786 9.363162     ? 
1 1 1   17   10    3 f  206.373   5.0335  285.226   13.855  ?   276.576   18.518  296.226   20.883  202.854   6.8060  209.893   7.4179 -7.038971 10.06710     ? 
1 1 1   17   10    4 o  177.480   4.7020  211.422   11.182  ?   225.224   16.112  198.597   15.531  183.066   6.5618  171.895   6.7363 11.17116 9.404019     ? 
1 1 1   17   10    5 o  327.323   4.9771  720.232   21.849  ?   726.294   31.152  714.363   30.654  328.675   7.0663  325.970   7.0110 2.704468 9.954222     ? 
1 1 1   17   10    6 o  323.464   6.0072  701.251   24.799  ?   694.410   30.602  714.336   42.325  321.359   7.0995  325.569   9.6923 -4.209747 12.01432     ? 
1 1 1   17   10    7 o  329.849   5.7371  732.233   25.380  ?   737.736   36.189  726.906   35.603  331.063   8.1497  328.634   8.0771 2.428375 11.47415     ? 
1 1 1   17   10    8 o   56.972   8.3072   22.732   6.1360  ?    22.408   8.5730   23.073   8.7862   56.555   11.688   57.389   11.808 -0.8338470 16.61441     ? 
1 1 1   17   10    9 f  264.869   6.1373  472.118   21.493  ?   469.508   28.090  475.804   33.384  264.087   7.9300  265.652   9.3691 -1.564789 12.27457     ? 
1 1 1   17   10   10 o   80.446   7.6914   48.048   7.3492  ?    32.865   11.868   57.493   9.3600   68.468   13.402   92.424   7.5503 -23.95593 15.38278     ? 
1 1 1   17   10   11 o  270.206   5.2002  491.092   18.604  ?   493.160   28.734  489.599   24.411  270.620   7.9160  269.792   6.7459 0.8280945 10.40044     ? 
1 1 1   17   10   12 f   91.153   5.8683   57.444   6.9125  ?    49.795   10.943   62.523   8.9169   85.906   9.4967   96.399   6.8963 -10.49337 11.73657     ? 
1 1 1   17   10   13 o   40.117   9.5215   10.975   4.8204  ?   -2.1507   15.897   12.304   5.0586   38.337   16.646   41.896   9.2492 -3.558743 19.04292     ? 
1 1 1   17   10   14 o  164.327   5.7873  177.338   12.068  ?   196.293   21.227  168.285   14.670  170.530   9.2805  158.123   6.9169 12.40742 11.57457     ? 
1 1 1   17   10   15 o  129.029   5.8921  111.573   9.7230  ?   114.668   16.552  109.942   12.014  130.279   9.4724  127.778   7.0099 2.500809 11.78412     ? 
1 1 1   17   10   16 o  133.104   5.6671  120.063   10.069  ?   130.133   14.022  109.339   14.470  138.939   7.5239  127.268   8.4766 11.67194 11.33412     ? 
1 1 1   17   10   17 f   88.381   6.2465   53.006   7.3720  ?    57.163   10.257   48.564   10.602   92.018   8.3107   84.743   9.3278 7.274971 12.49302     ? 
1 1 1   17   10   18 o  115.459   5.4968   90.039   8.4145  ?    89.336   12.888   90.562   11.109  115.012   8.3546  115.907   7.1456 -0.8950958 10.99361     ? 
1 1 1   17   10   19 o   39.928   8.0539   11.086   4.5848  ?    8.7332   6.5343   13.368   6.4347   36.333   11.754   43.522   11.014 -7.189545 16.10779     ? 
1 1 1   17   10   20 o  155.213   4.8418  162.481   10.080  ?   162.255   14.271  162.706   14.239  155.103   6.8599  155.322   6.8347 -0.2186890 9.683547     ? 
1 1 1   17   10   21 f  177.322   5.1696  213.248   12.184  ?   220.263   16.337  204.453   18.291  180.712   6.7400  173.931   7.8403 6.780685 10.33916     ? 
1 1 1   17   10   22 o  102.643   5.2161   71.108   7.1755  ?    75.227   10.317   67.248   9.9864  105.528   7.2888   99.758   7.4635 5.770691 10.43215     ? 
1 1 1   17   10   23 f  116.602   5.4740   90.687   8.4833  ?   101.851   13.123   82.672   11.119  122.646   7.9772  110.559   7.4981 12.08788 10.94793     ? 
1 1 1   17   10   24 o   59.186   7.6506   24.796   5.8542  ?    20.488   8.5912   28.530   7.9988   53.595   12.222   64.777   9.2062 -11.18167 15.30129     ? 
1 1 1   17   10   25 o  101.536   5.3811   69.899   7.3186  ?    74.455   10.396   65.423   10.304  104.847   7.3926   98.225   7.8213 6.622215 10.76211     ? 
1 1 1   17   10   26 o   56.378   8.4011   24.053   6.0617  ?    28.799   7.6693   16.152   9.8950   65.019   8.7941   47.736   14.317 17.28365 16.80221     ? 
1 1 1   17   10   27 o  117.296   5.1665   93.447   8.1195  ?    90.479   11.631   96.269   11.340  115.438   7.5119  119.154   7.0953 -3.715103 10.33302     ? 
1 1 1   17   10   28 o   63.368   7.8716   30.519   6.1182  ?    19.886   9.6263   37.726   7.9248   52.310   13.595   74.425   7.9385 -22.11564 15.74322     ? 
1 1 1   17   10   29 o   98.480   5.6433   66.911   7.3544  ?    56.115   10.608   76.902   10.205   90.580   8.7315  106.379   7.1519 -15.79886 11.28665     ? 
1 1 1   17   10   30 o  105.934   6.8825   78.388   9.5084  ?    82.812   12.324   71.882   14.946  110.045   8.3493  101.823   10.944 8.221764 13.76499     ? 
1 1 1   17   10   31 o   25.419   7.7214  -0.1111   4.7350  ?   -0.6924   6.5542   0.5234   6.8479   24.587   10.682   26.250   11.152 -1.663662 15.44283     ? 
1 1 1   17   10   32 o   38.948   9.2592   10.229   5.7686  ?    11.954   7.7089   8.0343   8.6962   41.123   12.699   36.772   13.478 4.350521 18.51846     ? 
1 1 1   17   10   33 o   84.627   6.7024   49.484   7.5901  ?    44.989   10.504   54.395   10.980   80.545   9.7231   88.710   9.2276 -8.165451 13.40473     ? 
1 1 1   17   10   34 o   59.832   8.3948   26.050   6.4817  ?    28.405   9.6298   24.101   8.7641   62.314   11.956   57.350   11.787 4.963856 16.78967     ? 
1 1 1   17   10   35 f   75.458   7.5680   41.694   7.2091  ?    32.178   10.626   49.811   9.8132   66.134   12.435   84.783   8.6293 -18.64948 15.13596     ? 
1 1 1   17   10   36 o   72.827   6.9290   37.079   6.7418  ?    40.993   10.080   33.911   9.0685   76.258   9.8551   69.396   9.7426 6.861328 13.85790     ? 
1 1 1   17   10   37 o   84.551   6.5191   50.427   7.3239  ?    49.925   11.095   50.815   9.7501   83.884   9.8607   85.218   8.5301 -1.333878 13.03823     ? 
1 1 1   17   10   38 o   39.768   8.2466   11.290   5.5152  ?    0.9820   8.3557   19.248   7.3416   28.584   12.236   50.952   11.060 -22.36803 16.49327     ? 
1 1 1   17   10   39 o  121.607   5.8445  103.612   9.5291  ?   100.296   13.253  107.162   13.711  119.597   8.2615  123.618   8.2694 -4.021118 11.68908     ? 
1 1 1   17   10   40 o   22.853   7.3709  -4.1635   4.8571  ?   -0.0311   7.9314  -6.6431   6.1439   26.785   11.692   18.921   8.9788 7.864439 14.74189     ? 
1 1 1   17   10   41 o   39.989   6.9418   11.507   5.6245  ?  -13.9023   9.8479   23.807   6.8519   22.110   10.716   57.869   8.8277 -35.75910 13.88361     ? 
1 1 1   17   10   42 o   33.144   8.9120   7.2914   5.4770  ?    8.3960   7.9786   6.3070   7.5319   34.504   12.862   31.785   12.340 2.718842 17.82402     ? 
1 1 1   17   10   43 o   24.156   7.7676  -3.1015   5.4101  ?   -5.6189   6.9911   0.6565   8.5419   20.828   9.7905   27.484   12.062 -6.656435 15.53515     ? 
1 1 1   17   10   44 o   27.784   8.3365   2.8118   5.4120  ?    1.6975   7.5579   3.9845   7.7532   26.644   11.523   28.924   12.050 -2.279791 16.67291     ? 
1 1 1   17   10   45 o   42.664   9.0803   15.393   5.8585  ?    20.809   8.4106   10.289   8.1652   49.601   12.613   35.728   13.066 13.87338 18.16055     ? 
1 1 1   17   10   46 o   29.471   8.2733   5.3645   5.0767  ?    9.9994   7.4376   1.3214   6.9465   34.186   12.475   24.755   10.870 9.430689 16.54653     ? 
1 1 1   17   11    0 o  413.350   9.1033  1144.97   47.685  ?   1125.49   58.452  1183.73   82.449  408.600   10.682  418.101   14.744 -0.000000 0.000000     ? 
1 1 1   17   11    1 o   80.019   6.1562   42.294   6.4449  ?    39.612   8.1452   46.785   10.539   76.720   7.9153   83.317   9.4310 -6.596748 12.31247     ? 
1 1 1   17   11    2 o  207.663   5.3988  290.646   15.012  ?   278.012   21.547  302.563   20.927  203.246   7.9037  212.080   7.3566 -8.834137 10.79763     ? 
1 1 1   17   11    3 o   45.832   7.9614   13.776   5.0820  ?    22.856   7.8402   7.1969   6.6740   57.300   10.591   34.364   11.890 22.93591 15.92289     ? 
1 1 1   17   11    4 o  256.510   5.5034  442.633   18.929  ?   450.250   27.195  435.475   26.363  258.643   7.8389  254.377   7.7266 4.266205 11.00676     ? 
1 1 1   17   11    5 o  152.639   5.9971  156.936   12.171  ?   157.013   16.181  156.835   18.468  152.725   7.8989  152.552   9.0258 0.1728821 11.99411     ? 
1 1 1   17   11    6 o  226.804   5.4444  346.363   16.549  ?   342.721   23.818  349.762   23.010  225.632   7.8701  227.975   7.5251 -2.342743 10.88879     ? 
1 1 1   17   11    7 o  230.913   5.4663  358.651   16.923  ?   368.932   24.372  349.080   23.517  234.103   7.7619  227.724   7.6991 6.378876 10.93267     ? 
1 1 1   17   11    8 o  351.560   5.4908  834.195   25.549  ?   818.860   39.273  845.446   33.641  348.636   8.3985  354.484   7.0754 -5.847260 10.98161     ? 
1 1 1   17   11    9 o  178.797   4.7301  214.762   11.334  ?   221.237   16.451  208.911   15.637  181.353   6.7629  176.240   6.6151 5.112930 9.460290     ? 
1 1 1   17   11   10 o  107.589   6.6590   81.576   9.0890  ?    65.601   14.614   91.654   11.607   98.492   11.062  116.685   7.4163 -18.19333 13.31804     ? 
1 1 1   17   11   11 o  169.685   5.0970  191.718   11.417  ?   205.243   18.057  182.711   14.736  174.572   7.7117  164.798   6.6668 9.773682 10.19393     ? 
1 1 1   17   11   12 o  198.594   5.7070  264.113   14.273  ?   270.659   25.063  260.971   17.363  200.241   9.3314  196.946   6.5730 3.294846 11.41401     ? 
1 1 1   17   11   13 o  167.925   7.5551  196.462   13.462  ?   181.625   29.868  200.245   15.081  163.348   13.632  172.501   6.5178 -9.152863 15.11022     ? 
1 1 1   17   11   14 o   94.572   7.9763   57.576   7.4367  ?    65.346   19.055   56.180   8.0772   97.795   14.527   91.349   6.5922 6.446121 15.95265     ? 
1 1 1   17   11   15 f  146.974   4.8522  145.710   9.5469  ?   135.447   13.512  155.940   13.491  141.776   7.1056  152.172   6.6095 -10.39661 9.704389     ? 
1 1 1   17   11   16 o   80.263   6.7227   43.741   7.2093  ?    47.363   10.090   39.964   10.304   83.706   8.9868   76.819   10.001 6.887436 13.44539     ? 
1 1 1   17   11   17 o   95.770   6.7885   62.399   8.4870  ?    63.447   10.876   60.766   13.571   96.913   8.3671   94.627   10.692 2.286064 13.57703     ? 
1 1 1   17   11   18 o  200.942   5.1791  272.086   13.809  ?   274.993   21.186  269.939   18.208  201.787   7.8276  200.098   6.7840 1.688995 10.35825     ? 
1 1 1   17   11   19 o   75.901   5.8947   39.113   5.9624  ?    44.304   8.4482   33.962   8.4161   80.979   7.7780   70.823   8.8595 10.15644 11.78932     ? 
1 1 1   17   11   20 f   51.391   7.3116   18.587   4.8645  ?    20.684   6.9318   16.552   6.8283   54.387   9.8655   48.395   10.794 5.992821 14.62329     ? 
1 1 1   17   11   21 f   38.490   8.0240   10.257   4.4247  ?    10.928   6.3967   9.6404   6.1269   39.568   11.419   37.412   11.276 2.156006 16.04810     ? 
1 1 1   17   11   22 o   94.103   5.4269   59.890   6.8398  ?    64.446   9.8001   55.563   9.5507   97.611   7.4853   90.595   7.8598 7.016022 10.85380     ? 
1 1 1   17   11   23 o   86.310   6.1638   52.115   6.8945  ?    42.973   10.618   58.778   9.0652   79.403   9.9701   93.217   7.2503 -13.81445 12.32760     ? 
1 1 1   17   11   24 o  107.410   5.6250   78.697   7.9900  ?    75.477   12.230   81.094   10.554  105.370   8.6535  109.449   7.1889 -4.079193 11.24998     ? 
1 1 1   17   11   25 o   57.333   7.6404   22.812   5.6060  ?    26.599   8.7168   20.141   7.3208   61.361   10.995   53.305   10.612 8.055367 15.28086     ? 
1 1 1   17   11   26 o  190.209   4.8617  245.116   12.403  ?   247.510   17.675  242.794   17.408  191.118   6.8948  189.300   6.8562 1.818649 9.723488     ? 
1 1 1   17   11   27 o  203.229   5.2455  279.068   14.182  ?   268.514   18.744  293.199   21.690  198.900   7.0259  207.558   7.7909 -8.657883 10.49107     ? 
1 1 1   17   11   28 o  102.029   5.4252   70.865   7.4220  ?    71.421   10.651   70.340   10.349  102.401   7.7543  101.656   7.5896 0.7453384 10.85041     ? 
1 1 1   17   11   29 o  103.379   6.7953   75.213   8.7228  ?    68.698   15.206   78.409   10.649   99.440   11.401  107.319   7.3981 -7.878525 13.59060     ? 
1 1 1   17   11   30 o   71.054   6.2057   34.634   5.9094  ?    35.667   8.5727   33.700   8.1570   72.043   8.8716   70.064   8.6798 1.978920 12.41149     ? 
1 1 1   17   11   31 o  121.227   6.6529  102.168   10.057  ?   104.048   12.238   98.258   17.651  123.559   7.3845  118.895   11.069 4.664490 13.30575     ? 
1 1 1   17   11   32 o  120.851   5.8150  101.742   9.2469  ?   110.538   12.313   90.363   14.004  127.250   7.2139  114.452   9.1223 12.79792 11.63000     ? 
1 1 1   17   11   33 o   40.081   8.3908   11.144   5.1475  ?    5.6126   7.1790   16.997   7.3847   32.039   12.145   48.124   11.581 -16.08547 16.78168     ? 
1 1 1   17   11   34 o   27.674   7.9173   1.1474   4.7221  ?    6.6622   7.3481  -2.7322   6.1633   33.428   12.367   21.921   9.8896 11.50666 15.83467     ? 
1 1 1   17   11   35 o   33.051   8.6156   6.0357   5.1116  ?    9.7536   7.7403   3.1602   6.8072   37.544   12.812   28.558   11.523 8.985828 17.23122     ? 
1 1 1   17   11   36 o  102.164   5.9541   73.069   8.0663  ?    71.658   12.286   74.138   10.694  100.969   9.0723  103.360   7.7135 -2.391121 11.90815     ? 
1 1 1   17   11   37 o   34.885   8.2046   6.7998   5.0364  ?    14.822   7.4930   0.1886   6.8022   44.350   12.210   25.420   10.963 18.93052 16.40915     ? 
1 1 1   17   11   38 o   23.906   7.4625  -2.4552   4.6107  ?    2.4321   7.5778  -5.3282   5.8100   28.681   11.928   19.131   8.9711 9.550644 14.92492     ? 
1 1 1   17   11   39 o   40.857   9.7742   10.218   5.8966  ?    19.591   11.351   6.7542   6.9008   49.275   15.441   32.440   11.988 16.83518 19.54845     ? 
1 1 1   17   11   40 o   55.544   8.9531   21.519   7.0064  ?    39.299   11.276   10.336   8.9423   72.995   11.517   38.093   13.711 34.90253 17.90628     ? 
1 1 1   17   11   41 o   35.131   9.7432   7.7032   6.7577  ?    4.6707   10.650   9.7469   8.7431   33.440   14.041   36.822   13.512 -3.382359 19.48642     ? 
1 1 1   17   11   42 o   35.896   9.1681   9.4108   5.6551  ?    12.036   8.5577   7.3755   7.5347   38.915   13.464   32.877   12.448 6.038353 18.33610     ? 
1 1 1   17   11   43 o   40.284   10.345   13.655   7.1014  ?    14.559   8.6098   11.729   12.560   41.566   13.497   39.002   15.681 2.563885 20.68980     ? 
1 1 1   17   11   44 o   42.098   9.8141   14.988   6.9259  ?    21.888   9.6725   7.7290   9.9216   50.106   13.903   34.090   13.856 16.01584 19.62818     ? 
1 1 1   17   11   45 o   29.920   8.4680   2.7885   5.5992  ?    13.362   8.8380  -4.3005   7.2368   38.463   13.654   21.376   10.020 17.08720 16.93604     ? 
1 1 1   17   12    0 o  312.549   8.4814  659.496   33.486  ?   656.422   41.092  665.573   57.773  311.915   9.8441  313.183   13.814 0.000000 0.000000     ? 
1 1 1   17   12    1 f   92.770   5.2525   58.269   6.3777  ?    59.591   8.2211   56.272   10.107   94.137   6.5110   91.404   8.2439 2.732834 10.50501     ? 
1 1 1   17   12    2 o  281.855   4.8291  534.329   18.253  ?   536.163   26.074  532.566   25.562  282.322   6.8855  281.387   6.7729 0.9349060 9.658244     ? 
1 1 1   17   12    3 o  300.569   4.8878  608.107   19.692  ?   587.568   27.988  628.246   27.713  295.519   7.0608  305.618   6.7606 -10.09900 9.775514     ? 
1 1 1   17   12    4 o  247.684   4.7772  412.052   15.853  ?   440.094   22.865  386.092   22.000  255.798   6.6642  239.571   6.8464 16.22659 9.554341     ? 
1 1 1   17   12    5 o  210.010   5.0415  294.788   14.143  ?   275.641   18.979  318.698   21.208  202.406   6.9908  217.614   7.2660 -15.20741 10.08298     ? 
1 1 1   17   12    6 o  128.060   5.5818  110.900   9.5340  ?   105.337   14.033  115.669   12.993  125.032   8.3675  131.089   7.3899 -6.056206 11.16352     ? 
1 1 1   17   12    7 o  110.797   5.8618   79.530   8.2361  ?    92.419   14.641   73.564   9.9617  117.041   9.3264  104.552   7.1035 12.48875 11.72359     ? 
1 1 1   17   12    8 o  182.924   5.8252  230.362   13.256  ?   212.061   23.156  239.284   16.168  177.229   9.7412  188.619   6.3906 -11.38998 11.65031     ? 
1 1 1   17   12    9 o  213.650   5.7649  309.418   15.436  ?   302.505   27.037  312.761   18.801  211.681   9.5224  215.620   6.5007 -3.938278 11.52971     ? 
1 1 1   17   12   10 o  201.172   5.7937  275.594   14.557  ?   265.088   25.550  280.644   17.714  198.108   9.6153  204.235   6.4663 -6.126740 11.58738     ? 
1 1 1   17   12   11 o  100.092   5.5200   68.595   7.2024  ?    62.564   11.341   72.671   9.3242   96.280   8.7818  103.904   6.6905 -7.623978 11.04004     ? 
1 1 1   17   12   12 o  197.129   4.7241  261.437   12.482  ?   267.193   18.072  256.187   17.260  199.192   6.7641  195.066   6.5967 4.125854 9.448296     ? 
1 1 1   17   12   13 o  194.022   4.7234  253.723   12.278  ?   248.758   17.687  258.340   17.058  192.166   6.8622  195.878   6.4926 -3.711578 9.446865     ? 
1 1 1   17   12   14 o   59.027   8.2448   25.314   5.4002  ?    21.850   11.180   26.368   6.1674   55.516   14.760   62.539   7.3524 -7.023216 16.48955     ? 
1 1 1   17   12   15 o   84.644   5.9844   48.891   6.6573  ?    45.729   10.321   51.143   8.7117   82.208   9.3605   87.080   7.4586 -4.871788 11.96871     ? 
1 1 1   17   12   16 o   94.624   5.4171   60.441   6.8741  ?    61.796   9.7359   59.093   9.7072   95.687   7.5857   93.560   7.7353 2.127373 10.83411     ? 
1 1 1   17   12   17 o  383.507   6.7464  997.088   33.990  ?   997.022   43.866  997.187   53.768  383.910   8.5188  383.104   10.464 0.8057251 13.49287     ? 
1 1 1   17   12   18 o  137.282   4.9226  127.245   9.0573  ?   122.486   12.876  131.907   12.743  134.720   7.1256  139.844   6.7937 -5.124725 9.845208     ? 
1 1 1   17   12   19 o   48.376   7.2984   16.536   4.5902  ?    15.576   6.5915   17.439   6.3959   46.929   10.708   49.822   9.9197 -2.892612 14.59675     ? 
1 1 1   17   12   20 o  109.704   5.1330   81.304   7.5493  ?    84.952   10.771   77.781   10.584  112.134   7.1612  107.275   7.3559 4.858932 10.26606     ? 
1 1 1   17   12   21 o  162.336   4.8740  177.994   10.611  ?   181.458   15.162  174.669   14.855  163.882   6.8978  160.789   6.8879 3.093246 9.747988     ? 
1 1 1   17   12   22 o  148.933   5.1805  149.292   10.306  ?   141.863   13.834  158.557   15.448  144.828   7.1214  153.038   7.5258 -8.209427 10.36103     ? 
1 1 1   17   12   23 o   49.929   8.2620   17.100   5.3991  ?    22.688   8.5441   13.386   6.9663   56.469   11.667   43.389   11.702 13.07965 16.52406     ? 
1 1 1   17   12   24 o   31.510   7.8151   5.8925   4.1610  ?    8.0546   5.9256   3.7894   5.8443   34.639   11.192   28.382   10.910 6.256565 15.63015     ? 
1 1 1   17   12   25 o  128.478   5.8525  111.774   10.058  ?   122.948   14.836  102.270   13.682  134.400   8.2298  122.557   8.3234 11.84265 11.70505     ? 
1 1 1   17   12   26 o  204.075   5.2899  284.678   14.271  ?   273.327   21.877  293.088   18.830  200.258   8.1445  207.892   6.7528 -7.633194 10.57979     ? 
1 1 1   17   12   27 o   65.601   7.0393   30.302   5.9730  ?    33.921   8.2296   26.274   8.6828   70.429   8.7117   60.772   11.060 9.657207 14.07860     ? 
1 1 1   17   12   28 o   80.904   6.2180   44.600   6.6984  ?    43.013   8.8860   46.690   10.194   79.328   8.3514   82.480   9.2145 -3.152313 12.43595     ? 
1 1 1   17   12   29 o   52.607   8.4009   19.301   5.6461  ?    23.764   9.3292   16.721   7.0924   57.129   12.521   48.086   11.204 9.042355 16.80172     ? 
1 1 1   17   12   30 o  115.265   5.7182   91.420   8.7250  ?    94.950   11.587   86.798   13.260  118.050   7.3176  112.480   8.7890 5.570526 11.43648     ? 
1 1 1   17   12   31 o  114.860   8.5193   93.847   10.562  ?    94.691   11.895   90.706   22.960  117.713   7.5340  112.008   15.282 5.705444 17.03857     ? 
1 1 1   17   12   32 o   55.639   7.9378   22.528   5.7176  ?    23.853   8.0253   21.161   8.1478   57.479   10.806   53.799   11.630 3.680706 15.87560     ? 
1 1 1   17   12   33 o  169.313   5.5776  200.602   12.372  ?   180.606   19.079  215.113   16.253  161.353   8.8155  177.273   6.8355 -15.91997 11.15517     ? 
1 1 1   17   12   34 o   44.193   8.6850   14.378   5.2813  ?    15.185   8.1767   13.799   6.9179   45.158   12.873   43.228   11.662 1.930298 17.37000     ? 
1 1 1   17   12   35 o   34.660   8.5246   7.1067   5.1125  ?    12.808   7.6682   2.5449   6.8595   41.482   12.640   27.839   11.441 13.64232 17.04912     ? 
1 1 1   17   12   36 o   37.710   8.7897   10.270   5.1847  ?    11.471   7.0444   8.8499   7.6586   39.388   12.135   36.032   12.719 3.356915 17.57937     ? 
1 1 1   17   12   37 o   26.117   7.8922   0.7391   4.8849  ?    0.5030   7.2607   0.9344   6.6027   26.459   11.368   25.775   10.951 0.6839638 15.78444     ? 
1 1 1   17   12   38 o   91.345   6.8205   59.538   8.3415  ?    57.639   11.398   61.729   12.241   89.891   9.4529   92.798   9.8345 -2.906349 13.64097     ? 
1 1 1   17   12   39 f   28.116   8.5903   0.1253   6.1177  ?   -4.5338   9.0772   4.0029   8.2809   25.427   11.675   30.805   12.605 -5.377893 17.18063     ? 
1 1 1   17   12   40 o  111.882   6.1592   90.357   8.9802  ?    83.047   14.103   95.343   11.647  107.143   9.8136  116.620   7.4456 -9.477913 12.31840     ? 
1 1 1   17   12   41 o   80.623   8.9817   51.607   9.1936  ?    49.935   14.541   52.720   11.866   77.425   14.536   83.821   10.555 -6.395470 17.96340     ? 
1 1 1   17   12   42 o   52.477   9.0467   22.794   6.4662  ?    16.364   9.1588   29.185   9.1304   44.086   13.880   60.868   11.607 -16.78235 18.09332     ? 
1 1 1   17   12   43 o   67.489   9.7362   38.087   8.4516  ?    45.047   13.034   33.038   11.102   72.764   13.861   62.214   13.677 10.54999 19.47239     ? 
1 1 1   17   12   44 o   29.251   7.5236  -0.2061   5.1661  ?    14.670   7.4875 -13.7225   7.1371   41.448   12.459   17.055   8.4370 24.39337 15.04728     ? 
1 1 1   17   13    0 o  225.817   9.3887  344.804   28.326  ?    0.0000   0.0000  344.804   28.326  225.817   9.3887  225.817   9.3887 -0.000000 0.000000     ? 
1 1 1   17   13    1 o  110.473   6.5553   86.394   9.1867  ?    67.077   14.574   99.128   11.834   99.594   10.910  121.352   7.2701 -21.75823 13.11061     ? 
1 1 1   17   13    2 o  117.602   6.0635   91.874   9.3717  ?    99.843   15.074   86.854   11.965  121.649   9.2385  113.554   7.8557 8.094460 12.12693     ? 
1 1 1   17   13    3 o   99.158   6.4523   66.828   8.3132  ?    64.264   13.412   68.427   10.594   97.525   10.253  100.790   7.8362 -3.265488 12.90451     ? 
1 1 1   17   13    4 o  402.724   6.7645  1092.45   35.759  ?   1106.82   56.901  1083.07   45.971  404.641   10.484  400.807   8.5511 3.833832 13.52901     ? 
1 1 1   17   13    5 o  196.384   6.0922  264.964   15.527  ?   238.801   24.638  282.200   19.998  188.038   9.7687  204.730   7.2825 -16.69240 12.18447     ? 
1 1 1   17   13    6 o  149.624   6.0171  150.706   11.757  ?   152.121   18.962  149.822   14.986  150.101   9.4184  149.146   7.4912 0.9541626 12.03426     ? 
1 1 1   17   13    7 o  260.130   5.4912  455.973   19.155  ?   456.076   27.384  455.874   26.803  260.146   7.8481  260.115   7.6824 0.3115845E-01 10.98233     ? 
1 1 1   17   13    8 f  131.119   5.2021  116.286   9.1071  ?   122.283   12.513  109.531   13.281  134.762   6.9223  127.475   7.7672 7.286446 10.40426     ? 
1 1 1   17   13    9 o  329.359   5.3931  733.282   23.636  ?   748.373   31.684  714.348   35.490  333.306   7.0872  325.413   8.1311 7.893890 10.78627     ? 
1 1 1   17   13   10 o  225.929   5.4158  344.346   16.403  ?   338.659   23.466  349.778   22.938  224.081   7.8076  227.778   7.5078 -3.697281 10.83168     ? 
1 1 1   17   13   11 o  150.162   5.0943  151.878   10.226  ?   150.816   13.882  153.137   15.122  149.618   6.9172  150.706   7.4807 -1.088547 10.18865     ? 
1 1 1   17   13   12 f  138.855   5.1323  129.882   9.5347  ?   128.660   13.002  131.303   14.024  138.173   7.0154  139.538   7.4932 -1.364914 10.26469     ? 
1 1 1   17   13   13 o  126.687   4.8369  108.001   8.2040  ?   110.585   12.029  105.754   11.218  128.087   7.0014  125.287   6.6757 2.800667 9.673889     ? 
1 1 1   17   13   14 o   69.377   6.0672   32.100   5.3924  ?    34.025   9.2098   31.096   6.6517   70.862   9.6898   67.893   7.3044 2.968384 12.13450     ? 
1 1 1   17   13   15 o   52.957   7.5631   19.828   5.1283  ?    17.731   8.2274   21.160   6.5582   49.997   12.343   55.918   8.7439 -5.921654 15.12624     ? 
1 1 1   17   13   16 o  290.892   4.9149  570.886   19.176  ?   568.398   27.190  573.349   27.048  290.253   6.9842  291.531   6.9171 -1.278168 9.829827     ? 
1 1 1   17   13   17 o  161.636   5.2709  177.699   11.256  ?   184.393   14.863  168.696   17.237  165.340   6.7021  157.932   8.1371 7.408173 10.54180     ? 
1 1 1   17   13   18 o   45.740   7.9985   13.863   5.0336  ?    8.0287   6.5554   22.245   7.8573   35.248   11.792   56.232   10.810 -20.98466 15.99692     ? 
1 1 1   17   13   19 f  224.152   4.8193  339.371   14.487  ?   333.102   20.531  345.588   20.444  222.073   6.8929  226.232   6.7374 -4.159576 9.638655     ? 
1 1 1   17   13   20 o  217.492   4.8154  319.582   14.046  ?   320.469   20.014  318.720   19.718  217.779   6.8515  217.204   6.7682 0.5753632 9.630701     ? 
1 1 1   17   13   21 o  190.776   5.1147  245.367   12.973  ?   253.175   19.827  239.521   17.156  193.319   7.6464  188.233   6.7950 5.086395 10.22937     ? 
1 1 1   17   13   22 o   15.854   5.3897  -6.9483   3.3446  ?   -7.2760   4.9140  -6.6655   4.5652   16.113   7.7496   15.595   7.4924 0.5184088 10.77932     ? 
1 1 1   17   13   23 o   82.389   5.7801   46.498   6.3349  ?    40.555   9.0877   52.116   8.8355   77.142   8.7829   87.636   7.5167 -10.49386 11.56026     ? 
1 1 1   17   13   24 o   86.178   5.7365   51.122   6.5293  ?    41.399   9.3018   60.566   9.1673   77.878   8.9049   94.478   7.2342 -16.60010 11.47301     ? 
1 1 1   17   13   25 o  148.378   4.9234  149.546   9.7898  ?   143.037   13.892  155.969   13.798  145.124   7.1367  151.633   6.7844 -6.509842 9.846837     ? 
1 1 1   17   13   26 o   53.992   7.9677   22.961   5.6383  ?    10.995   8.9122   30.947   7.2805   40.619   13.748   67.364   8.0576 -26.74523 15.93531     ? 
1 1 1   17   13   27 o  161.957   5.3248  177.918   11.438  ?   183.748   17.656  173.702   15.014  164.063   8.0235  159.851   7.0026 4.212326 10.64950     ? 
1 1 1   17   13   28 o  104.943   5.6188   74.908   7.8811  ?    70.610   10.615   80.186   11.764  101.648   7.7860  108.238   8.1031 -6.589500 11.23753     ? 
1 1 1   17   13   29 o   30.084   8.8318   1.3612   5.9349  ?   -1.6890   8.0099   5.0743   8.8374   26.430   11.638   33.738   13.288 -7.308460 17.66363     ? 
1 1 1   17   13   30 o  145.332   6.0123  144.489   11.258  ?   143.012   14.064  147.124   18.783  144.770   7.2429  145.894   9.5985 -1.123108 12.02460     ? 
1 1 1   17   13   31 o  132.182   6.5274  119.810   11.405  ?   113.613   14.765  128.976   17.957  128.287   8.5806  136.077   9.8387 -7.789337 13.05475     ? 
1 1 1   17   13   32 o   85.561   7.0306   54.341   7.5357  ?    38.292   11.686   65.764   9.8594   73.309   11.885   97.813   7.5150 -24.50351 14.06127     ? 
1 1 1   17   13   33 o   85.355   7.1010   51.376   7.9663  ?    39.310   11.050   64.436   11.496   74.459   11.064   96.252   8.9043 -21.79360 14.20195     ? 
1 1 1   17   13   34 o   29.888   8.4819   3.2383   5.1387  ?    1.0701   6.6119   6.5456   8.1662   25.973   10.993   33.804   12.920 -7.830933 16.96371     ? 
1 1 1   17   13   35 o   64.211   7.2130   29.903   6.0062  ?    25.715   8.5608   33.963   8.4290   58.940   11.239   69.482   9.0443 -10.54200 14.42607     ? 
1 1 1   17   13   36 o   33.879   9.6990   4.9848   6.9397  ?    0.8406   11.015   7.7119   8.9359   32.030   13.882   35.728   13.549 -3.697685 19.39792     ? 
1 1 1   17   13   37 o   22.455   7.0941  -2.5645   4.5675  ?   -8.3003   7.2692   1.1774   5.8712   20.279   9.6642   24.631   10.388 -4.351896 14.18825     ? 
1 1 1   17   13   38 o   74.936   8.4906   40.605   8.0348  ?    59.672   12.550   27.361   10.459   90.815   10.303   59.058   13.499 31.75731 16.98119     ? 
1 1 1   17   13   39 o   61.331   10.417   30.720   8.6571  ?    22.028   12.259   39.368   12.227   51.543   16.030   71.119   13.307 -19.57612 20.83357     ? 
1 1 1   17   13   40 o   34.225   8.6529   3.8909   5.5681  ?    17.923   9.4696  -3.5246   6.8839   46.408   14.026   22.043   10.138 24.36512 17.30583     ? 
1 1 1   17   13   41 o   44.979   9.3004   17.687   6.5537  ?    8.0694   10.833   23.239   8.2309   35.718   14.492   54.240   11.660 -18.52190 18.60086     ? 
1 1 1   17   13   42 o   37.574   9.6686   10.934   6.5690  ?    5.9439   9.1273   16.297   9.4617   31.968   13.175   43.179   14.155 -11.21076 19.33728     ? 
1 1 1   17   13   43 o   39.909   10.287   13.537   7.1151  ?    11.586   9.4862   16.047   10.758   37.540   14.019   42.278   15.058 -4.737137 20.57339     ? 
1 1 1   17   13   44 o   22.456   7.2321  -1.5264   4.7806  ?   -2.7995   6.4734   0.0007   7.0901   20.991   9.7167   23.920   10.714 -2.929651 14.46421     ? 
1 1 1   17   14    0 f  169.531   7.8305  194.473   17.719  ?    0.0000   0.0000  194.473   17.719  169.531   7.8305  169.531   7.8305 -0.000000 0.000000     ? 
1 1 1   17   14    1 f  217.014   5.1199  319.822   14.744  ?   339.014   19.842  296.165   22.030  224.423   6.5918  209.604   7.8359 14.81944 10.23973     ? 
1 1 1   17   14    2 f  163.486   5.0599  179.474   11.045  ?   174.514   14.836  185.639   16.541  160.988   6.8709  165.984   7.4299 -4.995972 10.11987     ? 
1 1 1   17   14    3 o   22.927   6.8149   0.0802   3.6652  ?    2.3194   4.8786  -2.8215   5.5536   24.958   9.8592   20.896   9.4111 4.062344 13.62984     ? 
1 1 1   17   14    4 o   98.371   5.4229   64.899   7.1066  ?    54.987   9.7051   76.357   10.435   90.292   8.0136  106.451   7.3083 -16.15884 10.84573     ? 
1 1 1   17   14    5 f  137.918   5.2001  129.137   9.5376  ?   137.650   12.958  119.071   14.089  142.968   6.7573  132.869   7.9058 10.09955 10.40012     ? 
1 1 1   17   14    6 o  135.123   5.2611  124.301   9.4370  ?   135.660   12.872  111.104   13.876  141.923   6.7621  128.323   8.0617 13.60031 10.52222     ? 
1 1 1   17   14    7 o  250.003   5.1461  421.038   17.143  ?   419.193   22.944  423.369   25.793  249.454   6.8573  250.553   7.6751 -1.098328 10.29221     ? 
1 1 1   17   14    8 o  218.288   5.1401  323.815   14.893  ?   343.899   20.076  299.239   22.208  225.970   6.6238  210.606   7.8618 15.36404 10.28021     ? 
1 1 1   17   14    9 o   98.666   5.0468   65.555   6.6475  ?    66.236   9.9157   64.999   8.9588   99.108   7.4592   98.224   6.8000 0.8845367 10.09354     ? 
1 1 1   17   14   10 o  134.956   5.0480  121.475   8.9965  ?   130.012   14.209  115.763   11.623  138.822   7.6310  131.091   6.6103 7.731644 10.09591     ? 
1 1 1   17   14   11 o   50.811   6.6517   17.742   4.3424  ?    18.045   6.8953   17.543   5.5902   50.661   10.493   50.962   8.1783 -0.3010674 13.30341     ? 
1 1 1   17   14   12 o   31.036   7.6689   5.7843   3.9020  ?    6.3032   5.9492   5.3925   5.1692   32.181   11.220   29.891   10.457 2.289989 15.33774     ? 
1 1 1   17   14   13 o  114.603   5.2871   88.589   8.1159  ?    87.116   11.150   90.248   11.836  113.607   7.3171  115.599   7.6336 -1.991356 10.57411     ? 
1 1 1   17   14   14 o   54.384   7.1368   20.913   4.7487  ?    19.176   8.2527   21.773   5.8062   51.993   12.066   56.774   7.6246 -4.781116 14.27355     ? 
1 1 1   17   14   15 o   35.042   7.1216   9.2644   3.8066  ?    1.5428   7.0915   12.390   4.5116   28.003   11.583   42.080   8.2883 -14.07634 14.24326     ? 
1 1 1   17   14   16 o  220.440   5.2123  325.929   15.245  ?   344.123   23.603  312.906   19.970  225.582   7.8008  215.298   6.9152 10.28400 10.42466     ? 
1 1 1   17   14   17 o   65.316   6.0312   28.891   5.2766  ?    31.077   7.5827   26.839   7.3473   67.723   8.3476   62.908   8.7076 4.815369 12.06250     ? 
1 1 1   17   14   18 o  135.785   5.7487  120.194   10.082  ?   108.620   12.432  142.440   17.235  126.730   7.3134  144.839   8.8717 -18.10806 11.49750     ? 
1 1 1   17   14   19 o  216.735   4.8005  317.443   13.955  ?   320.011   19.833  314.925   19.639  217.602   6.7951  215.868   6.7828 1.733322 9.601016     ? 
1 1 1   17   14   20 o   84.866   5.5269   49.173   6.2445  ?    43.237   8.9583   54.782   8.7090   79.782   8.3714   89.950   7.2184 -10.16820 11.05378     ? 
1 1 1   17   14   21 o   81.846   5.6554   45.693   6.1314  ?    54.861   8.7903   37.006   8.5565   89.964   7.2847   73.727   8.6526 16.23695 11.31078     ? 
1 1 1   17   14   22 o   60.007   6.7263   25.541   5.1334  ?    19.110   7.3638   31.622   7.1600   51.793   10.943   68.220   7.8248 -16.42720 13.45261     ? 
1 1 1   17   14   23 o  265.627   5.9332  480.909   21.138  ?   485.049   30.039  476.848   29.751  266.757   8.3955  264.497   8.3861 2.259857 11.86637     ? 
1 1 1   17   14   24 o  173.587   4.8729  204.632   11.339  ?   198.862   16.135  210.264   15.940  171.126   7.0294  176.048   6.7505 -4.922531 9.745811     ? 
1 1 1   17   14   25 o   59.084   6.8534   24.245   5.2842  ?    27.854   7.6925   21.021   7.2711   63.775   8.9928   54.393   10.344 9.381744 13.70676     ? 
1 1 1   17   14   26 o   74.708   6.2456   38.223   6.2442  ?    37.629   8.5202   38.912   9.1778   74.129   8.5691   75.286   9.0887 -1.156548 12.49130     ? 
1 1 1   17   14   27 f   86.519   6.1549   51.485   7.0512  ?    50.785   10.825   52.002   9.2932   85.839   9.4019   87.198   7.9457 -1.358986 12.30975     ? 
1 1 1   17   14   28 o   49.270   10.349   17.706   7.1597  ?    18.345   8.8461   16.494   12.191   50.125   13.035   48.416   16.077 1.709003 20.69716     ? 
1 1 1   17   14   29 o   38.808   10.363   7.9165   7.6066  ?    12.716   10.720   3.0489   10.795   43.394   15.065   34.223   14.235 9.171177 20.72675     ? 
1 1 1   17   14   30 o   58.223   8.3523   25.516   6.5830  ?    10.664   9.2771   40.580   9.3429   39.925   14.006   76.521   9.1029 -36.59621 16.70452     ? 
1 1 1   17   14   31 f  125.092   6.8472  109.966   11.281  ?   105.314   17.459  113.300   14.780  122.288   10.644  127.896   8.6159 -5.607773 13.69442     ? 
1 1 1   17   14   32 o   68.504   7.6737   35.472   6.4781  ?    24.793   9.8442   43.628   8.6034   57.553   13.053   79.455   8.0727 -21.90277 15.34735     ? 
1 1 1   17   14   33 o   35.686   8.7253   8.6559   5.1209  ?    10.348   7.2689   6.9883   7.2155   37.946   12.405   33.426   12.274 4.520279 17.45065     ? 
1 1 1   17   14   34 o   31.152   8.1024   5.6921   4.5957  ?    2.7000   6.6356   8.4504   6.3710   27.618   11.290   34.686   11.624 -7.067472 16.20471     ? 
1 1 1   17   14   35 o   45.349   8.8996   15.124   5.7520  ?    20.870   8.5360   10.344   7.7850   52.594   12.317   38.104   12.849 14.48943 17.79926     ? 
1 1 1   17   14   36 f   91.788   6.1044   59.792   7.4409  ?    55.072   11.021   63.746   10.087   88.063   9.3306   95.513   7.8735 -7.449707 12.20872     ? 
1 1 1   17   14   37 o   54.635   8.9568   23.166   6.2015  ?    22.646   10.606   23.436   7.6443   53.139   14.484   56.130   10.541 -2.991467 17.91368     ? 
1 1 1   17   14   38 o  ?   ?   144.588  236.488  ?    48.966  374.575  207.965  304.950  ?   ?   ?   ?       ?      ?     ? 
1 1 1   17   14   39 o   27.436   8.1254   2.2350   5.1468  ?   -1.0779   7.7772   4.8165   6.8652   25.322   11.291   29.549   11.688 -4.226675 16.25090     ? 
1 1 1   17   14   40 o   59.221   8.2816   27.535   6.3310  ?    28.145   9.3131   27.011   8.6324   59.580   12.067   58.862   11.345 0.7184296 16.56312     ? 
1 1 1   17   14   41 o   67.856   9.4783   37.531   7.8169  ?    40.138   14.131   36.381   9.3834   66.380   16.048   69.332   10.090 -2.952530 18.95667     ? 
1 1 1   17   14   42 o   82.912   7.7488   53.399   8.5831  ?    48.283   12.066   58.641   12.212   78.333   11.484   87.490   10.407 -9.157120 15.49767     ? 
1 1 1   17   14   43 o   32.003   9.3985   7.0919   6.4952  ?    8.5963   7.6549   3.2246   12.274   32.821   12.518   31.184   14.023 1.637932 18.79697     ? 
1 1 1   17   15    0 o   35.056   11.064   8.9682   7.2070  ?    21.771   10.495  -2.4559   9.9140   49.510   17.417   20.602   13.648 0.000000 0.000000     ? 
1 1 1   17   15    1 o  255.383   5.5154  439.596   18.871  ?   470.261   27.097  410.719   26.296  264.052   7.6509  246.715   7.9464 17.33701 11.03089     ? 
1 1 1   17   15    2 o  155.238   5.7775  161.355   11.453  ?   158.441   14.117  166.966   19.591  153.352   6.8631  157.124   9.2960 -3.771637 11.55503     ? 
1 1 1   17   15    3 o  254.239   5.8348  433.539   18.872  ?   427.500   23.186  445.390   32.483  251.894   6.8625  256.583   9.4385 -4.689529 11.66958     ? 
1 1 1   17   15    4 o  279.181   4.8207  525.144   18.046  ?   524.783   25.857  525.487   25.197  279.070   6.9077  279.291   6.7261 -0.2213440 9.641418     ? 
1 1 1   17   15    5 o  104.096   5.3208   73.301   7.4050  ?    76.723   10.231   69.536   10.732  106.684   7.1495  101.508   7.8823 5.176147 10.64168     ? 
1 1 1   17   15    6 o  135.622   4.7601  124.626   8.6042  ?   115.948   12.615  132.175   11.766  131.140   7.1717  140.104   6.2611 -8.964005 9.520215     ? 
1 1 1   17   15    7 o   39.029   6.8117   9.1654   3.7709  ?    18.388   6.1819   3.7006   4.7588   51.351   9.3186   26.708   9.9378 24.64285 13.62336     ? 
1 1 1   17   15    8 o   83.372   5.2481   46.974   5.8118  ?    46.363   8.8255   47.442   7.7228   82.856   7.9413   83.888   6.8635 -1.032494 10.49628     ? 
1 1 1   17   15    9 o   66.739   6.1047   30.199   5.4326  ?    34.301   7.7446   26.226   7.6225   71.245   8.1044   62.233   9.1317 9.012081 12.20944     ? 
1 1 1   17   15   10 o   28.072   7.3149   3.8834   3.8468  ?   -0.0652   5.9831   6.6660   5.0225   24.332   10.383   31.811   10.307 -7.479374 14.62984     ? 
1 1 1   17   15   11 o  121.760   5.2172  100.275   8.4934  ?   102.670   11.642   97.549   12.419  123.354   7.0362  120.166   7.7050 3.188148 10.43435     ? 
1 1 1   17   15   12 o  101.547   5.3840   69.535   7.3266  ?    66.395   10.111   73.007   10.631   99.139   7.6041  103.956   7.6243 -4.816841 10.76806     ? 
1 1 1   17   15   13 o  148.977   4.7324  149.917   9.4291  ?   146.935   13.791  152.533   12.921  147.548   6.9686  150.407   6.4047 -2.858704 9.464765     ? 
1 1 1   17   15   14 f   67.982   6.4299   32.239   5.6372  ?    27.628   8.9238   35.301   7.2719   63.698   10.445   72.266   7.5022 -8.568031 12.85988     ? 
1 1 1   17   15   15 o  120.965   5.3359   96.360   8.5402  ?   116.935   13.463   82.507   11.047  131.473   7.6348  110.458   7.4564 21.01501 10.67182     ? 
1 1 1   17   15   16 o   73.698   6.2768   37.094   6.0516  ?    35.868   9.5999   37.902   7.7956   72.576   9.8617   74.821   7.7679 -2.244926 12.55363     ? 
1 1 1   17   15   17 o  176.605   5.2013  211.751   12.129  ?   206.961   18.771  215.184   15.892  174.738   8.0088  178.471   6.6388 -3.733047 10.40263     ? 
1 1 1   17   15   18 o  104.810   6.2302   75.356   8.3238  ?    76.890   10.344   72.538   14.020  106.572   7.2364  103.048   10.144 3.524887 12.46038     ? 
1 1 1   17   15   19 o  236.259   5.2777  379.993   16.524  ?   389.051   21.899  368.019   25.179  239.757   6.8098  232.761   8.0649 6.996338 10.55537     ? 
1 1 1   17   15   20 o  167.693   4.8500  190.823   10.884  ?   177.283   15.467  204.106   15.319  161.722   7.1302  173.664   6.5764 -11.94135 9.699967     ? 
1 1 1   17   15   21 o  208.429   4.8078  294.387   13.440  ?   291.790   19.071  296.950   18.943  207.499   6.8523  209.359   6.7457 -1.860336 9.615541     ? 
1 1 1   17   15   22 o  206.323   5.2397  288.834   14.363  ?   285.675   19.001  293.044   21.937  205.191   6.9039  207.455   7.8838 -2.264236 10.47947     ? 
1 1 1   17   15   23 o   86.581   6.5525   50.536   7.3304  ?    48.323   9.1225   54.570   12.315   84.176   8.0798   88.987   10.318 -4.810738 13.10509     ? 
1 1 1   17   15   24 o   88.624   5.5282   53.488   6.5678  ?    55.965   9.4371   51.160   9.1463   90.622   7.7639   86.625   7.8718 3.996422 11.05637     ? 
1 1 1   17   15   25 o   26.513   7.3021   2.4031   4.0121  ?   -1.9527   6.0166   5.8910   5.3839   22.418   9.9674   30.608   10.674 -8.189779 14.60416     ? 
1 1 1   17   15   26 o   68.663   6.1981   32.513   5.6799  ?    29.521   8.1526   35.335   7.9176   65.484   9.2819   71.843   8.2165 -6.359489 12.39618     ? 
1 1 1   17   15   27 o  117.328   6.0590   94.237   9.1721  ?    93.895   11.497   94.837   15.212  117.383   7.3023  117.273   9.6706 0.1105270 12.11795     ? 
1 1 1   17   15   28 o   43.539   8.7810   13.958   5.4293  ?    11.229   8.3346   15.970   7.1559   40.249   13.289   46.829   11.481 -6.580044 17.56196     ? 
1 1 1   17   15   29 o   53.223   9.2814   22.721   6.5838  ?    13.508   12.120   26.578   7.8417   44.625   15.973   61.821   9.4569 -17.19622 18.56282     ? 
1 1 1   17   15   30 o   40.081   10.521   9.3511   6.8111  ?    12.564   13.371   8.2252   7.9151   44.289   16.623   35.872   12.901 8.416992 21.04165     ? 
1 1 1   17   15   31 f   38.054   9.0168   8.9879   5.6913  ?    3.9107   7.5865   15.523   8.6071   30.487   12.212   45.620   13.269 -15.13256 18.03351     ? 
1 1 1   17   15   32 o   25.693   7.8598  -1.0538   5.1397  ?    3.1773   7.4006  -4.9959   7.1434   29.285   11.942   22.102   10.223 7.182713 15.71961     ? 
1 1 1   17   15   33 o   93.012   6.2697   60.304   7.7274  ?    63.612   12.010   57.966   10.094   94.896   9.4355   91.128   8.2586 3.767952 12.53930     ? 
1 1 1   17   15   34 o   81.568   6.3493   46.609   6.9392  ?    43.907   9.5934   49.573   10.050   79.067   9.0460   84.069   8.9122 -5.002625 12.69870     ? 
1 1 1   17   15   35 o   40.296   8.2850   12.228   5.0106  ?    7.1244   7.3209   16.726   6.8723   33.400   12.346   47.192   11.051 -13.79148 16.56998     ? 
1 1 1   17   15   36 o   42.109   8.6735   13.607   5.2883  ?    10.626   7.5913   16.418   7.3711   37.928   12.689   46.290   11.828 -8.361927 17.34701     ? 
1 1 1   17   15   37 o   57.683   10.853   28.497   9.0076  ?    17.646   13.957   36.243   11.792   47.135   17.106   68.231   13.363 -21.09521 21.70689     ? 
1 1 1   17   15   38 o   20.814   6.7797  -3.8921   4.4409  ?   -6.6235   6.5394  -1.5543   6.0500   19.545   9.2717   22.083   9.8940 -2.537884 13.55932     ? 
1 1 1   17   15   39 f   69.451   7.2136   35.882   6.6954  ?    32.078   9.2762   40.019   9.6737   65.350   10.583   73.551   9.8057 -8.200722 14.42723     ? 
1 1 1   17   15   40 o   39.226   8.4270   11.999   6.0338  ?   -1.3205   9.3907   21.364   7.8743   26.909   12.167   51.542   11.662 -24.63354 16.85395     ? 
1 1 1   17   15   41 o   45.179   9.6637   18.216   6.5488  ?    13.551   10.527   21.162   8.3641   39.898   14.794   50.460   12.438 -10.56241 19.32741     ? 
1 1 1   17   15   42 o   38.651   9.4706   13.090   5.9351  ?    14.621   9.1271   11.969   7.8123   40.108   13.903   37.194   12.864 2.914410 18.94125     ? 
1 1 1   17   16    0 o  227.445   8.3028  356.723   23.992  ?   367.622   30.030  337.488   39.893  232.918   9.6499  221.972   13.514 0.000000 0.000000     ? 
1 1 1   17   16    1 o  132.028   6.0817  121.179   9.2619  ?   111.372   18.278  124.568   10.743  128.038   10.643  136.017   5.8887 -7.978958 12.16334     ? 
1 1 1   17   16    2 o   24.260   6.0516   2.6685   2.8994  ?   -3.3235   4.7535   6.2186   3.6588   18.528   8.4853   29.991   8.6305 -11.46297 12.10317     ? 
1 1 1   17   16    3 o   45.602   6.7660   14.694   3.9474  ?    14.055   6.1924   15.131   5.1233   44.612   10.520   46.591   8.5120 -1.978729 13.53209     ? 
1 1 1   17   16    4 o  125.825   6.0540  111.277   9.5927  ?   121.267   12.021   93.762   15.918  134.115   6.6824  117.534   10.097 16.58196 12.10800     ? 
1 1 1   17   16    5 o  184.942   5.0026  230.324   12.359  ?   226.046   16.674  235.540   18.413  183.084   6.7897  186.801   7.3488 -3.717041 10.00526     ? 
1 1 1   17   16    6 o  213.993   5.0661  311.068   14.290  ?   297.367   22.104  320.905   18.730  209.783   7.8554  218.202   6.3997 -8.419006 10.13230     ? 
1 1 1   17   16    7 o  112.257   4.8461   85.596   7.2382  ?    79.001   10.670   91.218   9.8516  108.174   7.3539  116.339   6.3133 -8.164764 9.692118     ? 
1 1 1   17   16    8 o  166.255   5.0047  186.604   11.114  ?   187.314   15.061  185.755   16.467  166.651   6.7380  165.859   7.4019 0.7917633 10.00946     ? 
1 1 1   17   16    9 o   35.807   6.9357   9.4320   3.5388  ?    5.2418   5.8649   11.831   4.4377   30.523   11.087   41.091   8.3366 -10.56880 13.87143     ? 
1 1 1   17   16   10 o   91.738   5.2076   58.359   6.2340  ?    47.626   9.3758   66.863   8.3461   83.884   8.3330   99.592   6.2479 -15.70735 10.41516     ? 
1 1 1   17   16   11 o  208.628   4.6950  293.488   13.123  ?   298.167   19.076  289.283   18.083  210.181   6.7665  207.075   6.5104 3.105835 9.389924     ? 
1 1 1   17   16   12 o  142.227   4.7295  136.149   9.0033  ?   142.643   13.267  130.605   12.258  145.344   6.8053  139.109   6.5697 6.236038 9.459012     ? 
1 1 1   17   16   13 o  127.843   5.1990  110.308   8.8986  ?   107.077   12.156  114.038   13.062  125.852   7.2010  129.834   7.5009 -3.981888 10.39793     ? 
1 1 1   17   16   14 o  194.903   5.0740  256.788   13.195  ?   256.006   17.761  257.751   19.711  194.654   6.8028  195.153   7.5303 -0.4992676 10.14805     ? 
1 1 1   17   16   15 o   79.673   6.5564   43.176   6.9636  ?    49.758   10.045   37.085   9.6624   85.580   8.7507   73.766   9.7657 11.81403 13.11273     ? 
1 1 1   17   16   16 o  159.833   5.6335  173.306   12.077  ?   175.699   17.164  170.960   16.995  160.929   7.9515  158.736   7.9823 2.192429 11.26694     ? 
1 1 1   17   16   17 o  200.025   5.5506  271.651   14.890  ?   268.422   21.156  274.820   20.960  198.821   7.9330  201.229   7.7657 -2.407745 11.10126     ? 
1 1 1   17   16   18 o   78.696   5.7434   41.989   6.0336  ?    48.007   8.7755   36.594   8.3090   84.073   7.7820   73.320   8.4490 10.75275 11.48675     ? 
1 1 1   17   16   19 o   81.347   5.9707   44.553   6.4756  ?    40.040   8.6133   50.420   9.8209   76.674   8.3752   86.019   8.5120 -9.344612 11.94148     ? 
1 1 1   17   16   20 o  184.929   5.9864  233.265   14.847  ?   239.057   21.152  227.641   20.844  187.207   8.4236  182.651   8.5082 4.555603 11.97274     ? 
1 1 1   17   16   21 o  222.784   4.8440  336.763   14.469  ?   350.181   20.647  323.816   20.283  227.171   6.7761  218.396   6.9241 8.775314 9.688046     ? 
1 1 1   17   16   22 o  169.572   4.8508  195.154   11.030  ?   201.857   15.744  188.692   15.457  172.447   6.8066  166.697   6.9132 5.749954 9.701610     ? 
1 1 1   17   16   23 f   80.730   5.7719   45.006   6.1739  ?    37.995   8.8802   51.566   8.5895   74.439   8.8940   87.021   7.3590 -12.58236 11.54380     ? 
1 1 1   17   16   24 o   43.662   7.1170   13.198   4.8565  ?    24.571   6.8488   1.6956   6.8876   59.851   8.5314   27.473   11.394 32.37778 14.23405     ? 
1 1 1   17   16   25 f   54.816   7.9349   21.272   5.6221  ?    17.510   7.5156   26.052   8.4718   49.185   11.583   60.446   10.848 -11.26072 15.86979     ? 
1 1 1   17   16   26 o   89.556   6.8957   55.235   8.2557  ?    49.294   11.375   61.846   12.001   84.403   10.048   94.709   9.4469 -10.30629 13.79143     ? 
1 1 1   17   16   27 o   49.858   8.2560   17.291   5.3376  ?    22.965   8.6962   13.862   6.7609   56.097   11.925   43.618   11.421 12.47944 16.51203     ? 
1 1 1   17   16   28 o   79.752   10.420   56.910   8.4823  ?    31.692   18.125   63.982   9.5982   62.961   19.477   96.543   7.4121 -33.58209 20.83960     ? 
1 1 1   17   16   29 o   23.112   7.4581  -2.4454   4.4532  ?   -6.2439   9.3588  -1.3337   5.0631   25.440   11.744   20.785   9.1970 4.655830 14.91627     ? 
1 1 1   17   16   30 o   75.813   7.8850   43.571   7.3249  ?    30.309   11.084   53.852   9.7596   63.481   13.437   88.145   8.2548 -24.66426 15.76995     ? 
1 1 1   17   16   31 o   62.042   7.9882   28.076   6.3899  ?    28.040   8.3295   28.128   9.9613   62.929   9.8684   61.155   12.564 1.773911 15.97635     ? 
1 1 1   17   16   32 o   46.748   9.2485   16.615   6.0499  ?    14.561   8.4054   18.822   8.7148   43.861   13.205   49.634   12.953 -5.772858 18.49707     ? 
1 1 1   17   16   33 o   50.097   7.7115   19.443   5.3557  ?    8.7160   7.8548   28.762   7.3215   36.040   12.864   64.154   8.5086 -28.11394 15.42291     ? 
1 1 1   17   16   34 o   66.732   6.9786   31.883   6.2386  ?    30.619   8.9041   33.101   8.7436   65.305   10.165   68.159   9.5641 -2.853302 13.95721     ? 
1 1 1   17   16   35 o   58.350   8.0338   25.546   6.0465  ?    24.222   8.2046   27.121   8.9454   56.761   11.174   59.939   11.546 -3.177509 16.06759     ? 
1 1 1   17   16   36 o   71.936   6.9233   36.860   6.6464  ?    41.893   9.9747   32.841   8.9135   76.332   9.7425   67.539   9.8394 8.793106 13.84661     ? 
1 1 1   17   16   37 o   28.169   6.9758  -0.3493   4.4747  ?  -12.2391   6.2055   12.530   6.4586   16.198   7.9856   40.140   11.440 -23.94199 13.95161     ? 
1 1 1   17   16   38 o   37.279   8.8387   10.725   5.4083  ?    6.8463   7.8184   14.283   7.4892   32.479   12.582   42.080   12.417 -9.601212 17.67743     ? 
1 1 1   17   16   39 o   73.323   6.8807   40.204   6.7627  ?    39.163   9.6291   41.216   9.5001   72.223   9.9401   74.423   9.5169 -2.200836 13.76139     ? 
1 1 1   17   16   40 o   32.537   8.8161   7.0983   5.5228  ?    3.7551   7.6687   10.700   7.9603   28.625   11.960   36.448   12.956 -7.823080 17.63217     ? 
1 1 1   17   16   41 o   39.284   8.8188   13.296   5.4648  ?    8.8210   7.9332   17.338   7.5388   33.523   12.753   45.045   12.184 -11.52187 17.63761     ? 
1 1 1   17   17    0 o  131.408   8.0692  117.586   14.100  ?    0.0000   0.0000  117.586   14.100  131.408   8.0692  131.408   8.0692 -0.000000 0.000000     ? 
1 1 1   17   17    1 o  205.828   4.8025  279.743   12.849  ?   309.838   21.390  262.751   16.072  214.183   7.4455  197.472   6.0680 16.71172 9.604970     ? 
1 1 1   17   17    2 o  199.154   5.9450  275.299   14.559  ?   250.614   25.869  286.741   17.613  192.069   10.042  206.238   6.3670 -14.16861 11.88991     ? 
1 1 1   17   17    3 o  148.863   5.1544  148.668   10.031  ?   153.947   16.227  145.404   12.761  150.881   8.0184  146.846   6.4790 4.035324 10.30886     ? 
1 1 1   17   17    4 o  211.236   4.6857  301.345   13.256  ?   292.792   19.115  309.269   18.398  208.305   6.8415  214.167   6.4046 -5.862106 9.371476     ? 
1 1 1   17   17    5 o  175.053   5.7022  207.115   12.803  ?   206.662   15.925  207.944   21.530  175.003   6.7844  175.103   9.1669 -0.9916687E-01 11.40442     ? 
1 1 1   17   17    6 o  156.980   5.0704  167.943   10.431  ?   158.923   16.368  174.112   13.537  153.270   7.9619  160.690   6.2806 -7.420242 10.14085     ? 
1 1 1   17   17    7 o   26.872   6.6063   4.0797   3.1733  ?    0.0357   4.9900   6.8255   4.1118   22.321   9.5024   31.423   9.1802 -9.102167 13.21260     ? 
1 1 1   17   17    8 o  267.051   5.9920  491.770   20.282  ?   510.891   25.179  456.437   34.227  275.064   6.8247  259.038   9.8509 16.02579 11.98406     ? 
1 1 1   17   17    9 o  118.340   5.8323   92.777   8.9941  ?    86.524   11.284  103.669   14.894  113.109   7.4378  123.572   8.9858 -10.46280 11.66468     ? 
1 1 1   17   17   10 o   99.114   5.4028   66.428   7.1719  ?    61.538   9.9906   71.627   10.302   95.334   7.8131  102.895   7.4643 -7.561249 10.80553     ? 
1 1 1   17   17   11 o  235.279   4.7360  374.607   14.916  ?   360.017   21.503  388.139   20.709  230.791   6.9463  239.767   6.4395 -8.975586 9.471952     ? 
1 1 1   17   17   12 o  167.629   4.6898  190.206   10.513  ?   184.629   15.339  195.147   14.437  165.252   6.9202  170.006   6.3314 -4.753464 9.379527     ? 
1 1 1   17   17   13 o   58.045   5.9628   22.755   4.5424  ?    23.505   7.2617   22.273   5.8221   58.755   9.2144   57.335   7.5708 1.420586 11.92566     ? 
1 1 1   17   17   14 o  102.691   5.0044   70.791   6.8575  ?    77.490   10.362   65.571   9.1471  106.955   7.2230   98.426   6.9287 8.529068 10.00888     ? 
1 1 1   17   17   15 o   88.893   5.8155   53.450   6.8159  ?    55.219   10.744   52.258   8.8175   90.014   8.8986   87.772   7.4897 2.242119 11.63105     ? 
1 1 1   17   17   16 o   59.907   7.4146   26.463   5.4781  ?    20.154   8.8334   30.406   6.9830   52.910   12.623   66.903   7.7817 -13.99307 14.82911     ? 
1 1 1   17   17   17 o  167.633   5.1809  189.677   11.514  ?   197.483   17.836  184.101   15.075  170.439   7.8020  164.826   6.8188 5.613495 10.36184     ? 
1 1 1   17   17   18 o   48.339   10.376   17.595   7.3381  ?    20.872   8.6132   8.9166   14.015   53.815   12.213   42.862   16.779 10.95241 20.75259     ? 
1 1 1   17   17   19 o   62.239   7.6960   27.456   6.0403  ?    28.232   7.6587   26.178   9.8250   64.235   8.8892   60.244   12.566 3.990719 15.39192     ? 
1 1 1   17   17   20 o  100.297   5.7242   69.649   7.5257  ?    62.978   11.617   74.472   9.8787   95.889   9.0324  104.704   7.0342 -8.814407 11.44835     ? 
1 1 1   17   17   21 o   88.982   5.9717   53.781   7.0386  ?    56.450   10.952   51.904   9.1869   90.732   8.9996   87.231   7.8519 3.500839 11.94337     ? 
1 1 1   17   17   22 o   82.092   5.5882   46.193   6.1356  ?    43.255   8.8051   48.967   8.5543   79.475   8.2599   84.708   7.5289 -5.233131 11.17637     ? 
1 1 1   17   17   23 o   70.059   6.4182   33.823   6.0126  ?    35.035   8.2859   32.475   8.7383   71.468   8.6438   68.650   9.4899 2.817963 12.83642     ? 
1 1 1   17   17   24 o   96.344   6.1131   62.731   7.7560  ?    59.068   9.9416   68.427   12.398   92.961   7.9731   99.726   9.2687 -6.764923 12.22617     ? 
1 1 1   17   17   25 o   52.893   7.4043   19.865   5.1401  ?    15.614   7.1443   24.427   7.4010   46.315   11.542   59.472   9.2780 -13.15643 14.80869     ? 
1 1 1   17   17   26 o  122.328   5.5670  104.636   8.9514  ?    90.797   13.473  115.571   11.977  114.605   8.7648  130.051   6.8661 -15.44556 11.13393     ? 
1 1 1   17   17   27 o   36.174   8.8615   8.0195   4.9767  ?    11.591   8.8163   6.3492   6.0291   40.648   13.674   31.701   11.275 8.947580 17.72293     ? 
1 1 1   17   17   28 o  139.197   5.8430  134.672   10.838  ?   125.522   15.894  142.624   14.817  134.468   8.8122  143.926   7.6752 -9.458649 11.68601     ? 
1 1 1   17   17   29 o  139.924   5.0643  134.865   9.5008  ?   131.768   13.511  137.893   13.362  138.271   7.2852  141.576   7.0366 -3.304749 10.12855     ? 
1 1 1   17   17   30 o   65.372   8.6537   29.681   6.8518  ?    38.732   12.582   25.866   8.1694   71.320   13.650   59.424   10.640 11.89602 17.30733     ? 
1 1 1   17   17   31 o   27.059   7.8015   2.5968   4.4819  ?    1.0384   6.8373   3.7710   5.9347   26.261   11.150   27.857   10.915 -1.595495 15.60297     ? 
1 1 1   17   17   32 f   43.982   10.243   13.418   6.2000  ?    12.438   7.0580   16.730   12.975   40.837   12.055   47.127   16.563 -6.290527 20.48532     ? 
1 1 1   17   17   33 o  106.272   5.7265   79.193   8.1187  ?    68.948   11.289   90.167   11.684   98.912   8.5092  113.632   7.6660 -14.71976 11.45309     ? 
1 1 1   17   17   34 o   79.203   6.7015   44.907   6.9704  ?    34.144   9.6033   56.891   10.133   68.633   10.432   89.773   8.4154 -21.13977 13.40305     ? 
1 1 1   17   17   35 o   70.375   11.551   41.120   10.654  ?    40.701   15.938   41.459   14.324   69.264   17.227   71.487   15.394 -2.223022 23.10280     ? 
1 1 1   17   17   36 o   32.503   8.7664   6.6641   5.3185  ?    8.6316   7.8719   5.0117   7.2140   34.856   12.816   30.151   11.964 4.704834 17.53278     ? 
1 1 1   17   17   37 o   42.180   8.2697   14.291   5.2623  ?    7.2095   7.6613   20.616   7.2407   32.775   12.517   51.586   10.810 -18.81164 16.53932     ? 
1 1 1   17   17   38 o   67.775   7.2745   34.756   6.6025  ?    32.416   9.2488   37.187   9.4287   65.234   10.570   70.316   9.9971 -5.081329 14.54890     ? 
1 1 1   17   17   39 o   39.472   9.4097   12.708   5.8329  ?    15.792   9.1762   10.618   7.5558   42.647   13.938   36.297   12.646 6.349884 18.81947     ? 
1 1 1   17   17   40 o   29.105   8.1549   5.2303   4.8936  ?    1.9754   7.2068   8.0151   6.6661   26.059   11.261   32.150   11.798 -6.090467 16.30989     ? 
1 1 1   17   18    0 o  157.962   10.085  170.657   21.167  ?   170.657   21.167   0.0000   0.0000  157.962   10.085  157.962   10.085 0.000000 0.000000     ? 
1 1 1   17   18    1 f  126.855   6.5827  110.135   10.796  ?   106.337   17.639  112.410   13.652  124.860   10.532  128.849   7.8991 -3.988815 13.16534     ? 
1 1 1   17   18    2 o  173.947   5.9869  201.925   13.815  ?   184.563   17.988  226.891   21.570  165.051   8.1253  182.843   8.7951 -17.79190 11.97388     ? 
1 1 1   17   18    3 o   94.192   5.6891   58.811   6.8432  ?    64.287   11.844   56.066   8.3843   97.285   9.0766   91.099   6.8616 6.185432 11.37829     ? 
1 1 1   17   18    4 o  261.655   5.2238  462.964   18.002  ?   463.793   28.275  462.399   23.344  261.641   8.0569  261.669   6.6512 -0.2871704E-01 10.44761     ? 
1 1 1   17   18    5 o  283.461   4.8456  541.905   18.406  ?   573.223   26.666  513.406   25.437  291.278   6.8253  275.645   6.8801 15.63290 9.691236     ? 
1 1 1   17   18    6 o   94.167   5.6862   60.618   7.0757  ?    72.747   10.034   48.622   9.9788  103.714   7.2132   84.619   8.7920 19.09520 11.37231     ? 
1 1 1   17   18    7 o  210.085   4.7262  299.819   13.243  ?   271.891   19.101  325.670   18.377  200.513   7.1023  219.658   6.2374 -19.14430 9.452358     ? 
1 1 1   17   18    8 o  161.467   5.0366  176.847   10.669  ?   173.984   16.875  178.754   13.770  160.226   7.8521  162.708   6.3097 -2.482285 10.07314     ? 
1 1 1   17   18    9 o  271.507   4.8188  498.293   17.534  ?   502.378   25.362  494.552   24.268  272.532   6.9382  270.482   6.6891 2.050049 9.637535     ? 
1 1 1   17   18   10 o  136.708   4.7656  126.030   8.6999  ?   130.265   13.014  122.608   11.698  138.734   6.9937  134.682   6.4755 4.051880 9.531163     ? 
1 1 1   17   18   11 o  169.653   4.6915  194.293   10.652  ?   200.483   15.689  189.000   14.508  172.118   6.7960  167.187   6.4695 4.931030 9.382957     ? 
1 1 1   17   18   12 o  166.527   4.6963  187.621   10.461  ?   188.237   15.383  187.092   14.269  166.727   6.8787  166.328   6.3958 0.3993530 9.392690     ? 
1 1 1   17   18   13 o   91.966   5.1177   57.434   6.2330  ?    56.825   9.5781   57.882   8.2090   91.459   7.8078   92.473   6.6184 -1.013161 10.23543     ? 
1 1 1   17   18   14 o  113.008   4.8831   86.384   7.3636  ?    88.146   11.033   84.968   9.8879  113.992   7.2163  112.025   6.5806 1.966331 9.766215     ? 
1 1 1   17   18   15 o   72.880   5.9009   34.859   5.4568  ?    40.337   9.6752   32.303   6.6081   76.767   9.3965   68.993   7.1408 7.773529 11.80189     ? 
1 1 1   17   18   16 o   91.425   5.5012   58.036   6.3029  ?    53.582   10.852   60.303   7.7426   88.465   9.1460   94.385   6.1158 -5.920067 11.00236     ? 
1 1 1   17   18   17 o  145.043   6.1310  143.567   10.990  ?   144.502   19.859  143.155   13.195  144.844   10.222  145.243   6.7730 -0.3987579 12.26209     ? 
1 1 1   17   18   18 o  108.235   5.5745   78.238   7.9919  ?    90.238   12.574   70.103   10.352  114.998   8.1516  101.472   7.6060 13.52572 11.14898     ? 
1 1 1   17   18   19 o  130.035   6.4276  115.969   10.269  ?   115.898   12.284  116.134   18.713  130.563   7.0145  129.507   10.773 1.056503 12.85530     ? 
1 1 1   17   18   20 o  145.633   5.3129  142.879   10.284  ?   131.839   13.485  158.222   15.897  139.089   7.2282  152.177   7.7884 -13.08804 10.62571     ? 
1 1 1   17   18   21 o   84.714   6.2644   49.075   7.0918  ?    51.714   10.586   46.926   9.5520   86.716   9.1016   82.712   8.6100 4.004257 12.52882     ? 
1 1 1   17   18   22 o   81.929   6.3227   46.352   6.7994  ?    47.452   8.8227   44.743   10.670   83.344   7.8922   80.514   9.8803 2.830292 12.64546     ? 
1 1 1   17   18   23 o  131.626   5.8041  118.910   10.236  ?   114.959   14.646  122.683   14.312  129.404   8.4379  133.847   7.9719 -4.442825 11.60814     ? 
1 1 1   17   18   24 o   42.320   7.7834   12.741   4.5638  ?    17.443   6.7422   8.7649   6.2002   49.100   10.552   35.539   11.445 13.56054 15.56682     ? 
1 1 1   17   18   25 o   68.643   8.4294   36.474   7.0327  ?    25.904   11.401   42.967   8.9353   58.448   14.588   78.838   8.4498 -20.39027 16.85889     ? 
1 1 1   17   18   26 o  133.065   6.1823  122.825   10.446  ?   122.530   17.866  122.978   12.877  132.230   10.074  133.900   7.1696 -1.670090 12.36450     ? 
1 1 1   17   18   27 o  122.860   5.2547  104.553   8.5979  ?    92.510   12.335  115.932   11.990  115.708   7.9481  130.013   6.8758 -14.30428 10.50945     ? 
1 1 1   17   18   28 o   21.663   6.5928  -1.0466   3.7045  ?   -5.5398   5.5623   2.5351   4.9661   18.492   8.7051   24.834   9.9037 -6.341587 13.18566     ? 
1 1 1   17   18   29 o   47.568   7.7903   16.748   5.1202  ?    10.530   7.2276   23.012   7.2546   38.071   12.366   57.066   9.4779 -18.99512 15.58051     ? 
1 1 1   17   18   30 o  132.865   6.5918  124.493   10.902  ?   123.763   19.309  124.835   13.208  131.365   10.959  134.364   7.3287 -2.999207 13.18353     ? 
1 1 1   17   18   31 o   61.822   8.4496   28.411   6.5271  ?    27.973   11.058   28.645   8.0859   60.035   13.992   63.609   9.4772 -3.573910 16.89923     ? 
1 1 1   17   18   32 o   42.005   10.432   8.1150   6.2068  ?    4.0875   6.8998   25.197   14.210   29.265   11.673   54.745   17.294 -25.47955 20.86499     ? 
1 1 1   17   18   33 o   36.068   8.9819   7.0638   5.5415  ?    2.1441   6.9229   15.838   9.2452   27.204   11.364   44.933   13.912 -17.72908 17.96378     ? 
1 1 1   17   18   34 o   83.506   6.3514   49.853   7.0093  ?    39.877   9.7447   60.548   10.090   74.368   9.7692   92.644   8.1195 -18.27644 12.70287     ? 
1 1 1   17   18   35 o   42.805   8.2890   14.772   5.3684  ?    6.9532   7.9548   21.311   7.2748   32.872   12.704   52.737   10.651 -19.86425 16.57796     ? 
1 1 1   17   18   36 o   59.162   7.7419   27.045   5.9551  ?    23.840   8.6911   29.881   8.1760   54.636   12.171   63.688   9.5710 -9.052513 15.48378     ? 
1 1 1   17   18   37 o   27.032   7.9611   2.9247   4.8447  ?    0.8104   7.1868   4.6858   6.5589   25.507   11.132   28.558   11.384 -3.051163 15.92212     ? 
1 1 1   17   18   38 o   79.904   7.1834   49.403   7.4210  ?    44.105   11.664   53.006   9.6187   74.763   11.632   85.044   8.4324 -10.28132 14.36675     ? 
1 1 1   17   18   39 o   26.924   7.7912   2.4346   4.7655  ?    8.1452   7.0130  -2.4644   6.4955   32.366   12.060   21.481   9.8676 10.88462 15.58240     ? 
1 1 1   17   19    0 o   54.985   9.4895   22.138   6.3733  ?    0.0000   0.0000   22.138   6.3733   54.985   9.4895   54.985   9.4895 -0.000000 0.000000     ? 
1 1 1   17   19    1 o  188.323   4.8305  237.010   11.778  ?   250.664   19.621  229.319   14.727  192.323   7.6063  184.323   5.9566 7.999924 9.661090     ? 
1 1 1   17   19    2 o  188.589   4.8686  239.767   11.840  ?   243.592   19.730  237.614   14.802  189.542   7.7605  187.637   5.8812 1.904266 9.737234     ? 
1 1 1   17   19    3 o  107.516   5.0145   80.148   7.0493  ?    66.382   10.601   91.059   9.4382   98.904   7.9914  116.128   6.0594 -17.22411 10.02891     ? 
1 1 1   17   19    4 o   94.423   6.0204   64.550   6.8910  ?    50.567   11.964   71.492   8.4298   85.961   10.376  102.885   6.1086 -16.92399 12.04080     ? 
1 1 1   17   19    5 o   58.952   7.0745   23.918   4.8080  ?    24.711   9.3550   23.633   5.6049   58.827   12.254   59.078   7.0733 -0.2502365 14.14890     ? 
1 1 1   17   19    6 o  234.310   4.7241  371.416   14.831  ?   372.134   21.486  370.763   20.497  234.480   6.8318  234.141   6.5266 0.3386536 9.448260     ? 
1 1 1   17   19    7 o  406.308   5.7557  1124.95   31.120  ?   1147.05   41.728  1097.25   46.713  411.183   7.5660  401.433   8.6757 9.749908 11.51135     ? 
1 1 1   17   19    8 o   56.522   7.1155   20.707   4.6506  ?    25.714   9.3854   19.077   5.3542   60.020   12.077   53.024   7.5284 6.996052 14.23095     ? 
1 1 1   17   19    9 o   25.630   6.9218  -3.6424   2.5480  ?    11.180   7.7341  -5.4471   2.6987   40.325   12.761   10.936   5.3665 29.38940 13.84357     ? 
1 1 1   17   19   10 o   33.272   7.8702   6.2743   3.3914  ?    9.1735   7.9978   5.6388   3.7447   37.800   13.019   28.744   8.8466 9.055908 15.74047     ? 
1 1 1   17   19   11 o   91.601   5.6589   56.217   6.5578  ?    59.715   11.497   54.529   7.9841   93.476   9.1695   89.725   6.6342 3.750900 11.31776     ? 
1 1 1   17   19   12 o  160.562   4.7105  175.275   10.090  ?   168.658   14.896  180.886   13.716  157.653   7.0443  163.470   6.2556 -5.817642 9.420946     ? 
1 1 1   17   19   13 o   51.170   6.6536   19.127   4.1569  ?    15.796   7.0809   20.878   5.1348   46.874   11.377   55.466   6.9021 -8.591278 13.30714     ? 
1 1 1   17   19   14 o   28.518   5.7506   6.1656   2.8384  ?   -3.9636   5.6688   9.5548   3.2791   20.088   9.2241   36.947   6.8696 -16.85978 11.50112     ? 
1 1 1   17   19   15 o  109.281   4.9474   81.537   7.1676  ?    78.074   10.867   84.203   9.5359  107.100   7.5647  111.462   6.3784 -4.361290 9.894883     ? 
1 1 1   17   19   16 f   82.713   5.7329   47.444   5.9270  ?    44.549   10.301   48.877   7.2468   80.519   9.5381   84.907   6.3632 -4.387848 11.46585     ? 
1 1 1   17   19   17 o  129.897   6.3247  120.694   9.3093  ?   106.375   18.569  125.502   10.759  123.689   11.193  136.105   5.8936 -12.41638 12.64947     ? 
1 1 1   17   19   18 o   35.793   8.6225   4.6484   4.4080  ?    16.524   9.7859   1.6254   4.9372   47.685   14.223   23.901   9.7509 23.78389 17.24493     ? 
1 1 1   17   19   19 o   95.627   6.7941   63.588   8.6160  ?    67.786   11.615   58.453   12.848   99.399   8.7119   91.856   10.428 7.542320 13.58811     ? 
1 1 1   17   19   20 o  102.169   7.4563   71.175   10.218  ?    71.175   10.218   0.0000   0.0000  102.169   7.4563  ?   ?       ?      ?     ? 
1 1 1   17   19   21 o   47.796   8.6616   17.166   5.4474  ?    18.710   6.6816   14.104   9.4073   51.139   10.099   44.454   14.075 6.685013 17.32317     ? 
1 1 1   17   19   22 o   30.617   7.6319   4.9968   4.0147  ?    9.3199   6.2543   1.9670   5.2359   36.431   11.469   24.804   10.071 11.62661 15.26375     ? 
1 1 1   17   19   23 o  113.848   6.4758   92.612   9.1739  ?    82.469   15.783   97.788   11.274  108.198   10.875  119.499   7.0339 -11.30105 12.95165     ? 
1 1 1   17   19   24 o   71.035   7.6722   36.372   6.6703  ?    34.954   11.442   37.102   8.2095   68.814   12.870   73.256   8.3550 -4.442467 15.34433     ? 
1 1 1   17   19   25 o   44.496   8.3638   15.344   5.2632  ?    9.2075   8.4487   19.236   6.7283   37.423   13.343   51.568   10.089 -14.14469 16.72762     ? 
1 1 1   17   19   26 o   95.484   5.5388   63.140   7.0891  ?    63.103   10.207   63.176   9.8537   95.401   7.9763   95.568   7.6871 -0.1666718 11.07759     ? 
1 1 1   17   19   27 o  123.379   5.1782  105.212   8.5625  ?   111.187   12.296   99.588   11.930  126.825   7.2285  119.934   7.4163 6.891174 10.35634     ? 
1 1 1   17   19   28 o  136.942   5.5577  130.076   10.031  ?   132.000   15.745  128.762   13.015  137.351   8.5464  136.533   7.1070 0.8181305 11.11531     ? 
1 1 1   17   19   29 o   43.175   8.2976   14.106   4.9994  ?    11.217   7.3786   16.558   6.7975   39.134   12.473   47.216   10.946 -8.081879 16.59511     ? 
1 1 1   17   19   30 o   43.562   9.1894   14.325   5.6769  ?    15.626   9.0768   13.490   7.2754   44.967   13.762   42.158   12.181 2.808537 18.37886     ? 
1 1 1   17   19   31 o  116.992   5.8247   96.501   9.0398  ?    95.426   13.776   97.314   11.979  115.986   8.8554  117.998   7.5690 -2.012321 11.64937     ? 
1 1 1   17   19   32 o   22.461   6.8208  -5.9435   4.7506  ?    5.0532   6.0885 -23.0573   7.5954   29.410   11.176   15.513   7.8221 13.89654 13.64167     ? 
1 1 1   17   19   33 o   38.895   8.8177   9.8456   5.7046  ?    2.8730   7.5405   19.176   8.7230   28.602   11.897   49.189   13.018 -20.58707 17.63544     ? 
1 1 1   17   19   34 o   28.866   8.0755   4.1270   4.8509  ?    0.2108   7.1137   7.5309   6.6320   25.200   11.035   32.532   11.794 -7.331686 16.15104     ? 
1 1 1   17   19   35 o   35.932   8.7916   9.6824   5.1478  ?    12.066   7.8217   7.8613   6.8375   38.853   12.876   33.010   11.974 5.843670 17.58324     ? 
1 1 1   17   19   36 o   48.684   8.5541   19.388   5.5584  ?    21.429   8.1743   17.634   7.5807   51.109   12.110   46.260   12.085 4.848160 17.10819     ? 
1 1 1   17   19   37 o   62.552   9.3014   32.023   7.2165  ?    34.278   12.812   30.974   8.7337   61.373   15.546   63.732   10.217 -2.358547 18.60280     ? 
1 1 1   17   19   38 o   32.366   8.6107   7.6974   5.3863  ?    2.9136   7.7743   12.114   7.4697   27.333   11.754   37.398   12.587 -10.06509 17.22144     ? 
1 1 1   17   20    0 o  136.017   6.7816  125.606   12.302  ?    0.0000   0.0000  125.606   12.302  136.017   6.7816  136.017   6.7816 -0.000000 0.000000     ? 
1 1 1   17   20    1 o  271.013   5.9633  505.886   20.401  ?   482.576   34.957  517.926   25.124  265.496   9.8164  276.531   6.7735 -11.03470 11.92656     ? 
1 1 1   17   20    2 o   48.477   7.3916   17.376   4.5851  ?    13.078   7.6148   19.820   5.7429   42.958   12.477   53.996   7.9295 -11.03834 14.78313     ? 
1 1 1   17   20    3 o   75.753   6.6802   39.074   6.7554  ?    34.070   9.2625   44.760   9.8739   70.539   9.7898   80.967   9.0919 -10.42724 13.36048     ? 
1 1 1   17   20    4 o  137.326   8.3331  138.254   11.935  ?   143.671   13.394  117.381   26.292  145.609   6.8580  129.044   15.190 16.56540 16.66629     ? 
1 1 1   17   20    5 o   78.893   8.3124   45.064   8.2386  ?    35.919   12.561   51.967   10.914   70.610   13.757   87.177   9.3338 -16.56629 16.62489     ? 
1 1 1   17   20    6 o   37.011   7.7366   8.8799   4.3594  ?    4.2924   5.8842   14.462   6.4906   29.065   11.001   44.957   10.881 -15.89171 15.47327     ? 
1 1 1   17   20    7 o   42.004   10.258   8.7735   5.7375  ?    6.7203   6.3345   18.151   13.538   32.942   11.573   51.067   16.941 -18.12466 20.51630     ? 
1 1 1   17   20    8 o  172.475   5.7688  202.655   12.778  ?   202.407   15.929  203.104   21.403  172.728   6.8756  172.223   9.2651 0.5055847 11.53758     ? 
1 1 1   17   20    9 o  183.175   6.0915  229.781   14.734  ?   232.493   19.293  225.985   22.824  184.784   7.7840  181.566   9.3719 3.217896 12.18291     ? 
1 1 1   17   20   10 o  131.087   5.8243  115.366   9.9128  ?   110.054   12.414  124.713   16.467  127.238   7.2741  134.937   9.0981 -7.698524 11.64855     ? 
1 1 1   17   20   11 o  113.787   6.2813   90.985   9.1018  ?    97.285   11.471   80.278   14.955  119.651   7.1477  107.924   10.331 11.72710 12.56254     ? 
1 1 1   17   20   12 o  108.241   4.8894   78.750   7.0392  ?    85.687   10.828   73.671   9.2643  112.273   7.1900  104.209   6.6280 8.064339 9.778835     ? 
1 1 1   17   20   13 o  141.126   4.7485  134.231   8.9501  ?   145.998   13.439  124.852   11.998  146.613   6.8339  135.639   6.5948 10.97395 9.497028     ? 
1 1 1   17   20   14 o  156.310   4.7351  166.108   9.8837  ?   165.007   14.653  167.027   13.387  155.736   7.0150  156.884   6.3620 -1.148666 9.470223     ? 
1 1 1   17   20   15 o  195.883   4.7438  261.442   12.419  ?   254.280   18.201  267.683   16.989  193.238   7.0223  198.528   6.3799 -5.290237 9.487698     ? 
1 1 1   17   20   16 o  226.147   5.1819  348.698   15.408  ?   348.561   24.300  348.789   19.926  225.742   8.0255  226.552   6.5574 -0.8099365 10.36373     ? 
1 1 1   17   20   17 o  100.624   5.8887   71.155   7.6707  ?    60.773   11.997   78.334   9.9763   93.936   9.5219  107.312   6.9310 -13.37614 11.77734     ? 
1 1 1   17   20   18 o   97.138   6.3977   64.991   8.3186  ?    67.130   11.534   62.672   12.009   98.898   8.6951   95.378   9.3870 3.520096 12.79533     ? 
1 1 1   17   20   19 o   57.960   7.0571   23.782   5.3080  ?    19.671   7.4615   27.993   7.5525   52.172   11.009   63.747   8.8329 -11.57510 14.11417     ? 
1 1 1   17   20   20 o   54.525   10.202   19.586   6.3926  ?    27.559   14.465   17.651   7.1263   59.803   17.146   49.246   11.059 10.55715 20.40336     ? 
1 1 1   17   20   21 o  125.450   6.5955  116.409   10.070  ?    90.482   17.219  129.884   12.414  113.063   11.354  137.836   6.7145 -24.77281 13.19103     ? 
1 1 1   17   20   22 o  114.002   9.0368   99.989   11.729  ?    79.235   22.220  108.006   13.809  102.961   16.089  125.043   8.2335 -22.08272 18.07369     ? 
1 1 1   17   20   23 o   23.654   7.1900   0.7624   3.0645  ?    1.0421   7.9472   0.7135   3.3214   28.267   12.012   19.040   7.9057 9.226831 14.38004     ? 
1 1 1   17   20   24 o   18.309   6.0637  -5.5393   3.0110  ?    0.0890   6.3004  -7.2052   3.4277   24.538   10.567   12.080   5.9514 12.45882 12.12748     ? 
1 1 1   17   20   25 o   48.535   8.1178   18.490   5.3004  ?    12.193   8.7444   22.148   6.6641   40.864   13.618   56.206   8.8397 -15.34176 16.23551     ? 
1 1 1   17   20   26 o   46.596   7.8604   16.236   4.8409  ?    15.478   7.0808   16.901   6.6332   45.409   11.587   47.784   10.624 -2.374294 15.72085     ? 
1 1 1   17   20   27 o   50.184   7.6857   18.174   5.1978  ?    26.022   7.6958   11.591   7.0483   60.749   9.4447   39.619   12.128 21.13020 15.37139     ? 
1 1 1   17   20   28 o   33.886   8.1969   7.9014   4.4657  ?    8.7095   6.6625   7.2421   6.0176   35.155   11.887   32.617   11.290 2.538925 16.39373     ? 
1 1 1   17   20   29 o  102.908   5.5331   74.741   7.5413  ?    61.987   10.704   87.309   10.626   93.719   8.5155  112.097   7.0674 -18.37810 11.06628     ? 
1 1 1   17   20   30 o   50.366   8.4664   20.742   5.9752  ?    11.060   9.5366   27.000   7.6666   39.229   14.155   61.503   9.2935 -22.27418 16.93287     ? 
1 1 1   17   20   31 f   86.467   6.0774   52.974   7.0476  ?    54.038   10.035   51.939   9.9000   87.339   8.5662   85.595   8.6231 1.743599 12.15472     ? 
1 1 1   17   20   32 o   65.796   9.3488   35.685   7.9423  ?    26.130   12.076   42.969   10.544   55.268   15.605   76.324   10.299 -21.05622 18.69760     ? 
1 1 1   17   20   33 o   36.368   8.9170   10.187   5.3200  ?    9.4231   7.6074   10.917   7.4426   35.407   12.657   37.328   12.564 -1.920273 17.83397     ? 
1 1 1   17   20   34 o   59.236   8.4508   26.693   6.5499  ?    20.085   8.4850   36.438   10.303   49.464   12.718   69.008   11.132 -19.54383 16.90164     ? 
1 1 1   17   20   35 o   89.597   6.1798   59.371   7.3977  ?    57.237   10.797   61.260   10.157   87.649   9.1836   91.544   8.2717 -3.895241 12.35957     ? 
1 1 1   17   20   36 o   47.883   8.5350   19.641   5.7435  ?    12.547   8.4650   25.692   7.8186   38.613   13.389   57.153   10.589 -18.54072 17.07000     ? 
1 1 1   17   20   37 o   39.647   8.7850   14.936   6.2595  ?    1.7075   11.096   21.110   7.5808   29.324   13.246   49.969   11.543 -20.64420 17.56994     ? 
1 1 1   17   21    0 o   75.788   7.6614   39.966   7.6056  ?    39.966   7.6056   0.0000   0.0000   75.788   7.6614   75.788   7.6614 0.000000 0.000000     ? 
1 1 1   17   21    1 o  193.447   5.8094  245.967   14.117  ?   229.994   16.952  282.108   25.499  184.075   6.8659  202.819   9.3732 -18.74406 11.61886     ? 
1 1 1   17   21    2 o  102.998   5.9439   72.443   8.2115  ?    72.692   11.617   72.195   11.608  103.177   8.3946  102.819   8.4172 0.3581085 11.88772     ? 
1 1 1   17   21    3 o   43.140   8.3953   13.353   5.0199  ?    12.392   7.1559   14.285   7.0440   41.717   12.089   44.563   11.653 -2.845634 16.79056     ? 
1 1 1   17   21    4 o   72.545   6.7426   36.358   6.3536  ?    37.111   8.0930   35.148   10.258   73.751   8.1812   71.339   10.720 2.412155 13.48511     ? 
1 1 1   17   21    5 o  102.723   6.2735   71.741   8.5806  ?    68.518   11.365   76.013   13.086  100.151   8.4603  105.296   9.2656 -5.144318 12.54702     ? 
1 1 1   17   21    6 f  117.556   6.4045   94.337   10.073  ?    90.270   13.672   99.165   14.898  114.843   8.8757  120.268   9.2355 -5.425156 12.80905     ? 
1 1 1   17   21    7 o  169.518   7.3225  197.098   16.488  ?   190.715   21.710  205.799   25.347  166.572   9.7168  172.465   10.957 -5.893417 14.64507     ? 
1 1 1   17   21    8 o  102.063   9.8322   82.294   9.7860  ?    87.730   10.997   61.609   21.451  113.578   7.2186   90.548   18.292 23.03032 19.66449     ? 
1 1 1   17   21    9 o   84.836   6.7881   50.403   7.5479  ?    55.056   9.9940   44.225   11.516   89.745   8.3024   79.927   10.742 9.818115 13.57622     ? 
1 1 1   17   21   10 o   65.475   7.1493   28.922   6.1628  ?    26.205   7.8612   33.256   9.9270   61.692   9.5003   69.259   10.686 -7.567062 14.29853     ? 
1 1 1   17   21   11 o   37.858   10.254   7.1422   5.9490  ?    6.7229   6.5594   9.0858   14.123   33.020   11.758   42.696   16.804 -9.675465 20.50896     ? 
1 1 1   17   21   12 o  174.533   7.7804  204.132   15.900  ?   196.117   18.305  228.773   32.095  169.291   8.0612  179.775   13.310 -10.48398 15.56083     ? 
1 1 1   17   21   13 o  118.630   9.2202  102.742   13.306  ?   108.668   16.104   89.989   23.623  125.562   9.5618  111.698   15.768 13.86440 18.44033     ? 
1 1 1   17   21   14 o   93.704   8.9753   60.297   11.281  ?    60.297   11.281   0.0000   0.0000   93.704   8.9753  ?   ?       ?      ?     ? 
1 1 1   17   21   15 o  104.219   6.1192   74.511   8.5529  ?    75.773   12.206   73.293   11.988  105.085   8.6599  103.354   8.6478 1.731026 12.23834     ? 
1 1 1   17   21   16 o   32.135   7.5705   6.7823   3.4983  ?    6.2654   7.0612   6.9505   4.0272   32.876   12.131   31.393   9.0607 1.483906 15.14096     ? 
1 1 1   17   21   17 o   76.589   6.3171   41.754   6.0447  ?    36.800   10.298   44.357   7.4660   72.569   10.580   80.609   6.9053 -8.040077 12.63419     ? 
1 1 1   17   21   18 o   89.153   9.9963   64.086   7.5644  ?    50.373   20.025   66.368   8.1697   79.598   19.016   98.708   6.1706 -19.10928 19.99257     ? 
1 1 1   17   21   19 o  172.363   5.1646  204.350   11.800  ?   200.814   18.025  207.002   15.610  170.737   7.8709  173.988   6.6888 -3.251221 10.32916     ? 
1 1 1   17   21   20 o  171.096   5.7185  202.284   13.104  ?   192.933   18.706  211.296   18.364  167.049   8.3485  175.142   7.8172 -8.092758 11.43705     ? 
1 1 1   17   21   21 o   55.210   8.7693   21.648   5.8168  ?    25.034   11.095   20.364   6.8309   57.297   14.441   53.124   9.9522 4.172737 17.53864     ? 
1 1 1   17   21   22 o   69.872   7.6940   39.005   6.3303  ?    20.703   9.6330   52.916   8.3983   52.095   13.629   87.648   7.1437 -35.55347 15.38799     ? 
1 1 1   17   21   23 o   28.722   7.9315   4.1081   4.3755  ?    4.0765   5.7261   4.1526   6.7833   27.974   10.787   29.470   11.631 -1.495928 15.86300     ? 
1 1 1   17   21   24 o   28.800   7.5492   4.9801   3.9445  ?    0.2444   7.3412   6.9022   4.6770   26.348   11.376   31.252   9.9271 -4.903866 15.09832     ? 
1 1 1   17   21   25 o   99.270   5.5325   68.769   7.3248  ?    62.480   10.559   74.604   10.170   94.652   8.3168  103.888   7.2984 -9.235512 11.06508     ? 
1 1 1   17   21   26 o   71.847   6.0526   36.262   5.8148  ?    33.873   8.3398   38.522   8.1118   69.391   8.9604   74.304   8.1392 -4.913155 12.10519     ? 
1 1 1   17   21   27 o   92.530   6.0381   60.209   7.3694  ?    46.882   10.093   75.423   10.785   81.185   9.2691  103.876   7.7405 -22.69019 12.07611     ? 
1 1 1   17   21   28 o   67.196   7.0131   33.219   6.0661  ?    28.587   8.8990   37.240   8.2907   61.797   11.146   72.595   8.5145 -10.79803 14.02618     ? 
1 1 1   17   21   29 o   36.141   8.2571   9.4986   4.8861  ?    4.3607   7.3466   13.574   6.5430   30.047   12.024   42.235   11.320 -12.18755 16.51429     ? 
1 1 1   17   21   30 o   82.321   7.1349   48.075   7.6262  ?    54.533   12.746   44.474   9.5178   85.854   11.068   78.787   9.0065 7.067352 14.26970     ? 
1 1 1   17   21   31 o   19.377   6.3686  -8.7848   4.0278  ?    1.8524   6.6000 -15.0973   5.0843   25.937   10.980   12.818   6.4549 13.11990 12.73713     ? 
1 1 1   17   21   32 o   59.973   8.9756   29.156   7.1687  ?    20.628   10.131   37.710   10.145   49.200   14.420   70.746   10.692 -21.54599 17.95116     ? 
1 1 1   17   21   33 o   61.469   8.0074   30.000   6.2527  ?    28.057   9.9359   31.274   8.0457   58.014   13.081   64.925   9.2391 -6.911335 16.01485     ? 
1 1 1   17   21   34 o   41.618   9.2165   15.332   6.4235  ?    20.880   8.0541   5.6335   10.648   50.392   12.074   32.844   13.928 17.54828 18.43294     ? 
1 1 1   17   21   35 o   34.779   9.1848   8.0192   5.9076  ?    2.9631   7.5654   15.919   9.4567   27.479   11.699   42.080   14.162 -14.60149 18.36959     ? 
1 1 1   17   21   36 o   25.352   7.8224   1.8062   4.9889  ?    2.1049   7.4882   1.5677   6.6899   26.046   11.365   24.657   10.751 1.389229 15.64488     ? 
1 1 1   17   22    0 o  146.473   10.416  148.331   20.225  ?    0.0000   0.0000  148.331   20.225  146.473   10.416  146.473   10.416 -0.000000 0.000000     ? 
1 1 1   17   22    1 o  110.526   6.2444   77.776   8.4954  ?    69.599   9.9664   99.509   16.248  101.058   7.3526  119.994   10.095 -18.93616 12.48876     ? 
1 1 1   17   22    2 o  159.363   5.5912  173.630   11.940  ?   165.015   16.878  182.259   16.893  155.331   8.1011  163.395   7.7082 -8.064545 11.18234     ? 
1 1 1   17   22    3 o   87.770   10.294   56.105   11.300  ?    54.179   18.642   57.223   14.207   85.040   16.938   90.500   11.704 -5.460175 20.58851     ? 
1 1 1   17   22    4 o   55.995   7.8231   22.413   5.5870  ?    22.014   7.2568   22.994   8.7548   55.638   10.096   56.352   11.953 -0.7138481 15.64622     ? 
1 1 1   17   22    5 o  178.078   5.6542  212.958   12.995  ?   202.970   16.135  231.396   21.922  172.664   6.9669  183.492   8.9073 -10.82771 11.30832     ? 
1 1 1   17   22    6 o  214.557   6.1686  314.364   17.605  ?   303.238   23.270  329.255   26.921  210.409   8.2454  218.705   9.1773 -8.296082 12.33727     ? 
1 1 1   17   22    7 o   70.037   6.6428   32.633   6.1314  ?    26.770   7.8766   41.650   9.7678   62.324   9.4223   77.751   9.3662 -15.42760 13.28558     ? 
1 1 1   17   22    8 o  161.188   8.0915  182.158   15.153  ?   183.241   17.569  179.012   29.936  163.708   8.0013  158.667   14.067 5.041199 16.18302     ? 
1 1 1   17   22    9 o   30.712   8.1738   5.0016   4.6003  ?    6.0123   6.3754   3.9038   6.6447   31.879   11.562   29.546   11.557 2.332497 16.34769     ? 
1 1 1   17   22   10 o  108.158   7.7129   79.565   10.406  ?    76.765   12.502   85.880   18.774  105.769   8.8121  110.548   12.661 -4.778770 15.42586     ? 
1 1 1   17   22   11 o   83.884   9.0016   51.846   8.9759  ?    54.835   10.919   45.616   15.762   89.288   9.1175   78.480   15.524 10.80833 18.00325     ? 
1 1 1   17   22   12 o   92.516   8.1092   60.513   9.3337  ?    61.691   11.351   58.055   16.401   94.674   8.9388   90.358   13.533 4.315552 16.21842     ? 
1 1 1   17   22   13 o  144.465   7.3319  139.525   12.994  ?   131.433   15.336  160.123   24.469  138.313   8.2663  150.618   12.112 -12.30484 14.66384     ? 
1 1 1   17   22   14 o   78.515   7.6799   41.366   7.4254  ?    38.705   8.7793   48.053   13.917   74.873   8.7420   82.158   12.629 -7.284515 15.35984     ? 
1 1 1   17   22   15 o  126.801   6.3641  111.596   10.674  ?   112.273   14.018  110.662   16.466  127.616   8.1894  125.987   9.7438 1.628922 12.72819     ? 
1 1 1   17   22   16 o   58.609   6.2564   22.481   4.5993  ?    27.710   8.4305   20.264   5.4879   62.919   9.9896   54.298   7.5352 8.621014 12.51284     ? 
1 1 1   17   22   17 f  101.104   7.4176   67.928   7.4905  ?    78.124   18.777   65.999   8.1687  103.837   13.482   98.372   6.1909 5.465675 14.83517     ? 
1 1 1   17   22   18 o   60.236   10.647   31.595   5.9428  ?    16.325   20.586   32.983   6.2071   51.042   20.224   69.429   6.6653 -18.38752 21.29418     ? 
1 1 1   17   22   19 o  146.165   5.3241  148.290   10.267  ?   141.563   15.801  153.205   13.507  142.876   8.2453  149.455   6.7378 -6.578659 10.64811     ? 
1 1 1   17   22   20 o   60.343   7.3108   25.899   5.6989  ?    19.910   7.6564   33.340   8.5338   51.791   11.336   68.894   9.2350 -17.10289 14.62167     ? 
1 1 1   17   22   21 o   82.847   5.6784   47.825   6.2982  ?    47.066   9.1426   48.510   8.6887   82.117   8.3007   83.576   7.7508 -1.459648 11.35680     ? 
1 1 1   17   22   22 o   53.832   8.4942   22.013   5.6670  ?    19.846   10.351   22.940   6.7721   50.490   14.513   57.173   8.8309 -6.682941 16.98839     ? 
1 1 1   17   22   23 f   69.892   6.1626   34.233   5.7521  ?    33.736   8.4973   34.652   7.8150   69.276   9.1448   70.508   8.2635 -1.232239 12.32526     ? 
1 1 1   17   22   24 o   65.056   7.8449   31.495   6.5198  ?    34.739   8.6660   27.264   9.8969   70.167   9.2080   59.945   12.704 10.22165 15.68970     ? 
1 1 1   17   22   25 o   77.384   6.2521   41.877   6.4506  ?    48.309   9.7226   36.819   8.6213   82.663   8.7689   72.105   8.9142 10.55832 12.50428     ? 
1 1 1   17   22   26 o   67.986   8.2732   34.471   7.3573  ?    30.947   10.247   38.222   10.571   63.581   12.461   72.392   10.887 -8.811749 16.54643     ? 
1 1 1   17   22   27 o   53.760   8.9320   22.867   6.4352  ?    16.721   9.3765   28.340   8.8480   46.029   13.967   61.491   11.138 -15.46195 17.86395     ? 
1 1 1   17   22   28 o   37.095   9.2978   9.8927   5.8398  ?    8.0553   8.3176   11.679   8.2010   34.917   13.110   39.274   13.189 -4.356972 18.59567     ? 
1 1 1   17   22   29 o   99.407   7.0228   72.861   9.3462  ?    68.024   13.196   77.731   13.239   95.783   10.271  103.031   9.5801 -7.248009 14.04552     ? 
1 1 1   17   22   30 o  108.864   6.9084   87.674   10.005  ?    86.955   15.056   88.241   13.389  107.775   10.416  109.953   9.0785 -2.178413 13.81675     ? 
1 1 1   17   22   31 f   99.946   6.2219   72.340   8.2963  ?    66.982   11.056   79.247   12.552   95.938   8.5915  103.954   9.0020 -8.016495 12.44387     ? 
1 1 1   17   22   32 o   29.233   8.1191   4.2045   5.0937  ?    9.5119   6.9741  -1.8641   7.4575   34.728   12.146   23.737   10.777 10.99034 16.23825     ? 
1 1 1   17   22   33 o   39.408   9.6458   13.147   6.3490  ?    9.8915   9.2361   16.064   8.7419   35.747   13.722   43.069   13.560 -7.322258 19.29164     ? 
1 1 1   17   22   34 o   53.890   8.9949   24.669   6.3749  ?    19.917   8.3293   31.388   9.9049   47.474   12.792   60.307   12.649 -12.83385 17.98980     ? 
1 1 1   17   23    1 o   96.641   12.965   70.147   16.403  ?    61.312   23.221   78.946   23.175   89.013   19.944  104.270   16.570 -15.25700 25.92932     ? 
1 1 1   17   23    2 o  135.385   9.6130  135.816   15.391  ?   144.346   18.341  115.507   28.302  144.768   9.4454  126.002   16.746 18.76569 19.22598     ? 
1 1 1   17   23    3 o   62.136   8.5338   27.915   6.9142  ?    21.338   9.8538   34.293   9.7041   53.889   13.625   70.383   10.279 -16.49424 17.06755     ? 
1 1 1   17   23    4 o   89.090   8.5105   57.003   9.7427  ?    49.888   15.597   61.556   12.476   83.784   13.879   94.396   9.8539 -10.61149 17.02102     ? 
1 1 1   17   23    5 o   66.209   8.9291   33.094   7.2989  ?    37.031   9.1150   26.058   12.185   73.318   9.2688   59.100   15.264 14.21735 17.85815     ? 
1 1 1   17   23    6 o   31.595   7.9521   6.1091   4.2805  ?    7.3939   5.8592   4.6385   6.2686   33.317   11.148   29.872   11.343 3.444355 15.90420     ? 
1 1 1   17   23    7 o   63.468   10.601   29.805   8.9819  ?    38.590   13.221   22.274   12.240   72.375   14.126   54.561   15.810 17.81403 21.20163     ? 
1 1 1   17   23    8 o   92.717   7.0844   55.662   8.1044  ?    49.984   9.5324   70.469   15.394   85.270   8.3345  100.163   11.458 -14.89250 14.16875     ? 
1 1 1   17   23    9 o   57.259   10.278   23.475   7.6033  ?    23.475   7.6033   0.0000   0.0000   57.259   10.278  ?   ?       ?      ?     ? 
1 1 1   17   23   10 o   81.195   7.0348   41.360   7.1564  ?    33.934   8.4698   59.894   13.380   70.008   9.0199   92.383   10.798 -22.37499 14.06957     ? 
1 1 1   17   23   11 o   41.332   8.6075   12.480   5.1488  ?    14.434   7.0610   10.261   7.5241   44.334   11.703   38.330   12.625 6.003723 17.21495     ? 
1 1 1   17   23   12 o   78.308   6.9968   43.007   7.2913  ?    44.029   9.8006   41.740   10.912   79.576   9.1822   77.041   10.560 2.534958 13.99351     ? 
1 1 1   17   23   13 o  118.150   6.3240   95.538   9.9401  ?    86.225   13.077  108.283   15.298  111.519   8.7424  124.782   9.1402 -13.26322 12.64799     ? 
1 1 1   17   23   14 f   59.953   9.3518   27.176   7.3341  ?    22.436   10.701   31.376   10.072   54.382   14.431   65.523   11.898 -11.14115 18.70365     ? 
1 1 1   17   23   15 o   93.465   6.8420   60.733   8.5347  ?    52.992   11.612   69.829   12.587   86.912   9.9607  100.018   9.3827 -13.10526 13.68393     ? 
1 1 1   17   23   16 o   97.837   6.9881   67.385   9.1183  ?    67.639   12.286   67.074   13.605   98.297   9.3186   97.378   10.416 0.9194107 13.97616     ? 
1 1 1   17   23   17 o   99.857   6.5062   70.517   8.6355  ?    61.767   12.438   78.661   11.999   93.468   9.9209  106.246   8.4199 -12.77734 13.01232     ? 
1 1 1   17   23   18 o   70.745   7.8476   31.611   5.7741  ?    45.210   13.803   28.727   6.3570   77.056   13.865   64.434   7.3555 12.62185 15.69515     ? 
1 1 1   17   23   19 o   36.781   8.4418   8.9735   4.2330  ?    11.498   8.7298   8.1976   4.8400   39.927   13.606   33.634   9.9963 6.292217 16.88358     ? 
1 1 1   17   23   20 o   96.910   5.8858   66.007   7.5518  ?    69.167   10.075   61.954   11.409   99.924   7.5169   93.896   9.0590 6.028145 11.77157     ? 
1 1 1   17   23   21 o   60.802   7.4563   29.425   5.5820  ?    13.181   8.1526   43.761   7.6587   42.012   13.074   79.592   7.1740 -37.58038 14.91255     ? 
1 1 1   17   23   22 o   32.753   8.0686   6.9382   4.3065  ?    9.3878   6.8053   5.3020   5.5618   36.154   12.012   29.351   10.776 6.803284 16.13714     ? 
1 1 1   17   23   23 o   79.946   7.0318   45.718   7.0991  ?    46.425   12.284   45.363   8.6987   79.503   11.520   80.389   8.0674 -0.8861237 14.06364     ? 
1 1 1   17   23   24 o   72.545   7.4627   38.331   7.2258  ?    41.840   10.135   34.703   10.305   76.262   9.9078   68.828   11.163 7.433266 14.92535     ? 
1 1 1   17   23   25 o  105.726   6.9258   80.399   9.8082  ?    85.296   13.924   75.576   13.818  109.124   9.5131  102.327   10.068 6.796265 13.85150     ? 
1 1 1   17   23   26 o   68.079   8.4490   38.111   6.9991  ?    23.447   10.953   48.232   9.0992   53.575   14.767   82.583   8.2147 -29.00768 16.89805     ? 
1 1 1   17   23   27 o   59.753   8.3898   26.614   6.5387  ?    35.591   10.336   20.624   8.4429   68.706   11.216   50.801   12.481 17.90489 16.77962     ? 
1 1 1   17   23   28 o   63.433   7.1370   29.766   6.0243  ?    31.340   9.1903   28.581   7.9772   64.564   10.612   62.302   9.5460 2.262291 14.27404     ? 
1 1 1   17   23   29 o   33.225   8.3683   8.0227   4.6472  ?    9.1785   7.2062   7.1997   6.0806   34.827   12.333   31.623   11.315 3.203407 16.73663     ? 
1 1 1   17   23   30 o   27.963   7.6927   3.5919   4.8280  ?   -6.2472   8.1537   8.9040   5.9911   22.179   10.471   33.748   11.273 -11.56898 15.38541     ? 
1 1 1   17   23   31 o   30.636   8.2139   6.2793   4.6716  ?    8.4750   6.9023   4.4231   6.3461   33.343   12.040   27.929   11.176 5.413637 16.42772     ? 
1 1 1   17   23   32 o   30.940   8.3384   6.5679   4.9543  ?    3.2783   6.9316   10.004   7.0838   26.976   11.327   34.903   12.240 -7.926395 16.67671     ? 
1 1 1   17   23   33 o   33.657   8.5616   9.6007   4.9310  ?    10.109   6.5545   8.9378   7.4848   34.416   11.789   32.899   12.418 1.516682 17.12319     ? 
1 1 1   17   24    0 o   59.811   18.526   31.276   13.014  ?    31.276   13.014   0.0000   0.0000   59.811   18.526   59.811   18.526 0.000000 0.000000     ? 
1 1 1   17   24    1 o  115.454   8.0449   94.152   12.453  ?    97.896   17.718   90.497   17.506  117.806   11.213  113.102   11.539 4.703804 16.08988     ? 
1 1 1   17   24    2 o  114.434   8.0195   92.701   12.279  ?    87.219   17.565   97.941   17.173  110.872   11.811  117.995   10.851 -7.123230 16.03894     ? 
1 1 1   17   24    3 o   94.075   6.0885   61.290   7.6693  ?    57.794   10.916   64.697   10.777   91.321   8.9118   96.829   8.2983 -5.507378 12.17706     ? 
1 1 1   17   24    4 o   69.144   6.6932   32.973   6.1674  ?    36.069   9.3940   30.627   8.1762   71.894   9.7416   66.394   9.1813 5.500488 13.38639     ? 
1 1 1   17   24    5 o   69.314   6.8830   33.379   6.3576  ?    28.485   8.6993   38.989   9.3141   63.761   10.172   74.866   9.2754 -11.10573 13.76593     ? 
1 1 1   17   24    6 o   55.531   8.0280   22.431   5.7548  ?    21.464   7.7411   23.625   8.6043   54.288   11.008   56.773   11.689 -2.484543 16.05590     ? 
1 1 1   17   24    7 o  103.439   7.4942   76.936   10.137  ?    64.234   15.205   87.101   13.601   94.924   11.942  111.954   9.0577 -17.02940 14.98831     ? 
1 1 1   17   24    8 o   46.229   8.2232   15.260   5.3480  ?    8.5309   7.2411   23.335   7.9325   35.742   12.384   56.715   10.823 -20.97259 16.44631     ? 
1 1 1   17   24    9 o   40.667   9.9109   11.907   6.6787  ?    15.179   7.6375   1.2744   13.768   45.296   12.268   36.038   15.569 9.257881 19.82180     ? 
1 1 1   17   24   10 o   33.900   8.7626   7.0485   5.1874  ?    7.5604   7.5330   6.5869   7.1538   34.691   12.570   33.109   12.211 1.581596 17.52516     ? 
1 1 1   17   24   11 o  101.273   6.6804   71.094   8.9668  ?    57.321   12.150   87.566   13.288   90.328   10.029  112.217   8.8281 -21.88986 13.36078     ? 
1 1 1   17   24   12 o  151.394   6.3985  160.421   12.876  ?   162.963   17.199  157.180   19.423  153.196   8.3699  149.593   9.6802 3.603378 12.79693     ? 
1 1 1   17   24   13 o   40.426   8.6577   11.108   5.7466  ?    19.400   8.1271   2.8167   8.1266   50.883   12.087   29.969   12.399 20.91404 17.31538     ? 
1 1 1   17   24   14 o  120.466   6.1416   99.307   9.6813  ?    91.964   12.229  111.637   15.846  115.050   7.9246  125.883   9.3850 -10.83280 12.28322     ? 
1 1 1   17   24   15 f   40.703   8.5601   11.290   5.2847  ?    5.8099   6.9625   18.738   8.1169   31.628   11.968   49.777   12.242 -18.14927 17.12015     ? 
1 1 1   17   24   16 o   62.891   8.1628   30.195   6.4370  ?    34.007   8.2775   24.361   10.239   69.592   8.8678   56.190   13.707 13.40253 16.32563     ? 
1 1 1   17   24   17 o   69.412   7.4541   33.969   6.7960  ?    32.328   8.6876   36.557   10.909   67.648   9.5746   71.177   11.427 -3.528343 14.90811     ? 
1 1 1   17   24   18 o  108.968   7.7128   87.455   10.467  ?    77.822   17.878   92.478   12.910  102.822   12.963  115.115   8.3616 -12.29264 15.42566     ? 
1 1 1   17   24   19 o  100.828   5.6335   69.703   7.0426  ?    74.030   12.791   67.821   8.4366  102.329   9.3190   99.327   6.3325 3.001938 11.26694     ? 
1 1 1   17   24   20 o  108.954   6.3787   83.806   9.2847  ?    87.609   13.870   80.717   12.498  110.991   9.3165  106.917   8.7152 4.073990 12.75745     ? 
1 1 1   17   24   21 o  101.686   5.6211   72.686   7.6319  ?    71.039   11.257   74.087   10.383  100.379   8.3606  102.993   7.5158 -2.614105 11.24221     ? 
1 1 1   17   24   22 o   40.400   8.9131   12.129   5.2006  ?    13.706   8.6694   11.242   6.5000   42.193   13.528   38.607   11.610 3.586079 17.82627     ? 
1 1 1   17   24   23 o   49.096   9.9957   19.235   6.9128  ?    19.455   9.2021   18.949   10.473   49.638   13.475   48.553   14.767 1.084789 19.99145     ? 
1 1 1   17   24   24 o   33.118   9.1662   6.5935   5.6549  ?    3.5442   10.820   7.7394   6.6330   32.938   14.007   33.298   11.828 -0.3596382 18.33242     ? 
1 1 1   17   24   25 o   88.631   7.1382   58.031   8.4800  ?    55.424   11.755   60.860   12.245   86.532   10.128   90.731   10.062 -4.199188 14.27642     ? 
1 1 1   17   24   26 o   30.532   6.9114   6.3784   4.0335  ?   -3.9989   6.8697   11.838   4.9828   21.638   10.014   39.426   9.5282 -17.78813 13.82275     ? 
1 1 1   17   24   27 o   74.257   6.6082   41.065   6.4658  ?    37.013   9.7331   44.267   8.6504   70.197   10.337   78.317   8.2348 -8.119850 13.21637     ? 
1 1 1   17   24   28 o   25.876   6.9392   2.2324   4.0617  ?   -6.6632   6.3510   8.3888   5.2835   18.867   9.0026   32.885   10.562 -14.01824 13.87837     ? 
1 1 1   17   24   29 o   70.673   7.9868   39.751   7.2504  ?    34.788   10.710   43.949   9.8510   64.864   12.765   76.481   9.6029 -11.61614 15.97353     ? 
1 1 1   17   24   30 o   29.863   8.3676   5.8200   5.0262  ?    2.2257   8.7479   7.5913   6.1410   28.163   12.287   31.562   11.362 -3.399830 16.73521     ? 
1 1 1   17   24   31 o   27.241   7.0221   3.2740   4.2047  ?   -6.0710   6.3209   10.692   5.6314   18.744   8.9543   35.738   10.819 -16.99425 14.04413     ? 
1 1 1   17   25    0 o   51.310   22.451   27.583   16.099  ?    0.0000   0.0000   27.583   16.099   51.310   22.451   51.310   22.451 -0.000000 0.000000     ? 
1 1 1   17   25    1 o   57.184   12.998   25.703   11.401  ?    29.556   16.115   21.841   16.133   60.836   18.277   53.531   18.488 7.304192 25.99674     ? 
1 1 1   17   25    2 o   69.878   13.099   39.416   12.540  ?    34.688   17.695   44.187   17.773   65.358   19.029   74.398   18.005 -9.039352 26.19736     ? 
1 1 1   17   25    3 o   85.470   9.8221   51.867   9.8529  ?    49.016   11.543   59.520   18.913   83.391   10.320   87.550   16.715 -4.159325 19.64421     ? 
1 1 1   17   25    4 f  100.220   7.0064   70.755   9.3875  ?    64.980   13.352   76.400   13.201   95.945   10.375  104.494   9.4189 -8.549812 14.01278     ? 
1 1 1   17   25    5 o  103.581   6.8737   75.328   9.5329  ?    81.410   13.655   69.545   13.314  107.790   9.4449   99.373   9.9891 8.416100 13.74731     ? 
1 1 1   17   25    6 o  118.427   6.3978   96.960   10.106  ?    86.661   13.488  110.140   15.259  111.346   9.0314  125.508   9.0643 -14.16196 12.79564     ? 
1 1 1   17   25    7 o   77.248   7.0985   41.920   7.3302  ?    37.884   9.9462   46.718   10.845   73.166   10.135   81.330   9.9416 -8.164253 14.19696     ? 
1 1 1   17   25    8 o   81.387   10.848   53.735   10.116  ?    44.300   19.170   57.377   11.909   72.682   19.329   90.092   9.8550 -17.40945 21.69615     ? 
1 1 1   17   25    9 o   61.137   10.464   28.437   7.2694  ?    28.394   8.0980   28.613   16.496   63.436   9.5174   58.837   18.639 4.598869 20.92825     ? 
1 1 1   17   25   10 o   25.493   7.0786   1.6751   3.8063  ?   -2.2968   5.1948   6.2795   5.5932   20.074   9.0659   30.911   10.874 -10.83723 14.15726     ? 
1 1 1   17   25   11 o  137.876   6.0905  133.137   10.865  ?   133.164   13.700  133.092   17.838  138.682   7.3651  137.071   9.7021 1.611130 12.18100     ? 
1 1 1   17   25   12 o   85.039   6.6799   50.678   7.4642  ?    49.105   9.5808   53.109   11.906   83.771   8.5268   86.307   10.285 -2.536026 13.35983     ? 
1 1 1   17   25   13 o   69.390   7.9086   35.461   6.9745  ?    37.188   9.0494   32.934   10.946   72.660   9.2854   66.121   12.805 6.539116 15.81720     ? 
1 1 1   17   25   14 o   93.003   6.9225   61.187   8.5589  ?    61.015   11.382   61.411   12.984   93.181   9.1066   92.825   10.429 0.3552780 13.84502     ? 
1 1 1   17   25   15 o   57.324   8.6192   25.605   6.4101  ?    29.985   8.2702   19.014   10.145   65.151   9.4639   49.498   14.408 15.65311 17.23842     ? 
1 1 1   17   25   16 f   97.487   6.6648   67.679   8.4525  ?    68.649   10.791   66.140   13.597   99.079   8.1200   95.895   10.571 3.183838 13.32968     ? 
1 1 1   17   25   17 o   42.337   9.5627   13.619   6.1251  ?    12.377   8.3568   15.062   9.0035   40.561   13.303   44.112   13.741 -3.551292 19.12550     ? 
1 1 1   17   25   18 o  158.719   6.8415  177.282   14.010  ?   192.797   23.588  168.826   17.414  162.723   10.807  154.715   8.3917 8.007416 13.68293     ? 
1 1 1   17   25   19 o   77.109   7.6384   42.872   7.8553  ?    49.382   11.793   37.680   10.532   82.388   10.672   71.829   10.932 10.55865 15.27683     ? 
1 1 1   17   25   20 o  114.376   6.8030  101.865   9.2471  ?    71.883   15.750  117.636   11.423   98.389   11.935  130.363   6.5328 -31.97449 13.60592     ? 
1 1 1   17   25   21 o   19.609   4.1750   2.7568   1.1870  ?    1.9028   2.0500   3.1875   1.4559   18.053   6.5551   21.165   5.1724 -3.111080 8.350062     ? 
1 1 1   17   25   22 f   95.665   7.1744   73.378   8.1142  ?    49.096   13.539   86.989   10.136   79.807   12.648  111.524   6.7762 -31.71638 14.34872     ? 
1 1 1   17   25   23 o   29.428   7.6737   5.8056   3.9096  ?    4.9252   6.6698   6.2665   4.8256   29.293   11.542   29.564   10.116 -0.2704544 15.34733     ? 
1 1 1   17   25   24 o   69.391   7.8609   40.027   6.4719  ?    24.896   10.160   50.358   8.3956   54.592   13.853   84.190   7.4348 -29.59742 15.72176     ? 
1 1 1   17   25   25 o   42.592   9.5736   13.860   5.5525  ?    18.612   11.083   12.267   6.4158   45.959   15.332   39.225   11.470 6.734623 19.14720     ? 
1 1 1   17   25   26 o   82.831   6.8673   50.587   7.5287  ?    45.153   9.7300   58.693   11.885   77.757   9.3293   87.905   10.080 -10.14821 13.73451     ? 
1 1 1   17   25   27 o   44.613   6.7508   15.820   4.9776  ?   -0.2468   7.2306   30.293   6.8627   24.612   10.936   64.614   7.9185 -40.00190 13.50159     ? 
1 1 1   17   25   28 o   44.486   7.3612   16.166   4.8705  ?    6.5319   6.9757   25.330   6.8034   30.637   11.880   58.334   8.6952 -27.69670 14.72243     ? 
1 1 1   17   25   29 o   56.489   7.8634   26.484   5.7441  ?    24.562   8.0805   28.446   8.1668   53.972   11.513   59.006   10.714 -5.033535 15.72681     ? 
1 1 1   17   26    0 o   92.625   13.476   63.829   15.709  ?    0.0000   0.0000   63.829   15.709   92.625   13.476   92.625   13.476 -0.000000 0.000000     ? 
1 1 1   17   26    1 o   93.190   8.8690   63.709   11.073  ?    67.530   15.782   60.004   15.541   96.133   12.239   90.246   12.839 5.886757 17.73794     ? 
1 1 1   17   26    2 o   72.654   10.598   41.170   9.9828  ?    40.965   14.301   41.363   13.941   72.315   15.226   72.993   14.747 -0.6777954 21.19662     ? 
1 1 1   17   26    3 o   27.820   8.7714 -12.8505   6.9923  ?    8.1821   11.786 -24.2743   8.6861   38.502   15.288   17.138   8.6045 21.36462 17.54290     ? 
1 1 1   17   26    4 o   55.404   7.7361   22.618   5.5309  ?    23.579   8.1742   21.806   7.5116   56.399   11.200   54.410   10.674 1.989681 15.47211     ? 
1 1 1   17   26    5 o   42.659   8.2721   13.761   4.9239  ?    11.366   7.2798   15.781   6.6852   39.282   12.375   46.037   10.980 -6.755764 16.54426     ? 
1 1 1   17   26    6 o  147.069   6.7502  152.838   13.310  ?   153.702   19.117  152.025   18.543  147.373   9.6712  146.765   9.4196 0.6087189 13.50038     ? 
1 1 1   17   26    7 o   94.447   6.4168   62.050   7.9860  ?    59.366   10.283   66.130   12.677   92.248   8.3105   96.646   9.7794 -4.397614 12.83362     ? 
1 1 1   17   26    8 f  100.300   7.0882   71.599   9.4685  ?    62.085   13.348   81.234   13.433   93.202   10.678  107.399   9.3249 -14.19744 14.17636     ? 
1 1 1   17   26    9 f   58.363   8.1166   25.111   6.0656  ?    24.253   7.9629   26.297   9.3620   57.488   10.721   59.239   12.189 -1.751358 16.23330     ? 
1 1 1   17   26   10 o   74.093   10.153   41.887   8.0351  ?    41.930   9.0358   41.726   17.567   77.351   8.7091   70.834   18.344 6.517258 20.30624     ? 
1 1 1   17   26   11 o  113.117   6.6004   90.481   9.9094  ?    90.621   13.128   90.295   15.108  113.651   8.6119  112.582   10.005 1.068939 13.20078     ? 
1 1 1   17   26   12 o   74.261   7.1094   39.452   6.9391  ?    39.363   8.9792   39.584   10.934   74.635   8.9696   73.886   11.033 0.7488174 14.21879     ? 
1 1 1   17   26   13 o   60.067   8.6218   27.346   6.6257  ?    26.829   8.6468   28.080   10.312   59.914   11.171   60.221   13.136 -0.3072052 17.24360     ? 
1 1 1   17   26   14 o   29.629   8.3571   3.7256   5.1075  ?    0.8575   7.0461   6.9011   7.4141   26.194   11.225   33.065   12.384 -6.871672 16.71425     ? 
1 1 1   17   26   15 o   59.297   8.7621   27.159   6.8657  ?    33.520   9.5546   20.368   9.8722   67.987   10.478   50.608   14.047 17.37881 17.52417     ? 
1 1 1   17   26   16 o  110.275   7.1468   89.578   10.303  ?   102.184   13.897   74.193   15.352  120.138   8.6241  100.411   11.399 19.72691 14.29351     ? 
1 1 1   17   26   17 o   45.087   12.827   11.388   11.322  ?    5.4297   13.758   23.890   19.930   37.298   15.825   52.876   20.190 -15.57808 25.65316     ? 
1 1 1   17   26   18 o   25.065   8.0030  -2.8679   5.1786  ?    1.3217   9.5847  -4.5952   6.1542   29.963   12.967   20.166   9.3827 9.796682 16.00591     ? 
1 1 1   17   26   19 o  147.441   6.4625  155.759   12.725  ?   173.898   19.065  141.185   17.089  155.086   9.1651  139.797   9.1137 15.28976 12.92507     ? 
1 1 1   17   26   20 o   92.657   8.6931   67.176   10.543  ?    69.648   13.762   63.665   16.402   96.320   10.653   88.994   13.741 7.326134 17.38616     ? 
1 1 1   17   26   21 o   30.847   8.8146   5.1300   5.6787  ?    3.3561   8.5145   6.5513   7.6213   29.696   12.516   31.997   12.415 -2.300974 17.62921     ? 
1 1 1   17   26   22 o   77.534   6.4156   45.209   6.4298  ?    36.707   9.7793   51.683   8.5337   69.879   10.434   85.188   7.4685 -15.30870 12.83111     ? 
1 1 1   17   26   23 o   26.451   6.5008   2.2040   3.3479  ?    10.174   5.2654  -3.2047   4.3377   36.004   10.351   16.898   7.8671 19.10564 13.00154     ? 
1 1 1   17   26   24 o   32.792   6.6694   7.5604   3.9210  ?   -1.4559   5.8357   14.981   5.2940   21.371   9.6342   44.213   9.2253 -22.84199 13.33882     ? 
1 1 1   17   26   25 o   71.693   7.6519   41.029   6.7993  ?    35.371   10.835   44.704   8.7326   65.261   12.836   78.124   8.3336 -12.86323 15.30384     ? 
1 1 1   17   26   26 o   56.554   8.7387   26.616   6.3210  ?    29.412   10.148   24.843   8.0798   58.035   13.319   55.074   11.316 2.960770 17.47730     ? 
1 1 1   17   26   27 o   65.978   9.2045   35.636   7.5082  ?    29.218   9.1161   49.172   13.239   58.367   12.044   73.589   13.922 -15.22221 18.40892     ? 
1 1 1   17   27    0 o   45.529   20.254   22.073   13.094  ?    22.073   13.094   0.0000   0.0000   45.529   20.254   45.529   20.254 0.000000 0.000000     ? 
1 1 1   17   27    1 o   36.798   10.071   5.2382   7.8838  ?    15.527   11.161  -5.0084   11.138   45.200   15.385   28.397   12.999 16.80239 20.14103     ? 
1 1 1   17   27    2 o   74.366   12.093   43.887   11.565  ?    38.672   14.666   52.459   18.804   69.316   16.085   79.416   18.061 -10.10030 24.18507     ? 
1 1 1   17   27    3 o   77.029   10.233   46.295   10.214  ?    34.728   14.415   57.957   14.475   65.268   16.467   88.790   12.154 -23.52243 20.46699     ? 
1 1 1   17   27    4 o  100.333   8.7991   74.444   11.672  ?    90.213   16.869   59.961   16.166  111.359   11.294   89.307   13.496 22.05212 17.59814     ? 
1 1 1   17   27    5 o  135.877   5.8970  129.853   10.732  ?   124.893   15.376  134.565   14.986  133.141   8.6099  138.613   8.0602 -5.472260 11.79396     ? 
1 1 1   17   27    6 o   48.279   8.3815   17.589   5.4511  ?    22.397   8.0034   13.429   7.4448   54.584   11.304   41.975   12.378 12.60962 16.76301     ? 
1 1 1   17   27    7 o   60.902   8.3244   27.943   6.5424  ?    26.792   8.9336   29.275   9.6079   59.622   11.589   62.183   11.954 -2.561073 16.64890     ? 
1 1 1   17   27    8 o   70.216   9.6332   39.536   8.4296  ?    32.623   13.915   43.543   10.595   62.728   16.366   77.704   10.165 -14.97652 19.26633     ? 
1 1 1   17   27    9 o   66.205   9.8284   34.501   8.3775  ?    32.062   13.478   36.036   10.694   62.371   16.025   70.040   11.384 -7.669693 19.65684     ? 
1 1 1   17   27   10 o   52.049   10.603   21.408   7.0322  ?    21.307   7.9692   21.765   14.947   52.966   11.544   51.132   17.788 1.833485 21.20514     ? 
1 1 1   17   27   11 f   25.659   6.9913  -4.0802   4.6028  ?  -17.3504   6.4447   9.7354   6.5758   14.988   7.5093   36.329   11.795 -21.34089 13.98270     ? 
1 1 1   17   27   12 o   42.209   13.264   4.4155   15.057  ?    2.2752   22.216   6.2341   20.478   41.849   18.838   42.568   18.679 -0.7184639 26.52848     ? 
1 1 1   17   27   13 o  101.778   7.0495   78.630   8.9870  ?    91.591   11.587   59.062   14.238  114.404   7.5510   89.151   11.907 25.25294 14.09907     ? 
1 1 1   17   27   14 o  138.212   6.3253  137.467   11.297  ?   141.096   14.342  131.533   18.339  141.846   7.5380  134.578   10.160 7.268356 12.65063     ? 
1 1 1   17   27   15 o   49.141   9.3605   19.137   6.2497  ?    17.680   8.2051   21.151   9.6454   47.212   12.686   51.071   13.768 -3.858620 18.72108     ? 
1 1 1   17   27   16 o  102.041   6.9717   78.791   9.0670  ?    86.078   11.599   67.344   14.538  109.934   7.8663   94.149   11.513 15.78507 13.94339     ? 
1 1 1   17   27   17 o   70.714   7.8256   37.727   7.3727  ?    36.064   9.8009   39.893   11.190   69.310   10.543   72.117   11.568 -2.806351 15.65118     ? 
1 1 1   17   27   18 o   31.807   8.9007   6.0733   5.6947  ?    3.4952   8.8683   7.8823   7.4287   30.197   12.753   33.416   12.420 -3.219641 17.80137     ? 
1 1 1   17   27   19 f   34.768   8.9276   2.1357   5.5978  ?    20.987   10.858  -4.6891   6.5330   49.006   15.061   20.531   9.5905 28.47491 17.85513     ? 
1 1 1   17   27   20 o   41.002   11.547   11.576   7.5052  ?    9.8001   8.1720   21.143   18.969   35.589   13.063   46.415   19.045 -10.82677 23.09401     ? 
1 1 1   17   27   21 o   33.416   8.9758   7.8472   5.5372  ?    5.6272   7.3037   10.848   8.4914   30.154   12.015   36.677   13.338 -6.523054 17.95153     ? 
1 1 1   17   27   22 o   42.574   10.099   16.041   7.0703  ?    19.748   9.3572   11.107   10.794   47.600   13.832   37.547   14.718 10.05285 20.19744     ? 
1 1 1   17   27   23 o   45.482   7.0274   16.018   4.9429  ?    3.3222   6.8120   30.137   7.1836   27.048   11.284   63.916   8.3792 -36.86849 14.05476     ? 
1 1 1   17   27   24 o   30.700   7.9502   7.2969   4.2754  ?    8.0215   6.2100   6.6439   5.8950   31.701   11.425   29.699   11.059 2.001989 15.90031     ? 
1 1 1   17   28    0 o  110.016   12.073   88.229   17.270  ?    0.0000   0.0000   88.229   17.270  110.016   12.073  110.016   12.073 -0.000000 0.000000     ? 
1 1 1   17   28    1 o   55.820   11.106   25.682   8.8033  ?    30.745   12.416   20.563   12.484   61.570   15.140   50.071   16.251 11.49939 22.21120     ? 
1 1 1   17   28    2 f  146.490   7.6948  156.708   15.110  ?   150.070   21.289  163.446   21.448  143.134   11.089  149.846   10.671 -6.711639 15.38966     ? 
1 1 1   17   28    3 o   59.961   10.983   29.441   8.9066  ?    28.315   12.483   30.608   12.712   58.735   15.586   61.187   15.478 -2.451126 21.96619     ? 
1 1 1   17   28    4 o   99.930   10.117   79.771   12.091  ?   116.825   17.362   44.876   16.848  127.120   10.183   72.740   17.485 54.38020 20.23384     ? 
1 1 1   17   28    5 f  125.666   6.0384  111.696   10.127  ?   126.425   14.556   97.877   14.099  134.025   8.0969  117.307   8.9604 16.71834 12.07681     ? 
1 1 1   17   28    6 o   49.934   8.5799   19.050   5.7092  ?    22.774   8.4278   15.892   7.7613   54.581   11.852   45.286   12.410 9.294636 17.15975     ? 
1 1 1   17   28    7 o   70.009   7.5058   35.426   6.4789  ?    54.845   9.9146   20.953   8.5592   88.060   8.3941   51.959   12.445 36.10074 15.01164     ? 
1 1 1   17   28    8 o   97.088   6.2524   64.414   7.9673  ?    53.536   10.092   82.407   12.980   86.768   8.6718  107.408   9.0095 -20.64027 12.50488     ? 
1 1 1   17   28    9 o   25.678   6.8041  -2.0453   4.1855  ?  -12.4873   5.7368   9.8384   6.1200   15.191   7.5237   36.164   11.339 -20.97360 13.60824     ? 
1 1 1   17   28   10 o   92.619   10.977   76.342   9.8716  ?    80.767   11.062   59.042   21.872  106.863   7.7179   78.376   20.552 28.48743 21.95371     ? 
1 1 1   17   28   11 o  113.344   6.9284   93.885   10.494  ?    88.913   14.121  100.017   15.682  110.259   9.5487  116.430   10.042 -6.171677 13.85682     ? 
1 1 1   17   28   12 o   53.609   9.2445   20.665   6.5027  ?    13.316   7.9187   35.884   11.395   40.648   12.918   66.569   13.228 -25.92119 18.48897     ? 
1 1 1   17   28   13 o   45.211   8.9322   13.762   5.6997  ?    7.2707   6.9047   27.646   10.098   32.318   11.981   58.103   13.251 -25.78478 17.86446     ? 
1 1 1   17   28   14 o   69.991   8.7267   36.374   7.3158  ?    33.171   8.6394   44.490   13.753   67.085   9.6014   72.898   14.575 -5.812675 17.45350     ? 
1 1 1   17   28   15 o   39.601   9.3608   11.846   5.6072  ?    9.6212   6.8858   16.226   9.6604   35.367   12.084   43.834   14.300 -8.466660 18.72153     ? 
1 1 1   17   28   16 o   33.125   8.6351   8.0135   5.1542  ?    9.8846   6.7167   5.3337   8.0384   35.494   11.936   30.756   12.482 4.737711 17.27021     ? 
1 1 1   17   28   17 o   47.602   9.2736   19.678   6.2176  ?    22.522   8.2058   15.845   9.5274   52.566   11.914   42.638   14.215 9.928104 18.54725     ? 
1 1 1   17   28   18 o   17.784   5.9918  -5.8709   3.9481  ?   -4.7852   5.3143  -7.2082   5.8981   17.902   8.4520   17.667   8.4953 0.2344418 11.98355     ? 
1 1 1   17   28   19 o   34.372   9.4748   7.4777   6.6581  ?    13.983   9.5966   1.4399   9.2453   40.338   14.237   28.405   12.505 11.93315 18.94957     ? 
1 1 1   17   28   20 o   38.061   9.9894   12.507   6.8410  ?    14.333   8.2165   8.3825   12.351   40.684   13.183   35.437   15.012 5.247154 19.97888     ? 
1 1 1   17   28   21 o   57.274   9.3890   29.087   7.0703  ?    27.724   9.7999   30.567   10.211   55.810   13.283   58.737   13.273 -2.927532 18.77791     ? 
1 1 1   17   28   22 o   40.844   9.5334   14.897   6.4643  ?    8.1946   8.7994   22.755   9.5280   32.488   13.103   49.201   13.851 -16.71329 19.06687     ? 
1 1 1   17   29    0 o   91.245   13.443   63.956   15.405  ?    0.0000   0.0000   63.956   15.405   91.245   13.443   91.245   13.443 -0.000000 0.000000     ? 
1 1 1   17   29    1 o   58.859   10.582   29.939   9.1448  ?    45.090   13.059   15.357   12.810   74.578   13.554   43.140   16.255 31.43831 21.16442     ? 
1 1 1   17   29    2 o   32.708   10.115   2.2963   8.2595  ?    5.9525   13.116  -0.1065   10.633   35.839   15.335   29.577   13.194 6.261333 20.22954     ? 
1 1 1   17   29    3 o   42.263   11.549   12.589   8.9432  ?    7.8653   10.981   21.894   15.411   35.753   14.559   48.773   17.933 -13.01998 23.09887     ? 
1 1 1   17   29    4 o   26.142   11.900  -2.5801   9.1672  ?   -2.5801   9.1672   0.0000   0.0000   26.142   11.900  ?   ?       ?      ?     ? 
1 1 1   17   29    5 o  123.870   7.6818  114.412   11.761  ?   111.978   14.139  119.879   21.191  124.502   8.4668  123.238   12.820 1.263802 15.36354     ? 
1 1 1   17   29    6 o   83.710   7.8980   51.472   8.5561  ?    46.574   10.603   60.617   14.488   79.198   9.9810   88.222   12.243 -9.024643 15.79600     ? 
1 1 1   17   29    7 o   63.497   10.602   34.861   8.9313  ?    29.933   13.117   39.120   12.195   57.862   16.238   69.132   13.636 -11.27043 21.20420     ? 
1 1 1   17   29    8 o  107.721   7.0290   85.881   10.061  ?    84.484   13.329   87.732   15.338  107.397   9.2531  108.045   10.583 -0.6482468 14.05810     ? 
1 1 1   17   29    9 f   43.556   9.6616   15.505   6.2689  ?    18.535   9.4939   13.163   8.3474   46.849   14.018   40.262   13.300 6.586739 19.32321     ? 
1 1 1   17   29   10 o   37.469   10.492   4.8188   6.2214  ?    1.1123   6.8150   23.358   15.242   25.423   10.969   49.515   17.890 -24.09267 20.98494     ? 
1 1 1   17   29   11 f   35.643   8.6988   9.6811   5.5224  ?    14.496   7.2926   3.2078   8.4557   42.091   12.205   29.194   12.398 12.89671 17.39757     ? 
1 1 1   17   29   12 o   45.496   8.7471   16.305   5.6648  ?    10.250   7.4045   24.851   8.7968   35.885   12.517   55.108   12.221 -19.22327 17.49418     ? 
1 1 1   17   29   13 o   36.071   9.4355   10.067   5.9917  ?    12.282   9.2602   8.4723   7.8584   38.426   13.935   33.715   12.725 4.710907 18.87102     ? 
1 1 1   17   29   14 o   54.424   9.0428   25.633   6.6712  ?    30.046   8.6563   19.178   10.469   62.724   10.289   46.124   14.874 16.60023 18.08553     ? 
1 1 1   17   29   15 o   88.740   7.0076   59.286   8.1107  ?    58.104   10.330   61.186   13.096   88.782   8.6748   88.698   11.008 0.8431244E-01 14.01526     ? 
1 1 1   17   29   16 o   55.565   8.7610   25.462   6.2711  ?    24.094   8.1080   27.498   9.8934   54.484   11.458   56.645   13.256 -2.161140 17.52196     ? 
1 1 1   17   29   17 o   31.223   8.3362   6.2626   5.4886  ?    12.397   7.1484  -2.5474   8.5669   38.017   12.294   24.428   11.262 13.58925 16.67241     ? 
1 1 1   17   29   18 o   26.171   7.8312  -6.5098   5.7013  ?    12.147   8.8197 -19.9018   7.4725   36.770   13.559   15.571   7.8395 21.19941 15.66235     ? 
1 1 1   17   30    0 o   24.812   15.783   4.1815   11.511  ?    4.1815   11.511   0.0000   0.0000   24.812   15.783   24.812   15.783 0.000000 0.000000     ? 
1 1 1   17   30    1 o   17.861   8.8988 -18.6966   8.5056  ?    0.0000   0.0000 -18.6966   8.5056  ?   ?    17.861   8.8988      ?      ?     ? 
1 1 1   17   30    2 o   55.375   16.339   28.863   12.968  ?    0.0000   0.0000   28.863   12.968  ?   ?    55.375   16.339      ?      ?     ? 
1 1 1   17   30    3 o   43.996   15.879   17.644   12.003  ?    0.0000   0.0000   17.644   12.003  ?   ?    43.996   15.879      ?      ?     ? 
1 1 1   17   30    4 o   25.941   12.033  -4.0310   10.004  ?    0.0000   0.0000  -4.0310   10.004  ?   ?    25.941   12.033      ?      ?     ? 
1 1 1   17   30    5 o   27.161   12.461  -2.4633   10.317  ?    0.0000   0.0000  -2.4633   10.317  ?   ?    27.161   12.461      ?      ?     ? 
1 1 1   17   30    6 o   34.966   8.4386   9.7547   4.7642  ?    8.6002   7.2970   10.613   6.2899   33.626   12.343   36.307   11.510 -2.681641 16.87717     ? 
1 1 1   17   30    7 o   66.858   7.8461   35.274   6.7916  ?    33.115   10.116   37.045   9.1637   63.647   12.295   70.070   9.7502 -6.423122 15.69211     ? 
1 1 1   17   30    8 o   79.814   8.0342   52.422   7.7204  ?    33.902   11.400   68.111   10.493   62.895   13.885   96.732   8.0870 -33.83691 16.06845     ? 
1 1 1   17   30    9 o   45.324   9.5082   18.259   6.4890  ?    12.502   10.095   22.312   8.4707   38.745   14.463   51.903   12.347 -13.15839 19.01644     ? 
1 1 1   17   30   10 o   32.471   8.7932   7.1022   6.2791  ?    12.384   6.9237 -17.3673   14.903   38.726   12.048   26.216   12.812 12.50928 17.58641     ? 
1 1 1   17   30   11 o   56.740   8.8668   28.183   6.8200  ?    36.318   9.1900   18.210   10.175   68.883   9.9467   44.596   14.682 24.28683 17.73366     ? 
1 1 1   17   30   12 o   74.707   7.7342   44.382   7.5446  ?    44.380   9.7044   44.384   11.995   76.151   9.5010   73.263   12.207 2.887909 15.46845     ? 
1 1 1   17   30   13 o   65.291   8.5062   35.780   7.1953  ?    35.540   9.5012   36.101   11.018   66.683   10.623   63.900   13.288 2.782772 17.01233     ? 
1 1 1   17   30   14 o   51.920   8.6848   23.214   5.8513  ?    21.857   7.5070   25.314   9.3403   50.953   11.282   52.887   13.207 -1.933983 17.36950     ? 
1 1 1   17   31    0 o   80.495   16.518   55.847   15.760  ?    55.847   15.760   0.0000   0.0000   80.495   16.518   80.495   16.518 0.000000 0.000000     ? 
1 1 1   17   31    1 o   78.822   12.881   63.678   12.970  ?    67.998   21.631   61.254   16.206   76.374   20.630   81.270   15.431 -4.896057 25.76234     ? 
1 1 1   17   31    2 o   49.194   11.517   24.592   9.4512  ?    34.173   13.429   15.187   13.304   58.353   16.449   40.035   16.124 18.31849 23.03415     ? 
1 1 1   17   31    3 o   73.736   11.320   52.639   11.142  ?    43.088   15.836   62.001   15.678   63.646   17.836   83.825   13.944 -20.17865 22.63954     ? 
1 1 1   17   31    4 o   35.635   11.067   4.8749   10.892  ?    20.392   15.860  -8.9745   14.984   43.188   17.531   28.083   13.513 15.10535 22.13443     ? 
1 1 1   17   31    5 o   47.560   12.001   24.790   9.6854  ?    23.703   13.966   25.796   13.443   46.364   17.068   48.756   16.874 -2.391563 24.00105     ? 
1 1 1   17   31    6 o   65.583   10.987   48.940   9.3372  ?    32.487   20.643   53.172   10.469   48.323   19.852   82.842   9.4221 -34.51866 21.97435     ? 
1 1 1   17   31    7 o   42.785   8.4607   16.420   5.2939  ?    11.217   7.8520   20.756   7.1682   35.702   12.849   49.867   11.011 -14.16544 16.92138     ? 
1 1 1   17   31    8 o   49.651   8.6081   22.667   6.2918  ?    12.519   9.4057   30.885   8.4645   36.948   13.927   62.354   10.121 -25.40570 17.21614     ? 
1 1 1   18    0    0 o  394.583   10.518  1050.34   55.466   0.0000  1090.63   79.247  1011.64   77.659  402.053   14.740  387.114   15.008 -0.000000 0.000000  1.00 
1 1 1   18    0    1 o  421.786   7.5733  1197.97   42.782   90.000  1206.52   60.592  1189.46   60.415  423.294   10.688  420.278   10.733 -0.000000 0.000000  1.00 
1 1 1   18    0    2 o  214.123   7.8866  314.060   19.470  180.000  303.951   38.500  317.534   22.569  211.192   13.724  217.053   7.7746 0.000000 0.000000  1.00 
1 1 1   18    0    3 o  200.841   8.2007  286.051   18.632  270.000  298.382   21.630  250.589   36.682  210.389   7.6883  191.293   14.488 -0.000000 0.000000  0.95 
1 1 1   18    0    4 o  248.525   7.9063  419.325   22.747  180.000  414.630   45.123  420.925   26.339  247.050   13.714  250.000   7.8724 0.000000 0.000000  0.71 
1 1 1   18    0    5 o  110.258   8.3474   80.017   10.617  270.000   75.156   12.290   94.312   21.076  104.657   8.9031  115.860   14.123 -0.000000 0.000000  0.70 
1 1 1   18    0    6 o  252.712   7.6722  420.030   22.687  360.000  456.086   45.373  408.011   26.197  259.320   13.121  246.104   7.9549 0.000000 0.000000  1.00 
1 1 1   18    0    7 o   44.434   12.247   19.423   7.2467   90.000   12.753   14.237   21.755   8.4189   36.755   20.141   52.112   13.939 0.000000 0.000000  0.18 
1 1 1   18    0    8 o  168.388   7.9294  194.092   15.345  180.000  195.021   17.780  191.380   30.375  169.872   7.8416  166.904   13.785 -0.000000 0.000000  0.98 
1 1 1   18    0    9 o  330.353   8.2185  739.572   31.509  270.000  731.258   62.508  742.404   36.483  328.545   14.245  332.162   8.2001 0.000000 0.000000  1.00 
1 1 1   18    0   10 o  142.954   8.7073  147.609   13.690  360.000  127.330   27.121  154.543   15.859  134.827   15.533  151.082   7.8747 0.000000 0.000000  0.91 
1 1 1   18    0   11 o   24.898   10.742   3.7294   6.6393  ?   -0.9419   12.313   5.6444   7.8836   24.230   15.756   25.565   14.607 0.000000 0.000000     ? 
1 1 1   18    0   12 o  178.027   7.7103  211.336   15.958  ?   206.910   18.456  224.451   31.770  174.968   7.9007  181.085   13.243 -0.000000 0.000000     ? 
1 1 1   18    0   13 o   68.922   11.330   34.390   8.1219  ?    41.627   16.152   31.941   9.3962   71.827   19.398   66.016   11.711 0.000000 0.000000     ? 
1 1 1   18    0   14 o  137.448   7.0893  129.076   12.909  ?   127.053   18.117  131.162   18.397  136.335   10.032  138.560   10.019 -0.000000 0.000000     ? 
1 1 1   18    0   15 o   38.494   12.374   14.547   6.9171  ?    14.351   9.9306   14.732   9.6404   38.149   17.619   38.840   17.380 0.000000 0.000000     ? 
1 1 1   18    0   16 o   91.266   8.5300   59.581   9.6617  ?    69.835   13.601   49.136   13.727  100.294   10.364   82.237   13.551 -0.000000 0.000000     ? 
1 1 1   18    0   17 o   53.000   11.350   24.448   7.5693  ?    33.468   10.643   15.214   10.768   66.826   13.385   39.175   18.333 -0.000000 0.000000     ? 
1 1 1   18    0   18 o  156.026   6.9663  165.888   14.442  ?   163.791   20.566  167.928   20.285  155.008   9.9865  157.044   9.7152 0.000000 0.000000     ? 
1 1 1   18    0   19 o  139.704   7.1459  133.516   13.208  ?   124.431   18.491  142.982   18.874  134.702   10.376  144.705   9.8285 -0.000000 0.000000     ? 
1 1 1   18    0   20 o  202.807   6.8504  279.008   18.535  ?   281.123   26.053  276.841   26.374  203.614   9.5881  202.001   9.7866 -0.000000 0.000000     ? 
1 1 1   18    0   21 o   47.713   13.436   15.228   8.4969  ?    38.252   16.803   7.3180   9.8489   66.684   21.314   28.742   16.364 0.000000 0.000000     ? 
1 1 1   18    0   22 o   56.994   16.268   26.734   10.778  ?    0.0000   0.0000   26.734   10.778   56.994   16.268   56.994   16.268 0.000000 0.000000     ? 
1 1 1   18    0   23 o   53.814   11.449   24.712   8.0106  ?    13.328   10.924   37.955   11.782   36.394   18.251   71.233   13.829 -0.000000 0.000000     ? 
1 1 1   18    0   24 o  192.592   9.8664  252.319   25.334  ?   252.319   25.334   0.0000   0.0000  192.592   9.8664  192.592   9.8664 0.000000 0.000000     ? 
1 1 1   18    0   25 o  272.745   7.0586  504.497   25.737  ?   488.137   36.116  521.378   36.686  268.208   10.071  277.282   9.8925 -0.000000 0.000000     ? 
1 1 1   18    0   26 o   62.490   11.365   31.227   8.2345  ?    33.828   11.893   28.833   11.412   65.737   15.533   59.242   16.595 0.000000 0.000000     ? 
1 1 1   18    0   27 o   32.819   12.496   10.630   7.5792  ?    9.5038   12.144   11.348   9.7005   32.124   18.218   33.513   17.110 0.000000 0.000000     ? 
1 1 1   18    0   28 o   19.174   8.9596  -2.1661   6.1177  ?   -9.7988   10.765   1.4751   7.4351   17.880   12.459   20.468   12.879 0.000000 0.000000     ? 
1 1 1   18    0   29 o   65.096   11.179   37.244   8.5207  ?    19.140   12.485   53.028   11.658   43.583   19.773   86.608   10.437 0.000000 0.000000     ? 
1 1 1   18    0   30 o   23.583   10.170   0.1909   6.5378  ?   -6.6795   8.6996   9.1057   9.9098   16.644   11.503   30.523   16.775 0.000000 0.000000     ? 
1 1 1   18    0   31 o   36.734   12.239   13.665   7.2248  ?    8.9916   10.712   17.565   9.7855   30.703   17.231   42.765   17.387 0.000000 0.000000     ? 
1 1 1   18    0   32 f   46.836   12.458   20.760   7.5788  ?    24.605   10.454   16.499   11.003   53.451   16.638   40.221   18.547 -0.000000 0.000000     ? 
1 1 1   18    0   33 o  150.487   7.4680  157.841   14.745  ?   136.308   21.125  178.297   20.591  139.866   11.436  161.108   9.6067 0.000000 0.000000     ? 
1 1 1   18    0   34 o  102.125   10.608   78.052   12.527  ?    71.363   21.026   81.733   15.597   96.523   18.105  107.727   11.061 0.000000 0.000000     ? 
1 1 1   18    0   35 o   68.192   11.582   37.242   9.1724  ?    35.681   12.529   39.046   13.465   66.584   16.189   69.801   16.569 -0.000000 0.000000     ? 
1 1 1   18    0   36 o   15.133   7.4676  -8.2170   5.6301  ?  -13.9302   8.2408  -3.2160   7.7101   13.183   9.4858   17.083   11.536 0.000000 0.000000     ? 
1 1 1   18    0   37 o   48.277   12.843   25.859   9.7446  ?    32.694   11.348   6.6664   19.015   63.736   15.305   32.817   20.627 -0.000000 0.000000     ? 
1 1 1   18    0   38 o   20.519   9.3428  -4.8159   6.3237  ?  -13.7640   8.3347   7.3231   9.7077   13.298   9.5645   27.739   16.052 -0.000000 0.000000     ? 
1 1 1   18    0   39 o   87.295   14.244   66.710   13.143  ?    72.499   15.981   54.616   23.101   99.686   12.482   74.903   25.609 0.000000 0.000000     ? 
1 1 1   18    0   40 o   26.137   11.187   5.0651   7.4353  ?    8.2905   10.081   1.2175   11.011   28.855   16.505   23.418   15.105 -0.000000 0.000000     ? 
1 1 1   18    0   41 o  212.999   9.1330  327.505   24.205  ?   320.478   41.834  331.041   29.677  208.631   15.132  217.367   10.230 0.000000 0.000000     ? 
1 1 1   18    0   42 o   19.297   9.6927 -16.6921   10.393  ?  -15.0140   16.000 -17.9171   13.670   20.752   14.614   17.842   12.737 -0.000000 0.000000     ? 
1 1 1   18    0   43 o   28.642   11.653   7.5136   8.3102  ?    13.809   10.095  -5.7255   14.639   34.840   17.528   22.444   15.359 -0.000000 0.000000     ? 
1 1 1   18    0   44 o   17.386   8.5576  -8.3336   6.6022  ?  -13.3800   8.4365  -0.3592   10.605   13.345   9.6020   21.426   14.168 -0.000000 0.000000     ? 
1 1 1   18    0   45 o   27.724   11.696   3.5946   8.4322  ?    17.108   12.932  -6.3999   11.122   36.795   19.500   18.653   12.919 -0.000000 0.000000     ? 
1 1 1   18    0   46 o   29.954   12.357   10.509   8.2926  ?    8.7859   11.865   12.154   11.594   28.380   17.111   31.529   17.833 -0.000000 0.000000     ? 
1 1 1   18    0   47 o   29.128   13.072   3.3756   9.8843  ?    24.484   18.993  -4.4651   11.575   38.880   22.473   19.375   13.360 -0.000000 0.000000     ? 
1 1 1   18    1    0 f   75.390   9.6489   42.619   8.4968  360.000   34.202   12.293   50.320   11.758   66.270   15.948   84.509   10.866 -0.000000 0.000000  0.99 
1 1 1   18    1    1 o  178.442   4.7415  213.906   11.348  317.400  215.870   16.087  211.962   16.011  179.258   6.6908  177.627   6.7203 1.631226 9.483078  0.85 
1 1 1   18    1    2 o  311.397   5.3409  653.225   22.087  211.600  662.704   29.364  640.875   33.517  314.055   6.9708  308.738   8.0937 5.316406 10.68179  0.67 
1 1 1   18    1    3 o  414.500   5.7321  1153.95   31.570   50.100  1145.87   41.809  1164.66   48.153  412.885   7.5495  416.114   8.6275 -3.228882 11.46421  0.97 
1 1 1   18    1    4 o  283.881   5.2813  545.147   19.880  206.500  567.513   26.522  516.467   30.033  290.623   6.8037  277.138   8.0794 13.48523 10.56250  0.88 
1 1 1   18    1    5 f  275.496   4.8651  510.029   17.973  262.000  495.417   25.334  524.834   25.502  271.517   6.9565  279.474   6.8031 -7.957367 9.730103  0.91 
1 1 1   18    1    6 o  214.380   4.7564  308.822   13.677  250.100  306.157   19.322  311.496   19.361  213.452   6.7489  215.308   6.7042 -1.855881 9.512799  0.90 
1 1 1   18    1    7 o   44.174   8.0847   13.649   4.8293  215.000   14.254   6.8645   13.057   6.7954   45.103   11.355   43.245   11.512 1.857014 16.16934  0.10 
1 1 1   18    1    8 o  120.390   5.0525   97.405   8.1575  349.600   99.727   11.613   95.144   11.462  121.807   7.1077  118.973   7.1826 2.834175 10.10495  0.87 
1 1 1   18    1    9 o  348.410   5.4705  817.965   25.316   78.700  828.737   33.666  803.945   38.406  351.125   7.1483  345.697   8.2829 5.428070 10.94092  0.96 
1 1 1   18    1   10 o  262.990   4.8299  464.861   17.037  ?   467.102   24.098  462.623   24.090  263.625   6.8152  262.355   6.8457 1.269531 9.659735     ? 
1 1 1   18    1   11 o  134.799   4.9237  122.274   8.8808  ?   132.953   12.627  111.819   12.493  140.642   6.6934  128.956   7.2227 11.68571 9.847320     ? 
1 1 1   18    1   12 o   74.063   6.6039   38.546   6.2835  ?    28.633   9.4710   46.340   8.3980   65.131   10.841   82.995   7.5439 -17.86447 13.20784     ? 
1 1 1   18    1   13 o   62.499   6.7212   26.189   5.6105  ?    27.898   8.4160   24.822   7.5272   64.315   9.7559   60.683   9.2478 3.631931 13.44248     ? 
1 1 1   18    1   14 o   52.809   8.0172   19.490   5.4724  ?    18.972   7.2707   20.166   8.3116   52.053   10.769   53.564   11.880 -1.511089 16.03441     ? 
1 1 1   18    1   15 o  319.615   5.3905  688.731   22.878  ?   680.401   34.794  695.074   30.365  317.820   8.1620  321.409   7.0435 -3.588348 10.78094     ? 
1 1 1   18    1   16 o  134.015   4.9751  120.865   8.9429  ?   121.315   12.631  120.413   12.663  134.267   7.0138  133.764   7.0580 0.5029449 9.950270     ? 
1 1 1   18    1   17 o   62.222   6.8283   26.672   5.5265  ?    23.376   7.8903   29.847   7.7430   57.918   10.545   66.525   8.6776 -8.607231 13.65661     ? 
1 1 1   18    1   18 o  111.319   5.1573   83.475   7.6973  ?    80.369   10.834   86.642   10.938  109.221   7.3951  113.417   7.1904 -4.196297 10.31451     ? 
1 1 1   18    1   19 o  133.305   4.9733  119.732   8.8916  ?   121.530   12.577  117.936   12.572  134.310   6.9814  132.301   7.0848 2.009750 9.946577     ? 
1 1 1   18    1   20 o  150.419   5.9601  152.228   11.370  ?   151.062   13.945  154.539   19.638  149.730   6.9434  151.107   9.6892 -1.377426 11.92024     ? 
1 1 1   18    1   21 o  267.890   5.3480  485.660   19.005  ?   494.569   25.214  473.940   28.919  270.871   6.9399  264.909   8.1388 5.961548 10.69592     ? 
1 1 1   18    1   22 o  120.322   5.7499  100.126   9.0256  ?    85.824   13.867  110.637   11.888  112.565   9.1844  128.079   6.9203 -15.51412 11.49970     ? 
1 1 1   18    1   23 o  127.937   5.9477  111.457   10.116  ?    95.113   14.368  127.528   14.247  118.487   9.0404  137.386   7.7312 -18.89922 11.89543     ? 
1 1 1   18    1   24 o   89.069   6.6691   52.265   7.7505  ?    47.519   9.7145   60.578   12.856   83.753   8.6476   94.385   10.155 -10.63204 13.33812     ? 
1 1 1   18    1   25 o   97.643   6.2262   65.406   7.9682  ?    68.452   10.376   61.028   12.440  100.579   7.6914   94.707   9.7931 5.871948 12.45237     ? 
1 1 1   18    1   26 o  198.834   5.1948  265.887   13.757  ?   254.728   18.248  280.581   20.940  194.108   7.0089  203.559   7.6694 -9.451248 10.38960     ? 
1 1 1   18    1   27 o  122.384   5.5458  101.468   9.0480  ?   100.410   12.116  102.801   13.605  121.737   7.4201  123.032   8.2441 -1.294212 11.09163     ? 
1 1 1   18    1   28 o  111.501   5.7083   84.269   8.4841  ?    86.613   12.801   82.433   11.330  112.806   8.4605  110.196   7.6653 2.610664 11.41653     ? 
1 1 1   18    1   29 o   39.901   8.4344   7.8757   5.4554  ?    20.709   8.9434   0.2706   6.8847   53.581   12.647   26.222   11.162 27.35915 16.86876     ? 
1 1 1   18    1   30 o   28.054   8.0729   2.3112   4.7881  ?    3.3127   6.7285   1.2836   6.8150   29.071   11.548   27.038   11.284 2.033192 16.14573     ? 
1 1 1   18    1   31 o  189.045   5.3200  242.176   13.383  ?   234.979   17.733  251.701   20.401  185.945   7.1099  192.145   7.9157 -6.199448 10.63997     ? 
1 1 1   18    1   32 o   87.367   6.3309   52.877   7.3312  ?    55.936   9.8367   49.055   10.996   90.421   8.1107   84.314   9.7230 6.107368 12.66171     ? 
1 1 1   18    1   33 o   46.405   8.7465   15.846   5.6467  ?    11.822   8.3734   19.203   7.6472   41.226   13.303   51.584   11.360 -10.35820 17.49308     ? 
1 1 1   18    1   34 o   95.131   5.9002   62.186   7.5133  ?    58.413   10.709   65.843   10.543   92.202   8.6596   98.059   8.0161 -5.856468 11.80032     ? 
1 1 1   18    1   35 o  116.943   5.9554   92.912   9.2216  ?   103.119   14.492   85.967   11.954  122.089   8.8495  111.797   7.9720 10.29279 11.91077     ? 
1 1 1   18    1   36 o  122.846   6.4460  105.009   10.570  ?   118.120   15.119   92.472   14.784  130.579   8.6324  115.114   9.5752 15.46516 12.89199     ? 
1 1 1   18    1   37 o   87.499   8.1929   52.195   9.3397  ?    66.093   15.659   44.521   11.636   95.830   12.183   79.168   10.958 16.66162 16.38571     ? 
1 1 1   18    1   38 o  119.323   6.9287   99.901   10.318  ?   103.505   18.374   98.241   12.469  119.725   11.442  118.922   7.8173 0.8034821 13.85745     ? 
1 1 1   18    1   39 o   56.116   9.9375   24.439   7.4807  ?    22.325   10.764   26.414   10.404   53.502   14.595   58.730   13.491 -5.227982 19.87498     ? 
1 1 1   18    1   40 o   50.075   9.8502   17.896   7.6450  ?    32.246   11.473   6.4359   10.253   64.679   13.654   35.471   14.201 29.20779 19.70037     ? 
1 1 1   18    1   41 o   34.944   8.3049   6.1271   5.3799  ?   -2.2139   7.2548   16.318   8.0192   23.998   10.787   45.889   12.630 -21.89112 16.60982     ? 
1 1 1   18    1   42 o   56.504   8.3574   27.076   7.0332  ?    44.143   9.3664   5.0122   10.650   78.815   8.8600   34.192   14.173 44.62316 16.71475     ? 
1 1 1   18    1   43 o   24.238   7.5774  -0.9532   4.8895  ?   -3.0996   6.7538   1.4110   7.0881   22.145   10.132   26.332   11.270 -4.187084 15.15484     ? 
1 1 1   18    1   44 f   44.457   9.4748   15.111   6.3168  ?    24.100   9.9528   9.0474   8.1742   53.735   13.752   35.179   13.037 18.55642 18.94958     ? 
1 1 1   18    1   45 o   27.662   8.1257   1.5935   5.4010  ?   -4.9543   7.6377   8.1428   7.6386   22.068   10.328   33.256   12.547 -11.18748 16.25134     ? 
1 1 1   18    1   46 o   31.894   8.4850   3.0963   5.8361  ?   -6.7675   7.7737   15.836   8.8346   21.206   10.074   42.581   13.656 -21.37504 16.96994     ? 
1 1 1   18    1   47 o   24.335   7.8257  -2.2314   5.7068  ?   -7.0667   7.7439   3.5154   8.4424   20.540   9.8391   28.129   12.172 -7.588518 15.65134     ? 
1 1 1   18    2    0 o  107.983   9.0601   76.947   11.918  180.000   95.853   21.509   68.571   14.317  116.787   14.306   99.179   11.122 -0.000000 0.000000  0.99 
1 1 1   18    2    1 o  347.802   5.8197  813.429   27.148  214.000  806.545   38.359  820.336   38.428  346.325   8.2578  349.279   8.2026 -2.954620 11.63932  0.58 
1 1 1   18    2    2 o  127.294   6.1101  110.957   9.8705   39.900  115.441   12.269  102.730   16.619  131.072   6.9786  123.517   10.031 7.554863 12.22010  0.82 
1 1 1   18    2    3 o  111.645   6.1407   83.019   8.8052  214.600   81.043   10.911   86.709   14.910  109.806   7.4083  113.484   9.7954 -3.678574 12.28140  0.55 
1 1 1   18    2    4 o   47.127   8.1823   15.267   5.2508  198.600   10.191   7.1452   21.226   7.7423   39.078   12.252   55.175   10.848 -16.09680 16.36463  0.61 
1 1 1   18    2    5 o  231.821   5.1225  360.973   15.800  355.200  359.286   21.029  363.158   23.942  231.232   6.7804  232.410   7.6803 -1.178314 10.24500  0.91 
1 1 1   18    2    6 o  220.430   5.0892  325.257   14.939  214.900  315.946   19.844  337.435   22.695  216.829   6.8233  224.031   7.5526 -7.201294 10.17841  0.82 
1 1 1   18    2    7 o  359.115   5.8649  867.512   28.250  248.600  872.438   40.039  862.629   39.864  360.131   8.2889  358.099   8.2996 2.031616 11.72985  0.96 
1 1 1   18    2    8 o  231.252   5.1054  358.292   15.719  133.300  350.130   20.886  368.954   23.871  228.253   6.8220  234.251   7.5973 -5.997086 10.21072  0.89 
1 1 1   18    2    9 o  242.543   5.1583  395.571   16.642  304.300  396.183   22.168  394.780   25.193  242.796   6.8070  242.290   7.7522 0.5064392 10.31658  0.95 
1 1 1   18    2   10 o  321.260   5.3908  696.610   22.999  ?   713.325   30.662  675.107   34.777  325.750   7.0176  316.769   8.1852 8.980988 10.78164     ? 
1 1 1   18    2   11 o  233.546   4.8137  366.847   15.054  ?   394.091   21.414  340.230   21.167  242.139   6.5934  224.952   7.0152 17.18781 9.627335     ? 
1 1 1   18    2   12 o  374.031   5.5641  938.598   27.667  ?   920.291   36.603  963.000   42.259  369.868   7.3781  378.194   8.3307 -8.325470 11.12821     ? 
1 1 1   18    2   13 o  299.159   4.9207  601.975   19.744  ?   595.382   27.902  608.587   27.943  297.514   6.9921  300.803   6.9256 -3.289642 9.841405     ? 
1 1 1   18    2   14 o   82.633   5.7960   46.074   6.4039  ?    41.795   9.0408   50.382   9.0722   78.760   8.5582   86.506   7.8188 -7.746780 11.59206     ? 
1 1 1   18    2   15 o  231.815   4.8098  361.504   14.955  ?   356.794   21.105  366.253   21.194  230.295   6.8323  233.335   6.7718 -3.039352 9.619628     ? 
1 1 1   18    2   16 o   34.704   8.2517   7.4378   4.6552  ?    10.059   6.5016   4.6805   6.6685   38.423   11.624   30.985   11.715 7.437420 16.50337     ? 
1 1 1   18    2   17 o   80.681   5.7524   43.916   6.2179  ?    41.601   8.8120   46.210   8.7749   78.551   8.3637   82.812   7.9000 -4.260651 11.50483     ? 
1 1 1   18    2   18 o  177.895   4.8098  213.074   11.476  ?   211.227   16.172  214.947   16.289  177.118   6.8073  178.672   6.7968 -1.554123 9.619557     ? 
1 1 1   18    2   19 o  167.485   5.2850  190.204   11.722  ?   196.653   15.553  181.721   17.837  170.868   6.7861  164.102   8.1038 6.766022 10.56990     ? 
1 1 1   18    2   20 o  205.847   5.8995  288.148   15.340  ?   292.274   18.844  280.041   26.412  208.291   6.7451  203.402   9.6810 4.888901 11.79908     ? 
1 1 1   18    2   21 o  122.795   5.1002  101.865   8.3819  ?    94.554   11.890  109.088   11.818  118.380   7.4882  127.209   6.9263 -8.828415 10.20036     ? 
1 1 1   18    2   22 o   49.089   8.1221   18.021   5.5775  ?    8.3968   8.7246   24.672   7.2532   37.815   13.551   60.364   8.9583 -22.54833 16.24414     ? 
1 1 1   18    2   23 o  252.304   7.9261  434.035   21.107  ?   432.967   48.019  434.291   23.499  250.894   14.269  253.714   6.9052 -2.820175 15.85213     ? 
1 1 1   18    2   24 o  125.757   5.8945  106.901   9.9336  ?   113.172   14.363  101.150   13.754  129.294   8.2819  122.219   8.3899 7.075363 11.78900     ? 
1 1 1   18    2   25 o  133.740   7.3599  122.891   13.022  ?    99.544   18.354  146.554   18.478  120.644   11.342  146.836   9.3820 -26.19203 14.71974     ? 
1 1 1   18    2   26 o   88.133   8.2895   53.270   9.7349  ?    45.563   13.510   61.591   14.039   81.392   12.376   94.874   11.032 -13.48195 16.57904     ? 
1 1 1   18    2   27 o   91.756   7.0054   58.624   7.9743  ?    54.468   14.008   60.616   9.6994   88.965   11.739   94.547   7.6484 -5.582535 14.01076     ? 
1 1 1   18    2   28 o   65.245   8.4013   30.345   6.6764  ?    28.676   11.708   31.150   8.1274   62.907   14.211   67.584   8.9657 -4.676598 16.80259     ? 
1 1 1   18    2   29 o   86.777   7.3195   50.706   8.2747  ?    56.071   13.680   47.610   10.391   90.121   11.317   83.434   9.2852 6.686691 14.63894     ? 
1 1 1   18    2   30 o   43.781   8.7039   13.201   5.3074  ?    17.372   8.3147   10.332   6.8947   48.995   12.586   38.567   12.026 10.42777 17.40783     ? 
1 1 1   18    2   31 o   28.261   8.0587   2.7164   4.7064  ?    3.1088   6.5206   2.2896   6.8000   28.491   11.353   28.032   11.441 0.4594765 16.11739     ? 
1 1 1   18    2   32 o  135.825   5.5526  125.680   10.036  ?   122.952   13.317  129.266   15.267  134.269   7.3944  137.381   8.2854 -3.112305 11.10516     ? 
1 1 1   18    2   33 o   90.837   6.3436   56.024   7.6715  ?    51.659   10.124   61.909   11.756   86.794   8.6966   94.881   9.2375 -8.087173 12.68711     ? 
1 1 1   18    2   34 o  166.229   5.0757  188.561   11.293  ?   173.197   15.833  204.476   16.114  159.239   7.4127  173.218   6.9355 -13.97855 10.15135     ? 
1 1 1   18    2   35 o   56.077   8.2431   23.237   6.0689  ?    27.683   8.2331   17.947   8.9809   63.034   9.7380   49.121   13.303 13.91276 16.48626     ? 
1 1 1   18    2   36 o   61.070   8.0971   26.935   6.4488  ?    27.548   8.6802   26.179   9.6343   62.629   10.333   59.510   12.469 3.119495 16.19415     ? 
1 1 1   18    2   37 o   33.411   7.9762   5.6356   5.0079  ?   -2.6075   7.1138   13.734   7.0512   23.786   10.688   43.036   11.843 -19.25042 15.95239     ? 
1 1 1   18    2   38 o   81.797   9.1872   54.294   8.4896  ?    39.184   15.190   61.157   10.238   69.916   16.469   93.677   8.1480 -23.76173 18.37431     ? 
1 1 1   18    2   39 o   41.957   9.0606   13.153   5.5537  ?    12.936   8.3114   13.327   7.4648   41.724   13.231   42.190   12.382 -0.4659958 18.12122     ? 
1 1 1   18    2   40 o   29.195   8.6460   2.4844   5.5885  ?    3.2858   7.0659   1.1455   9.1328   28.756   11.691   29.634   12.741 -0.8775234 17.29203     ? 
1 1 1   18    2   41 o   29.298   7.9900   2.2673   5.2331  ?    9.9015   7.0419  -7.1484   7.8206   36.744   12.220   21.852   10.298 14.89164 15.97993     ? 
1 1 1   18    2   42 o   97.700   6.2430   68.689   7.9987  ?    83.981   11.277   53.203   11.348  109.461   7.6805   85.940   9.8444 23.52132 12.48608     ? 
1 1 1   18    2   43 o   35.576   9.3886   8.8417   6.0973  ?    6.1876   8.5619   11.573   8.6852   32.558   12.998   38.593   13.551 -6.035019 18.77716     ? 
1 1 1   18    2   44 o   24.325   7.7750  -3.0497   5.5142  ?   -7.0558   7.5212   1.6066   8.1085   20.963   9.9440   27.686   11.955 -6.723415 15.54991     ? 
1 1 1   18    2   45 o   29.454   8.5655   1.2796   5.8892  ?   -5.9723   7.7400   11.250   9.0758   21.653   10.216   37.256   13.751 -15.60291 17.13099     ? 
1 1 1   18    2   46 o   33.087   9.2595   7.2885   6.6267  ?    11.960   8.1182  -2.0403   11.472   37.744   13.110   28.430   13.080 9.314062 18.51901     ? 
1 1 1   18    2   47 o   54.863   10.731   28.760   7.8439  ?    26.368   9.5975   33.573   13.613   53.804   13.360   55.923   16.797 -2.119335 21.46251     ? 
1 1 1   18    3    0 o  231.365   6.7407  361.498   20.834  360.000  361.096   29.730  361.885   29.205  231.223   9.6239  231.508   9.4409 -0.000000 0.000000  0.98 
1 1 1   18    3    1 o  261.483   4.7901  459.417   16.800   71.700  463.663   23.781  455.188   23.736  262.691   6.7494  260.275   6.7989 2.415527 9.580178  0.86 
1 1 1   18    3    2 o  229.318   4.7667  353.317   14.661  347.800  357.338   20.832  349.371   20.636  230.612   6.7349  228.025   6.7473 2.586304 9.533338  0.96 
1 1 1   18    3    3 o  486.844   6.1288  1597.41   39.604  238.000  1614.78   52.520  1574.52   60.300  490.032   7.9905  483.655   9.2952 6.376465 12.25760  0.96 
1 1 1   18    3    4 o  177.258   7.4584  212.378   14.341  262.100  212.840   16.107  210.610   31.502  177.974   6.7472  176.542   13.304 1.431458 14.91679  0.85 
1 1 1   18    3    5 f  248.744   5.1828  415.440   17.121  230.600  412.487   22.638  419.387   26.170  247.752   6.8124  249.736   7.8127 -1.983841 10.36564  0.87 
1 1 1   18    3    6 o  131.665   5.3736  116.590   9.4050   20.800  116.795   12.500  116.322   14.278  131.821   7.0696  131.509   8.0946 0.3119507 10.74723  0.58 
1 1 1   18    3    7 o  346.008   5.4528  806.091   25.045   74.900  797.542   38.159  812.560   33.196  344.327   8.2624  347.690   7.1181 -3.362549 10.90570  0.95 
1 1 1   18    3    8 o  320.309   4.9813  689.367   21.386   95.300  726.661   30.551  653.535   29.946  328.812   6.9271  311.805   7.1602 17.00650 9.962633  0.96 
1 1 1   18    3    9 o  184.658   4.7938  229.532   11.851  ?   214.269   16.819  244.580   16.700  178.538   7.0235  190.779   6.5262 -12.24097 9.587571     ? 
1 1 1   18    3   10 o  272.498   5.2165  499.543   18.903  ?   500.896   25.162  497.791   28.641  272.970   6.8724  272.026   7.8498 0.9448242 10.43307     ? 
1 1 1   18    3   11 o  392.413   5.6507  1036.06   29.470  ?   1034.58   39.115  1038.00   44.821  392.180   7.4358  392.646   8.5105 -0.4661865 11.30131     ? 
1 1 1   18    3   12 o  162.746   5.1462  177.064   11.170  ?   168.390   14.882  188.253   16.903  158.229   7.0122  167.264   7.5340 -9.034775 10.29235     ? 
1 1 1   18    3   13 o  133.217   5.3092  119.990   9.3901  ?   123.717   12.535  115.225   14.175  135.622   6.8910  130.812   8.0787 4.809326 10.61841     ? 
1 1 1   18    3   14 o  137.520   4.9541  127.222   9.1375  ?   125.711   12.840  128.773   13.007  136.693   7.0031  138.348   7.0091 -1.654861 9.908164     ? 
1 1 1   18    3   15 o  186.115   5.2098  234.436   12.840  ?   224.600   19.561  241.885   17.021  182.606   7.9864  189.625   6.6922 -7.018692 10.41958     ? 
1 1 1   18    3   16 o  218.533   5.1925  321.458   15.050  ?   321.992   23.078  321.062   19.853  218.628   7.8699  218.438   6.7761 0.1901245 10.38510     ? 
1 1 1   18    3   17 o  240.950   5.2130  388.056   16.694  ?   412.245   25.690  370.373   21.964  247.348   7.7434  234.553   6.9816 12.79474 10.42610     ? 
1 1 1   18    3   18 o  162.473   5.6935  177.993   12.403  ?   184.778   17.718  171.472   17.368  165.517   7.9809  159.430   8.1220 6.086838 11.38691     ? 
1 1 1   18    3   19 o  228.656   5.5919  352.737   17.150  ?   353.248   24.294  352.229   24.214  228.820   7.9157  228.492   7.9007 0.3277588 11.18387     ? 
1 1 1   18    3   20 o  145.448   4.9539  142.568   9.6634  ?   143.320   13.787  141.842   13.548  145.821   7.0492  145.076   6.9623 0.7449951 9.907798     ? 
1 1 1   18    3   21 o  214.116   5.2178  308.966   14.820  ?   311.810   22.752  306.870   19.532  214.877   7.8942  213.355   6.8252 1.522217 10.43557     ? 
1 1 1   18    3   22 o  127.441   5.5238  107.347   9.3208  ?   125.048   14.691   95.421   12.059  136.014   8.0528  118.869   7.5631 17.14474 11.04758     ? 
1 1 1   18    3   23 o  113.937   6.9169   91.118   10.074  ?    76.809   16.185  100.166   12.870  106.145   11.368  121.729   7.8825 -15.58379 13.83384     ? 
1 1 1   18    3   24 o  196.271   5.5926  260.568   14.721  ?   266.168   21.039  255.197   20.603  198.337   7.9087  194.206   7.9096 4.130905 11.18520     ? 
1 1 1   18    3   25 o  139.420   5.3435  129.652   9.9144  ?   116.667   13.065  147.284   15.224  131.329   7.4167  147.511   7.6945 -16.18169 10.68702     ? 
1 1 1   18    3   26 o   71.473   8.0338   37.206   7.1278  ?    49.320   9.8579   23.934   10.318   85.216   8.6246   57.731   13.557 27.48521 16.06769     ? 
1 1 1   18    3   27 o   95.468   6.3208   57.291   7.7750  ?    84.566   13.276   43.053   9.5920  111.438   8.8820   79.498   8.9955 31.94056 12.64155     ? 
1 1 1   18    3   28 o  129.426   5.4129  113.147   9.3595  ?   107.428   12.578  120.243   14.010  125.822   7.4530  133.029   7.8518 -7.207924 10.82579     ? 
1 1 1   18    3   29 o   59.565   7.2439   24.830   5.5922  ?    30.062   8.0553   19.963   7.7696   66.312   9.0567   52.819   11.308 13.49284 14.48781     ? 
1 1 1   18    3   30 o   29.186   7.9369   3.5833   4.5145  ?    0.6525   6.3401   6.5976   6.4298   25.547   10.786   32.825   11.647 -7.278130 15.87373     ? 
1 1 1   18    3   31 o   93.508   6.2485   60.928   7.6919  ?    51.855   11.423   68.453   10.404   86.801   9.8117  100.215   7.7400 -13.41389 12.49709     ? 
1 1 1   18    3   32 f   44.108   8.8639   14.098   5.4893  ?    13.372   8.1140   14.710   7.4539   43.185   12.968   45.030   12.088 -1.845116 17.72775     ? 
1 1 1   18    3   33 o   86.923   7.1991   51.263   8.0026  ?    49.106   9.8379   55.483   13.759   84.629   8.6668   89.217   11.498 -4.588722 14.39821     ? 
1 1 1   18    3   34 o  118.296   6.5187   94.921   9.8223  ?    91.292   12.030  102.177   17.012  115.461   7.7681  121.132   10.470 -5.670906 13.03738     ? 
1 1 1   18    3   35 o   48.592   8.6682   17.448   5.6103  ?    17.499   7.4143   17.380   8.5813   48.823   11.510   48.360   12.965 0.4621086 17.33646     ? 
1 1 1   18    3   36 o   19.349   6.5060  -7.3549   4.4266  ?   -8.0137   5.6377  -6.2959   7.1480   17.263   8.3020   21.435   10.019 -4.172337 13.01194     ? 
1 1 1   18    3   37 o   88.384   6.6010   54.887   7.7423  ?    55.664   10.286   53.871   11.760   89.406   8.5775   87.361   10.036 2.045364 13.20193     ? 
1 1 1   18    3   38 o   39.857   9.9938   11.146   6.3199  ?    8.9662   12.331   11.922   7.3602   39.615   15.666   40.099   12.413 -0.4839516 19.98760     ? 
1 1 1   18    3   39 o  100.688   5.8415   70.695   7.8715  ?    64.929   11.054   76.627   11.211   96.386   8.5505  104.992   7.9612 -8.606003 11.68296     ? 
1 1 1   18    3   40 o   84.086   8.6705   55.498   8.5201  ?    60.952   10.432   44.570   14.767   93.173   8.3471   74.999   15.200 18.17389 17.34099     ? 
1 1 1   18    3   41 o   33.780   7.2973   3.9574   5.0593  ?    17.679   7.1528  -9.7808   7.1571   48.279   11.254   19.281   9.2929 28.99820 14.59460     ? 
1 1 1   18    3   42 o   58.072   8.2400   24.929   6.3023  ?    36.889   9.5353   15.652   8.3981   71.454   9.9491   44.690   13.138 26.76408 16.47994     ? 
1 1 1   18    3   43 o   21.148   6.9117  -5.0764   4.8069  ?  -10.5936   7.1127  -0.4381   6.5216   18.564   9.0227   23.732   10.473 -5.168001 13.82347     ? 
1 1 1   18    3   44 o   47.569   9.1414   18.852   6.0760  ?    21.858   8.2752   15.335   8.9500   52.225   12.057   42.913   13.743 9.311798 18.28279     ? 
1 1 1   18    3   45 o   25.693   8.0197  -0.1072   5.5597  ?   -4.1890   8.3364   3.1626   7.4613   23.564   10.949   27.822   11.721 -4.257515 16.03930     ? 
1 1 1   18    3   46 o   31.361   8.5859   5.9470   5.5559  ?    0.0651   7.9294   11.620   7.7870   25.558   11.398   37.165   12.844 -11.60736 17.17184     ? 
1 1 1   18    4    0 o  167.436   8.3007  188.537   17.501  360.000  182.688   21.470  200.117   30.211  164.000   9.8415  170.872   13.370 -0.000000 0.000000  0.63 
1 1 1   18    4    1 o   72.470   6.9067   35.383   6.7087  117.600   33.843   9.4889   36.923   9.4861   70.886   9.9801   74.054   9.5503 -3.167953 13.81339  0.85 
1 1 1   18    4    2 o  125.635   5.9474  108.096   9.7985  252.200   83.220   14.010  131.918   13.710  111.182   9.3944  140.089   7.2962 -28.90656 11.89488  0.90 
1 1 1   18    4    3 o  243.364   5.5332  398.387   18.056  347.200  390.812   25.690  405.781   25.382  241.067   7.9452  245.661   7.7032 -4.593826 11.06645  0.92 
1 1 1   18    4    4 o  264.989   5.8283  467.857   19.667  222.000  458.388   24.150  486.505   33.890  261.165   6.8942  268.814   9.3993 -7.649017 11.65661  0.93 
1 1 1   18    4    5 o  200.775   5.1772  272.464   13.784  247.400  281.826   18.354  260.353   20.875  204.792   6.6820  196.758   7.9099 8.034058 10.35450  0.87 
1 1 1   18    4    6 o  247.567   8.0165  425.058   22.947  262.600  437.221   26.647  390.159   45.136  254.986   7.7913  240.148   14.013 14.83742 16.03308  0.95 
1 1 1   18    4    7 o  148.001   6.8654  147.488   13.609  281.200  136.975   19.038  158.474   19.461  142.593   9.9540  153.409   9.4580 -10.81615 13.73086  0.68 
1 1 1   18    4    8 o  203.837   6.1789  280.355   16.543  ?   283.224   21.395  276.090   26.089  205.213   7.7729  202.461   9.6072 2.751892 12.35784     ? 
1 1 1   18    4    9 o   76.423   6.9043   39.300   6.9980  ?    47.685   10.191   31.816   9.6269   84.153   9.0283   68.692   10.448 15.46104 13.80869     ? 
1 1 1   18    4   10 o  267.881   6.2204  481.719   21.910  ?   490.891   34.740  475.660   28.234  269.888   9.5967  265.875   7.9170 4.012787 12.44089     ? 
1 1 1   18    4   11 o  306.527   4.9596  632.112   20.371  ?   597.080   28.688  667.743   28.932  297.937   7.1789  315.117   6.8451 -17.17963 9.919253     ? 
1 1 1   18    4   12 o  413.905   5.7592  1154.32   31.644  ?   1148.45   48.272  1158.74   41.904  412.860   8.7171  414.949   7.5290 -2.088379 11.51838     ? 
1 1 1   18    4   13 o  123.048   5.0323  102.017   8.2925  ?    96.358   11.803  107.534   11.654  119.660   7.3536  126.436   6.8717 -6.776199 10.06463     ? 
1 1 1   18    4   14 o  163.515   5.2341  181.116   11.332  ?   187.924   15.041  172.178   17.233  167.145   6.7088  159.885   8.0358 7.259750 10.46818     ? 
1 1 1   18    4   15 o   90.021   5.9434   54.073   7.1341  ?    49.765   9.4805   59.697   10.832   85.939   8.2246   94.104   8.5821 -8.165688 11.88685     ? 
1 1 1   18    4   16 o   82.961   7.2367   44.094   7.8385  ?    35.390   9.8440   59.174   12.957   72.363   10.142   93.558   10.325 -21.19470 14.47336     ? 
1 1 1   18    4   17 o  117.920   5.5482   93.220   8.7003  ?    89.996   11.489   97.556   13.322  115.576   7.4109  120.265   8.2587 -4.689735 11.09632     ? 
1 1 1   18    4   18 o  258.969   4.8842  451.780   16.965  ?   455.489   23.977  448.062   24.007  260.039   6.8743  257.899   6.9401 2.139496 9.768358     ? 
1 1 1   18    4   19 f  354.104   5.5328  842.966   26.029  ?   867.099   39.885  825.063   34.353  358.372   8.2976  349.836   7.3211 8.535950 11.06565     ? 
1 1 1   18    4   20 o  153.574   5.3419  159.060   10.873  ?   159.464   16.720  158.764   14.313  153.673   8.1115  153.474   6.9531 0.1987762 10.68376     ? 
1 1 1   18    4   21 o   97.292   6.8771   63.830   8.9247  ?    61.040   11.908   67.407   13.481   94.919   9.3531   99.665   10.085 -4.746017 13.75422     ? 
1 1 1   18    4   22 o  196.521   5.2195  261.828   13.619  ?   269.000   18.168  252.628   20.578  199.709   6.7823  193.334   7.9354 6.374313 10.43890     ? 
1 1 1   18    4   23 o  273.859   5.3613  507.853   19.458  ?   513.946   25.703  499.674   29.782  275.953   6.9443  271.765   8.1702 4.188049 10.72264     ? 
1 1 1   18    4   24 o  134.967   7.2219  124.673   12.977  ?   141.398   18.310  107.795   18.394  144.253   9.4635  125.682   10.912 18.57134 14.44372     ? 
1 1 1   18    4   25 o   28.476   8.4404   0.8264   5.5011  ?   -1.7243   8.0599   3.0509   7.5269   26.751   11.729   30.201   12.141 -3.450195 16.88090     ? 
1 1 1   18    4   26 o   37.151   8.6460   8.5552   5.0629  ?    5.5054   6.6994   12.617   7.7309   31.848   11.803   42.454   12.637 -10.60545 17.29205     ? 
1 1 1   18    4   27 o   88.305   7.2277   54.544   7.8587  ?    56.478   9.5081   50.372   13.961   91.214   7.7715   85.396   12.189 5.818901 14.45543     ? 
1 1 1   18    4   28 o   22.819   6.3679  -3.7028   3.9422  ?  -17.5870   6.0911   6.3053   5.1714   14.447   7.2470   31.191   10.473 -16.74358 12.73590     ? 
1 1 1   18    4   29 o  135.161   5.1531  124.163   9.3026  ?   139.364   13.329  109.728   12.989  143.312   6.9342  127.009   7.6246 16.30222 10.30620     ? 
1 1 1   18    4   30 o   78.102   6.5851   42.590   6.7659  ?    48.807   9.2262   35.357   9.9517   84.585   8.1321   71.618   10.360 12.96690 13.17028     ? 
1 1 1   18    4   31 o  116.699   5.3075   92.866   8.2913  ?   100.014   11.772   85.830   11.679  121.222   7.2403  112.175   7.7625 9.046951 10.61497     ? 
1 1 1   18    4   32 o   63.351   8.0044   28.450   6.6278  ?    24.986   9.2874   32.045   9.4612   58.711   12.192   67.991   10.375 -9.280136 16.00884     ? 
1 1 1   18    4   33 o   60.335   7.2280   25.547   5.7209  ?    26.812   8.0793   24.275   8.1019   62.355   9.6601   58.315   10.754 4.040081 14.45595     ? 
1 1 1   18    4   34 o   35.542   8.8592   8.0918   5.2390  ?    7.7034   7.1163   8.5514   7.7411   34.729   12.260   36.355   12.792 -1.625500 17.71843     ? 
1 1 1   18    4   35 o   71.199   8.2789   35.915   7.3757  ?    34.556   9.1346   38.459   12.503   70.366   9.6784   72.032   13.435 -1.666176 16.55781     ? 
1 1 1   18    4   36 o   97.089   5.8138   65.216   7.5306  ?    56.972   10.529   73.850   10.775   90.642   8.6602  103.536   7.7590 -12.89316 11.62757     ? 
1 1 1   18    4   37 o   45.376   9.1522   14.359   6.1838  ?    23.612   9.4493   7.4278   8.1782   55.897   12.870   34.856   13.016 21.04129 18.30430     ? 
1 1 1   18    4   38 o   28.191   7.8820   1.7686   4.7861  ?    8.0530   7.0666  -3.5572   6.5054   34.578   12.216   21.804   9.9635 12.77436 15.76394     ? 
1 1 1   18    4   39 o   31.819   8.8740   5.0597   5.5753  ?    3.6450   8.6000   6.0854   7.3226   31.271   12.826   32.367   12.267 -1.096443 17.74799     ? 
1 1 1   18    4   40 o   51.982   9.1939   20.965   6.3745  ?    20.948   8.6048   20.987   9.4900   52.199   12.462   51.765   13.520 0.4335861 18.38779     ? 
1 1 1   18    4   41 f   95.312   7.0932   66.179   8.9238  ?    77.323   12.469   54.477   12.777  104.331   8.9103   86.292   11.039 18.03975 14.18641     ? 
1 1 1   18    4   42 o   27.653   8.1657   2.4496   5.0131  ?    1.5302   7.8362   3.0866   6.5225   27.811   11.875   27.495   11.211 0.3155975 16.33144     ? 
1 1 1   18    4   43 o   28.605   7.3257   1.4698   4.5865  ?    12.019   6.6356  -8.1807   6.3467   38.982   11.732   18.227   8.7766 20.75414 14.65136     ? 
1 1 1   18    4   44 o   23.357   7.4193  -1.9222   4.9459  ?   -5.1099   7.1388   1.0205   6.8588   21.330   9.9839   25.383   10.977 -4.052565 14.83856     ? 
1 1 1   18    4   45 o   54.194   8.3334   23.893   6.2501  ?    36.319   9.0953   12.775   8.6030   69.371   9.7750   39.017   13.499 30.35386 16.66672     ? 
1 1 1   18    4   46 o   36.420   10.361   10.942   7.9133  ?    6.3066   13.159   13.568   9.9042   33.966   14.937   38.875   14.362 -4.909348 20.72166     ? 
1 1 1   18    5    0 o  426.416   9.2852  1221.59   49.919   0.0000  1209.94   60.978  1245.27   86.921  423.804   10.743  429.027   15.148 0.000000 0.000000  1.00 
1 1 1   18    5    1 o  323.728   5.7046  704.875   24.770  310.600  698.904   35.026  710.847   35.033  322.352   8.1009  325.103   8.0340 -2.750366 11.40922  0.93 
1 1 1   18    5    2 o  128.581   5.4680  111.945   9.1984   68.000  107.545   14.574  114.859   11.859  126.426   8.5942  130.736   6.7629 -4.309464 10.93600  0.81 
1 1 1   18    5    3 o  150.734   5.2705  153.167   10.450  138.800  150.592   16.404  154.925   13.556  149.627   8.1735  151.840   6.6563 -2.213013 10.54099  0.70 
1 1 1   18    5    4 o  195.711   5.1553  257.490   13.328  161.400  257.465   20.727  257.507   17.404  195.662   7.8978  195.759   6.6282 -0.9661865E-01 10.31055  0.37 
1 1 1   18    5    5 o  305.106   5.3281  624.015   21.549   16.100  638.064   33.279  613.872   28.277  307.999   8.0557  302.214   6.9757 5.784729 10.65620  0.94 
1 1 1   18    5    6 o  248.364   4.7937  414.637   15.966  146.900  409.244   22.701  419.916   22.461  246.759   6.8586  249.968   6.6991 -3.209015 9.587405  0.89 
1 1 1   18    5    7 o  194.020   5.0909  252.951   13.109  ?   253.980   20.066  252.185   17.314  194.329   7.6984  193.710   6.6636 0.6194916 10.18183     ? 
1 1 1   18    5    8 o  231.521   5.7937  359.792   17.077  ?   357.841   21.038  363.562   29.241  230.724   6.7979  232.318   9.3839 -1.593307 11.58749     ? 
1 1 1   18    5    9 o  387.777   5.6713  1017.48   29.171  ?   1053.27   38.888  971.439   44.113  395.727   7.3265  379.828   8.6589 15.89957 11.34253     ? 
1 1 1   18    5   10 o  182.627   7.9393  230.332   16.598  ?   235.215   19.147  215.568   33.294  186.963   7.6352  178.291   13.922 8.672241 15.87863     ? 
1 1 1   18    5   11 o  209.015   5.1653  295.929   14.310  ?   308.655   19.082  279.575   21.631  214.243   6.6404  203.786   7.9138 10.45656 10.33067     ? 
1 1 1   18    5   12 o   67.266   7.1300   31.961   6.0608  ?    37.204   8.1144   25.346   9.1149   74.325   8.1396   60.206   11.709 14.11842 14.26001     ? 
1 1 1   18    5   13 o  125.415   5.6937  105.941   9.5775  ?   106.336   13.501  105.542   13.588  125.653   8.0110  125.178   8.0930 0.4748917 11.38737     ? 
1 1 1   18    5   14 o  135.851   6.2069  123.251   11.212  ?   133.081   17.260  116.076   14.747  140.460   9.1612  131.242   8.3771 9.218399 12.41383     ? 
1 1 1   18    5   15 o  119.371   5.5316   96.605   8.7407  ?   100.189   11.593   91.883   13.306  122.001   7.0844  116.741   8.4975 5.260689 11.06330     ? 
1 1 1   18    5   16 o  286.134   6.3848  557.467   23.904  ?   576.094   30.896  529.689   37.729  292.362   7.8787  279.906   10.049 12.45642 12.76960     ? 
1 1 1   18    5   17 o  156.926   5.9505  165.775   11.813  ?   164.905   14.461  167.520   20.483  156.473   6.8901  157.379   9.7036 -0.9055328 11.90097     ? 
1 1 1   18    5   18 o  147.437   6.3771  145.086   12.413  ?   137.194   16.007  156.990   19.659  142.550   8.3717  152.325   9.6219 -9.774750 12.75410     ? 
1 1 1   18    5   19 o  130.969   5.7840  115.730   10.150  ?   123.175   14.549  108.670   14.168  135.085   8.0299  126.852   8.3271 8.233635 11.56802     ? 
1 1 1   18    5   20 o  213.012   5.8486  307.431   15.856  ?   309.255   19.589  303.963   27.005  214.188   6.8184  211.836   9.5044 2.352081 11.69720     ? 
1 1 1   18    5   21 o  139.286   5.3702  132.098   9.9033  ?   138.883   13.205  123.375   14.971  143.497   6.8608  135.076   8.2635 8.421585 10.74038     ? 
1 1 1   18    5   22 o  106.508   5.3784   76.770   7.6647  ?    70.769   10.857   82.733   10.822  102.320   7.9108  110.697   7.2888 -8.376984 10.75674     ? 
1 1 1   18    5   23 o  155.980   5.2624  164.525   10.926  ?   163.587   16.471  165.263   14.601  155.508   7.8966  156.453   6.9580 -0.9449463 10.52472     ? 
1 1 1   18    5   24 o   73.411   6.4595   36.601   6.2913  ?    36.652   9.6318   36.563   8.3085   73.387   9.7851   73.435   8.4351 -0.4884338E-01 12.91899     ? 
1 1 1   18    5   25 o   63.289   7.3536   26.453   5.9712  ?    35.620   9.6845   20.831   7.5844   72.280   9.9893   54.297   10.794 17.98292 14.70712     ? 
1 1 1   18    5   26 o  135.445   5.0630  124.266   9.1939  ?   120.260   13.021  128.248   12.984  133.245   7.2855  137.645   7.0326 -4.400635 10.12600     ? 
1 1 1   18    5   27 f   48.244   8.6155   16.387   5.9226  ?    8.3687   8.2133   25.072   8.5483   37.008   13.160   59.481   11.124 -22.47365 17.23108     ? 
1 1 1   18    5   28 o   98.025   5.9175   66.021   7.6681  ?    61.737   11.655   69.292   10.182   95.048   9.1419  101.002   7.5162 -5.953316 11.83501     ? 
1 1 1   18    5   29 o   76.746   6.4283   40.470   6.5893  ?    42.379   9.0599   38.325   9.6009   78.762   8.5760   74.731   9.5782 4.031227 12.85653     ? 
1 1 1   18    5   30 o   23.039   7.1497  -1.6977   4.3373  ?   -4.5222   6.3496   0.7732   5.9389   21.165   9.7349   24.912   10.474 -3.747030 14.29933     ? 
1 1 1   18    5   31 o   57.347   8.9001   23.081   6.6165  ?    30.471   10.394   18.047   8.5792   64.963   12.381   49.732   12.789 15.23141 17.80028     ? 
1 1 1   18    5   32 o  189.633   4.9703  244.832   12.636  ?   235.755   17.843  253.963   17.897  186.058   7.1500  193.208   6.9059 -7.150208 9.940525     ? 
1 1 1   18    5   33 o   50.286   8.6355   18.463   5.7453  ?    17.915   8.6177   18.902   7.7082   49.491   12.864   51.082   11.524 -1.591175 17.27091     ? 
1 1 1   18    5   34 o   86.934   6.4038   52.041   7.3952  ?    50.439   9.7422   54.220   11.360   85.526   8.4925   88.342   9.5872 -2.815971 12.80765     ? 
1 1 1   18    5   35 o   38.135   9.1894   9.9955   5.6484  ?    11.037   7.6514   8.7483   8.3734   39.390   12.717   36.879   13.269 2.510605 18.37883     ? 
1 1 1   18    5   36 o   33.438   8.6908   6.5529   5.3857  ?    1.2401   8.6155   9.9607   6.9000   29.414   12.503   37.462   12.074 -8.048567 17.38161     ? 
1 1 1   18    5   37 o   34.962   8.6675   5.5167   5.4418  ?    15.304   8.7561  -0.6424   6.9462   44.959   13.464   24.964   10.918 19.99479 17.33492     ? 
1 1 1   18    5   38 o   42.528   8.6869   12.786   5.6540  ?    5.8652   7.7171   20.806   8.3074   32.490   12.524   52.567   12.041 -20.07694 17.37377     ? 
1 1 1   18    5   39 o   26.426   7.9234  -0.0876   5.2220  ?   -6.6298   8.0576   4.6502   6.8568   22.743   10.633   30.108   11.750 -7.364429 15.84685     ? 
1 1 1   18    5   40 o   53.858   8.6465   22.706   6.2296  ?    17.169   9.5506   26.806   8.2186   46.684   14.080   61.031   10.040 -14.34634 17.29309     ? 
1 1 1   18    5   41 o   35.924   10.403   5.9551   7.9137  ?    9.2939   12.232   3.5519   10.378   39.081   15.557   32.767   13.815 6.313713 20.80509     ? 
1 1 1   18    5   42 o   33.799   8.7207   7.8719   5.1628  ?    6.6669   7.6070   8.9010   7.0297   32.594   12.467   35.003   12.197 -2.409382 17.44138     ? 
1 1 1   18    5   43 o   21.750   7.0114  -4.0275   4.6412  ?    0.8872   6.8406  -8.2196   6.3177   25.351   10.963   18.149   8.7433 7.201599 14.02273     ? 
1 1 1   18    5   44 o   35.797   9.0335   9.9817   5.4715  ?    10.839   7.9807   9.2211   7.5159   36.869   12.987   34.725   12.560 2.144154 18.06702     ? 
1 1 1   18    5   45 o   26.801   8.0755   1.5852   5.2236  ?    5.4753   7.6271  -1.8513   7.1686   30.289   12.205   23.313   10.578 6.975830 16.15098     ? 
1 1 1   18    5   46 o   27.373   7.9453  -0.0865   5.4570  ?   -9.8937   7.4820   11.059   7.9763   18.957   9.2227   35.789   12.940 -16.83265 15.89050     ? 
1 1 1   18    6    0 o  338.977   7.1123  774.406   32.271  180.000  774.392   45.394  774.420   45.887  338.983   10.003  338.971   10.113 0.000000 0.000000  1.00 
1 1 1   18    6    1 o  156.206   4.7388  163.988   9.9278   5.1000  162.168   14.077  165.790   14.003  155.341   6.7562  157.071   6.6468 -1.730270 9.477644  0.88 
1 1 1   18    6    2 o  294.809   4.8919  584.029   19.342  323.400  594.357   27.579  574.032   27.134  297.374   6.9142  292.245   6.9221 5.129364 9.783766  0.95 
1 1 1   18    6    3 o   97.861   5.2565   64.215   6.8801  290.900   71.432   9.9934   57.712   9.4862  103.080   7.2279   92.641   7.6342 10.43908 10.51300  0.49 
1 1 1   18    6    4 o  121.235   5.3074   98.854   8.5306  ?    98.684   13.091   98.979   11.246  121.120   8.0581  121.350   6.9094 -0.2295303 10.61479     ? 
1 1 1   18    6    5 o   98.090   5.8036   63.553   7.5143  ?    71.235   11.967   58.552   9.6551  102.876   8.6724   93.304   7.7149 9.571846 11.60729     ? 
1 1 1   18    6    6 o  379.306   5.9963  968.328   30.505  ?   970.146   43.425  966.557   42.861  379.650   8.5276  378.962   8.4323 0.6877136 11.99268     ? 
1 1 1   18    6    7 o  187.360   6.1059  236.104   14.963  ?   237.416   24.011  235.271   19.133  187.705   9.5369  187.015   7.6273 0.6898346 12.21182     ? 
1 1 1   18    6    8 o  144.678   5.1910  140.815   10.014  ?   140.927   13.458  140.677   14.991  144.766   6.9306  144.591   7.7300 0.1758728 10.38198     ? 
1 1 1   18    6    9 o  159.666   5.1817  172.392   10.989  ?   178.603   14.714  164.558   16.526  162.974   6.7312  156.358   7.8798 6.616470 10.36340     ? 
1 1 1   18    6   10 f  220.102   6.0334  322.433   17.516  ?   306.099   22.554  347.261   27.806  213.233   7.8858  226.971   9.1336 -13.73749 12.06680     ? 
1 1 1   18    6   11 f  141.704   5.2943  136.018   9.9490  ?   141.731   13.283  128.717   15.017  145.158   6.8221  138.250   8.0981 6.908279 10.58867     ? 
1 1 1   18    6   12 o  189.802   4.7471  242.358   12.083  ?   238.825   17.148  245.843   17.029  188.421   6.7852  191.182   6.6408 -2.760788 9.494173     ? 
1 1 1   18    6   13 o   84.611   6.2357   48.325   7.0685  ?    46.625   10.122   49.943   9.8756   83.144   9.0759   86.078   8.5536 -2.934593 12.47140     ? 
1 1 1   18    6   14 o  296.088   6.3546  589.588   24.759  ?   582.176   31.957  600.717   39.158  293.929   8.1059  298.247   9.7887 -4.318054 12.70916     ? 
1 1 1   18    6   15 o   81.155   6.1418   43.861   6.6330  ?    52.355   9.9875   37.158   8.8722   88.107   8.4512   74.203   8.9143 13.90389 12.28361     ? 
1 1 1   18    6   16 o  230.294   5.2422  360.526   15.972  ?   335.999   24.198  379.461   21.261  223.187   8.0832  237.400   6.6771 -14.21288 10.48433     ? 
1 1 1   18    6   17 o  168.230   5.5927  190.599   12.586  ?   210.841   18.188  171.998   17.435  176.816   7.6690  159.643   8.1424 17.17226 11.18536     ? 
1 1 1   18    6   18 o  136.662   6.3422  126.562   11.477  ?   128.271   15.131  124.247   17.611  137.841   8.1838  135.482   9.6911 2.359177 12.68432     ? 
1 1 1   18    6   19 o  164.588   5.2593  182.262   11.490  ?   179.446   15.144  186.084   17.640  163.158   6.9200  166.017   7.9217 -2.859024 10.51853     ? 
1 1 1   18    6   20 o   39.119   8.3570   9.4449   5.0245  ?    4.3615   6.6612   16.154   7.6528   30.481   11.665   47.756   11.970 -17.27419 16.71391     ? 
1 1 1   18    6   21 o  187.955   5.5317  238.920   13.928  ?   225.139   19.699  252.696   19.695  182.490   8.0478  193.421   7.5915 -10.93095 11.06332     ? 
1 1 1   18    6   22 o  237.418   5.2927  383.463   16.649  ?   362.041   25.190  400.081   22.186  231.335   8.1182  243.501   6.7930 -12.16623 10.58536     ? 
1 1 1   18    6   23 o  185.902   4.8814  233.338   12.168  ?   242.166   17.354  224.802   17.065  189.372   6.8322  182.431   6.9739 6.941696 9.762861     ? 
1 1 1   18    6   24 f  232.344   5.1855  362.549   16.061  ?   343.060   21.349  387.965   24.379  225.272   7.0654  239.415   7.5918 -14.14345 10.37092     ? 
1 1 1   18    6   25 o  164.612   6.1799  187.573   12.693  ?   174.560   22.091  193.986   15.508  159.845   10.304  169.380   6.8259 -9.534973 12.35973     ? 
1 1 1   18    6   26 o   65.453   8.6314   29.335   7.0968  ?    35.298   11.832   25.984   8.8692   70.348   13.019   60.557   11.336 9.791298 17.26278     ? 
1 1 1   18    6   27 o  130.011   5.1430  114.709   8.9632  ?   110.532   12.705  118.849   12.647  127.623   7.4218  132.399   7.1217 -4.776268 10.28600     ? 
1 1 1   18    6   28 o  134.676   10.188  134.068   16.841  ?   146.910   20.767  109.403   28.781  146.043   10.602  123.308   17.401 22.73578 20.37648     ? 
1 1 1   18    6   29 o   38.403   8.1303   10.355   4.6681  ?    6.7598   6.8529   13.468   6.3761   33.485   12.008   43.321   10.964 -9.835690 16.26059     ? 
1 1 1   18    6   30 o   55.269   7.4684   21.746   5.3800  ?    18.392   7.8146   24.769   7.4179   50.460   11.763   60.078   9.2054 -9.617535 14.93685     ? 
1 1 1   18    6   31 o  142.995   5.0910  139.380   9.7609  ?   143.944   13.827  134.846   13.781  145.363   7.0918  140.627   7.3061 4.735764 10.18198     ? 
1 1 1   18    6   32 o   47.179   8.2120   16.112   5.2553  ?    20.673   7.4910   11.691   7.3747   53.721   10.771   40.636   12.399 13.08503 16.42404     ? 
1 1 1   18    6   33 o   65.564   7.7321   30.736   6.4928  ?    32.095   8.4966   28.828   10.066   68.164   9.2931   62.964   12.360 5.200268 15.46411     ? 
1 1 1   18    6   34 o  141.930   5.9980  138.962   11.410  ?   133.895   15.770  144.528   16.529  139.238   8.4439  144.622   8.5208 -5.384567 11.99596     ? 
1 1 1   18    6   35 o   41.878   8.6589   12.667   5.3067  ?    16.610   7.5898   8.8952   7.4225   47.402   11.943   36.355   12.541 11.04680 17.31790     ? 
1 1 1   18    6   36 o   92.867   7.4952   59.803   9.2007  ?    69.212   14.605   53.611   11.847   98.573   11.046   87.160   10.134 11.41350 14.99043     ? 
1 1 1   18    6   37 o   24.021   7.3397  -1.5387   4.5962  ?    3.3394   6.4867  -6.4568   6.5133   28.122   11.283   19.921   9.3906 8.200768 14.67937     ? 
1 1 1   18    6   38 o   59.983   7.6629   26.111   6.0355  ?    27.509   8.5829   24.744   8.4887   62.168   10.293   57.798   11.355 4.369682 15.32572     ? 
1 1 1   18    6   39 o   66.002   8.9372   34.427   7.1688  ?    27.638   12.355   37.874   8.8021   58.729   15.469   73.276   8.9557 -14.54707 17.87441     ? 
1 1 1   18    6   40 o   49.761   8.9114   19.260   5.9027  ?    18.593   9.2066   19.725   7.6916   48.581   13.594   50.940   11.526 -2.358974 17.82272     ? 
1 1 1   18    6   41 o   66.262   10.189   35.016   8.8076  ?    31.512   12.404   38.579   12.509   62.386   15.006   70.139   13.788 -7.752686 20.37875     ? 
1 1 1   18    6   42 o   58.311   8.3228   26.504   6.2838  ?    27.077   9.0034   25.960   8.7743   58.918   11.804   57.704   11.736 1.214294 16.64562     ? 
1 1 1   18    6   43 o   23.253   7.4282  -1.9760   4.9048  ?   -1.1962   7.3545  -2.6006   6.5824   24.418   10.927   22.088   10.066 2.329105 14.85632     ? 
1 1 1   18    6   44 o   24.394   7.6286  -0.9997   4.9900  ?    3.2152   7.4856  -4.3706   6.6943   27.944   11.754   20.844   9.7272 7.100094 15.25716     ? 
1 1 1   18    6   45 o   37.350   9.2660   11.391   5.7711  ?    13.612   8.3997   9.4053   7.9426   39.964   13.348   34.736   12.856 5.227825 18.53197     ? 
1 1 1   18    6   46 o   36.974   9.0862   12.312   5.6896  ?    14.814   7.5040   8.9284   8.7263   40.702   12.523   33.246   13.169 7.455921 18.17247     ? 
1 1 1   18    7    0 f  238.530   8.2233  386.751   24.797  ?   381.699   42.259  389.404   30.623  236.928   13.396  240.132   9.5418 0.000000 0.000000     ? 
1 1 1   18    7    1 o  300.267   6.2501  604.931   24.713  ?   596.393   31.934  617.678   39.021  297.739   7.9964  302.795   9.6079 -5.055450 12.50013     ? 
1 1 1   18    7    2 o  272.699   5.9057  502.364   20.341  ?   494.758   35.167  506.188   24.935  270.981   9.6756  274.418   6.7744 -3.437134 11.81138     ? 
1 1 1   18    7    3 o  199.061   5.1428  266.697   13.527  ?   265.073   20.985  267.851   17.694  198.496   7.8819  199.627   6.6082 -1.130905 10.28554     ? 
1 1 1   18    7    4 o  523.793   6.3104  1848.98   43.863  ?   1838.05   66.991  1857.18   58.032  522.277   9.5630  525.309   8.2362 -3.032104 12.62083     ? 
1 1 1   18    7    5 o   97.455   5.3123   64.011   6.9241  ?    62.021   10.088   65.783   9.5206   96.007   7.8341   98.902   7.1769 -2.894798 10.62451     ? 
1 1 1   18    7    6 o  201.315   4.7398  272.602   12.792  ?   268.148   18.293  276.863   17.895  199.695   6.8295  202.934   6.5741 -3.238922 9.479525     ? 
1 1 1   18    7    7 f  112.399   6.3728   87.931   8.7786  ?    78.018   15.585   92.537   10.624  107.489   10.810  117.309   6.7522 -9.819710 12.74558     ? 
1 1 1   18    7    8 o  279.292   5.2837  526.476   19.497  ?   515.592   30.138  534.308   25.567  276.716   8.1201  281.867   6.7626 -5.150543 10.56733     ? 
1 1 1   18    7    9 o  122.368   6.0804   99.927   9.2933  ?   103.527   16.620   98.290   11.209  123.856   10.004  120.880   6.9135 2.975830 12.16087     ? 
1 1 1   18    7   10 o  397.659   6.0597  1065.44   32.318  ?   1088.96   45.965  1042.45   45.447  402.009   8.5245  393.310   8.6148 8.698517 12.11950     ? 
1 1 1   18    7   11 o   48.683   8.2635   14.730   5.5115  ?    7.4263   6.9461   27.144   9.0558   34.940   12.127   62.426   11.228 -27.48566 16.52708     ? 
1 1 1   18    7   12 o  155.454   5.8751  163.780   11.609  ?   165.829   14.344  159.891   19.765  156.993   6.8117  153.914   9.5742 3.078552 11.75012     ? 
1 1 1   18    7   13 o   61.774   6.6328   26.448   5.2916  ?    22.730   7.7184   29.746   7.2687   57.112   10.461   66.436   8.1570 -9.324146 13.26553     ? 
1 1 1   18    7   14 o  113.471   5.4573   86.485   8.1715  ?    88.268   12.815   85.262   10.608  114.408   8.3508  112.533   7.0280 1.874649 10.91459     ? 
1 1 1   18    7   15 o  175.528   5.5311  207.682   13.020  ?   211.825   18.609  203.709   18.223  177.242   7.8276  173.815   7.8165 3.427292 11.06210     ? 
1 1 1   18    7   16 o  122.566   6.3615   97.923   10.229  ?   119.314   16.739   85.172   12.923  132.828   9.3951  112.303   8.5793 20.52489 12.72291     ? 
1 1 1   18    7   17 o  171.041   6.3278  200.305   14.027  ?   187.241   22.583  208.511   17.899  166.254   10.127  175.829   7.5895 -9.574692 12.65557     ? 
1 1 1   18    7   18 o  226.034   5.2630  347.504   15.733  ?   325.447   23.905  364.359   20.897  219.530   8.1185  232.538   6.6998 -13.00883 10.52603     ? 
1 1 1   18    7   19 o  189.480   5.2515  244.720   13.163  ?   225.410   19.866  259.834   17.575  182.634   8.1096  196.325   6.6743 -13.69145 10.50293     ? 
1 1 1   18    7   20 o  214.134   5.5552  309.791   15.952  ?   301.264   22.403  318.562   22.721  211.134   7.9108  217.134   7.8013 -5.999741 11.11045     ? 
1 1 1   18    7   21 o  188.838   5.1858  238.944   13.038  ?   226.378   17.244  255.715   19.921  183.141   7.0200  194.534   7.6349 -11.39264 10.37165     ? 
1 1 1   18    7   22 o  186.396   4.8325  234.705   12.073  ?   225.322   17.112  244.005   17.037  182.657   6.9847  190.135   6.6804 -7.478165 9.665098     ? 
1 1 1   18    7   23 o  132.112   5.0754  118.010   8.9926  ?   116.421   12.751  119.583   12.684  131.217   7.2448  133.007   7.1099 -1.789886 10.15077     ? 
1 1 1   18    7   24 o  193.412   4.8700  252.778   12.628  ?   263.651   18.051  242.356   17.673  197.500   6.8142  189.324   6.9595 8.175690 9.740057     ? 
1 1 1   18    7   25 o  207.879   4.8517  292.521   13.522  ?   282.710   19.141  302.294   19.104  204.365   6.9828  211.393   6.7377 -7.027374 9.703400     ? 
1 1 1   18    7   26 o  114.279   6.6260   89.148   9.8916  ?    89.424   15.902   88.974   12.633  114.187   10.383  114.370   8.2351 -0.1829300 13.25205     ? 
1 1 1   18    7   27 o   50.785   7.9688   18.487   5.2964  ?    16.151   7.4769   20.840   7.5037   47.417   11.803   54.152   10.710 -6.735371 15.93759     ? 
1 1 1   18    7   28 o  209.892   5.6495  300.188   15.903  ?   296.391   22.314  304.107   22.672  208.548   7.9773  211.235   8.0018 -2.686874 11.29896     ? 
1 1 1   18    7   29 o  134.298   5.1010  122.572   9.1842  ?   127.933   13.109  117.404   12.871  137.204   7.1233  131.393   7.3032 5.811264 10.20191     ? 
1 1 1   18    7   30 f   96.483   6.0171   64.544   7.6412  ?    59.198   11.701   68.519   10.090   92.730   9.4074  100.236   7.5048 -7.506264 12.03416     ? 
1 1 1   18    7   31 o  129.014   5.1789  113.392   8.9593  ?   116.092   12.863  110.847   12.486  130.498   7.3485  127.530   7.2996 2.968536 10.35789     ? 
1 1 1   18    7   32 o   67.160   6.9597   31.208   6.2418  ?    31.710   8.4851   30.615   9.2144   67.851   9.3235   66.469   10.335 1.381744 13.91932     ? 
1 1 1   18    7   33 o   85.165   6.4765   50.448   7.2966  ?    51.928   9.6507   48.473   11.148   86.870   8.2826   83.459   9.9588 3.410332 12.95299     ? 
1 1 1   18    7   34 o   30.275   8.1926   4.8050   4.6484  ?    5.1943   6.6242   4.4273   6.5246   30.812   11.670   29.738   11.501 1.074116 16.38515     ? 
1 1 1   18    7   35 o   50.566   9.3827   19.776   6.3164  ?    16.104   10.951   21.607   7.7321   46.706   15.225   54.426   10.971 -7.720139 18.76539     ? 
1 1 1   18    7   36 o   91.550   6.2028   58.603   7.5935  ?    58.667   10.354   58.528   11.170   91.753   8.4136   91.346   9.1164 0.4074936 12.40553     ? 
1 1 1   18    7   37 o   56.771   8.5532   24.161   6.2694  ?    23.761   8.3243   24.684   9.5301   56.543   11.370   56.999   12.781 -0.4556580 17.10639     ? 
1 1 1   18    7   38 o   27.795   8.1644   2.0176   5.0410  ?    3.6779   7.2408   0.4560   7.0224   29.549   11.898   26.040   11.184 3.509010 16.32876     ? 
1 1 1   18    7   39 o   22.932   7.4129  -3.5328   5.0573  ?   -7.0235   8.3084  -1.4782   6.3742   22.822   10.710   23.043   10.252 -0.2206650 14.82578     ? 
1 1 1   18    7   40 o   34.258   7.4448   5.2681   5.4203  ?  -12.8097   8.5318   17.503   7.0188   20.427   9.9175   48.088   11.106 -27.66087 14.88952     ? 
1 1 1   18    7   41 o   32.274   7.7218   3.1736   5.4149  ?    15.318   7.3255 -11.4544   8.0399   44.472   12.002   20.076   9.7187 24.39559 15.44365     ? 
1 1 1   18    7   42 o   49.517   9.4767   20.546   6.4774  ?    22.448   8.5468   17.980   9.9284   52.938   12.275   46.095   14.441 6.843769 18.95336     ? 
1 1 1   18    7   43 o   59.988   8.2150   28.501   6.4192  ?    22.772   9.2168   33.898   8.9456   52.493   13.125   67.482   9.8832 -14.98945 16.43010     ? 
1 1 1   18    7   44 o   37.701   9.1023   11.382   5.7161  ?    15.694   8.2063   7.3188   7.9665   42.931   13.075   32.471   12.667 10.46029 18.20459     ? 
1 1 1   18    7   45 o   32.215   8.1858   5.1964   5.5284  ?    15.560   7.7881  -5.3299   7.8489   42.468   12.694   21.962   10.339 20.50571 16.37165     ? 
1 1 1   18    8    0 o  259.354   6.7709  454.093   23.480  ?   456.237   33.364  451.988   33.051  259.959   9.5983  258.749   9.5527 -0.000000 0.000000     ? 
1 1 1   18    8    1 o   78.867   5.7267   42.497   5.8796  ?    44.769   7.5799   39.064   9.3160   81.593   6.9260   76.141   9.1219 5.451836 11.45330     ? 
1 1 1   18    8    2 o   44.936   7.5215   13.819   4.5949  ?    20.405   6.8327   8.3808   6.2083   54.197   9.7581   35.674   11.449 18.52331 15.04294     ? 
1 1 1   18    8    3 o  118.729   4.9430   94.756   7.8639  ?    95.886   11.406   93.732   10.856  119.396   7.1225  118.061   6.8557 1.335945 9.885930     ? 
1 1 1   18    8    4 o   31.068   7.9238   5.1904   4.1483  ?    6.8416   6.6704   4.1490   5.2973   33.861   11.877   28.276   10.492 5.584763 15.84755     ? 
1 1 1   18    8    5 o  184.748   4.7303  229.488   11.716  ?   230.723   16.843  228.329   16.309  185.223   6.7795  184.273   6.5984 0.9498596 9.460511     ? 
1 1 1   18    8    6 o  177.619   5.0738  210.993   11.950  ?   220.370   18.511  204.292   15.648  180.946   7.6269  174.292   6.6934 6.653915 10.14752     ? 
1 1 1   18    8    7 o  348.565   7.1045  820.207   33.205  ?   796.525   46.967  843.872   46.951  343.501   10.194  353.629   9.8985 -10.12781 14.20897     ? 
1 1 1   18    8    8 o   88.261   7.2057   56.188   7.9215  ?    40.557   12.695   66.155   10.137   77.390   12.230   99.132   7.6240 -21.74194 14.41139     ? 
1 1 1   18    8    9 o  214.663   7.8127  315.493   19.194  ?   303.915   38.802  319.245   22.086  211.561   13.674  217.765   7.5615 -6.203522 15.62550     ? 
1 1 1   18    8   10 o  104.457   7.5988   63.843   9.3635  ?    95.921   19.756   54.549   10.634  118.968   12.381   89.947   8.8140 29.02062 15.19759     ? 
1 1 1   18    8   11 o  201.664   5.1967  276.884   13.775  ?   256.783   21.296  291.343   18.062  195.213   8.1334  208.116   6.4707 -12.90280 10.39336     ? 
1 1 1   18    8   12 o  268.952   5.6083  487.504   20.228  ?   482.104   28.768  492.785   28.448  267.464   8.0190  270.439   7.8427 -2.975250 11.21658     ? 
1 1 1   18    8   13 o  115.418   6.6983   91.957   9.9570  ?    82.374   16.061   97.939   12.690  110.295   10.857  120.541   7.8486 -10.24604 13.39668     ? 
1 1 1   18    8   14 o  192.785   5.8534  257.810   13.400  ?   235.478   25.268  266.547   15.805  186.524   10.100  199.046   5.9200 -12.52203 11.70689     ? 
1 1 1   18    8   15 o  195.297   5.2025  257.862   13.473  ?   251.921   20.539  262.350   17.849  193.236   7.9245  197.358   6.7429 -4.121414 10.40499     ? 
1 1 1   18    8   16 o  321.989   5.4210  702.582   23.156  ?   675.858   35.078  723.222   30.827  316.386   8.2660  327.592   7.0157 -11.20618 10.84194     ? 
1 1 1   18    8   17 o   76.513   6.2851   39.150   6.4140  ?    44.847   9.6591   34.657   8.5784   81.440   8.8425   71.586   8.9341 9.853477 12.57014     ? 
1 1 1   18    8   18 o  282.449   5.9597  536.482   21.391  ?   548.729   36.859  530.264   26.266  284.504   9.6591  280.395   6.9840 4.108734 11.91947     ? 
1 1 1   18    8   19 o  149.463   5.3951  151.987   10.653  ?   143.986   16.307  157.944   14.070  145.904   8.3328  153.022   6.8552 -7.117905 10.79023     ? 
1 1 1   18    8   20 o  114.625   5.1998   88.942   7.9699  ?    81.384   11.315   96.385   11.228  109.744   7.6868  119.507   7.0046 -9.763123 10.39957     ? 
1 1 1   18    8   21 o  165.278   5.5922  184.845   12.392  ?   183.805   17.758  185.832   17.300  164.802   8.0337  165.754   7.7813 -0.9521942 11.18432     ? 
1 1 1   18    8   22 o  199.829   5.9851  276.485   15.144  ?   289.561   18.828  252.527   25.485  207.055   6.7796  192.604   9.8651 14.45099 11.97011     ? 
1 1 1   18    8   23 o  196.430   5.1982  261.272   13.587  ?   262.610   18.140  259.562   20.508  197.116   6.8610  195.745   7.8110 1.371414 10.39638     ? 
1 1 1   18    8   24 o   36.983   8.2483   9.2546   4.6351  ?    11.243   6.4747   7.1643   6.6383   39.977   11.474   33.988   11.852 5.989155 16.49653     ? 
1 1 1   18    8   25 o   64.143   6.6209   28.058   5.6928  ?    29.379   8.2017   26.829   7.9080   65.604   9.3207   62.682   9.4059 2.922638 13.24184     ? 
1 1 1   18    8   26 o   85.012   6.5877   51.478   7.1516  ?    40.778   11.234   58.770   9.2735   76.978   10.880   93.047   7.4305 -16.06867 13.17541     ? 
1 1 1   18    8   27 o   53.589   8.7637   20.638   6.1339  ?    21.548   9.3175   19.942   8.1487   54.530   12.935   52.647   11.828 1.882408 17.52745     ? 
1 1 1   18    8   28 o  166.473   4.9225  188.183   10.991  ?   190.607   15.614  185.802   15.474  167.540   6.9482  165.407   6.9747 2.132706 9.844981     ? 
1 1 1   18    8   29 o   84.868   6.5888   50.367   7.3356  ?    55.230   9.7443   44.007   11.144   89.931   8.0782   79.804   10.411 10.12702 13.17765     ? 
1 1 1   18    8   30 o  122.845   5.2053  102.877   8.5722  ?   107.703   12.256   98.255   11.994  125.689   7.2701  120.000   7.4516 5.688957 10.41056     ? 
1 1 1   18    8   31 o   45.429   8.6252   14.985   5.4261  ?    17.697   7.5858   12.144   7.7647   49.442   11.633   41.417   12.738 8.024960 17.25033     ? 
1 1 1   18    8   32 o   88.540   6.2485   53.869   7.3318  ?    53.118   9.6266   54.906   11.314   87.981   8.1576   89.099   9.4672 -1.117920 12.49694     ? 
1 1 1   18    8   33 o   22.076   6.9291  -3.8782   4.3049  ?    1.9917   6.4400  -8.6198   5.7881   26.859   11.067   17.293   8.3406 9.565475 13.85827     ? 
1 1 1   18    8   34 f   94.179   6.3038   61.418   7.8595  ?    62.577   12.170   60.588   10.294   94.691   9.5819   93.666   8.1937 1.024643 12.60750     ? 
1 1 1   18    8   35 o   73.585   8.4158   39.306   7.7900  ?    39.508   12.826   39.187   9.8057   72.507   13.690   74.663   9.7915 -2.156082 16.83158     ? 
1 1 1   18    8   36 o   62.236   7.9637   27.710   6.3452  ?    42.083   9.7031   16.971   8.3870   77.251   9.3645   47.222   12.884 30.02896 15.92735     ? 
1 1 1   18    8   37 o   29.881   8.3497   4.1288   5.0104  ?    2.1278   7.2678   5.9412   6.9167   28.000   11.666   31.762   11.949 -3.762745 16.69938     ? 
1 1 1   18    8   38 f   24.196   7.5149  -1.5040   4.8449  ?   -5.2675   7.0737   1.8214   6.6493   21.718   10.090   26.675   11.140 -4.956692 15.02985     ? 
1 1 1   18    8   39 o   49.392   8.7159   18.880   5.7821  ?    16.564   8.2693   21.096   8.0881   46.162   12.871   52.621   11.756 -6.458672 17.43188     ? 
1 1 1   18    8   40 o   56.180   9.7508   24.843   7.2616  ?    26.738   10.896   23.328   9.7401   57.926   14.146   54.435   13.424 3.490410 19.50168     ? 
1 1 1   18    8   41 o   27.683   8.2040   2.3936   5.1300  ?    3.6188   7.4829   1.3072   7.0465   29.083   11.951   26.283   11.243 2.800201 16.40791     ? 
1 1 1   18    8   42 o   37.199   9.2295   9.3807   6.1329  ?    2.9062   8.3091   17.129   9.0899   29.071   12.314   45.327   13.751 -16.25672 18.45908     ? 
1 1 1   18    8   43 o   30.852   8.3297   5.5447   5.2029  ?   -0.1512   7.5892   10.596   7.1468   25.297   11.224   36.406   12.311 -11.10911 16.65947     ? 
1 1 1   18    8   44 o   31.309   8.6243   5.9955   5.4726  ?    1.5542   7.8590   10.177   7.6252   26.894   11.691   35.724   12.682 -8.829805 17.24862     ? 
1 1 1   18    8   45 o   39.403   9.3077   13.890   5.7725  ?    12.439   7.8628   15.585   8.5016   37.514   12.910   41.293   13.412 -3.779068 18.61541     ? 
1 1 1   18    9    0 o  226.866   8.2989  355.495   23.672  ?   330.283   40.009  369.076   29.364  220.026   13.678  233.706   9.4019 0.000000 0.000000     ? 
1 1 1   18    9    1 o  214.918   5.7170  312.438   15.634  ?   315.543   19.324  306.554   26.599  216.612   6.6511  213.223   9.3006 3.388519 11.43404     ? 
1 1 1   18    9    2 o  149.587   5.4631  150.436   10.954  ?   156.434   15.837  144.934   15.168  152.441   7.7454  146.734   7.7066 5.707321 10.92619     ? 
1 1 1   18    9    3 o   66.377   7.2283   31.439   6.0087  ?    22.616   8.8796   38.892   8.1610   56.757   12.037   75.998   8.0060 -19.24163 14.45656     ? 
1 1 1   18    9    4 o  153.713   5.4575  158.721   11.236  ?   171.075   16.282  147.490   15.525  159.419   7.6144  148.007   7.8204 11.41177 10.91504     ? 
1 1 1   18    9    5 o  213.293   5.4374  306.345   15.548  ?   304.109   22.298  308.461   21.691  212.521   7.8224  214.065   7.5546 -1.543900 10.87481     ? 
1 1 1   18    9    6 o  182.052   5.4306  223.607   13.233  ?   212.285   19.003  234.264   18.437  177.541   7.9801  186.563   7.3677 -9.022247 10.86121     ? 
1 1 1   18    9    7 o  114.903   6.3246   89.904   9.4610  ?    85.199   15.125   92.927   12.126  112.329   10.039  117.477   7.6956 -5.148315 12.64924     ? 
1 1 1   18    9    8 f  242.382   5.1977  399.077   16.606  ?   374.272   25.538  417.247   21.858  235.703   8.0780  249.061   6.5430 -13.35750 10.39547     ? 
1 1 1   18    9    9 o  474.164   6.8522  1516.99   41.053  ?   1520.95   71.218  1515.02   50.239  474.094   11.200  474.233   7.8982 -0.1387329 13.70441     ? 
1 1 1   18    9   10 o   91.972   7.0863   58.444   7.6592  ?    54.452   14.754   59.916   8.9614   89.601   12.276   94.342   7.0818 -4.741402 14.17250     ? 
1 1 1   18    9   11 o  116.217   6.5800   93.754   9.1040  ?    85.577   17.092   96.993   10.757  112.386   11.338  120.047   6.6806 -7.660675 13.16002     ? 
1 1 1   18    9   12 o  142.810   5.2000  135.742   9.8153  ?   146.974   15.484  128.197   12.691  147.644   7.8190  137.975   6.8574 9.668839 10.40000     ? 
1 1 1   18    9   13 o  152.184   6.0928  154.617   12.207  ?   165.448   19.477  147.610   15.665  156.440   9.2821  147.929   7.8950 8.510696 12.18559     ? 
1 1 1   18    9   14 o  144.289   5.9569  143.095   10.859  ?   132.819   18.455  148.537   13.430  140.079   9.8224  148.498   6.7424 -8.418869 11.91384     ? 
1 1 1   18    9   15 o  142.364   5.1524  135.918   9.7817  ?   143.165   14.792  130.286   13.040  145.689   7.5695  139.039   6.9924 6.649277 10.30486     ? 
1 1 1   18    9   16 o  189.076   5.1195  241.450   12.866  ?   238.508   19.486  243.724   17.132  187.979   7.7285  190.173   6.7162 -2.193787 10.23903     ? 
1 1 1   18    9   17 o  139.707   5.9134  132.581   10.534  ?   129.980   17.832  133.976   13.056  138.468   9.6011  140.946   6.9059 -2.477722 11.82679     ? 
1 1 1   18    9   18 o   84.712   5.7112   48.673   6.4629  ?    43.987   9.1898   53.258   9.0910   80.629   8.4974   88.795   7.6330 -8.166191 11.42230     ? 
1 1 1   18    9   19 o   95.561   5.8160   60.986   7.4067  ?    54.145   9.8438   69.912   11.245   89.466   8.2031  101.657   8.2470 -12.19089 11.63203     ? 
1 1 1   18    9   20 o  299.905   5.3995  610.131   21.460  ?   594.809   32.767  621.638   28.397  296.395   8.2421  303.414   6.9777 -7.018860 10.79909     ? 
1 1 1   18    9   21 o  128.131   5.3875  110.257   9.1637  ?   116.690   14.165  105.627   12.017  131.256   8.0456  125.006   7.1673 6.249863 10.77506     ? 
1 1 1   18    9   22 o   47.090   8.2408   14.908   5.5794  ?    25.483   8.3552   6.3965   7.4955   60.219   10.738   33.962   12.503 26.25656 16.48166     ? 
1 1 1   18    9   23 o   96.679   5.9094   63.476   7.6063  ?    63.458   10.161   63.499   11.472   96.737   7.8309   96.621   8.8521 0.1166153 11.81878     ? 
1 1 1   18    9   24 o  141.381   5.4255  135.946   10.178  ?   137.758   13.496  133.557   15.498  142.604   7.0560  140.157   8.2438 2.446472 10.85109     ? 
1 1 1   18    9   25 o   81.070   5.8493   44.809   6.3385  ?    40.417   8.9345   49.260   8.9937   77.007   8.6500   85.132   7.8762 -8.124947 11.69858     ? 
1 1 1   18    9   26 o   60.856   7.2322   26.669   5.5747  ?    18.902   8.0463   33.840   7.7307   51.242   11.930   70.469   8.1789 -19.22721 14.46440     ? 
1 1 1   18    9   27 o   86.740   6.6662   52.553   7.6066  ?    44.267   11.269   59.487   10.309   80.113   10.487   93.367   8.2322 -13.25387 13.33239     ? 
1 1 1   18    9   28 o  107.053   5.7619   79.022   8.1834  ?    86.152   11.145   70.681   12.055  112.514   7.3848  101.592   8.8467 10.92243 11.52380     ? 
1 1 1   18    9   29 o   83.642   7.3809   47.527   8.1907  ?    41.862   10.673   55.644   12.776   77.754   10.233   89.531   10.639 -11.77639 14.76183     ? 
1 1 1   18    9   30 o   40.734   8.6989   11.707   5.2397  ?    14.452   7.3676   8.8970   7.4533   44.692   12.026   36.775   12.572 7.916992 17.39775     ? 
1 1 1   18    9   31 o   44.555   8.9819   14.718   5.7696  ?    17.917   7.5190   10.137   8.9974   49.703   11.506   39.406   13.795 10.29745 17.96371     ? 
1 1 1   18    9   32 o   96.653   5.7453   64.550   7.3714  ?    75.783   10.509   53.671   10.342  105.161   7.4505   88.144   8.7477 17.01720 11.49056     ? 
1 1 1   18    9   33 o   32.681   8.6883   5.0703   5.2224  ?    9.8722   8.2553   1.8666   6.7431   38.178   13.223   27.185   11.274 10.99306 17.37660     ? 
1 1 1   18    9   34 o  101.701   6.4158   72.609   8.6717  ?    65.245   12.675   79.089   11.890   96.504   9.7917  106.898   8.2928 -10.39336 12.83158     ? 
1 1 1   18    9   35 o   36.801   8.5105   9.6086   4.8431  ?    10.858   7.0522   8.4938   6.6627   38.591   12.183   35.011   11.887 3.579823 17.02102     ? 
1 1 1   18    9   36 o   37.004   8.4403   7.6825   5.3860  ?    17.494   8.2148   0.2849   7.1331   47.965   12.604   26.043   11.229 21.92210 16.88055     ? 
1 1 1   18    9   37 o   46.973   9.1614   17.024   5.9958  ?    14.275   9.2284   19.032   7.8874   43.608   13.954   50.337   11.874 -6.729214 18.32276     ? 
1 1 1   18    9   38 o   34.887   8.8598   7.9383   5.3819  ?    11.111   7.7859   5.0353   7.4478   38.757   12.847   31.017   12.204 7.740007 17.71960     ? 
1 1 1   18    9   39 o   31.336   8.8042   5.0030   5.5397  ?    4.1379   7.7713   5.8967   7.8989   30.339   12.287   32.333   12.613 -1.993654 17.60850     ? 
1 1 1   18    9   40 f   22.838   7.3800  -3.8935   4.9525  ?   -0.8650   7.8169  -5.9242   6.4011   25.853   11.434   19.823   9.3337 6.029722 14.75996     ? 
1 1 1   18    9   41 o   51.251   9.1988   21.400   6.3900  ?    17.652   8.8784   25.427   9.2041   46.197   13.488   56.305   12.512 -10.10822 18.39760     ? 
1 1 1   18    9   42 o   27.752   8.3339   1.7518   5.6434  ?    5.5619   7.4420  -3.4041   8.6570   30.665   12.157   24.838   11.403 5.826591 16.66789     ? 
1 1 1   18    9   43 o   57.954   8.3245   27.611   6.4721  ?    41.753   9.3458   14.578   8.9716   74.743   9.3223   41.165   13.794 33.57856 16.64909     ? 
1 1 1   18    9   44 o   54.904   8.6683   25.121   6.2421  ?    28.964   8.9635   21.503   8.6977   59.676   11.616   50.133   12.869 9.542698 17.33659     ? 
1 1 1   18    9   45 o   30.856   8.4356   6.6232   5.1320  ?    2.7734   6.9715   11.177   7.5824   26.056   11.165   35.655   12.648 -9.599335 16.87111     ? 
1 1 1   18   10    0 o  132.672   8.1237  118.526   13.722  ?   111.507   17.095  131.239   23.006  127.536   10.141  137.807   12.694 -0.000000 0.000000     ? 
1 1 1   18   10    1 o  193.636   5.0238  250.678   12.957  ?   239.359   17.178  265.616   19.734  188.627   6.7895  198.645   7.4065 -10.01811 10.04758     ? 
1 1 1   18   10    2 o  237.664   5.1224  379.899   16.123  ?   381.788   24.881  378.531   21.169  238.107   7.7906  237.221   6.6530 0.8858795 10.24482     ? 
1 1 1   18   10    3 o  105.402   5.7961   74.605   8.1809  ?    79.683   11.976   70.163   11.202  108.752   8.2102  102.051   8.1836 6.701248 11.59220     ? 
1 1 1   18   10    4 o  242.764   4.7759  397.180   15.521  ?   372.376   22.094  421.348   21.809  235.239   7.0024  250.288   6.4965 -15.04968 9.551833     ? 
1 1 1   18   10    5 o  234.040   4.7450  368.646   14.888  ?   363.110   21.291  373.942   20.827  232.307   6.8329  235.773   6.5857 -3.466705 9.489976     ? 
1 1 1   18   10    6 o  189.520   4.7146  242.246   11.955  ?   227.809   17.147  255.901   16.677  183.987   6.9484  195.055   6.3742 -11.06786 9.429281     ? 
1 1 1   18   10    7 o   93.928   6.1193   57.514   7.2812  ?    65.472   12.923   53.812   8.8132   98.457   9.7857   89.398   7.3499 9.059418 12.23853     ? 
1 1 1   18   10    8 o  258.945   5.2401  454.780   17.889  ?   433.150   27.624  470.404   23.478  253.494   8.1245  264.396   6.6202 -10.90167 10.48020     ? 
1 1 1   18   10    9 o  191.795   5.6713  244.192   13.752  ?   259.309   24.160  236.946   16.726  195.962   9.1916  187.628   6.6461 8.334106 11.34269     ? 
1 1 1   18   10   10 o  103.423   6.2152   73.307   7.9530  ?    69.355   14.135   75.137   9.6200  101.213   10.412  105.634   6.7897 -4.420845 12.43044     ? 
1 1 1   18   10   11 f  120.931   6.2672  101.512   9.2409  ?    92.092   16.651  105.704   11.109  116.571   10.650  125.291   6.6101 -8.720047 12.53434     ? 
1 1 1   18   10   12 o   32.607   8.5487   4.4822   4.4289  ?    9.1212   8.9510   2.9783   5.0965   38.971   13.751   26.243   10.161 12.72777 17.09750     ? 
1 1 1   18   10   13 o  135.496   5.1689  123.855   9.2617  ?   123.295   14.333  124.257   12.136  135.173   7.9051  135.820   6.6617 -0.6470490 10.33779     ? 
1 1 1   18   10   14 o  181.199   5.1497  220.712   12.384  ?   226.118   19.041  216.749   16.303  183.050   7.7554  179.349   6.7773 3.700592 10.29940     ? 
1 1 1   18   10   15 o   62.222   7.9135   26.738   6.4414  ?    23.366   8.9354   30.386   9.2941   57.534   11.969   66.910   10.356 -9.376026 15.82708     ? 
1 1 1   18   10   16 o   80.967   5.5976   44.315   6.0601  ?    48.952   8.6629   39.872   8.4806   85.141   7.5857   76.793   8.2334 8.348213 11.19514     ? 
1 1 1   18   10   17 o  202.766   5.1725  276.939   13.923  ?   281.889   21.354  273.279   18.363  204.248   7.7948  201.285   6.8014 2.963348 10.34491     ? 
1 1 1   18   10   18 o  156.758   5.9386  168.419   11.824  ?   173.180   14.665  159.573   19.989  160.207   6.8245  153.308   9.7208 6.899338 11.87715     ? 
1 1 1   18   10   19 o   76.178   6.1995   40.194   6.1543  ?    29.721   8.7852   50.287   8.6240   66.107   9.9079   86.250   7.4546 -20.14296 12.39908     ? 
1 1 1   18   10   20 o  129.448   4.9692  113.234   8.6274  ?   113.810   12.279  112.672   12.124  129.769   7.0545  129.127   7.0003 0.6425018 9.938372     ? 
1 1 1   18   10   21 o   63.845   7.9683   29.540   6.2668  ?    24.706   10.397   32.298   7.8538   58.701   13.489   68.988   8.4875 -10.28682 15.93668     ? 
1 1 1   18   10   22 o   45.286   8.7618   14.558   5.3468  ?    14.284   8.8857   14.714   6.6945   45.122   13.575   45.450   11.081 -0.3286705 17.52367     ? 
1 1 1   18   10   23 o  132.145   5.3818  117.993   9.4488  ?   121.965   14.488  115.052   12.464  133.979   8.0622  130.311   7.1312 3.668365 10.76351     ? 
1 1 1   18   10   24 o   42.335   8.4997   12.264   5.4151  ?    5.8645   7.5954   18.878   7.7224   33.306   12.523   51.364   11.496 -18.05750 16.99948     ? 
1 1 1   18   10   25 o  141.732   8.1225  142.416   14.911  ?   122.636   23.326  156.083   19.389  132.544   13.121  150.921   9.5783 -18.37735 16.24502     ? 
1 1 1   18   10   26 o  117.025   5.1860   93.152   8.1357  ?    91.786   11.646   94.455   11.370  116.155   7.4753  117.894   7.1902 -1.739410 10.37202     ? 
1 1 1   18   10   27 o  103.922   5.8776   74.265   8.0285  ?    71.036   12.519   76.522   10.464  101.786   9.1696  106.058   7.3556 -4.271599 11.75525     ? 
1 1 1   18   10   28 o  117.650   5.6988   95.993   8.8595  ?   107.260   12.064   82.804   13.053  125.489   7.1674  109.813   8.8618 15.67584 11.39756     ? 
1 1 1   18   10   29 o   40.807   8.7160   10.992   5.8613  ?    19.015   8.0935   2.1439   8.4998   51.172   12.000   30.443   12.644 20.72879 17.43191     ? 
1 1 1   18   10   30 o  136.434   6.4810  128.645   11.032  ?   129.673   13.391  126.472   19.461  137.938   7.2377  134.930   10.753 3.007309 12.96196     ? 
1 1 1   18   10   31 o   79.996   6.5932   44.661   6.9812  ?    46.936   9.3132   41.743   10.547   82.575   8.4086   77.417   10.158 5.158524 13.18637     ? 
1 1 1   18   10   32 o   67.433   7.8012   32.596   6.8186  ?    31.783   10.325   33.225   9.0803   65.907   12.127   68.959   9.8172 -3.051819 15.60241     ? 
1 1 1   18   10   33 o   44.844   9.2222   14.925   5.8560  ?    14.248   8.9629   15.429   7.7354   44.054   13.708   45.634   12.341 -1.579330 18.44446     ? 
1 1 1   18   10   34 o   78.320   6.8320   43.150   7.1528  ?    47.839   10.259   38.714   9.9785   82.610   9.2583   74.030   10.049 8.579727 13.66390     ? 
1 1 1   18   10   35 o   62.429   8.1416   28.838   6.5580  ?    29.794   9.5669   27.990   9.0071   63.338   11.692   61.519   11.333 1.818760 16.28314     ? 
1 1 1   18   10   36 o   36.005   8.7555   8.9758   5.1419  ?    10.175   7.1360   7.6813   7.4157   37.591   12.291   34.419   12.472 3.172054 17.51090     ? 
1 1 1   18   10   37 o   54.712   8.6801   23.520   6.4398  ?    14.756   9.6696   30.505   8.6327   43.999   14.304   65.426   9.8373 -21.42683 17.36024     ? 
1 1 1   18   10   38 o   63.621   7.2737   29.174   6.1913  ?    30.448   9.1510   28.097   8.4078   64.789   10.530   62.454   10.037 2.335388 14.54749     ? 
1 1 1   18   10   39 o   30.239   9.3507  -4.6804   7.8408  ?    8.3488   11.570 -15.7467   10.663   37.790   15.101   22.688   11.031 15.10228 18.70140     ? 
1 1 1   18   10   40 o   33.492   9.0789   5.9909   5.6463  ?    11.999   9.3862   2.5838   7.0682   39.495   14.065   27.490   11.483 12.00503 18.15775     ? 
1 1 1   18   10   41 f   20.214   6.7105  -7.1680   4.7176  ?   -1.0347   6.9765 -12.3351   6.4035   23.951   10.685   16.476   8.1208 7.475109 13.42109     ? 
1 1 1   18   10   42 o   31.526   8.7707   4.3039   5.7888  ?   -1.7146   7.6300   12.467   8.8861   24.200   10.953   38.852   13.702 -14.65184 17.54134     ? 
1 1 1   18   10   43 o   39.794   9.5038   13.701   6.3292  ?    16.952   7.9569   8.1000   10.444   44.882   12.665   34.707   14.173 10.17506 19.00762     ? 
1 1 1   18   10   44 o   36.202   9.5192   11.000   6.1026  ?    8.6720   7.9219   14.397   9.5708   32.999   12.698   39.405   14.185 -6.405960 19.03842     ? 
1 1 1   18   11    0 o  239.724   8.3075  396.136   24.907  ?   372.284   42.747  408.396   30.647  233.600   13.752  245.849   9.3242 -0.000000 0.000000     ? 
1 1 1   18   11    1 o  199.401   5.3468  267.861   14.289  ?   281.582   20.284  254.344   20.132  204.490   7.3951  194.313   7.7244 10.17776 10.69369     ? 
1 1 1   18   11    2 o  277.840   5.8728  520.491   20.613  ?   520.091   35.748  520.690   25.230  277.519   9.6037  278.162   6.7624 -0.6427917 11.74570     ? 
1 1 1   18   11    3 f  135.170   5.7129  121.574   9.7978  ?   127.954   17.055  118.430   11.970  137.681   9.2354  132.659   6.7272 5.021713 11.42580     ? 
1 1 1   18   11    4 o  201.403   5.7231  274.789   14.521  ?   269.386   25.198  277.475   17.768  199.735   9.4056  203.071   6.5233 -3.336441 11.44629     ? 
1 1 1   18   11    5 o  274.128   5.8061  499.253   20.163  ?   529.131   35.263  484.739   24.577  279.906   9.3925  268.350   6.8282 11.55655 11.61218     ? 
1 1 1   18   11    6 o  139.305   5.6160  125.150   9.9615  ?   148.784   17.621  114.048   12.077  148.464   8.8486  130.147   6.9181 18.31711 11.23202     ? 
1 1 1   18   11    7 o  240.915   5.8647  397.714   17.702  ?   374.006   30.693  409.531   21.669  235.180   9.7302  246.650   6.5498 -11.47089 11.72932     ? 
1 1 1   18   11    8 o  179.934   5.0398  217.087   12.014  ?   224.712   18.638  211.667   15.715  182.566   7.6114  177.303   6.6080 5.263107 10.07967     ? 
1 1 1   18   11    9 o  141.900   5.4678  136.258   10.371  ?   126.030   14.876  145.929   14.466  136.661   8.1155  147.138   7.3298 -10.47725 10.93561     ? 
1 1 1   18   11   10 f  211.697   4.7256  302.093   13.404  ?   295.288   19.267  308.476   18.661  209.360   6.8610  214.033   6.5002 -4.673584 9.451247     ? 
1 1 1   18   11   11 o  111.777   4.9772   84.713   7.4153  ?    77.605   10.795   91.065   10.204  107.272   7.5024  116.281   6.5423 -9.008858 9.954303     ? 
1 1 1   18   11   12 o   70.113   6.5513   33.134   5.8832  ?    33.685   9.9545   32.839   7.2933   70.468   10.532   69.757   7.7949 0.7116928 13.10262     ? 
1 1 1   18   11   13 o  130.512   5.3051  112.311   9.1138  ?   128.417   14.686  102.225   11.622  137.898   7.9402  123.125   7.0376 14.77309 10.61015     ? 
1 1 1   18   11   14 o   46.474   7.9054   14.693   4.7379  ?    17.877   7.8717   12.885   5.9330   50.228   11.872   42.719   10.442 7.508671 15.81081     ? 
1 1 1   18   11   15 o  289.440   6.0113  568.822   22.015  ?   560.727   37.911  572.940   27.041  287.450   9.8329  291.429   6.9179 -3.979431 12.02258     ? 
1 1 1   18   11   16 o  329.284   5.0534  731.881   22.319  ?   732.798   31.623  730.969   31.506  329.487   7.1554  329.081   7.1379 0.4062195 10.10689     ? 
1 1 1   18   11   17 o  100.203   5.3047   68.050   7.1037  ?    61.855   10.099   74.116   9.9939   95.637   7.8729  104.768   7.1118 -9.130867 10.60946     ? 
1 1 1   18   11   18 o   41.393   7.2403   11.308   4.8198  ?    21.033   6.7178   0.9906   6.9191   55.672   8.9963   27.114   11.347 28.55792 14.48060     ? 
1 1 1   18   11   19 o  200.516   4.8027  271.578   12.914  ?   279.894   18.364  263.444   18.163  203.566   6.7258  197.465   6.8576 6.100586 9.605397     ? 
1 1 1   18   11   20 o  120.156   5.0979   97.595   8.2030  ?   105.427   11.774   90.207   11.435  124.863   7.0301  115.450   7.3845 9.413338 10.19578     ? 
1 1 1   18   11   21 o  107.364   5.2446   78.073   7.5508  ?    79.099   10.818   77.099   10.544  108.045   7.4647  106.683   7.3688 1.361206 10.48912     ? 
1 1 1   18   11   22 o  185.159   5.2702  234.265   12.878  ?   221.954   19.779  243.324   16.967  180.699   8.1606  189.620   6.6712 -8.921051 10.54038     ? 
1 1 1   18   11   23 o  147.874   5.6702  148.685   11.241  ?   149.028   16.168  148.363   15.638  148.007   8.1441  147.740   7.8916 0.2666168 11.34041     ? 
1 1 1   18   11   24 o  249.000   5.3197  417.528   17.579  ?   447.385   27.254  396.258   23.004  256.371   7.9258  241.630   7.0978 14.74043 10.63942     ? 
1 1 1   18   11   25 o   58.032   8.0349   23.876   5.9496  ?    25.167   9.3212   22.989   7.7287   59.153   12.155   56.910   10.512 2.242798 16.06985     ? 
1 1 1   18   11   26 o   36.169   8.0815   7.5140   4.8736  ?    1.2718   6.5842   15.079   7.2482   26.606   11.096   45.733   11.752 -19.12735 16.16297     ? 
1 1 1   18   11   27 o   31.094   8.0987   5.0075   4.8023  ?   -1.0896   7.7505   8.8071   6.1184   26.449   11.551   35.739   11.354 -9.290375 16.19737     ? 
1 1 1   18   11   28 o   37.867   8.0772   10.254   5.0547  ?    0.8886   8.3881   15.594   6.3339   29.148   12.361   46.585   10.400 -17.43683 16.15437     ? 
1 1 1   18   11   29 o   66.443   8.4749   30.720   7.3359  ?    37.201   11.294   25.991   9.6481   73.017   11.532   59.868   12.422 13.14879 16.94982     ? 
1 1 1   18   11   30 o   43.391   10.045   13.059   6.5290  ?    12.460   8.1118   14.160   11.002   41.763   13.048   45.019   15.275 -3.255962 20.08926     ? 
1 1 1   18   11   31 o   41.157   8.3376   12.035   5.3798  ?    4.1479   7.8245   19.107   7.4090   31.160   12.430   51.155   11.116 -19.99458 16.67512     ? 
1 1 1   18   11   32 f   50.944   8.9029   19.611   6.0357  ?    16.928   9.3410   21.534   7.9084   47.601   13.817   54.286   11.232 -6.684402 17.80584     ? 
1 1 1   18   11   33 o   70.427   6.9947   35.025   6.5802  ?    32.434   9.4703   37.444   9.1496   67.717   10.427   73.138   9.3268 -5.421661 13.98939     ? 
1 1 1   18   11   34 o   24.188   7.4366  -0.5931   4.4653  ?    1.3247   6.8679  -1.9975   5.8770   26.598   11.227   21.779   9.7550 4.818979 14.87313     ? 
1 1 1   18   11   35 o  118.520   5.7260   97.820   9.0678  ?    97.597   12.299   98.086   13.421  118.565   7.7340  118.475   8.4459 0.9080505E-01 11.45202     ? 
1 1 1   18   11   36 o   61.015   7.6583   27.128   6.1184  ?    26.176   8.8625   27.994   8.4572   59.309   11.556   62.722   10.053 -3.412926 15.31668     ? 
1 1 1   18   11   37 o   26.526   7.8342   1.3015   4.8873  ?   -3.7867   7.6449   4.8183   6.3557   23.587   10.787   29.465   11.364 -5.878284 15.66836     ? 
1 1 1   18   11   38 o   78.600   7.9881   45.379   8.3805  ?    45.518   12.462   45.265   11.323   78.362   11.857   78.839   10.708 -0.4768982 15.97628     ? 
1 1 1   18   11   39 o   48.181   8.1071   16.065   6.4866  ?    0.6894   8.8742   33.704   9.5052   28.494   12.404   67.868   10.442 -39.37461 16.21421     ? 
1 1 1   18   11   40 o   37.876   9.3439   8.2777   6.6671  ?    20.540   10.070  -1.2924   8.8961   49.160   14.368   26.592   11.950 22.56793 18.68782     ? 
1 1 1   18   11   41 o   28.467   7.7529   1.1200   5.1105  ?   -9.0303   7.2460   11.166   7.2088   19.440   9.3647   37.495   12.358 -18.05497 15.50576     ? 
1 1 1   18   11   42 o   33.156   9.3796   7.4162   6.3240  ?    8.7478   8.0945   5.3301   10.132   34.126   12.906   32.186   13.614 1.939808 18.75926     ? 
1 1 1   18   11   43 o   19.781   6.6451  -6.2534   4.8052  ?   -4.5987   6.7196  -7.9851   6.8741   20.572   9.6472   18.990   9.1413 1.582161 13.29025     ? 
1 1 1   18   12    0 o  168.860   7.2030  181.135   14.595  ?   224.706   28.627  165.832   16.965  181.331   11.887  156.390   8.1379 -0.000000 0.000000     ? 
1 1 1   18   12    1 o  118.891   5.2506   95.328   8.3483  ?    96.122   11.403   94.410   12.256  119.449   7.1171  118.333   7.7217 1.116089 10.50130     ? 
1 1 1   18   12    2 o  136.541   4.8251  125.174   8.8208  ?   135.934   12.853  115.592   12.128  142.078   6.7443  131.004   6.9021 11.07433 9.650123     ? 
1 1 1   18   12    3 o  181.157   4.7171  221.278   11.444  ?   214.201   16.474  227.879   15.910  178.330   6.8874  183.985   6.4473 -5.654953 9.434154     ? 
1 1 1   18   12    4 o  201.654   4.7202  274.497   12.736  ?   258.546   18.272  289.571   17.762  195.907   6.9536  207.401   6.3850 -11.49405 9.440417     ? 
1 1 1   18   12    5 o  332.171   5.0036  743.170   22.289  ?   759.277   31.911  727.827   31.145  335.682   7.0875  328.661   7.0650 7.020844 10.00729     ? 
1 1 1   18   12    6 f   83.310   5.4785   47.002   6.0753  ?    45.131   9.0671   48.526   8.1841   81.767   8.2674   84.854   7.1908 -3.087128 10.95707     ? 
1 1 1   18   12    7 f  222.176   4.7160  332.604   14.045  ?   328.252   20.153  336.715   19.583  220.742   6.8067  223.610   6.5293 -2.867294 9.432021     ? 
1 1 1   18   12    8 o  179.117   4.6956  215.776   11.272  ?   224.621   16.340  207.744   15.571  182.610   6.6712  175.623   6.6099 6.987228 9.391275     ? 
1 1 1   18   12    9 o   97.166   5.1212   63.599   6.6514  ?    64.313   9.8469   63.000   9.0203   97.647   7.5182   96.685   6.9556 0.9624634 10.24230     ? 
1 1 1   18   12   10 o  229.528   4.7350  354.807   14.572  ?   362.005   20.949  348.060   20.284  231.775   6.7388  227.281   6.6537 4.494293 9.470060     ? 
1 1 1   18   12   11 o   84.491   5.3758   48.719   6.0183  ?    43.704   8.9342   52.884   8.1431   80.416   8.2830   88.566   6.8548 -8.150497 10.75157     ? 
1 1 1   18   12   12 o  135.097   4.8218  123.540   8.6993  ?   116.701   12.683  129.617   11.955  131.511   7.1899  138.683   6.4268 -7.171738 9.643602     ? 
1 1 1   18   12   13 o  265.721   5.2513  476.246   18.424  ?   479.536   28.745  473.953   24.002  266.344   8.0462  265.099   6.7502 1.245087 10.50269     ? 
1 1 1   18   12   14 o  139.607   5.2262  133.474   9.5624  ?   121.801   14.830  141.781   12.511  134.192   8.2393  145.021   6.4316 -10.82916 10.45233     ? 
1 1 1   18   12   15 o  120.466   5.6392   94.822   8.3894  ?   106.673   15.595   89.995   9.9523  125.407   9.2710  115.526   6.4227 9.881706 11.27846     ? 
1 1 1   18   12   16 o  288.878   5.3730  566.268   20.564  ?   577.685   27.204  551.047   31.411  292.486   6.9342  285.270   8.2093 7.215424 10.74597     ? 
1 1 1   18   12   17 o  223.531   4.7934  337.405   14.370  ?   344.755   20.450  330.237   20.197  225.942   6.7479  221.119   6.8097 4.822723 9.586792     ? 
1 1 1   18   12   18 f  190.857   4.7989  246.310   12.265  ?   229.549   17.301  263.245   17.390  184.279   6.9996  197.434   6.5668 -13.15547 9.597835     ? 
1 1 1   18   12   19 o  119.049   5.0202   96.214   7.9860  ?    88.072   11.416  104.015   11.175  114.046   7.4632  124.052   6.7163 -10.00634 10.04031     ? 
1 1 1   18   12   20 o   31.895   7.8054   6.2026   4.1862  ?    3.5407   6.1619   8.4843   5.7049   28.582   11.143   35.209   10.933 -6.626652 15.61080     ? 
1 1 1   18   12   21 o  115.812   5.1648   91.043   8.0136  ?    86.691   11.393   95.304   11.273  113.033   7.5149  118.591   7.0872 -5.557823 10.32968     ? 
1 1 1   18   12   22 o   42.686   8.0193   13.098   4.7471  ?    9.9555   6.8916   15.935   6.5484   38.102   12.045   47.270   10.591 -9.167934 16.03866     ? 
1 1 1   18   12   23 o  133.059   5.0716  120.167   9.0473  ?   125.313   12.925  115.223   12.668  135.868   7.0925  130.249   7.2513 5.619843 10.14318     ? 
1 1 1   18   12   24 o  125.217   5.5324  106.456   9.1946  ?   109.285   14.135  104.380   12.106  126.525   8.3291  123.910   7.2839 2.615158 11.06478     ? 
1 1 1   18   12   25 o  204.435   5.3452  287.293   14.422  ?   267.108   22.003  302.494   19.095  197.766   8.2949  211.104   6.7437 -13.33769 10.69033     ? 
1 1 1   18   12   26 o  137.660   5.0481  129.097   9.3163  ?   124.703   13.197  133.463   13.154  135.285   7.2726  140.036   7.0031 -4.751236 10.09627     ? 
1 1 1   18   12   27 o  112.422   5.7177   86.828   8.5215  ?    89.067   11.317   83.896   12.951  114.287   7.3823  110.556   8.7333 3.731102 11.43542     ? 
1 1 1   18   12   28 o  156.847   5.8734  168.850   12.306  ?   151.568   17.399  186.151   17.408  148.629   8.7275  165.066   7.8624 -16.43697 11.74681     ? 
1 1 1   18   12   29 o  116.870   5.5411   93.936   8.6274  ?    96.758   11.657   90.518   12.829  118.982   7.3045  114.758   8.3344 4.224632 11.08229     ? 
1 1 1   18   12   30 o   79.049   8.6874   45.309   8.8836  ?    37.750   12.533   52.943   12.594   71.356   13.591   86.743   10.825 -15.38647 17.37476     ? 
1 1 1   18   12   31 o   29.438   8.1878   3.9220   4.7967  ?    0.9464   7.7031   5.8066   6.1303   27.836   11.827   31.040   11.326 -3.203712 16.37556     ? 
1 1 1   18   12   32 o   56.930   7.9347   23.887   5.8799  ?    19.785   8.6998   27.337   7.9779   51.380   12.697   62.480   9.5197 -11.10039 15.86947     ? 
1 1 1   18   12   33 f   20.902   6.7451  -5.5648   4.4172  ?    0.5447   6.4364 -11.0041   6.0732   25.141   10.750   16.663   8.1507 8.477362 13.49029     ? 
1 1 1   18   12   34 o   42.862   9.3657   12.814   5.9150  ?    8.9763   7.5298   18.998   9.5588   36.114   12.621   49.610   13.841 -13.49542 18.73144     ? 
1 1 1   18   12   35 o   35.807   11.537  -4.3546   12.039  ?  -13.5836   20.707   0.3573   14.796   35.694   16.801   35.920   15.817 -0.2256508 23.07452     ? 
1 1 1   18   12   36 o   73.434   7.4414   39.011   7.2394  ?    38.759   11.087   39.199   9.5580   72.790   11.356   74.078   9.6195 -1.287300 14.88287     ? 
1 1 1   18   12   37 o   60.943   7.8888   26.090   6.1720  ?    35.184   10.219   20.868   7.7439   69.384   10.981   52.501   11.329 16.88262 15.77751     ? 
1 1 1   18   12   38 o   63.158   8.1264   29.133   6.5431  ?    33.190   10.795   26.778   8.2265   65.511   12.744   60.806   10.087 4.705662 16.25278     ? 
1 1 1   18   12   39 o   28.351   8.3241   2.9161   5.4097  ?   -3.9453   9.4970   6.2117   6.5819   25.859   11.898   30.843   11.645 -4.984358 16.64816     ? 
1 1 1   18   12   40 o   45.148   10.047   16.694   6.5628  ?    19.290   11.113   15.305   8.1322   47.074   15.336   43.222   12.983 3.852112 20.09367     ? 
1 1 1   18   12   41 o   31.781   9.3470   5.5618   6.5836  ?    6.2395   8.9676   4.7696   9.6963   32.126   13.128   31.436   13.309 0.6893635 18.69397     ? 
1 1 1   18   12   42 o   31.214   9.2057   5.2502   6.3879  ?    4.6973   8.6619   5.9096   9.4584   30.358   12.700   32.070   13.331 -1.712076 18.41148     ? 
1 1 1   18   12   43 o   31.052   8.7931   7.0039   5.5581  ?    8.0499   8.0867   6.0673   7.6521   32.191   12.701   29.914   12.164 2.277033 17.58626     ? 
1 1 1   18   13    0 o  325.863   8.0161  709.075   30.561  ?   740.171   60.695  698.514   35.372  329.839   13.774  321.888   8.2048 -0.000000 0.000000     ? 
1 1 1   18   13    1 o  179.006   4.6863  215.707   11.247  ?   219.537   16.198  212.141   15.628  180.532   6.6892  177.479   6.5649 3.052887 9.372517     ? 
1 1 1   18   13    2 o  209.329   4.7099  294.674   13.207  ?   316.656   19.069  274.411   18.309  216.833   6.5567  201.825   6.7633 15.00848 9.419793     ? 
1 1 1   18   13    3 o  186.373   5.0504  235.110   12.430  ?   228.341   19.200  239.993   16.308  183.966   7.7812  188.780   6.4405 -4.813522 10.10084     ? 
1 1 1   18   13    4 o  328.973   4.9894  729.304   22.012  ?   736.186   31.473  722.715   30.798  330.482   7.1001  327.465   7.0118 3.017151 9.978816     ? 
1 1 1   18   13    5 o  267.479   4.8037  481.822   17.229  ?   492.137   24.754  472.131   23.994  270.247   6.8289  264.710   6.7579 5.536987 9.607468     ? 
1 1 1   18   13    6 o  121.751   4.8545   99.747   7.9102  ?   102.158   11.633   97.673   10.788  123.101   7.0456  120.400   6.6801 2.701469 9.708992     ? 
1 1 1   18   13    7 o  172.306   4.6903  200.584   10.810  ?   190.389   15.612  209.975   14.983  168.052   6.9260  176.560   6.3267 -8.508423 9.380651     ? 
1 1 1   18   13    8 o   73.338   5.8006   37.609   5.5048  ?    29.609   8.3518   43.754   7.3198   66.114   9.4181   80.563   6.7739 -14.44917 11.60114     ? 
1 1 1   18   13    9 o  157.044   4.7426  167.238   9.9308  ?   153.191   14.425  179.892   13.692  150.684   7.1373  163.404   6.2471 -12.71930 9.485116     ? 
1 1 1   18   13   10 o  119.489   5.3790   98.960   8.3212  ?    85.182   13.075  108.340   10.788  112.187   8.6888  126.791   6.3436 -14.60386 10.75807     ? 
1 1 1   18   13   11 o  159.317   4.7402  171.105   10.110  ?   172.242   14.781  170.106   13.860  159.789   6.8964  158.846   6.5053 0.9426575 9.480475     ? 
1 1 1   18   13   12 o  194.415   4.7207  255.212   12.289  ?   249.200   17.779  260.712   17.006  192.183   6.8971  196.647   6.4474 -4.463608 9.441357     ? 
1 1 1   18   13   13 o  149.734   5.1679  151.856   10.334  ?   156.703   14.111  146.250   15.176  152.375   6.9041  147.093   7.6918 5.282181 10.33586     ? 
1 1 1   18   13   14 f  144.871   5.9394  142.032   10.661  ?   142.557   19.186  141.797   12.824  144.786   9.8796  144.956   6.5956 -0.1693420 11.87886     ? 
1 1 1   18   13   15 o  234.352   5.0381  376.248   15.165  ?   352.768   24.960  389.987   19.093  228.198   8.1548  240.505   5.9185 -12.30663 10.07617     ? 
1 1 1   18   13   16 o   71.064   6.7126   34.444   6.2878  ?    34.851   8.1982   33.863   9.7988   71.672   8.5279   70.456   10.369 1.216072 13.42529     ? 
1 1 1   18   13   17 o  131.300   5.3484  116.531   9.3225  ?   115.315   12.305  118.168   14.283  130.584   7.0254  132.016   8.0662 -1.431442 10.69673     ? 
1 1 1   18   13   18 o  130.409   4.9792  115.218   8.6968  ?   108.301   12.317  122.095   12.281  126.465   7.2612  134.354   6.8151 -7.889038 9.958408     ? 
1 1 1   18   13   19 o  139.418   5.2646  132.615   9.7510  ?   138.717   13.111  125.063   14.586  143.150   6.8286  135.685   8.0147 7.465149 10.52927     ? 
1 1 1   18   13   20 o  171.794   4.8288  199.896   11.126  ?   199.685   15.796  200.104   15.675  171.697   6.8588  171.892   6.7989 -0.1946106 9.657530     ? 
1 1 1   18   13   21 o   65.332   6.2667   29.125   5.4821  ?    31.476   7.8484   26.886   7.6606   67.937   8.6130   62.728   9.1050 5.209286 12.53334     ? 
1 1 1   18   13   22 o   23.488   7.0354  -0.1454   3.9469  ?   -2.8299   5.6505   2.4122   5.5153   20.950   9.4588   26.026   10.417 -5.076208 14.07086     ? 
1 1 1   18   13   23 f   87.463   5.5999   52.143   6.5688  ?    52.841   9.2702   51.438   9.3091   88.063   7.8482   86.862   7.9902 1.201630 11.19987     ? 
1 1 1   18   13   24 o  146.071   5.2324  144.829   10.217  ?   140.694   13.815  149.822   15.180  143.843   7.1606  148.298   7.6315 -4.455078 10.46490     ? 
1 1 1   18   13   25 o   92.659   5.9489   58.370   7.3318  ?    62.321   11.249   55.452   9.6671   95.270   8.8033   90.048   8.0038 5.221451 11.89787     ? 
1 1 1   18   13   26 o  104.758   5.8007   74.046   8.0719  ?    82.701   12.519   67.888   10.560  109.846   8.4967   99.669   7.8993 10.17713 11.60145     ? 
1 1 1   18   13   27 o   57.149   8.6028   24.476   6.1884  ?    27.024   7.6302   19.580   10.579   62.695   9.0737   51.603   14.618 11.09221 17.20555     ? 
1 1 1   18   13   28 o   13.770   4.8747 -14.1442   3.7222  ?  -21.0628   6.3940 -10.5976   4.5780   14.009   7.0775   13.531   6.7052 0.4780111 9.749435     ? 
1 1 1   18   13   29 o   65.581   7.9594   31.439   6.6907  ?    25.788   9.8832   36.221   9.0907   58.997   12.853   72.165   9.3918 -13.16800 15.91872     ? 
1 1 1   18   13   30 o   87.937   7.2818   53.811   8.5470  ?    49.405   11.421   59.419   12.886   83.941   10.144   91.933   10.450 -7.992943 14.56370     ? 
1 1 1   18   13   31 o   40.678   8.8902   11.878   5.3288  ?    14.014   8.0274   10.195   7.1251   43.489   12.862   37.867   12.277 5.622742 17.78034     ? 
1 1 1   18   13   32 o   41.754   8.7597   12.890   5.2770  ?    15.009   7.7233   11.034   7.2272   44.639   12.437   38.869   12.340 5.769878 17.51948     ? 
1 1 1   18   13   33 o   36.305   7.0712   7.6810   4.6149  ?   -3.3334   6.5211   18.732   6.5318   22.001   10.023   50.609   9.9771 -28.60788 14.14233     ? 
1 1 1   18   13   34 o   45.985   8.5717   15.956   5.3591  ?    15.471   7.8226   16.385   7.3566   45.250   12.483   46.721   11.751 -1.471035 17.14341     ? 
1 1 1   18   13   35 o   56.058   8.2785   23.319   5.9976  ?    28.122   9.1321   19.676   7.9534   61.246   11.540   50.870   11.873 10.37585 16.55700     ? 
1 1 1   18   13   36 o   30.841   8.4679   4.8414   4.9492  ?    7.7273   7.9030   2.9792   6.3482   34.425   12.807   27.258   11.081 7.166969 16.93574     ? 
1 1 1   18   13   37 o   65.755   8.3187   29.141   6.8744  ?    48.042   11.965   19.827   8.3990   80.965   11.018   50.544   12.467 30.42076 16.63740     ? 
1 1 1   18   13   38 o   66.442   8.3787   33.506   6.9827  ?    35.806   11.751   32.250   8.6817   66.547   13.624   66.338   9.7570 0.2081528 16.75735     ? 
1 1 1   18   13   39 o   88.715   6.8776   56.956   8.0839  ?    66.075   12.703   50.750   10.480   94.288   10.045   83.141   9.3975 11.14669 13.75520     ? 
1 1 1   18   13   40 o   73.093   7.5681   41.099   7.2926  ?    39.935   11.230   41.949   9.5898   71.253   11.750   74.933   9.5414 -3.679985 15.13612     ? 
1 1 1   18   13   41 o   35.532   9.7450   9.1389   6.7762  ?    12.994   9.6944   5.4564   9.4752   39.263   14.255   31.800   13.291 7.462450 19.48991     ? 
1 1 1   18   13   42 o   22.837   7.5237  -3.9988   5.5268  ?   -6.1193   7.2317  -1.0209   8.5698   20.381   9.6918   25.294   11.511 -4.913593 15.04748     ? 
1 1 1   18   14    0 o  114.962   9.0344   99.611   11.150  ?    78.811   21.075  107.697   13.139  104.148   16.270  125.776   7.8587 -0.000000 0.000000     ? 
1 1 1   18   14    1 o   82.781   5.2783   46.293   5.8434  ?    45.634   8.5648   46.867   7.9926   82.208   7.7675   83.354   7.1489 -1.146255 10.55653     ? 
1 1 1   18   14    2 o  326.162   5.3502  715.001   23.240  ?   693.148   30.871  743.585   35.306  320.541   7.1803  331.783   7.9337 -11.24185 10.70043     ? 
1 1 1   18   14    3 o   99.363   5.6818   66.878   7.5492  ?    64.033   10.966   69.442   10.409   97.315   8.4009  101.412   7.6522 -4.096947 11.36358     ? 
1 1 1   18   14    4 o  104.250   5.3014   73.425   7.4000  ?    74.387   10.208   72.358   10.743  104.993   7.2483  103.507   7.7384 1.486832 10.60285     ? 
1 1 1   18   14    5 o  118.468   5.2070   94.812   8.2574  ?    96.052   11.369   93.427   12.014  119.315   7.1037  117.621   7.6149 1.694588 10.41391     ? 
1 1 1   18   14    6 o  240.587   5.1122  390.762   16.400  ?   391.670   22.045  389.637   24.541  240.984   6.8202  240.190   7.6174 0.7932281 10.22441     ? 
1 1 1   18   14    7 o  253.054   5.1267  431.128   17.310  ?   421.837   23.209  442.774   25.986  250.062   6.9196  256.045   7.5664 -5.983582 10.25336     ? 
1 1 1   18   14    8 o   98.083   5.4242   64.950   7.1131  ?    58.125   9.8985   72.239   10.228   92.731   7.9583  103.436   7.3725 -10.70487 10.84845     ? 
1 1 1   18   14    9 o  117.167   5.2077   92.547   8.1768  ?    88.900   11.277   96.590   11.873  114.741   7.3277  119.593   7.4018 -4.851173 10.41543     ? 
1 1 1   18   14   10 o  123.874   5.4990  103.905   9.1130  ?   100.960   13.262  106.538   12.543  122.168   8.0933  125.580   7.4469 -3.412079 10.99803     ? 
1 1 1   18   14   11 o  123.246   4.8586  102.649   7.9974  ?   101.291   11.827  103.794   10.855  122.454   7.2009  124.038   6.5247 -1.583427 9.717211     ? 
1 1 1   18   14   12 o   31.038   7.3214   6.3042   3.6060  ?    3.8670   6.0147   7.6718   4.5054   28.843   11.073   33.232   9.5812 -4.388430 14.64280     ? 
1 1 1   18   14   13 o  139.913   4.8183  131.729   9.0224  ?   139.752   13.312  124.911   12.271  143.826   6.9004  136.000   6.7268 7.826401 9.636662     ? 
1 1 1   18   14   14 o   72.502   7.1871   35.044   6.1890  ?    37.573   12.134   34.154   7.1953   73.965   12.231   71.038   7.5515 2.926987 14.37416     ? 
1 1 1   18   14   15 o  265.376   5.9060  483.612   18.651  ?   465.228   35.510  490.616   21.917  261.118   10.139  269.635   6.0602 -8.517700 11.81201     ? 
1 1 1   18   14   16 o   52.769   7.2375   18.212   4.7133  ?    24.706   8.3473   15.172   5.7108   59.172   10.920   46.367   9.5018 12.80412 14.47491     ? 
1 1 1   18   14   17 o  112.134   5.4724   84.432   8.1514  ?    79.291   10.685   91.590   12.608  108.155   7.3653  116.112   8.0958 -7.957367 10.94481     ? 
1 1 1   18   14   18 o  120.488   6.0480   99.227   9.2400  ?    97.678   15.827  100.028   11.381  119.468   9.8767  121.507   6.9832 -2.039848 12.09603     ? 
1 1 1   18   14   19 o   34.791   7.5842   7.5303   4.3027  ?    1.9632   6.0365   13.280   6.1347   26.455   10.786   43.127   10.665 -16.67191 15.16844     ? 
1 1 1   18   14   20 o  192.667   5.2298  251.726   13.348  ?   255.342   20.618  249.117   17.513  193.667   7.9370  191.668   6.8122 1.999252 10.45957     ? 
1 1 1   18   14   21 o   51.950   7.9656   19.581   5.4691  ?    23.072   7.3175   15.163   8.2319   58.000   9.4062   45.900   12.858 12.10044 15.93113     ? 
1 1 1   18   14   22 o  227.445   5.2700  350.522   15.957  ?   340.615   21.175  363.540   24.273  223.913   7.0504  230.978   7.8348 -7.064850 10.54005     ? 
1 1 1   18   14   23 o  117.288   5.5828   92.764   8.7135  ?    85.451   11.478  102.713   13.387  111.960   7.6431  122.615   8.1397 -10.65501 11.16567     ? 
1 1 1   18   14   24 o   27.964   7.0165   1.3971   4.1223  ?    10.048   5.9153  -6.7715   5.7479   37.608   11.018   18.320   8.6911 19.28829 14.03300     ? 
1 1 1   18   14   25 o   92.274   6.3983   58.942   7.8546  ?    52.543   11.387   64.751   10.849   87.288   9.7258   97.259   8.3163 -9.970932 12.79659     ? 
1 1 1   18   14   26 o   57.304   8.4241   23.823   6.2435  ?    24.525   8.4755   22.991   9.2321   58.447   11.219   56.162   12.569 2.285301 16.84816     ? 
1 1 1   18   14   27 o   30.739   7.1263   0.5442   4.4048  ?    14.365   6.9987  -8.5208   5.6682   44.372   11.621   17.106   8.2513 27.26616 14.25261     ? 
1 1 1   18   14   28 o   74.740   9.3173   45.842   7.9604  ?    29.408   14.204   53.366   9.6115   61.515   16.760   87.964   8.1463 -26.44953 18.63468     ? 
1 1 1   18   14   29 o   62.842   11.114   32.082   8.8333  ?    23.148   17.905   34.956   10.155   55.269   19.454   70.416   10.752 -15.14717 22.22732     ? 
1 1 1   18   14   30 o   39.048   9.2598   10.441   5.7976  ?    7.5318   7.9459   13.753   8.4780   34.928   12.871   43.167   13.315 -8.239376 18.51956     ? 
1 1 1   18   14   31 o   37.619   9.5607   8.5713   6.6089  ?    1.8630   9.5285   14.790   9.1743   30.936   13.150   44.302   13.882 -13.36532 19.12137     ? 
1 1 1   18   14   32 o   44.933   8.8405   15.477   5.5232  ?    13.444   8.6554   16.873   7.1736   42.390   13.509   47.475   11.407 -5.085201 17.68101     ? 
1 1 1   18   14   33 o   56.626   8.3926   24.043   6.1697  ?    21.563   9.6585   25.752   8.0191   52.981   13.540   60.271   9.9196 -7.289513 16.78517     ? 
1 1 1   18   14   34 o   64.255   7.0409   29.597   6.0344  ?    29.055   8.9560   30.048   8.1664   63.481   10.518   65.029   9.3626 -1.548397 14.08171     ? 
1 1 1   18   14   35 o   75.509   6.8982   40.184   6.9211  ?    47.000   10.700   35.281   9.0753   80.858   9.8659   70.160   9.6438 10.69775 13.79635     ? 
1 1 1   18   14   36 o   60.779   9.2000   29.001   7.6736  ?    43.893   11.015   14.958   10.696   77.677   10.572   43.882   15.059 33.79476 18.39999     ? 
1 1 1   18   14   37 o   60.732   8.2075   28.322   6.3772  ?    29.469   9.8233   27.487   8.3840   61.281   12.377   60.183   10.782 1.098103 16.41509     ? 
1 1 1   18   14   38 o   25.814   7.8533   0.9288   4.9540  ?    3.1242   7.1680  -1.0787   6.8546   27.911   11.604   23.718   10.586 4.192837 15.70657     ? 
1 1 1   18   14   39 o   37.600   8.2535   9.6398   5.3270  ?    19.657   7.9026   1.2972   7.2119   49.165   12.072   26.035   11.258 23.12972 16.50692     ? 
1 1 1   18   14   40 o   22.517   7.1086  -4.9372   5.1523  ?  -19.1900   8.3083   3.9689   6.5676   17.379   8.6797   27.655   11.260 -10.27650 14.21725     ? 
1 1 1   18   14   41 o   33.097   9.0893   8.3060   5.8926  ?    5.1200   9.3988   10.369   7.5638   30.838   13.082   35.356   12.623 -4.518356 18.17864     ? 
1 1 1   18   15    0 o  271.517   7.9231  497.614   28.799  ?    0.0000   0.0000  497.614   28.799  271.517   7.9231  271.517   7.9231 -0.000000 0.000000     ? 
1 1 1   18   15    1 o  197.172   5.4987  263.197   14.490  ?   236.635   20.421  290.127   20.562  187.064   8.1390  207.280   7.3959 -20.21616 10.99741     ? 
1 1 1   18   15    2 o   48.731   6.9412   16.842   4.3833  ?    14.073   6.7134   18.899   5.7870   44.598   11.230   52.864   8.1616 -8.265224 13.88233     ? 
1 1 1   18   15    3 o   47.605   6.8475   15.202   4.2871  ?    21.442   6.6031   10.655   5.6368   56.271   8.7485   38.939   10.536 17.33181 13.69495     ? 
1 1 1   18   15    4 o  112.220   4.8982   85.197   7.3380  ?    82.462   10.816   87.530   9.9881  110.509   7.2971  113.931   6.5361 -3.422356 9.796329     ? 
1 1 1   18   15    5 o   64.875   6.3778   29.289   5.2999  ?    22.819   7.5261   35.653   7.4646   57.117   10.198   72.634   7.6620 -15.51726 12.75561     ? 
1 1 1   18   15    6 o  148.710   5.1204  149.669   10.161  ?   152.770   13.777  145.969   15.047  150.460   6.8265  146.959   7.6336 3.501495 10.24071     ? 
1 1 1   18   15    7 f   84.599   5.7615   48.776   6.4906  ?    53.596   8.9927   43.536   9.3776   89.048   7.5291   80.150   8.7230 8.897781 11.52296     ? 
1 1 1   18   15    8 o  117.287   4.9284   94.584   7.6115  ?    78.864   11.203  108.062   10.374  107.977   7.7353  126.597   6.1091 -18.62082 9.856776     ? 
1 1 1   18   15    9 o  160.005   4.6954  172.516   10.060  ?   177.852   14.748  167.872   13.757  162.294   6.7747  157.717   6.5030 4.577072 9.390764     ? 
1 1 1   18   15   10 o   81.443   5.5935   44.720   5.9364  ?    45.734   9.6564   44.103   7.5267   82.093   8.7697   80.793   6.9455 1.300102 11.18697     ? 
1 1 1   18   15   11 o  115.746   5.2855   91.066   8.1664  ?    97.056   11.275   84.455   11.844  119.830   7.0148  111.662   7.9082 8.167389 10.57107     ? 
1 1 1   18   15   12 o  157.010   5.1071  167.381   10.696  ?   173.848   14.562  159.804   15.762  160.397   6.7686  153.622   7.6497 6.775543 10.21427     ? 
1 1 1   18   15   13 o  182.764   5.0875  226.164   12.418  ?   227.436   16.828  224.643   18.400  183.408   6.8406  182.121   7.5324 1.286407 10.17506     ? 
1 1 1   18   15   14 o  159.997   6.1211  174.492   12.912  ?   176.328   16.836  171.870   20.119  161.233   7.7852  158.760   9.4479 2.473236 12.24222     ? 
1 1 1   18   15   15 o  133.616   7.0460  122.444   12.560  ?   118.486   18.567  125.783   17.055  131.468   10.529  135.764   9.3658 -4.296219 14.09205     ? 
1 1 1   18   15   16 o   63.529   7.7730   28.907   6.2604  ?    39.535   8.9328   18.648   8.7765   76.169   8.7434   50.888   12.854 25.28084 15.54601     ? 
1 1 1   18   15   17 o   54.510   7.8212   20.763   5.4772  ?    18.250   7.1796   24.262   8.4716   50.587   10.903   58.433   11.217 -7.845558 15.64232     ? 
1 1 1   18   15   18 o   90.335   10.986   58.293   12.499  ?    57.329   15.671   59.977   20.719   90.700   12.882   89.970   17.799 0.7291641 21.97153     ? 
1 1 1   18   15   19 o  193.132   4.8125  253.084   12.466  ?   253.053   17.709  253.114   17.552  193.110   6.8371  193.154   6.7747 -0.4408264E-01 9.625062     ? 
1 1 1   18   15   20 o  138.658   4.9945  130.684   9.2706  ?   141.127   13.191  120.491   13.032  144.195   6.8203  133.121   7.2984 11.07390 9.989096     ? 
1 1 1   18   15   21 o  132.038   5.0356  118.633   8.9051  ?   111.332   12.591  125.940   12.596  127.914   7.3387  136.162   6.8971 -8.247711 10.07111     ? 
1 1 1   18   15   22 f   81.912   6.0547   46.606   6.5385  ?    41.899   9.8855   50.268   8.7177   77.992   9.4499   85.833   7.5723 -7.840927 12.10950     ? 
1 1 1   18   15   23 o  171.712   4.8836  200.750   11.242  ?   194.383   15.938  207.055   15.860  168.954   7.0331  174.469   6.7775 -5.514389 9.767244     ? 
1 1 1   18   15   24 o  103.348   6.2261   72.915   8.3930  ?    71.707   10.656   74.888   13.621  102.489   7.7519  104.207   9.7449 -1.717590 12.45213     ? 
1 1 1   18   15   25 o   83.744   7.3299   50.057   7.9556  ?    61.887   10.983   36.997   11.540   94.893   8.6288   72.596   11.851 22.29734 14.65973     ? 
1 1 1   18   15   26 o   46.200   8.3901   14.993   5.1240  ?    19.044   8.3700   12.565   6.4802   50.839   12.388   41.562   11.319 9.277401 16.78021     ? 
1 1 1   18   15   27 o   45.482   9.3553   15.683   5.8308  ?    12.465   10.950   16.956   6.8885   42.794   15.197   48.170   10.914 -5.375301 18.71054     ? 
1 1 1   18   15   28 o   51.248   10.247   17.408   6.3669  ?    25.234   13.745   15.270   7.1841   56.996   16.823   45.500   11.705 11.49589 20.49383     ? 
1 1 1   18   15   29 o   80.023   7.5156   48.636   7.2719  ?    34.790   11.413   58.099   9.4352   68.319   12.928   91.727   7.6688 -23.40756 15.03122     ? 
1 1 1   18   15   30 o   60.839   8.1537   27.688   6.3304  ?    29.882   8.2075   24.466   9.9459   65.107   9.3984   56.571   13.327 8.536129 16.30750     ? 
1 1 1   18   15   31 o   99.489   6.8889   69.077   9.0721  ?    63.927   11.753   76.667   14.270   95.260   9.1986  103.717   10.257 -8.456642 13.77780     ? 
1 1 1   18   15   32 o   73.874   7.8448   41.903   7.0487  ?    30.594   11.077   49.598   9.1374   63.334   13.455   84.413   8.0703 -21.07826 15.68955     ? 
1 1 1   18   15   33 o   60.842   7.5886   26.900   5.9530  ?    35.517   8.8523   19.786   8.0433   70.699   9.3350   50.985   11.967 19.71427 15.17729     ? 
1 1 1   18   15   34 o   64.021   7.4815   30.434   6.1560  ?    27.731   9.3192   32.527   8.1997   60.412   11.924   67.630   9.0393 -7.217690 14.96305     ? 
1 1 1   18   15   35 o   63.158   19.744   43.399   34.757  ?    67.386   46.175   12.039   52.796   70.967   29.473   55.349   26.282 15.61753 39.48890     ? 
1 1 1   18   15   36 o   35.774   7.9277   8.8368   5.0700  ?   -0.5868   7.6082   16.364   6.7997   25.529   11.286   46.020   11.136 -20.49087 15.85547     ? 
1 1 1   18   15   37 o   45.863   8.8044   16.998   5.6414  ?    20.778   8.0780   13.399   7.8818   51.019   12.005   40.707   12.882 10.31237 17.60881     ? 
1 1 1   18   15   38 o   31.501   8.6737   6.0927   5.3063  ?    8.8815   7.9168   3.8178   7.1501   34.608   12.830   28.394   11.676 6.214239 17.34746     ? 
1 1 1   18   15   39 o   55.798   8.6032   26.711   6.6917  ?    38.804   9.2572   13.477   9.6841   71.829   9.6085   39.768   14.274 32.06068 17.20640     ? 
1 1 1   18   15   40 o   33.876   8.2456   7.2476   5.4817  ?   -2.5707   7.8498   16.593   7.6582   23.632   10.853   44.119   12.417 -20.48734 16.49115     ? 
1 1 1   18   15   41 o   53.883   10.625   28.997   7.8271  ?    27.876   13.916   29.516   9.4665   49.687   17.170   58.079   12.521 -8.392673 21.25004     ? 
1 1 1   18   16    0 o  107.653   9.5024   89.734   10.659  ?    67.188   19.845   98.877   12.637   94.924   17.283  120.382   7.9045 -0.000000 0.000000     ? 
1 1 1   18   16    1 o   43.078   8.5764   12.970   5.1561  ?    11.803   6.9829   14.369   7.6456   41.097   11.951   45.059   12.304 -3.962273 17.15277     ? 
1 1 1   18   16    2 o  163.149   5.8919  183.531   12.139  ?   190.415   15.008  170.508   20.643  167.951   6.6623  158.347   9.7196 9.603897 11.78379     ? 
1 1 1   18   16    3 o  181.290   5.8636  226.063   13.443  ?   233.392   16.619  212.191   22.864  185.933   6.6637  176.648   9.6499 9.285019 11.72712     ? 
1 1 1   18   16    4 o  118.255   5.3089   94.567   8.3946  ?    94.330   11.426   94.844   12.375  118.133   7.2107  118.377   7.7938 -0.2436905 10.61780     ? 
1 1 1   18   16    5 o  322.765   5.3792  703.348   23.113  ?   692.477   30.751  717.465   35.042  320.067   7.1631  325.463   8.0271 -5.396423 10.75844     ? 
1 1 1   18   16    6 o  203.007   5.0378  277.934   13.530  ?   282.549   21.015  274.666   17.682  204.316   7.6683  201.698   6.5358 2.617493 10.07567     ? 
1 1 1   18   16    7 o  144.709   5.9404  144.904   10.953  ?   152.093   13.717  132.260   18.192  150.037   6.8162  139.380   9.7309 10.65671 11.88075     ? 
1 1 1   18   16    8 o  200.154   5.7168  269.096   14.705  ?   263.158   18.248  280.092   24.833  197.323   6.8947  202.985   9.1209 -5.662659 11.43358     ? 
1 1 1   18   16    9 o  252.762   5.8721  433.599   18.938  ?   433.909   23.434  433.014   32.154  253.345   6.8962  252.179   9.5062 1.165970 11.74414     ? 
1 1 1   18   16   10 o  111.019   5.7310   83.378   8.4548  ?    99.860   12.341   68.798   11.607  121.410   7.5781  100.628   8.5993 20.78235 11.46196     ? 
1 1 1   18   16   11 o  102.685   5.3852   71.540   7.4068  ?    72.721   10.261   70.255   10.703  103.603   7.3839  101.767   7.8409 1.836792 10.77042     ? 
1 1 1   18   16   12 o  163.952   5.0988  181.686   11.177  ?   176.941   15.135  187.379   16.578  161.655   6.9801  166.249   7.4344 -4.593506 10.19768     ? 
1 1 1   18   16   13 o  143.906   4.7978  140.676   9.2142  ?   134.718   13.555  145.795   12.564  140.985   7.1678  146.827   6.3794 -5.841751 9.595549     ? 
1 1 1   18   16   14 o  106.789   5.6623   77.484   8.0941  ?    78.212   11.851   76.847   11.081  107.216   8.2410  106.361   7.7673 0.8547440 11.32454     ? 
1 1 1   18   16   15 o  122.783   5.7127  102.388   9.3615  ?   104.484   14.011  100.698   12.582  123.836   8.4354  121.730   7.7060 2.106400 11.42532     ? 
1 1 1   18   16   16 o  107.587   8.9931   78.787   8.5867  ?    83.117   24.306   78.170   9.1785  107.733   16.821  107.441   6.3691 0.2915649 17.98625     ? 
1 1 1   18   16   17 o  159.695   5.2769  173.907   11.146  ?   170.574   17.161  176.338   14.659  158.174   8.0886  161.216   6.7790 -3.042419 10.55372     ? 
1 1 1   18   16   18 o   54.974   7.7745   21.642   5.5899  ?    25.210   7.6742   17.609   8.1586   60.615   9.4391   49.334   12.356 11.28077 15.54896     ? 
1 1 1   18   16   19 o  103.007   5.5901   72.207   7.5995  ?    73.157   11.885   71.550   9.8839  103.431   8.5672  102.583   7.1834 0.8482132 11.18029     ? 
1 1 1   18   16   20 o  204.358   5.5516  285.217   15.208  ?   283.579   21.857  286.755   21.174  203.720   7.9988  204.996   7.7007 -1.276352 11.10323     ? 
1 1 1   18   16   21 o  228.887   5.2735  355.285   16.011  ?   371.925   24.767  343.338   20.987  233.213   7.9177  224.560   6.9676 8.653107 10.54696     ? 
1 1 1   18   16   22 o  141.177   6.0718  134.354   11.402  ?   117.900   15.024  156.699   17.508  131.170   8.5393  151.185   8.6341 -20.01468 12.14358     ? 
1 1 1   18   16   23 o   34.951   8.5157   7.8899   4.8284  ?    7.2710   6.5611   8.6210   7.1312   33.777   11.783   36.125   12.298 -2.348076 17.03139     ? 
1 1 1   18   16   24 f  125.226   5.4709  107.411   9.1629  ?   107.018   12.488  107.869   13.486  125.076   7.4439  125.375   8.0193 -0.2992401 10.94170     ? 
1 1 1   18   16   25 o  101.350   6.9609   71.332   8.6486  ?    72.387   15.837   70.884   10.324  101.087   11.681  101.612   7.5748 -0.5255508 13.92171     ? 
1 1 1   18   16   26 o   90.597   7.1001   59.512   7.9183  ?    51.850   13.772   63.296   9.6780   85.237   12.046   95.958   7.5193 -10.72086 14.20018     ? 
1 1 1   18   16   27 o   73.188   7.0995   39.733   6.4192  ?    29.611   9.8313   47.255   8.4751   63.529   11.977   82.847   7.6268 -19.31741 14.19901     ? 
1 1 1   18   16   28 f  108.312   5.9767   83.445   8.4426  ?    71.616   12.937   92.219   11.142  100.927   9.5566  115.696   7.1801 -14.76853 11.95337     ? 
1 1 1   18   16   29 o   58.349   9.0441   22.598   6.4875  ?    36.533   12.074   16.942   7.6922   69.310   13.473   47.389   12.069 21.92077 18.08815     ? 
1 1 1   18   16   30 f   92.175   6.2925   59.017   7.7209  ?    54.812   10.189   64.690   11.833   88.502   8.5829   95.848   9.2042 -7.345924 12.58506     ? 
1 1 1   18   16   31 o   38.746   9.6706   9.8424   5.7454  ?    8.9615   6.7278   12.215   11.042   35.640   11.946   41.852   15.211 -6.211613 19.34111     ? 
1 1 1   18   16   32 o   74.881   6.3027   39.680   6.3246  ?    39.531   8.7577   39.842   9.1434   74.815   8.7272   74.946   9.0957 -0.1307678 12.60536     ? 
1 1 1   18   16   33 o   47.014   8.4644   16.917   5.3288  ?    17.619   7.9795   16.352   7.1593   47.742   12.363   46.287   11.565 1.455265 16.92886     ? 
1 1 1   18   16   34 o   71.707   6.4335   36.955   6.0777  ?    44.709   8.6242   29.304   8.5663   79.701   8.0674   63.713   10.024 15.98782 12.86707     ? 
1 1 1   18   16   35 o   24.788   7.2990   0.8917   4.2882  ?   -3.6288   6.2538   4.9031   5.8911   20.898   9.6303   28.678   10.971 -7.779274 14.59797     ? 
1 1 1   18   16   36 o   53.009   8.5098   22.420   5.9093  ?    21.917   8.5414   22.882   8.1841   52.176   12.389   53.843   11.669 -1.667152 17.01968     ? 
1 1 1   18   16   37 o   34.991   8.8373   9.2675   5.5578  ?    3.9536   8.8492   12.729   7.1421   30.329   12.770   39.652   12.220 -9.323292 17.67469     ? 
1 1 1   18   16   38 o   41.551   8.8694   14.062   5.6114  ?    20.124   8.2192   8.7692   7.6797   49.118   12.457   33.984   12.629 15.13439 17.73872     ? 
1 1 1   18   16   39 o   46.233   7.6623   16.854   5.7883  ?    2.6689   8.0976   31.675   8.2770   27.846   11.985   64.620   9.5496 -36.77358 15.32456     ? 
1 1 1   18   16   40 o   30.235   8.3747   5.2174   5.2617  ?   -0.2369   7.0264   12.182   7.9394   23.616   10.616   36.854   12.956 -13.23836 16.74947     ? 
1 1 1   18   17    0 o  329.830   10.233  738.095   45.170  ?    0.0000   0.0000  738.095   45.170  329.830   10.233  329.830   10.233 -0.000000 0.000000     ? 
1 1 1   18   17    1 o  166.131   6.0913  190.347   12.489  ?   179.713   22.264  195.229   15.086  162.271   10.229  169.991   6.6164 -7.720108 12.18252     ? 
1 1 1   18   17    2 o  251.987   5.8365  424.876   18.459  ?   447.539   32.814  414.385   22.326  256.350   9.5434  247.625   6.7219 8.725510 11.67306     ? 
1 1 1   18   17    3 o  161.715   5.0815  176.797   10.983  ?   175.264   14.887  178.628   16.269  161.004   6.8938  162.427   7.4674 -1.423721 10.16301     ? 
1 1 1   18   17    4 o  252.065   5.1977  432.739   17.410  ?   452.833   23.429  407.962   26.016  258.824   6.7488  245.306   7.9070 13.51768 10.39548     ? 
1 1 1   18   17    5 o  123.927   4.8670  104.298   8.0328  ?    99.785   11.942  108.028   10.856  121.398   7.3339  126.456   6.4004 -5.058266 9.733990     ? 
1 1 1   18   17    6 o  144.345   5.1109  141.855   9.6659  ?   137.273   15.275  144.916   12.483  142.234   8.0065  146.456   6.3547 -4.221771 10.22189     ? 
1 1 1   18   17    7 o  171.338   4.6885  198.593   10.750  ?   197.517   15.719  199.539   14.735  170.852   6.8594  171.824   6.3935 -0.9725037 9.377041     ? 
1 1 1   18   17    8 o  223.859   4.7249  338.878   14.174  ?   342.596   20.534  335.494   19.590  224.995   6.8043  222.722   6.5575 2.272812 9.449827     ? 
1 1 1   18   17    9 o  148.988   5.0914  149.881   10.156  ?   140.226   13.880  161.007   14.899  143.844   7.1939  154.132   7.2069 -10.28787 10.18290     ? 
1 1 1   18   17   10 o  120.986   5.1426   98.647   8.1696  ?   102.199   13.052   96.359   10.476  122.640   7.9343  119.332   6.5448 3.307281 10.28530     ? 
1 1 1   18   17   11 o  125.795   4.8366  107.349   8.1142  ?   105.660   12.086  108.735   10.948  124.822   7.2188  126.769   6.4390 -1.946594 9.673243     ? 
1 1 1   18   17   12 o  113.392   4.9281   87.410   7.4387  ?    85.007   11.140   89.344   9.9929  111.900   7.4223  114.884   6.4849 -2.983788 9.856182     ? 
1 1 1   18   17   13 o   72.320   6.1445   35.717   5.9556  ?    34.121   8.4284   37.308   8.4165   70.677   8.8908   73.964   8.4838 -3.286354 12.28907     ? 
1 1 1   18   17   14 o   60.537   7.0872   25.995   5.5097  ?    22.524   8.2438   28.797   7.4071   56.127   11.341   64.946   8.5029 -8.819714 14.17433     ? 
1 1 1   18   17   15 o   47.498   6.9508   16.082   4.2245  ?    14.648   6.8758   16.951   5.3543   45.131   11.365   49.866   8.0053 -4.734512 13.90150     ? 
1 1 1   18   17   16 o  167.313   6.0734  191.828   12.570  ?   190.055   22.585  192.624   15.129  166.132   10.136  168.495   6.6943 -2.362213 12.14671     ? 
1 1 1   18   17   17 o  177.840   5.2123  213.848   12.269  ?   223.598   19.136  207.045   15.986  181.076   7.8790  174.605   6.8260 6.470428 10.42467     ? 
1 1 1   18   17   18 o  139.331   5.7079  132.773   10.651  ?   133.774   14.694  131.664   15.460  139.964   7.8269  138.697   8.3104 1.266327 11.41586     ? 
1 1 1   18   17   19 o   86.672   6.0876   52.096   6.9122  ?    48.740   10.804   54.421   8.9937   84.049   9.5838   89.295   7.5090 -5.246765 12.17520     ? 
1 1 1   18   17   20 o  139.371   5.8701  133.135   10.602  ?   133.663   13.396  132.251   17.346  140.111   7.1282  138.630   9.3284 1.481308 11.74011     ? 
1 1 1   18   17   21 o   54.600   7.8576   21.405   5.5222  ?    21.298   7.3588   21.543   8.3549   54.624   10.424   54.576   11.760 0.4790878E-01 15.71516     ? 
1 1 1   18   17   22 o   28.361   7.6766   3.9805   4.1127  ?    2.6320   6.0530   5.1369   5.6053   27.057   10.884   29.664   10.829 -2.606989 15.35323     ? 
1 1 1   18   17   23 o   51.152   7.2641   19.101   4.8401  ?    14.849   7.1807   22.642   6.5522   45.016   11.762   57.287   8.5272 -12.27129 14.52814     ? 
1 1 1   18   17   24 o   39.283   8.6729   10.031   4.7965  ?    14.713   8.6378   7.9430   5.7674   44.669   13.372   33.897   11.048 10.77192 17.34587     ? 
1 1 1   18   17   25 o   56.253   9.7674   25.003   6.5633  ?    18.875   14.271   26.647   7.3914   50.551   17.392   61.954   8.8947 -11.40282 19.53489     ? 
1 1 1   18   17   26 o   56.409   7.6552   23.097   5.6447  ?    26.482   7.8996   19.565   8.0688   61.484   9.5790   51.333   11.944 10.15079 15.31030     ? 
1 1 1   18   17   27 o   64.737   7.1793   31.004   5.8602  ?    23.341   8.6174   37.596   7.9929   55.942   11.853   73.532   8.1040 -17.59019 14.35855     ? 
1 1 1   18   17   28 o   86.351   6.2332   51.937   7.1182  ?    54.673   11.138   50.049   9.2548   87.978   9.4387   84.724   8.1439 3.253906 12.46646     ? 
1 1 1   18   17   29 o   72.959   8.8011   41.214   7.4613  ?    34.836   13.544   43.992   8.9401   66.528   15.471   79.390   8.3957 -12.86223 17.60221     ? 
1 1 1   18   17   30 o   33.507   8.7329   7.0441   5.2653  ?    4.2048   8.1627   9.0672   6.8904   31.191   12.606   35.822   12.089 -4.631529 17.46576     ? 
1 1 1   18   17   31 o   73.560   9.3406   39.627   7.8570  ?    37.836   9.0776   44.976   15.687   72.893   9.2846   74.226   16.211 -1.333725 18.68118     ? 
1 1 1   18   17   32 o   51.331   9.0484   20.956   6.2859  ?    24.591   8.4139   16.364   9.4564   57.074   11.390   45.589   14.063 11.48433 18.09684     ? 
1 1 1   18   17   33 o   50.785   7.8435   19.425   5.5471  ?    9.3605   7.6592   30.527   8.0446   36.192   12.725   65.378   9.1738 -29.18596 15.68706     ? 
1 1 1   18   17   34 o   27.593   7.8652   3.6202   4.4882  ?    2.9469   6.4853   4.2391   6.2177   27.029   11.118   28.156   11.128 -1.126339 15.73034     ? 
1 1 1   18   17   35 o   30.145   7.8898   4.9259   4.7606  ?   -1.6095   7.0062   10.531   6.4885   23.556   10.593   36.735   11.695 -13.17975 15.77957     ? 
1 1 1   18   17   36 o   38.177   8.8983   11.747   5.3790  ?    9.1601   7.7589   14.142   7.4638   34.826   12.736   41.527   12.430 -6.700935 17.79654     ? 
1 1 1   18   17   37 o   45.773   9.0639   18.298   6.0018  ?    13.028   9.2858   22.080   7.8656   39.274   13.990   52.272   11.528 -12.99760 18.12773     ? 
1 1 1   18   17   38 o   33.190   8.3114   6.7123   5.2226  ?    15.401   7.7881  -0.3877   7.0403   42.359   12.701   24.021   10.724 18.33881 16.62286     ? 
1 1 1   18   17   39 o   39.668   8.3130   13.128   5.5770  ?    22.869   7.9073   3.4864   7.8670   51.751   11.670   27.586   11.842 24.16557 16.62591     ? 
1 1 1   18   18    0 o   11.730   7.8821  -1.4333   3.5161  ?   -1.4333   3.5161   0.0000   0.0000   11.730   7.8821   11.730   7.8821 0.000000 0.000000     ? 
1 1 1   18   18    1 o   78.655   6.3773   34.460   5.8412  ?    59.631   12.772   27.803   6.5684   93.306   10.205   64.004   7.6512 29.30167 12.75470     ? 
1 1 1   18   18    2 o   64.731   7.6113   25.596   5.3171  ?    36.154   12.142   23.091   5.9144   71.126   13.213   58.336   7.5588 12.79033 15.22257     ? 
1 1 1   18   18    3 o  214.874   5.0556  311.790   14.511  ?   301.093   19.525  324.990   21.690  210.848   6.9039  218.900   7.3874 -8.052505 10.11125     ? 
1 1 1   18   18    4 o   43.919   7.6384   13.715   4.4527  ?    14.340   6.6338   13.202   6.0069   44.802   11.097   43.037   10.499 1.765038 15.27689     ? 
1 1 1   18   18    5 o  156.317   5.0404  165.101   10.544  ?   158.163   14.333  173.285   15.566  152.781   6.9941  159.854   7.2597 -7.073517 10.08072     ? 
1 1 1   18   18    6 o  114.752   4.8606   89.742   7.4092  ?    84.771   11.094   93.744   9.9544  111.774   7.4001  117.729   6.3039 -5.954582 9.721119     ? 
1 1 1   18   18    7 o   35.111   6.9659   8.4085   3.2562  ?    9.4717   5.7229   7.8996   3.9596   36.789   10.854   33.432   8.7340 3.356239 13.93170     ? 
1 1 1   18   18    8 o   62.045   5.5717   25.225   4.5382  ?    31.040   7.4083   21.732   5.7415   67.527   8.1793   56.562   7.5679 10.96534 11.14337     ? 
1 1 1   18   18    9 o  103.769   5.6473   74.219   7.3970  ?    70.419   12.659   76.190   9.1151  101.456   9.3021  106.082   6.4061 -4.625557 11.29455     ? 
1 1 1   18   18   10 o   44.713   7.9014   12.932   4.2597  ?    17.735   8.5070   11.325   4.9210   49.533   12.734   39.894   9.3581 9.638340 15.80277     ? 
1 1 1   18   18   11 o   49.195   7.7874   17.221   4.5626  ?    16.401   9.0191   17.503   5.2893   47.688   13.494   50.702   7.7776 -3.014687 15.57489     ? 
1 1 1   18   18   12 o   44.383   7.9806   14.322   4.3626  ?    12.882   8.6611   14.811   5.0500   42.897   13.496   45.869   8.5220 -2.971733 15.96127     ? 
1 1 1   18   18   13 o  122.760   4.8705  103.107   7.9390  ?    95.464   11.822  109.386   10.714  118.459   7.4405  127.061   6.2869 -8.602402 9.740939     ? 
1 1 1   18   18   14 o   88.357   5.7263   54.776   6.4656  ?    47.762   10.508   59.049   8.2021   83.414   9.3918   93.300   6.5542 -9.886520 11.45262     ? 
1 1 1   18   18   15 o   95.284   5.5401   62.064   7.0666  ?    65.206   9.8784   58.771   10.113   97.821   7.5288   92.747   8.1295 5.073921 11.08025     ? 
1 1 1   18   18   16 o  121.672   6.6094  102.138   10.248  ?   101.332   17.389  102.567   12.684  120.795   10.733  122.548   7.7168 -1.753151 13.21877     ? 
1 1 1   18   18   17 o   49.220   8.4497   15.644   4.5630  ?    20.944   10.657   14.455   5.0492   53.249   14.521   45.192   8.6448 8.057152 16.89950     ? 
1 1 1   18   18   18 o   94.997   10.464   62.497   13.333  ?    62.497   13.333   0.0000   0.0000   94.997   10.464  ?   ?       ?      ?     ? 
1 1 1   18   18   19 o  142.496   7.0244  138.240   13.426  ?   138.240   13.426   0.0000   0.0000  142.496   7.0244  ?   ?       ?      ?     ? 
1 1 1   18   18   20 o  176.135   5.2767  213.317   12.324  ?   221.535   16.440  202.778   18.619  180.313   6.7977  171.956   8.0726 8.356903 10.55345     ? 
1 1 1   18   18   21 o   53.132   8.0745   20.620   5.5255  ?    20.141   8.5309   20.966   7.2523   52.292   12.358   53.971   10.395 -1.678547 16.14903     ? 
1 1 1   18   18   22 o   47.903   8.4534   17.776   5.3836  ?    12.875   9.0567   20.454   6.6948   42.391   13.846   53.416   9.7015 -11.02497 16.90680     ? 
1 1 1   18   18   23 o  119.370   6.2042   97.976   9.4416  ?   101.557   16.174   96.125   11.629  120.416   10.014  118.324   7.3270 2.091576 12.40836     ? 
1 1 1   18   18   24 o   33.817   7.6926   7.8073   4.2698  ?    2.9640   6.4821   11.520   5.6750   27.912   11.250   39.721   10.494 -11.80945 15.38519     ? 
1 1 1   18   18   25 o  193.438   5.3119  255.938   13.635  ?   275.806   21.159  241.826   17.832  199.488   7.9077  187.388   7.0947 12.10080 10.62386     ? 
1 1 1   18   18   26 o   84.465   6.4226   49.762   7.1482  ?    52.347   11.317   48.047   9.2202   85.946   9.8173   82.984   8.2837 2.961792 12.84513     ? 
1 1 1   18   18   27 o   77.486   6.5752   42.664   6.7160  ?    33.802   9.4471   51.718   9.5493   68.888   10.224   86.085   8.2703 -17.19722 13.15045     ? 
1 1 1   18   18   28 f   31.592   8.2392   5.8968   4.5325  ?    7.6112   7.2014   4.7721   5.8327   34.146   12.303   29.037   10.962 5.109020 16.47831     ? 
1 1 1   18   18   29 o   66.459   7.6431   32.514   6.5228  ?    30.711   10.027   33.837   8.5884   63.821   12.157   69.097   9.2669 -5.275223 15.28628     ? 
1 1 1   18   18   30 o   22.483   7.1191  -1.6387   4.2929  ?   -2.0229   7.0413  -1.4115   5.4159   23.775   10.661   21.191   9.4372 2.583965 14.23828     ? 
1 1 1   18   18   31 o   21.973   7.1391  -4.7180   4.7737  ?   -7.5057   6.2476  -0.8075   7.3996   18.637   8.9031   25.308   11.163 -6.671202 14.27818     ? 
1 1 1   18   18   32 o   64.441   8.8264   33.213   7.2594  ?    39.960   9.5987   24.197   11.096   74.468   9.6098   54.413   14.808 20.05506 17.65286     ? 
1 1 1   18   18   33 o   83.186   6.3294   50.971   6.8632  ?    38.436   9.7624   63.220   9.6507   72.042   10.103   94.329   7.6276 -22.28644 12.65886     ? 
1 1 1   18   18   34 o  101.561   5.7588   74.140   7.8343  ?    73.363   11.330   74.851   10.844  100.856   8.3757  102.265   7.9058 -1.409470 11.51754     ? 
1 1 1   18   18   35 o   65.670   7.8740   34.403   6.5534  ?    25.586   9.4915   42.436   9.0595   55.422   12.994   75.918   8.8969 -20.49602 15.74791     ? 
1 1 1   18   18   36 o   23.452   7.2621  -0.6358   4.6124  ?   -5.9876   7.0844   3.3019   6.0768   20.553   9.7204   26.352   10.792 -5.799105 14.52415     ? 
1 1 1   18   18   37 o   74.438   6.8705   42.549   6.8178  ?    39.662   9.9139   45.140   9.3910   71.414   10.350   77.462   9.0385 -6.047371 13.74098     ? 
1 1 1   18   18   38 o   22.699   7.2902  -1.1044   4.8307  ?   -1.0287   6.9126  -1.1767   6.7535   22.867   10.380   22.530   10.239 0.3367519 14.58033     ? 
1 1 1   18   19    0 o  173.048   6.6560  202.765   15.397  ?    0.0000   0.0000  202.765   15.397  173.048   6.6560  173.048   6.6560 -0.000000 0.000000     ? 
1 1 1   18   19    1 o  139.926   5.1705  138.425   9.1084  ?   115.355   15.055  151.744   11.439  130.006   8.6337  149.846   5.6916 -19.83998 10.34097     ? 
1 1 1   18   19    2 o  135.675   5.2235  125.478   9.3475  ?   122.675   14.515  127.464   12.218  134.208   8.0634  137.141   6.6423 -2.932541 10.44692     ? 
1 1 1   18   19    3 o  167.456   5.5096  190.374   12.343  ?   196.719   18.237  185.011   16.766  169.959   8.0000  164.953   7.5778 5.006180 11.01920     ? 
1 1 1   18   19    4 o   72.298   5.8546   35.625   5.6483  ?    40.590   8.1392   31.011   7.8448   77.215   7.8588   67.381   8.6800 9.833618 11.70911     ? 
1 1 1   18   19    5 o  109.416   5.2749   81.717   7.7079  ?    88.924   10.788   74.203   11.016  114.447   7.0279  104.385   7.8682 10.06275 10.54990     ? 
1 1 1   18   19    6 o   35.732   7.8084   8.8360   4.1484  ?    7.4943   5.9769   10.083   5.7625   33.715   11.259   37.749   10.822 -4.033264 15.61685     ? 
1 1 1   18   19    7 o  151.628   4.7435  154.762   9.6094  ?   173.205   14.316  139.639   12.964  159.793   6.6795  143.463   6.7370 16.33025 9.486963     ? 
1 1 1   18   19    8 o  234.754   5.1104  373.866   15.834  ?   378.659   24.761  370.550   20.595  235.751   7.8305  233.756   6.5686 1.995743 10.22071     ? 
1 1 1   18   19    9 o   74.680   5.4997   36.740   5.4144  ?    45.581   8.6736   31.095   6.9306   81.779   7.9075   67.581   7.6458 14.19800 10.99938     ? 
1 1 1   18   19   10 o   85.344   5.2214   49.723   5.8691  ?    48.607   9.1546   50.501   7.6476   84.408   8.0859   86.281   6.6082 -1.872505 10.44275     ? 
1 1 1   18   19   11 f  139.709   4.7623  132.688   8.8725  ?   130.926   13.229  134.129   11.962  138.768   7.1073  140.651   6.3407 -1.883011 9.524609     ? 
1 1 1   18   19   12 o   90.382   5.1337   55.154   6.1556  ?    58.709   9.5469   52.624   8.0532   92.775   7.6720   87.990   6.8236 4.784676 10.26747     ? 
1 1 1   18   19   13 o   80.427   5.3631   44.354   5.6615  ?    43.123   8.9075   45.188   7.3332   79.333   8.3710   81.521   6.7066 -2.187592 10.72621     ? 
1 1 1   18   19   14 o  168.934   5.1089  194.367   11.321  ?   195.260   18.003  193.782   14.560  168.972   7.9433  168.897   6.4270 0.7537842E-01 10.21779     ? 
1 1 1   18   19   15 o   78.795   6.2091   42.702   6.3936  ?    42.149   10.221   43.058   8.1949   78.167   9.7486   79.422   7.6926 -1.255653 12.41818     ? 
1 1 1   18   19   16 o   42.504   8.0862   12.499   4.5016  ?    14.766   7.8560   11.391   5.4928   45.160   12.529   39.847   10.226 5.312965 16.17248     ? 
1 1 1   18   19   17 o  103.892   7.3074   74.915   9.9422  ?    74.588   15.827   75.128   12.778  103.325   11.420  104.459   9.1200 -1.134140 14.61489     ? 
1 1 1   18   19   18 o  134.103   5.9604  122.230   10.144  ?   128.266   17.605  119.229   12.412  136.034   9.6485  132.173   7.0010 3.860443 11.92086     ? 
1 1 1   18   19   19 o   38.815   8.3886   10.732   4.7883  ?    9.3976   6.6652   12.155   6.8834   36.707   11.871   40.923   11.856 -4.215794 16.77724     ? 
1 1 1   18   19   20 o   78.712   8.2993   46.880   7.9995  ?    30.661   11.803   60.661   10.880   63.832   14.156   93.593   8.6665 -29.76093 16.59858     ? 
1 1 1   18   19   21 o   97.590   10.097   81.556   9.3764  ?    52.315   20.222   89.565   10.583   80.815   18.979  114.366   6.8988 -33.55168 20.19399     ? 
1 1 1   18   19   22 o  163.700   5.4747  186.548   11.767  ?   174.605   18.270  195.013   15.382  158.671   8.5844  168.729   6.7967 -10.05824 10.94934     ? 
1 1 1   18   19   23 o   41.907   8.8927   7.9776   4.9712  ?    24.644   10.838   3.5370   5.5945   56.634   14.273   27.180   10.612 29.45431 17.78540     ? 
1 1 1   18   19   24 o   88.332   6.4631   56.439   7.3526  ?    47.690   11.552   62.397   9.5327   81.737   10.537   94.927   7.4869 -13.18987 12.92615     ? 
1 1 1   18   19   25 o   43.945   8.8572   14.569   5.3639  ?    14.273   8.8718   14.740   6.7341   43.496   13.655   44.394   11.285 -0.8982086 17.71450     ? 
1 1 1   18   19   26 o   24.744   6.7405   0.7504   4.1318  ?  -20.4138   8.7393   6.8431   4.6890   18.304   9.1029   31.185   9.9434 -12.88186 13.48090     ? 
1 1 1   18   19   27 o   75.849   7.1155   41.017   7.1935  ?    40.666   10.749   41.302   9.6806   75.291   10.644   76.408   9.4459 -1.117142 14.23108     ? 
1 1 1   18   19   28 o   60.580   7.4342   27.732   5.6800  ?    17.479   8.0331   37.983   8.0323   47.619   12.440   73.541   8.1430 -25.92156 14.86834     ? 
1 1 1   18   19   29 o   34.728   7.3302   6.8961   5.1420  ?   -9.4623   8.2531   17.275   6.5738   21.425   10.234   48.031   10.497 -26.60642 14.66042     ? 
1 1 1   18   19   30 o   72.238   9.0799   41.797   8.1968  ?    29.545   12.485   51.079   10.867   60.099   15.414   84.377   9.6018 -24.27792 18.15985     ? 
1 1 1   18   19   31 o   49.697   9.5356   19.905   6.5643  ?    22.605   9.2666   17.186   9.3001   53.275   13.067   46.118   13.891 7.156651 19.07120     ? 
1 1 1   18   19   32 o   20.580   6.6035  -2.3544   4.0034  ?   -4.9920   6.1373  -0.4008   5.2818   19.631   9.2102   21.529   9.4656 -1.898224 13.20699     ? 
1 1 1   18   19   33 f   42.186   9.5748   14.332   6.0635  ?    12.387   7.8597   17.190   9.5296   39.261   12.903   45.112   14.150 -5.851440 19.14970     ? 
1 1 1   18   19   34 o   64.468   7.7777   32.538   6.5560  ?    30.487   9.3878   34.491   9.1595   61.538   11.803   67.398   10.132 -5.859642 15.55538     ? 
1 1 1   18   19   35 f   46.655   8.7452   18.698   5.8261  ?    12.325   8.6827   23.917   7.8576   38.468   13.546   54.841   11.064 -16.37263 17.49038     ? 
1 1 1   18   19   36 o   92.757   6.3420   65.455   7.8107  ?    56.843   11.169   73.698   10.927   85.856   9.6984   99.658   8.1748 -13.80174 12.68408     ? 
1 1 1   18   20    0 o   13.651   8.3174   1.1218   2.8660  ?    1.1218   2.8660   0.0000   0.0000   13.651   8.3174   13.651   8.3174 0.000000 0.000000     ? 
1 1 1   18   20    1 o   22.848   6.3060   2.2253   2.7920  ?    2.2588   3.8763   2.1891   4.0248   22.757   8.8474   22.939   8.9883 -0.1820526 12.61207     ? 
1 1 1   18   20    2 o   77.010   5.6347   41.277   5.4302  ?    37.995   9.3647   42.939   6.6651   74.411   9.3828   79.609   6.2420 -5.198242 11.26936     ? 
1 1 1   18   20    3 o   99.837   5.1386   67.718   6.5003  ?    67.974   11.208   67.588   7.9792   99.752   8.3771   99.922   5.9536 -0.1692810 10.27716     ? 
1 1 1   18   20    4 o  103.245   5.7342   75.793   7.3439  ?    64.034   12.537   81.937   9.0614   96.510   9.6845  109.979   6.1427 -13.46863 11.46835     ? 
1 1 1   18   20    5 o  101.638   5.5565   74.782   7.0574  ?    55.621   11.343   86.885   9.0147   89.995   9.3968  113.281   5.9330 -23.28581 11.11305     ? 
1 1 1   18   20    6 o   85.503   8.1823   44.021   7.7978  ?    39.268   8.6698   64.149   17.841   75.756   8.5324   95.251   13.964 -19.49506 16.36458     ? 
1 1 1   18   20    7 o  116.480   7.7728   87.161   9.9619  ?    82.286   11.117  107.022   22.441  109.871   7.5439  123.089   13.592 -13.21832 15.54562     ? 
1 1 1   18   20    8 o   39.066   6.7339   11.188   3.3497  ?    8.8963   6.2711   12.103   3.9623   35.963   11.503   42.170   7.0051 -6.207130 13.46790     ? 
1 1 1   18   20    9 o   83.660   5.2134   47.671   5.7329  ?    48.047   9.0687   47.421   7.3989   83.797   8.0685   83.523   6.6044 0.2734680 10.42687     ? 
1 1 1   18   20   10 o  122.018   4.8527  101.570   7.8564  ?    99.542   11.953  103.112   10.424  120.805   7.3769  123.230   6.3068 -2.425507 9.705388     ? 
1 1 1   18   20   11 o  131.164   5.1815  114.543   8.9009  ?   129.717   14.557  105.483   11.249  137.775   7.8775  124.553   6.7331 13.22153 10.36295     ? 
1 1 1   18   20   12 o  112.855   6.1843   87.468   9.3475  ?    92.084   13.151   82.755   13.289  115.950   8.4561  109.760   9.0264 6.189995 12.36855     ? 
1 1 1   18   20   13 o   59.628   7.4108   26.044   5.5650  ?    20.314   8.5944   30.181   7.3027   52.842   12.348   66.414   8.1978 -13.57278 14.82163     ? 
1 1 1   18   20   14 o   60.938   6.9506   25.462   5.6476  ?    27.609   8.5703   23.814   7.5085   63.135   10.120   58.740   9.5300 4.394516 13.90128     ? 
1 1 1   18   20   15 o   38.982   8.2842   10.378   4.5882  ?    13.261   7.4739   8.6349   5.8123   42.776   12.342   35.188   11.053 7.588165 16.56841     ? 
1 1 1   18   20   16 o  134.945   5.5341  125.418   9.9651  ?   120.342   14.672  129.764   13.577  132.220   8.2731  137.671   7.3527 -5.451141 11.06826     ? 
1 1 1   18   20   17 o  146.891   8.5762  164.241   11.536  ?   137.936   29.397  169.029   12.541  136.186   16.094  157.594   5.9331 -21.40787 17.15233     ? 
1 1 1   18   20   18 o  178.391   7.2914  216.281   13.043  ?   234.452   32.082  212.682   14.277  180.108   13.280  176.675   6.0246 3.433502 14.58286     ? 
1 1 1   18   20   19 o   94.071   7.6514   65.884   8.9367  ?    51.046   14.667   74.645   11.270   84.140   12.996  104.001   8.0794 -19.86085 15.30275     ? 
1 1 1   18   20   20 o   41.981   7.8151   12.572   4.5229  ?    16.998   6.8263   9.1092   6.0387   48.161   10.830   35.800   11.270 12.36094 15.63014     ? 
1 1 1   18   20   21 o  155.262   5.4029  165.126   11.144  ?   156.058   14.624  177.683   17.209  150.461   7.2464  160.063   8.0158 -9.601990 10.80572     ? 
1 1 1   18   20   22 o   49.885   7.7665   18.410   5.0562  ?    20.045   7.3201   16.917   6.9922   52.098   10.829   47.672   11.136 4.426224 15.53309     ? 
1 1 1   18   20   23 f   46.931   7.6537   16.373   4.7116  ?    16.142   6.9177   16.572   6.4348   46.483   11.223   47.380   10.410 -0.8978043 15.30732     ? 
1 1 1   18   20   24 o   99.139   5.5575   68.735   7.3292  ?    60.165   10.514   76.835   10.222   92.822   8.4452  105.456   7.2266 -12.63436 11.11507     ? 
1 1 1   18   20   25 o  151.218   5.0516  158.242   10.219  ?   145.092   14.420  171.510   14.485  144.715   7.4290  157.720   6.8471 -13.00423 10.10312     ? 
1 1 1   18   20   26 o  101.055   5.5630   71.351   7.5365  ?    68.446   10.490   74.450   10.835   98.910   7.9071  103.200   7.8272 -4.290077 11.12595     ? 
1 1 1   18   20   27 o  100.035   5.6336   70.230   7.5335  ?    62.997   10.512   77.867   10.802   94.557   8.2883  105.513   7.6326 -10.95636 11.26728     ? 
1 1 1   18   20   28 o   32.049   8.7755   5.9208   5.3816  ?    4.8249   8.1027   6.7857   7.1988   31.404   12.606   32.693   12.211 -1.289268 17.55101     ? 
1 1 1   18   20   29 o   26.177   7.5589   0.8177   4.8020  ?   -8.3289   7.7425   6.5358   6.1217   21.012   10.002   31.341   11.336 -10.32898 15.11782     ? 
1 1 1   18   20   30 o   38.649   8.5534   11.725   4.9401  ?    10.831   7.1604   12.536   6.8243   37.389   12.317   39.908   11.872 -2.519062 17.10670     ? 
1 1 1   18   20   31 o   47.199   9.6874   18.723   6.6101  ?    15.061   9.6056   22.017   9.1102   42.590   14.274   51.808   13.102 -9.218498 19.37489     ? 
1 1 1   18   20   32 o   37.057   8.4076   10.929   5.4743  ?    1.4771   8.9070   16.667   6.9398   28.395   12.393   45.720   11.365 -17.32464 16.81530     ? 
1 1 1   18   20   33 o   88.778   6.3117   58.926   7.4161  ?    50.418   10.701   66.788   10.287   81.726   9.7621   95.831   8.0032 -14.10522 12.62339     ? 
1 1 1   18   20   34 o   71.732   8.2261   40.939   7.7003  ?    35.986   10.615   46.441   11.187   66.125   12.425   77.339   10.784 -11.21391 16.45218     ? 
1 1 1   18   20   35 o   27.138   7.9803   2.9381   5.0855  ?   -1.9975   7.2912   7.6139   7.0966   22.855   10.482   31.421   12.036 -8.566139 15.96067     ? 
1 1 1   18   21    0 o   61.875   8.4003   27.315   6.6090  ?    27.315   6.6090   0.0000   0.0000   61.875   8.4003   61.875   8.4003 0.000000 0.000000     ? 
1 1 1   18   21    1 o  109.401   4.9108   81.480   7.1981  ?    86.607   10.258   76.508   10.103  112.830   6.7784  105.973   7.1076 6.857323 9.821639     ? 
1 1 1   18   21    2 o   78.968   5.4909   42.217   5.4214  ?    43.706   9.6599   41.533   6.5503   79.716   9.0344   78.219   6.2435 1.496696 10.98189     ? 
1 1 1   18   21    3 o  133.837   5.6462  122.489   10.134  ?   124.201   14.482  120.846   14.187  134.743   8.0131  132.930   7.9566 1.813629 11.29239     ? 
1 1 1   18   21    4 o   26.408   7.5561   2.2670   4.1586  ?    2.8364   5.8584   1.6886   5.9041   27.040   10.765   25.777   10.606 1.262520 15.11230     ? 
1 1 1   18   21    5 o   55.332   11.257   23.456   8.6639  ?    17.720   15.553   26.036   10.432   51.032   18.113   59.632   13.373 -8.600124 22.51487     ? 
1 1 1   18   21    6 o   95.448   7.7433   62.276   9.3005  ?    60.387   11.275   66.298   16.451   93.767   8.9650   97.129   12.628 -3.362526 15.48650     ? 
1 1 1   18   21    7 o  179.081   7.9856  219.158   19.181  ?   219.158   19.181   0.0000   0.0000  179.081   7.9856  ?   ?       ?      ?     ? 
1 1 1   18   21    8 o   85.748   7.6877   50.345   8.4020  ?    48.810   10.318   53.365   14.475   84.268   9.1288   87.229   12.372 -2.961349 15.37538     ? 
1 1 1   18   21    9 o   67.816   9.6991   34.282   8.4467  ?    38.451   10.940   28.127   13.292   74.359   10.969   61.274   15.999 13.08501 19.39829     ? 
1 1 1   18   21   10 o  135.259   7.6257  126.255   12.645  ?   124.730   15.071  129.883   23.243  134.876   8.3305  135.642   12.775 -0.7666931 15.25139     ? 
1 1 1   18   21   11 o   26.400   7.8312   1.0428   4.5858  ?    0.2883   5.8904   2.2036   7.3065   24.205   10.315   28.595   11.786 -4.389805 15.66244     ? 
1 1 1   18   21   12 o   44.095   8.6690   14.225   5.2889  ?    14.631   7.0036   13.686   8.0683   44.777   11.576   43.413   12.907 1.363773 17.33799     ? 
1 1 1   18   21   13 o  104.828   6.6573   77.291   9.1940  ?    83.199   12.240   69.640   13.928  109.883   8.3046   99.773   10.407 10.10944 13.31463     ? 
1 1 1   18   21   14 o  147.397   5.2869  152.527   10.034  ?   135.696   16.123  163.169   12.820  140.065   8.5818  154.729   6.1771 -14.66389 10.57374     ? 
1 1 1   18   21   15 o  179.212   5.8230  219.587   12.915  ?   227.703   23.422  216.040   15.482  180.584   9.6698  177.840   6.4903 2.743332 11.64593     ? 
1 1 1   18   21   16 o   93.795   6.9337   65.895   7.4518  ?    52.329   14.105   71.147   8.7767   85.516   12.297  102.074   6.4105 -16.55811 13.86743     ? 
1 1 1   18   21   17 o  187.027   8.7956  256.377   15.507  ?   242.450   39.374  258.934   16.870  179.420   16.361  194.634   6.4622 -15.21408 17.59126     ? 
1 1 1   18   21   18 o   30.335   6.2238   7.5623   3.2907  ?  -10.1765   8.2858   10.884   3.5856   21.433   10.243   39.237   7.0734 -17.80376 12.44759     ? 
1 1 1   18   21   19 o  145.081   5.4606  145.932   10.402  ?   145.298   16.438  146.355   13.435  144.333   8.4911  145.829   6.8685 -1.496490 10.92130     ? 
1 1 1   18   21   20 o  106.128   5.9173   80.295   8.1358  ?    71.126   12.834   86.457   10.520  100.325   9.5372  111.930   7.0070 -11.60537 11.83452     ? 
1 1 1   18   21   21 o  151.068   5.4370  157.090   10.861  ?   166.501   17.031  150.640   14.099  154.480   8.2195  147.655   7.1192 6.825378 10.87395     ? 
1 1 1   18   21   22 o   68.377   7.9700   34.196   7.0551  ?    28.251   9.9011   40.328   10.056   61.327   12.462   75.427   9.9393 -14.10024 15.94004     ? 
1 1 1   18   21   23 o   36.263   8.4155   9.0543   4.5717  ?    11.076   7.6967   7.9521   5.6829   38.981   12.766   33.544   10.969 5.437523 16.83102     ? 
1 1 1   18   21   24 o   53.927   7.4391   21.710   5.2252  ?    15.912   7.4511   27.321   7.3296   45.658   12.007   62.195   8.7861 -16.53694 14.87813     ? 
1 1 1   18   21   25 o   48.073   8.4328   17.457   5.3407  ?    19.357   8.3942   16.165   6.9226   50.003   12.539   46.144   11.280 3.858299 16.86559     ? 
1 1 1   18   21   26 o   51.607   7.8083   20.161   5.2525  ?    23.377   7.4328   16.953   7.4234   56.186   10.240   47.029   11.791 9.157040 15.61654     ? 
1 1 1   18   21   27 o   74.479   6.1976   39.568   6.1319  ?    33.379   8.6206   45.907   8.7240   68.235   9.4191   80.723   8.0574 -12.48846 12.39517     ? 
1 1 1   18   21   28 o   39.977   6.6313   10.836   5.0163  ?   -6.4741   7.5557   24.480   6.7080   21.512   10.132   58.441   8.5575 -36.92927 13.26265     ? 
1 1 1   18   21   29 o   19.237   9.2051 -16.2471   3.7275  ?   -7.6693   6.7378 -20.0301   4.4745   19.237   9.2051  ?   ?       ?      ?     ? 
1 1 1   18   21   30 o   28.061   8.2709   3.0769   5.2143  ?    1.0745   7.8234   4.6773   6.9942   26.849   11.668   29.273   11.726 -2.423754 16.54189     ? 
1 1 1   18   21   31 o   28.905   7.1908   1.9041   4.5392  ?    12.958   6.4970  -8.6371   6.3445   39.970   11.500   17.840   8.6356 22.12948 14.38153     ? 
1 1 1   18   21   32 o   60.067   9.1338   30.241   7.1480  ?    26.778   10.224   33.551   9.9976   55.772   13.753   64.363   12.023 -8.590851 18.26754     ? 
1 1 1   18   21   33 o   23.465   7.6160  -2.3393   5.4062  ?   -4.7163   8.7013  -0.8447   6.8996   23.532   11.017   23.399   10.519 0.1328335 15.23196     ? 
1 1 1   18   21   34 o   58.284   12.259   25.289   7.9899  ?    18.517   8.6541   64.395   20.795   44.682   13.387   71.885   20.542 -27.20232 24.51875     ? 
1 1 1   18   22    0 o   34.069   10.341   9.7617   4.1244  ?    0.0000   0.0000   9.7617   4.1244   34.069   10.341   34.069   10.341 -0.000000 0.000000     ? 
1 1 1   18   22    1 o  116.251   10.501  108.162   11.676  ?   114.835   13.059   81.577   26.067  129.666   7.5085  102.836   19.614 26.83060 21.00180     ? 
1 1 1   18   22    2 o   66.810   8.3732   31.760   7.3490  ?    31.015   10.437   32.492   10.350   65.443   12.342   68.177   11.318 -2.733910 16.74635     ? 
1 1 1   18   22    3 o   99.368   7.4974   68.839   9.9715  ?    64.459   14.192   73.111   14.014   96.098   11.010  102.637   10.179 -6.538521 14.99483     ? 
1 1 1   18   22    4 o   73.114   9.2252   40.628   8.1479  ?    44.913   10.066   32.485   13.876   80.640   9.3062   65.589   15.932 15.05168 18.45041     ? 
1 1 1   18   22    5 o  134.175   7.2261  126.061   11.104  ?   126.931   12.788  123.393   22.388  136.398   6.9900  131.953   12.649 4.445526 14.45229     ? 
1 1 1   18   22    6 f  115.874   6.6810   93.245   10.347  ?    97.106   14.254   88.945   15.043  118.601   8.9602  113.147   9.9124 5.453522 13.36195     ? 
1 1 1   18   22    7 o  165.318   5.8958  189.312   12.527  ?   192.508   15.714  183.738   20.749  167.881   6.9784  162.755   9.5048 5.126282 11.79152     ? 
1 1 1   18   22    8 o  114.851   8.4360   93.745   10.429  ?    94.017   11.721   92.712   22.852  117.118   7.4611  112.584   15.133 4.534035 16.87210     ? 
1 1 1   18   22    9 o   35.244   8.7377   8.0623   5.1300  ?    9.3431   7.2566   6.7828   7.2531   36.933   12.406   33.554   12.308 3.378902 17.47539     ? 
1 1 1   18   22   10 o  115.684   7.0254   93.519   10.894  ?    94.794   15.736   92.344   15.097  116.371   10.081  114.996   9.7876 1.375053 14.05089     ? 
1 1 1   18   22   11 o  153.592   6.8394  165.167   14.047  ?   154.585   20.170  175.132   19.573  148.511   10.126  158.673   9.1967 -10.16238 13.67876     ? 
1 1 1   18   22   12 o   35.252   8.9786   7.6337   5.4203  ?    9.9179   8.1890   5.8526   7.2311   38.189   13.173   32.316   12.204 5.873505 17.95723     ? 
1 1 1   18   22   13 o  156.284   6.3376  169.647   13.178  ?   169.314   17.565  170.075   19.932  156.456   8.3699  156.113   9.5187 0.3433685 12.67522     ? 
1 1 1   18   22   14 o   68.293   7.9595   33.345   7.1092  ?    29.574   9.6998   37.722   10.450   63.511   11.821   73.076   10.662 -9.564980 15.91904     ? 
1 1 1   18   22   15 o   41.525   8.4373   12.373   4.9931  ?    9.3623   6.6595   16.238   7.5459   36.386   11.873   46.663   11.991 -10.27790 16.87460     ? 
1 1 1   18   22   16 o   37.316   7.4998   9.7934   3.6420  ?    11.005   6.9250   9.3299   4.2820   38.796   12.045   35.836   8.9384 2.960075 14.99951     ? 
1 1 1   18   22   17 o  149.055   4.8944  154.252   9.6853  ?   144.040   14.463  162.554   13.041  144.211   7.4773  153.898   6.3176 -9.687653 9.788861     ? 
1 1 1   18   22   18 o  140.470   8.3884  151.759   10.909  ?   130.225   27.415  155.810   11.891  130.067   15.714  150.872   5.8763 -20.80475 16.77687     ? 
1 1 1   18   22   19 o  158.746   5.3684  171.732   11.232  ?   190.597   17.947  159.585   14.402  165.440   8.0879  152.052   7.0614 13.38786 10.73674     ? 
1 1 1   18   22   20 o   45.058   8.8090   15.648   5.5918  ?    11.928   8.6290   18.341   7.3419   40.495   13.529   49.621   11.286 -9.126854 17.61804     ? 
1 1 1   18   22   21 o   95.731   5.5037   64.373   6.9950  ?    56.449   10.152   71.534   9.6513   89.767   8.4320  101.696   7.0755 -11.92863 11.00734     ? 
1 1 1   18   22   22 o   31.140   7.7516   6.6077   4.0015  ?    4.2143   6.9829   7.7779   4.8827   29.549   11.756   32.731   10.106 -3.182482 15.50328     ? 
1 1 1   18   22   23 o   35.113   8.9004   8.2728   5.1589  ?    7.5190   6.4415   9.6210   8.6150   33.089   11.666   37.138   13.445 -4.048679 17.80080     ? 
1 1 1   18   22   24 o  117.146   6.0869   97.042   9.4961  ?    96.298   12.688   97.989   14.318  116.999   8.0853  117.293   9.1010 -0.2936554 12.17375     ? 
1 1 1   18   22   25 o   95.279   5.6796   64.610   7.1632  ?    54.830   10.345   73.618   9.9286   87.833   8.7809  102.724   7.2060 -14.89182 11.35913     ? 
1 1 1   18   22   26 o  114.981   5.5304   94.457   8.4091  ?    77.756   11.958  110.798   11.828  104.235   8.5528  125.728   7.0137 -21.49313 11.06086     ? 
1 1 1   18   22   27 f   35.826   7.3131   5.7609   4.9550  ?    20.850   7.5216  -5.8078   6.5860   51.658   11.180   19.994   9.4305 31.66410 14.62610     ? 
1 1 1   18   22   28 o  116.536   6.1114   99.136   9.3427  ?    94.476   14.564  102.395   12.179  113.179   9.5938  119.894   7.5733 -6.715347 12.22277     ? 
1 1 1   18   22   29 o   63.750   7.7077   32.283   6.2272  ?    23.719   9.0138   40.103   8.6130   53.526   12.739   73.975   8.6805 -20.44935 15.41543     ? 
1 1 1   18   22   30 o   42.763   9.0763   14.761   5.4878  ?    19.032   9.0448   12.272   6.9037   46.871   13.593   38.654   12.031 8.216927 18.15267     ? 
1 1 1   18   22   31 o   35.942   8.2523   8.5074   5.3218  ?    0.0804   7.1981   18.667   7.9036   24.720   10.951   47.164   12.348 -22.44448 16.50457     ? 
1 1 1   18   22   32 o   33.819   7.1406   5.0805   4.9426  ?   -8.4798   6.8100   20.175   7.1848   18.436   8.9293   49.202   11.145 -30.76638 14.28116     ? 
1 1 1   18   23    0 o   21.610   14.399  -2.6497   11.301  ?    0.0000   0.0000  -2.6497   11.301   21.610   14.399   21.610   14.399 -0.000000 0.000000     ? 
1 1 1   18   23    1 o   37.551   8.7567   9.6799   3.8788  ?    10.161   4.0802   5.1649   12.501   37.667   8.2998   37.434   15.422 0.2327919 17.51331     ? 
1 1 1   18   23    2 o  118.046   8.1713   94.935   10.681  ?    91.914   12.024  106.234   23.255  115.561   7.7574  120.531   14.384 -4.969925 16.34264     ? 
1 1 1   18   23    3 o   25.729   6.9818   2.0378   3.7166  ?   -2.3939   5.2494   6.4922   5.2628   20.244   9.1307   31.215   10.565 -10.97041 13.96356     ? 
1 1 1   18   23    4 o   51.471   8.6927   19.592   5.9448  ?    22.771   8.5514   16.620   8.2701   55.656   11.820   47.285   12.749 8.371433 17.38536     ? 
1 1 1   18   23    5 o   29.403   7.7096   4.6714   4.2009  ?    1.5955   6.2018   7.2792   5.7104   25.999   10.800   32.806   11.005 -6.807213 15.41913     ? 
1 1 1   18   23    6 o   38.200   9.2792   10.548   5.8302  ?   -2.5829   13.436   13.594   6.4712   33.339   14.854   43.061   11.125 -9.721989 18.55849     ? 
1 1 1   18   23    7 o   74.573   7.9193   40.726   7.4691  ?    30.289   10.734   50.524   10.400   63.900   12.966   85.246   9.0957 -21.34591 15.83853     ? 
1 1 1   18   23    8 o   48.632   8.8969   19.607   7.4505  ?    29.720   8.7928  -6.1365   14.030   65.104   10.069   32.159   14.671 32.94480 17.79377     ? 
1 1 1   18   23    9 o   81.360   6.9359   46.344   7.5593  ?    45.960   10.413   46.772   10.991   81.086   9.5746   81.635   10.038 -0.5493088 13.87181     ? 
1 1 1   18   23   10 o   51.419   8.8955   19.855   6.1058  ?    22.031   8.4941   17.530   8.7830   54.539   11.942   48.299   13.187 6.239895 17.79099     ? 
1 1 1   18   23   11 o  116.201   6.3284   95.164   9.4987  ?    97.888   12.043   90.679   15.451  119.089   7.5397  113.313   10.166 5.775909 12.65678     ? 
1 1 1   18   23   12 o   47.819   8.9413   17.000   5.8451  ?    13.919   7.8755   20.779   8.7215   43.141   12.734   52.498   12.555 -9.356972 17.88258     ? 
1 1 1   18   23   13 o  141.893   6.2414  138.688   11.764  ?   124.259   15.385  158.999   18.253  133.310   8.6042  150.477   9.0436 -17.16681 12.48276     ? 
1 1 1   18   23   14 o  127.108   6.2798  115.353   10.208  ?   120.702   12.857  106.230   16.790  132.109   7.2557  122.108   10.252 10.00117 12.55951     ? 
1 1 1   18   23   15 o  145.155   5.9820  145.882   11.240  ?   141.797   14.081  153.057   18.660  143.122   7.3348  147.188   9.4517 -4.066208 11.96391     ? 
1 1 1   18   23   16 o  176.692   6.0763  219.827   13.751  ?   223.563   17.196  213.199   22.904  179.931   7.1251  173.454   9.8447 6.476608 12.15255     ? 
1 1 1   18   23   17 o  127.512   6.2243  113.672   10.276  ?   112.957   12.948  114.887   16.891  127.689   7.5602  127.336   9.8898 0.3534851 12.44850     ? 
1 1 1   18   23   18 o  136.892   8.3051  138.284   11.192  ?   132.155   26.969  139.559   12.301  131.315   15.312  142.469   6.4370 -11.15450 16.61011     ? 
1 1 1   18   23   19 o   47.538   8.0616   17.250   4.7399  ?    15.241   9.2265   17.970   5.5246   44.438   13.921   50.637   8.1341 -6.198887 16.12326     ? 
1 1 1   18   23   20 o   33.770   7.3192   4.9803   3.0938  ?    15.733   7.4076   2.7082   3.4051   45.289   12.002   22.251   8.3812 23.03791 14.63843     ? 
1 1 1   18   23   21 o   30.549   6.3344   6.2828   3.5480  ?   -3.1194   5.7519   12.058   4.5077   20.460   9.3567   40.638   8.5413 -20.17813 12.66887     ? 
1 1 1   18   23   22 o  101.447   5.7996   71.492   7.8351  ?    83.531   11.895   62.265   10.413  108.921   8.1419   93.974   8.2615 14.94717 11.59925     ? 
1 1 1   18   23   23 o   60.139   8.7069   33.724   6.6371  ?    12.736   11.879   43.250   8.0029   41.755   15.668   78.523   7.5985 -36.76795 17.41374     ? 
1 1 1   18   23   24 o   33.050   8.7221   6.8322   5.3330  ?    3.4120   7.3170   10.708   7.7891   28.620   11.795   37.479   12.852 -8.859394 17.44418     ? 
1 1 1   18   23   25 o   80.175   7.0568   47.928   7.5291  ?    50.109   10.222   45.341   11.132   82.754   9.2092   77.597   10.695 5.156326 14.11361     ? 
1 1 1   18   23   26 o  117.461   6.1297  102.817   9.2529  ?    87.038   14.550  113.531   11.989  108.182   10.027  126.739   7.0528 -18.55763 12.25941     ? 
1 1 1   18   23   27 o   61.374   7.6749   30.014   5.9756  ?    21.223   8.6557   38.019   8.2599   50.582   12.759   72.167   8.5332 -21.58473 15.34974     ? 
1 1 1   18   23   28 o   31.262   8.3082   6.8813   4.9536  ?    2.1048   8.2694   9.5545   6.1864   27.820   12.043   34.703   11.449 -6.882355 16.61635     ? 
1 1 1   18   23   29 o   20.944   6.7113  -1.7818   4.0720  ?   -3.0382   6.1045  -0.7746   5.4656   20.629   9.5092   21.259   9.4731 -0.6304874 13.42254     ? 
1 1 1   18   23   30 o   33.413   8.5644   9.1015   5.0647  ?    6.3636   7.8473   11.056   6.6307   30.645   12.369   36.180   11.849 -5.534945 17.12888     ? 
1 1 1   18   24    0 o   25.046   15.266   4.4983   9.6615  ?    4.4983   9.6615   0.0000   0.0000   25.046   15.266   25.046   15.266 0.000000 0.000000     ? 
1 1 1   18   24    1 o   49.041   9.4930   15.741   7.8560  ?    33.412   11.393  -0.2801   10.848   66.802   13.183   31.279   13.663 35.52289 18.98602     ? 
1 1 1   18   24    2 o   43.156   9.4966   13.455   5.6312  ?    13.387   6.5498   13.649   11.026   42.558   11.289   43.755   15.274 -1.197540 18.99325     ? 
1 1 1   18   24    3 o   72.278   6.7672   36.797   6.5363  ?    33.927   9.3541   39.535   9.1372   69.346   10.057   75.210   9.0577 -5.863541 13.53434     ? 
1 1 1   18   24    4 o  104.404   6.3726   76.213   8.8186  ?    76.232   13.528   76.198   11.629  104.082   9.6900  104.725   8.2790 -0.6432114 12.74512     ? 
1 1 1   18   24    5 o   66.540   7.8481   32.002   6.6935  ?    23.516   9.1395   41.819   9.8304   55.966   12.492   77.114   9.5041 -21.14859 15.69617     ? 
1 1 1   18   24    6 o  146.771   5.7270  145.490   10.952  ?   133.074   13.708  167.401   18.210  138.803   7.3629  154.738   8.7740 -15.93506 11.45406     ? 
1 1 1   18   24    7 o   69.730   8.2855   35.710   7.5314  ?    33.093   10.924   38.081   10.398   66.402   12.729   73.058   10.611 -6.656113 16.57102     ? 
1 1 1   18   24    8 o   60.568   7.4004   26.634   5.7530  ?    27.172   7.4987   25.864   8.9693   62.208   8.9870   58.927   11.760 3.280891 14.80084     ? 
1 1 1   18   24    9 o   55.131   10.758   22.156   6.9711  ?    21.076   7.7480   26.745   15.973   53.268   11.200   56.994   18.371 -3.726166 21.51593     ? 
1 1 1   18   24   10 o  103.812   6.2942   75.136   8.5428  ?    73.195   10.875   78.262   13.804  102.571   7.9049  105.053   9.7969 -2.481392 12.58838     ? 
1 1 1   18   24   11 o   76.861   7.8922   45.954   7.2533  ?    54.713   9.3055   32.395   11.578   88.720   7.8198   65.002   13.711 23.71857 15.78437     ? 
1 1 1   18   24   12 o  141.510   6.0824  140.523   11.120  ?   141.791   14.024  138.376   18.248  143.192   7.3017  139.829   9.7297 3.363190 12.16483     ? 
1 1 1   18   24   13 o  150.149   6.2960  157.259   12.538  ?   152.568   16.451  163.760   19.369  147.927   8.2911  152.370   9.4771 -4.442459 12.59197     ? 
1 1 1   18   24   14 o   85.960   7.1513   53.496   7.9624  ?    57.056   10.271   48.132   12.606   90.341   8.4760   81.580   11.520 8.760094 14.30252     ? 
1 1 1   18   24   15 o   26.893   7.6066   2.0995   4.3829  ?    6.2459   6.3058  -1.7759   6.0962   31.440   11.484   22.346   9.9774 9.093830 15.21321     ? 
1 1 1   18   24   16 o   34.455   8.5975   7.8958   5.0402  ?    5.2673   6.9931   10.737   7.2710   30.794   11.908   38.117   12.404 -7.322590 17.19497     ? 
1 1 1   18   24   17 o   37.768   9.2854   10.260   5.8042  ?    12.024   8.1429   8.4391   8.2756   39.973   13.133   35.563   13.130 4.410114 18.57081     ? 
1 1 1   18   24   18 o   29.086   9.5866  -6.1615   5.7325  ?    6.6518   16.194  -7.9971   6.1293   40.040   17.084   18.132   8.7035 21.90792 19.17318     ? 
1 1 1   18   24   19 f   34.606   7.0041   10.049   3.4899  ?   -1.0334   9.0365   11.992   3.7834   27.638   12.255   41.574   6.7849 -13.93547 14.00812     ? 
1 1 1   18   24   20 o  130.197   6.4773  114.024   10.698  ?   143.367   19.191  100.793   12.887  140.728   10.167  119.666   8.0287 21.06205 12.95461     ? 
1 1 1   18   24   21 o   94.397   7.2308   62.625   8.0179  ?    70.526   16.009   59.979   9.2635   96.412   12.379   92.383   7.4758 4.028397 14.46154     ? 
1 1 1   18   24   22 o   36.989   8.7843   10.351   5.0788  ?    12.032   7.9587   9.1953   6.5966   39.055   12.991   34.924   11.828 4.130959 17.56864     ? 
1 1 1   18   24   23 o   25.074   6.9551   0.8266   3.5554  ?    7.9158   6.0915  -2.8365   4.3787   32.752   11.358   17.396   8.0311 15.35574 13.91011     ? 
1 1 1   18   24   24 o   45.377   8.7491   17.562   5.6185  ?    12.026   9.3464   20.695   7.0307   38.926   14.017   51.828   10.474 -12.90220 17.49810     ? 
1 1 1   18   24   25 o   26.685   7.9442   2.3839   4.9597  ?    4.8530   6.3291  -1.5446   7.9835   28.528   11.242   24.843   11.227 3.685127 15.88835     ? 
1 1 1   18   24   26 o   64.897   8.2473   32.153   6.8313  ?    20.461   8.8375   49.510   10.768   48.966   13.169   80.827   9.9321 -31.86087 16.49464     ? 
1 1 1   18   24   27 o   45.598   8.2945   17.689   5.4597  ?    10.033   8.0580   24.186   7.4232   35.553   12.983   55.643   10.326 -20.08954 16.58902     ? 
1 1 1   18   24   28 o   64.967   7.2218   33.599   6.0254  ?    29.296   8.8825   37.266   8.2006   59.526   11.542   70.409   8.6835 -10.88356 14.44354     ? 
1 1 1   18   24   29 o   51.544   8.7885   23.966   6.2117  ?    16.638   8.9257   30.849   8.6501   41.958   13.748   61.130   10.952 -19.17136 17.57698     ? 
1 1 1   18   25    0 o  109.864   11.866   86.951   16.969  ?    86.951   16.969   0.0000   0.0000  109.864   11.866  109.864   11.866 0.000000 0.000000     ? 
1 1 1   18   25    1 o   59.910   12.133   27.661   10.056  ?    21.843   12.651   37.645   16.572   52.412   16.282   67.408   17.993 -14.99677 24.26618     ? 
1 1 1   18   25    2 o   90.305   8.9197   59.910   10.797  ?    58.129   15.357   61.650   15.182   88.802   12.893   91.808   12.329 -3.005585 17.83942     ? 
1 1 1   18   25    3 o  163.441   6.6292  188.913   14.071  ?   190.303   17.879  186.652   22.810  165.288   8.0644  161.594   10.524 3.693130 13.25837     ? 
1 1 1   18   25    4 o   47.478   9.8427   16.222   6.0706  ?    19.821   11.980   14.978   7.0417   50.273   15.879   44.683   11.635 5.590076 19.68540     ? 
1 1 1   18   25    5 o   42.989   7.6703   13.544   4.5695  ?    18.950   6.6599   8.7348   6.2813   50.886   10.114   35.092   11.535 15.79438 15.34068     ? 
1 1 1   18   25    6 o  152.362   5.9279  161.419   11.689  ?   159.725   14.702  164.330   19.275  152.056   7.2084  152.668   9.4127 -0.6123199 11.85579     ? 
1 1 1   18   25    7 o   79.918   6.7675   44.379   7.1599  ?    40.892   9.2747   49.523   11.264   76.301   9.0624   83.535   10.053 -7.233765 13.53499     ? 
1 1 1   18   25    8 o   40.508   7.1044   9.7524   5.0562  ?   -2.5574   6.9758   23.378   7.3391   23.464   10.559   57.552   9.5073 -34.08829 14.20883     ? 
1 1 1   18   25    9 o   39.626   10.346   8.7732   5.8285  ?    7.4876   6.3993   15.030   14.117   33.327   11.636   45.925   17.111 -12.59819 20.69271     ? 
1 1 1   18   25   10 o  101.327   6.7939   75.190   8.7386  ?    82.224   11.098   63.715   14.175  108.797   7.6054   93.857   11.260 14.93937 13.58782     ? 
1 1 1   18   25   11 o   68.842   8.0755   35.024   7.0936  ?    35.520   9.1582   34.280   11.215   70.630   9.6671   67.054   12.938 3.575630 16.15107     ? 
1 1 1   18   25   12 o   87.959   7.1509   55.606   8.2721  ?    55.645   10.727   55.549   12.993   88.595   9.0272   87.324   11.093 1.271378 14.30179     ? 
1 1 1   18   25   13 o   97.872   7.4000   69.781   9.6314  ?    77.722   13.428   61.367   13.822  104.212   9.6069   91.532   11.258 12.68027 14.80001     ? 
1 1 1   18   25   14 o   89.222   7.2957   57.029   8.6890  ?    51.241   11.648   64.292   13.047   84.167   10.318   94.278   10.318 -10.11149 14.59132     ? 
1 1 1   18   25   15 o  158.570   7.6700  182.669   16.221  ?   176.433   21.682  190.596   24.446  156.074   10.357  161.067   11.316 -4.993042 15.34006     ? 
1 1 1   18   25   16 o   53.717   16.505   18.515   22.008  ?    38.231   34.408   4.8648   28.630   61.100   25.414   46.334   21.067 14.76584 33.01062     ? 
1 1 1   18   25   17 o  103.076   7.8980   78.892   10.771  ?    85.204   14.564   71.272   16.002  108.575   10.001   97.577   12.227 10.99808 15.79597     ? 
1 1 1   18   25   18 o   56.092   11.464   25.924   8.8858  ?    31.398   14.597   22.702   11.200   59.911   17.238   52.273   15.117 7.637943 22.92725     ? 
1 1 1   18   25   19 o  142.324   9.1833  158.079   17.495  ?   168.511   25.772  149.165   23.825  146.452   13.120  138.197   12.853 8.254944 18.36664     ? 
1 1 1   18   25   20 o   82.851   9.1384   54.002   10.089  ?    51.590   13.423   57.132   15.294   81.328   12.305   84.375   13.514 -3.046738 18.27677     ? 
1 1 1   18   25   21 o  108.711   5.8922   84.251   7.8509  ?    87.500   14.402   82.878   9.3646  108.646   9.8830  108.776   6.4184 -0.1304626 11.78433     ? 
1 1 1   18   25   22 o   27.691   7.8316   4.1926   4.3621  ?   -0.2310   8.3130   5.8733   5.1242   26.388   11.725   28.993   10.385 -2.605213 15.66322     ? 
1 1 1   18   25   23 o   33.560   7.8100   8.1252   4.2809  ?    13.041   6.4109   4.1693   5.7509   40.110   11.386   27.009   10.693 13.10183 15.62005     ? 
1 1 1   18   25   24 o   40.015   7.5098   13.022   4.6655  ?    4.5936   6.8670   20.249   6.3583   28.652   11.569   51.378   9.5789 -22.72665 15.01969     ? 
1 1 1   18   25   25 o  124.913   6.2109  115.828   10.343  ?   115.127   15.426  116.401   13.942  123.865   9.2849  125.962   8.2518 -2.097595 12.42179     ? 
1 1 1   18   25   26 o   41.429   10.217   16.114   6.9870  ?    17.929   10.105   14.451   9.6715   43.310   14.639   39.548   14.257 3.761578 20.43443     ? 
1 1 1   18   26    0 o  101.070   12.762   75.099   16.550  ?    0.0000   0.0000   75.099   16.550  101.070   12.762  101.070   12.762 -0.000000 0.000000     ? 
1 1 1   18   26    1 f  110.585   8.4234   89.753   12.488  ?    86.682   17.646   92.834   17.676  108.520   12.123  112.650   11.698 -4.129616 16.84675     ? 
1 1 1   18   26    2 o   67.233   9.8351   36.232   9.8374  ?    65.001   14.014   8.2790   13.813   94.664   11.037   39.803   16.282 54.86087 19.67025     ? 
1 1 1   18   26    3 o   82.890   11.763   57.891   12.254  ?    46.164   20.099   64.828   15.458   72.162   20.048   93.617   12.311 -21.45551 23.52608     ? 
1 1 1   18   26    4 o   88.804   6.3700   56.177   7.5137  ?    47.863   10.663   64.375   10.589   81.855   9.7123   95.752   8.2448 -13.89645 12.73992     ? 
1 1 1   18   26    5 o   61.183   7.3921   27.337   5.8315  ?    34.582   8.5176   20.944   8.0006   69.803   9.0975   52.563   11.654 17.23931 14.78416     ? 
1 1 1   18   26    6 o  101.071   6.1006   72.283   8.2543  ?    69.108   11.850   75.275   11.504   98.717   8.9496  103.425   8.2929 -4.708672 12.20116     ? 
1 1 1   18   26    7 o  183.782   6.2221  239.699   14.852  ?   241.125   18.869  237.378   24.079  185.775   7.5723  181.789   9.8752 3.985504 12.44421     ? 
1 1 1   18   26    8 o   95.300   9.2119   66.046   11.406  ?    78.848   19.170   59.031   14.191  101.272   14.112   89.328   11.844 11.94359 18.42374     ? 
1 1 1   18   26    9 o   49.171   9.1042   18.778   6.0682  ?    17.584   8.3098   20.141   8.8823   47.549   12.762   50.792   12.987 -3.243374 18.20833     ? 
1 1 1   18   26   10 o   30.331   9.1084  -1.5500   5.5789  ?   -5.0630   6.3107   11.017   11.936   20.231   9.4422   40.431   15.579 -20.20012 18.21675     ? 
1 1 1   18   26   11 o  137.132   6.9828  134.733   12.634  ?   131.952   16.406  138.785   19.805  136.210   8.9799  138.054   10.696 -1.843903 13.96552     ? 
1 1 1   18   26   12 f  155.865   7.7903  176.999   16.131  ?   171.646   21.280  184.229   24.731  153.924   10.307  157.805   11.684 -3.880478 15.58062     ? 
1 1 1   18   26   13 o   25.612   7.7670   0.5391   4.8391  ?   -1.6377   6.8941   2.6531   6.7940   23.750   10.607   27.474   11.349 -3.723755 15.53399     ? 
1 1 1   18   26   14 o   78.753   7.5751   45.608   7.9637  ?    45.714   10.782   45.480   11.814   79.209   10.148   78.296   11.249 0.9120331 15.15024     ? 
1 1 1   18   26   15 o   43.880   9.2315   15.384   6.3629  ?    22.480   8.7578   7.4500   9.2601   53.220   12.484   34.540   13.603 18.67990 18.46308     ? 
1 1 1   18   26   16 o   62.506   9.0188   31.967   7.3990  ?    40.589   10.214   22.446   10.733   73.793   10.319   51.220   14.794 22.57297 18.03754     ? 
1 1 1   18   26   17 o   81.175   8.1189   51.711   8.3459  ?    58.087   11.147   43.578   12.590   88.984   9.3396   73.366   13.283 15.61757 16.23778     ? 
1 1 1   18   26   18 o  103.286   7.5814   80.463   10.444  ?    90.602   14.937   70.766   14.608  110.303   10.096   96.268   11.313 14.03472 15.16285     ? 
1 1 1   18   26   19 o   58.018   8.6613   26.429   6.4844  ?    21.741   8.4787   33.033   10.065   51.699   12.389   64.338   12.107 -12.63872 17.32257     ? 
1 1 1   18   26   20 o   43.479   10.499   16.781   7.2531  ?    17.393   8.9278   15.594   12.439   44.924   13.628   42.035   15.975 2.888535 20.99791     ? 
1 1 1   18   26   21 o   44.516   9.1512   17.486   6.4363  ?    8.1892   9.9126   24.262   8.4629   34.471   13.906   54.560   11.899 -20.08884 18.30236     ? 
1 1 1   18   26   22 o   35.181   8.3268   6.9609   3.4936  ?    16.326   9.3346   5.4355   3.7674   43.164   14.055   27.198   8.9326 15.96687 16.65351     ? 
1 1 1   18   26   23 o   28.962   7.9352   5.6551   4.3741  ?    5.5875   6.6621   5.7063   5.7992   29.218   11.528   28.707   10.908 0.5112114 15.87048     ? 
1 1 1   18   26   24 o   35.077   8.3499   10.558   4.6870  ?    9.1220   7.1343   11.648   6.2168   33.187   12.201   36.967   11.402 -3.780010 16.69984     ? 
1 1 1   18   27    0 o   24.166   15.332   2.8208   10.782  ?    2.8208   10.782   0.0000   0.0000   24.166   15.332   24.166   15.332 0.000000 0.000000     ? 
1 1 1   18   27    1 o  105.995   8.3507   83.281   11.860  ?    79.507   16.794   87.037   16.752  103.333   12.117  108.657   11.495 -5.324081 16.70146     ? 
1 1 1   18   27    2 o   45.247   11.064   15.580   9.1570  ?    24.096   11.807   2.7267   14.505   54.234   15.472   36.259   15.820 17.97456 22.12806     ? 
1 1 1   18   27    3 o   49.689   11.650   20.673   9.4535  ?    12.830   15.315   25.501   12.016   43.620   17.393   55.758   15.505 -12.13895 23.30030     ? 
1 1 1   18   27    4 o  127.188   7.9658  118.757   13.545  ?   131.409   19.472  106.895   18.854  134.178   10.819  120.199   11.694 13.97940 15.93155     ? 
1 1 1   18   27    5 o   85.619   6.4101   52.506   7.3136  ?    47.269   10.524   57.398   10.171   81.120   9.6721   90.119   8.4146 -8.999901 12.82012     ? 
1 1 1   18   27    6 o   93.764   6.1220   62.200   7.6584  ?    71.240   11.118   54.039   10.564  100.465   8.2505   87.062   9.0468 13.40328 12.24404     ? 
1 1 1   18   27    7 o   14.481   3.7940  -0.5241   1.4088  ?   -6.5011   2.3758   2.7174   1.7496   9.1790   4.5930   19.783   6.0400 -10.60399 7.587937     ? 
1 1 1   18   27    8 o   56.521   10.178   25.721   7.5721  ?    26.767   12.366   25.094   9.5778   56.545   15.731   56.498   12.920 0.4700089E-01 20.35614     ? 
1 1 1   18   27    9 o   65.497   10.220   35.463   8.8165  ?    29.600   13.698   39.610   11.520   58.468   16.659   72.525   11.842 -14.05727 20.43950     ? 
1 1 1   18   27   10 o   46.169   8.8407   19.418   6.6677  ?    25.610   7.6857   0.5769   13.407   59.198   9.6794   33.140   14.797 26.05802 17.68142     ? 
1 1 1   18   27   11 o   44.096   9.3901   15.826   6.0410  ?    17.966   8.6573   13.795   8.4337   46.861   13.207   41.332   13.352 5.528461 18.78012     ? 
1 1 1   18   27   12 o   42.185   8.6728   14.219   5.2587  ?    11.539   7.2943   17.119   7.5882   38.195   12.424   46.176   12.104 -7.981297 17.34551     ? 
1 1 1   18   27   13 o  103.710   7.0341   79.987   9.7222  ?    82.091   13.178   77.474   14.403  105.855   9.2811  101.565   10.572 4.290115 14.06818     ? 
1 1 1   18   27   14 o   65.311   9.3481   34.735   7.8937  ?    33.897   11.511   35.480   10.846   64.020   13.810   66.601   12.602 -2.581139 18.69626     ? 
1 1 1   18   27   15 o   99.551   7.0486   73.277   9.3502  ?    62.924   12.659   85.707   13.871   91.527   10.311  107.576   9.6130 -16.04868 14.09724     ? 
1 1 1   18   27   16 o   39.133   9.4222   12.560   5.9484  ?    10.729   8.2687   14.524   8.5637   36.754   13.190   41.513   13.459 -4.758942 18.84444     ? 
1 1 1   18   27   17 o   50.859   9.2608   22.204   6.3475  ?    23.632   8.3003   20.193   9.8508   53.932   11.802   47.786   14.275 6.146736 18.52160     ? 
1 1 1   18   27   18 o   38.454   9.4720   11.389   6.7363  ?    2.4667   9.8078   19.356   9.2681   29.755   12.995   47.153   13.785 -17.39860 18.94402     ? 
1 1 1   18   27   19 o   25.959   7.5355  -0.5262   4.5777  ?   -6.5530   5.8604   8.9068   7.3317   17.937   8.5835   33.980   12.388 -16.04307 15.07101     ? 
1 1 1   18   27   20 o   40.324   10.307   1.5091   6.5967  ?   -6.1645   7.2523   38.288   15.877   20.555   9.7546   60.093   18.161 -39.53761 20.61499     ? 
1 1 1   18   27   21 o   43.412   9.4679   16.787   6.3532  ?    10.589   8.5818   24.303   9.4505   35.142   13.289   51.683   13.489 -16.54102 18.93577     ? 
1 1 1   18   28    0 o   57.584   18.331   31.114   12.468  ?    31.114   12.468   0.0000   0.0000   57.584   18.331   57.584   18.331 0.000000 0.000000     ? 
1 1 1   18   28    1 o   82.370   9.3470   53.860   10.321  ?    54.269   14.854   53.478   14.352   82.467   13.429   82.272   13.005 0.1952438 18.69399     ? 
1 1 1   18   28    2 o   59.540   10.944   30.749   8.8366  ?    33.608   12.710   28.073   12.295   62.490   15.289   56.590   15.665 5.899475 21.88888     ? 
1 1 1   18   28    3 o  151.905   7.6860  174.507   15.623  ?   165.046   22.338  183.566   21.859  147.154   11.317  156.657   10.403 -9.502686 15.37210     ? 
1 1 1   18   28    4 o   87.202   9.3743   61.173   10.597  ?    53.910   15.187   68.064   14.793   80.369   14.627   94.035   11.729 -13.66603 18.74853     ? 
1 1 1   18   28    5 o  115.133   6.0472   95.853   9.3339  ?    97.472   13.451   94.350   12.962  115.976   8.6473  114.290   8.4557 1.686043 12.09437     ? 
1 1 1   18   28    6 f   73.765   7.5256   42.598   6.8604  ?    29.689   10.005   54.056   9.4252   60.752   12.687   86.778   8.0977 -26.02532 15.05124     ? 
1 1 1   18   28    7 o   95.701   6.6180   66.916   8.3586  ?    68.763   13.073   65.638   10.871   96.098   10.143   95.305   8.5040 0.7929382 13.23596     ? 
1 1 1   18   28    8 o   50.033   9.2556   20.603   6.2981  ?    18.943   8.9256   22.250   8.8881   47.785   13.390   52.280   12.782 -4.495327 18.51111     ? 
1 1 1   18   28    9 o   68.148   9.3287   38.174   8.1713  ?    33.408   12.568   41.664   10.754   62.112   15.208   74.183   10.808 -12.07106 18.65749     ? 
1 1 1   18   28   10 f   37.458   9.8993   10.506   5.8239  ?    10.924   6.3791   8.4148   14.274   37.169   11.564   37.746   16.070 -0.5770645 19.79862     ? 
1 1 1   18   28   11 o   71.223   8.0608   40.869   7.1334  ?    45.907   9.2776   33.585   11.156   79.128   8.7414   63.318   13.546 15.81043 16.12156     ? 
1 1 1   18   28   12 o   34.462   8.8514   9.0227   5.2747  ?    7.7010   7.1062   10.644   7.8715   32.498   12.134   36.426   12.890 -3.927135 17.70283     ? 
1 1 1   18   28   13 o   24.235   6.7986  -0.2546   3.8672  ?   -6.8797   5.2157   7.8348   5.7634   16.428   7.9220   32.041   11.051 -15.61255 13.59713     ? 
1 1 1   18   28   14 o   27.579   7.9115   3.9938   4.5322  ?    3.7792   6.0114   4.2764   6.8989   26.817   10.825   28.341   11.540 -1.524035 15.82307     ? 
1 1 1   18   28   15 o   21.828   7.0218  -2.7210   4.6463  ?    0.5979   6.2296  -6.8816   6.9750   23.799   10.376   19.856   9.4636 3.942968 14.04366     ? 
1 1 1   18   28   16 o   82.912   8.2965   57.442   8.2717  ?    64.906   10.539   45.466   13.349   93.808   8.3758   72.015   14.324 21.79276 16.59293     ? 
1 1 1   18   28   17 o   41.324   9.4816   14.961   6.0054  ?    11.950   7.9095   19.058   9.2279   37.114   12.938   45.534   13.864 -8.419949 18.96326     ? 
1 1 1   18   28   18 o   79.084   9.0719   54.423   9.3001  ?    59.562   12.921   48.899   13.397   85.081   11.322   73.087   14.178 11.99429 18.14382     ? 
1 1 1   18   29    0 o   61.534   19.667   36.936   14.307  ?    0.0000   0.0000   36.936   14.307   61.534   19.667   61.534   19.667 -0.000000 0.000000     ? 
1 1 1   18   29    1 o   75.267   10.740   50.677   10.730  ?    71.951   15.399   30.601   14.960   95.152   12.066   55.383   17.771 39.76959 21.48030     ? 
1 1 1   18   29    2 f   37.575   11.015   9.9601   9.2570  ?    4.8228   14.912   13.181   11.808   35.338   15.703   39.812   15.452 -4.474060 22.03024     ? 
1 1 1   18   29    3 o   45.013   11.908   17.391   9.6722  ?    10.808   12.362   27.780   15.531   37.908   15.443   52.119   18.131 -14.21164 23.81687     ? 
1 1 1   18   29    4 o   28.993   9.3113  -0.9077   7.8610  ?   -0.0046   11.529  -1.6922   10.746   29.882   13.500   28.104   12.828 1.777964 18.62251     ? 
1 1 1   18   29    5 o   40.235   11.091   13.097   9.6002  ?   -0.0458   15.771   20.835   12.101   33.360   15.343   47.109   16.019 -13.74900 22.18176     ? 
1 1 1   18   29    6 o   70.956   7.7925   40.187   6.9920  ?    31.544   10.230   47.764   9.5784   61.601   12.799   80.311   8.8919 -18.71046 15.58496     ? 
1 1 1   18   29    7 o   58.034   8.2077   25.645   6.2165  ?    37.430   9.9084   17.994   7.9833   69.739   10.593   46.330   12.540 23.40890 16.41539     ? 
1 1 1   18   29    8 o   83.224   9.3259   57.621   9.6122  ?    54.488   15.766   59.475   12.127   78.123   15.592   88.325   10.236 -10.20119 18.65183     ? 
1 1 1   18   29    9 o   74.271   8.0055   43.192   7.9624  ?    43.832   11.611   42.624   10.940   74.506   11.618   74.037   11.017 0.4690552 16.01108     ? 
1 1 1   18   29   10 o   55.415   11.147   25.278   7.2522  ?    22.973   8.0010   35.890   17.170   53.241   11.537   57.589   19.077 -4.348835 22.29459     ? 
1 1 1   18   29   11 o   45.699   10.313   19.091   7.1323  ?    18.741   10.034   19.449   10.140   45.307   14.556   46.091   14.615 -0.7833633 20.62685     ? 
1 1 1   18   29   12 o   54.163   10.276   25.781   7.2334  ?    23.002   8.7444   31.803   12.873   51.561   12.722   56.764   16.142 -5.203419 20.55272     ? 
1 1 1   18   29   13 o   39.104   9.3550   10.779   5.6647  ?    5.5707   6.7259   23.491   10.508   28.858   11.520   49.349   14.743 -20.49120 18.71009     ? 
1 1 1   18   29   14 o   34.739   9.3440   10.564   6.1005  ?    12.366   7.2353   6.1306   11.346   37.391   12.384   32.086   13.996 5.304775 18.68804     ? 
1 1 1   18   30    0 o   28.853   17.535   9.5997   12.663  ?    9.5997   12.663   0.0000   0.0000   28.853   17.535   28.853   17.535 0.000000 0.000000     ? 
1 1 1   18   30    1 o   24.274   8.2057  -8.7686   7.5394  ?  -12.6412   10.406  -4.4900   10.938   22.264   10.842   26.285   12.321 -4.021196 16.41148     ? 
1 1 1   18   30    2 o   39.810   11.351   14.731   9.3301  ?    15.015   12.701   14.398   13.750   40.040   15.879   39.579   16.224 0.4618111 22.70180     ? 
1 1 1   18   30    3 o   72.286   16.616   51.298   15.773  ?    51.298   15.773   0.0000   0.0000   72.286   16.616  ?   ?       ?      ?     ? 
1 1 1   18   30    4 o   46.350   17.002   23.081   13.842  ?    23.081   13.842   0.0000   0.0000   46.350   17.002  ?   ?       ?      ?     ? 
1 1 1   18   30    5 o   40.593   16.205   16.480   13.309  ?    16.480   13.309   0.0000   0.0000   40.593   16.205  ?   ?       ?      ?     ? 
1 1 1   18   30    6 o   81.953   8.3343   52.572   8.8827  ?    41.574   11.074   72.412   14.874   70.827   11.657   93.078   11.914 -22.25176 16.66850     ? 
1 1 1   18   30    7 o   36.365   8.5947   11.586   5.0460  ?    8.8836   7.4737   13.850   6.8406   32.887   12.410   39.843   11.894 -6.956303 17.18934     ? 
1 1 1   18   30    8 o   60.025   8.4392   31.176   6.5803  ?    26.019   9.8010   35.409   8.8791   53.035   13.686   67.016   9.8778 -13.98158 16.87838     ? 
1 1 1   19    0    1 o  365.511   7.2528  900.713   35.494  ?   896.480   50.138  904.966   50.254  364.646   10.270  366.377   10.244 0.000000 0.000000     ? 
1 1 1   19    0    2 o  485.418   9.3292  1609.65   52.578  ?   1628.58   60.975  1554.77  103.823  491.931   9.2484  478.904   16.205 -0.000000 0.000000     ? 
1 1 1   19    0    3 o  229.624   7.7715  354.539   20.773  ?   351.714   24.060  362.814   41.172  228.398   7.8750  230.849   13.400 -0.000000 0.000000     ? 
1 1 1   19    0    4 o  236.834   7.7772  376.826   21.469  ?   373.591   24.873  386.278   42.514  235.411   7.8974  238.257   13.400 -0.000000 0.000000     ? 
1 1 1   19    0    5 o  219.947   7.9278  333.163   20.114  ?   338.394   23.349  318.112   39.609  224.020   7.7919  215.875   13.809 -0.000000 0.000000     ? 
1 1 1   19    0    6 o  101.059   8.3263   65.709   9.9042  ?    85.589   19.293   58.595   11.541  110.245   13.603   91.873   9.6060 0.000000 0.000000     ? 
1 1 1   19    0    7 o  187.070   7.7282  235.536   16.866  ?   232.941   19.580  243.002   33.206  185.688   7.8939  188.452   13.288 -0.000000 0.000000     ? 
1 1 1   19    0    8 o  442.880   8.9318  1324.47   45.965  ?   1327.19   91.483  1323.56   53.163  442.355   15.461  443.404   8.9472 0.000000 0.000000     ? 
1 1 1   19    0    9 o  244.007   7.8114  400.742   22.210  ?   398.013   25.736  408.706   43.962  242.977   7.9158  245.037   13.469 -0.000000 0.000000     ? 
1 1 1   19    0   10 o  231.602   7.6612  352.377   20.724  ?   341.049   23.903  386.673   41.592  224.846   7.9483  238.358   13.100 -0.000000 0.000000     ? 
1 1 1   19    0   11 o  326.179   8.1719  715.338   30.994  ?   711.015   35.835  728.173   61.744  324.903   8.2350  327.456   14.118 -0.000000 0.000000     ? 
1 1 1   19    0   12 o  329.122   8.7102  734.200   36.096  ?   735.374   44.219  731.855   62.492  330.064   10.009  328.180   14.258 -0.000000 0.000000     ? 
1 1 1   19    0   13 o   67.358   12.703   37.561   9.3765  ?    39.305   11.377   33.867   16.555   73.277   12.726   61.438   21.990 -0.000000 0.000000     ? 
1 1 1   19    0   14 o  203.280   8.0688  289.128   18.744  ?   297.203   21.760  265.905   36.902  209.804   7.7566  196.755   14.151 -0.000000 0.000000     ? 
1 1 1   19    0   15 o  221.264   8.2469  331.095   23.127  ?   339.818   39.509  326.548   28.524  222.999   13.318  219.530   9.7307 -0.000000 0.000000     ? 
1 1 1   19    0   16 o  229.406   6.8518  356.542   20.983  ?   372.714   29.752  340.539   29.596  234.657   9.4881  224.155   9.8875 0.000000 0.000000     ? 
1 1 1   19    0   17 o   35.732   12.135   12.716   6.7318  ?    13.838   9.6521   11.654   9.3935   37.340   17.364   34.125   16.958 0.000000 0.000000     ? 
1 1 1   19    0   18 o  110.234   7.8179   84.476   11.292  ?    84.025   15.964   84.927   15.976  109.921   11.087  110.548   11.026 -0.000000 0.000000     ? 
1 1 1   19    0   19 o  134.751   8.7779  118.751   14.635  ?   147.205   26.538  106.316   17.544  145.381   13.901  124.120   10.722 0.000000 0.000000     ? 
1 1 1   19    0   20 o  237.172   6.9080  381.481   21.888  ?   385.739   30.848  377.165   31.062  238.535   9.6779  235.808   9.8601 -0.000000 0.000000     ? 
1 1 1   19    0   21 o   53.967   11.667   24.994   7.8101  ?    16.623   10.796   34.184   11.312   41.025   18.393   66.908   14.358 -0.000000 0.000000     ? 
1 1 1   19    0   22 o  197.834   8.7860  269.263   21.523  ?   266.778   37.849  270.450   26.165  196.306   14.559  199.362   9.8394 -0.000000 0.000000     ? 
1 1 1   19    0   23 o  108.695   7.9755   82.573   11.321  ?    81.346   16.126   83.765   15.897  107.797   11.481  109.593   11.074 0.000000 0.000000     ? 
1 1 1   19    0   24 o  317.255   7.2207  683.742   30.626  ?   648.203   43.169  719.752   43.455  308.835   10.448  325.675   9.9690 0.000000 0.000000     ? 
1 1 1   19    0   25 o   26.970   11.394   5.3444   7.0435  ?    6.3810   11.777   4.7672   8.7884   28.881   17.230   25.059   14.915 0.000000 0.000000     ? 
1 1 1   19    0   26 o   33.396   12.550   11.069   7.4381  ?    11.576   12.120   10.762   9.4210   34.195   18.637   32.597   16.813 0.000000 0.000000     ? 
1 1 1   19    0   27 o   36.045   12.309   13.212   6.9045  ?    13.704   10.166   12.791   9.4071   36.634   17.736   35.457   17.073 0.000000 0.000000     ? 
1 1 1   19    0   28 o   83.873   11.288   53.824   10.834  ?    50.834   17.564   55.659   13.764   79.912   18.869   87.833   12.394 -0.000000 0.000000     ? 
1 1 1   19    0   29 o   84.227   13.078   55.857   12.886  ?    60.190   18.024   51.325   18.430   89.011   16.858   79.444   19.998 -0.000000 0.000000     ? 
1 1 1   19    0   30 o   40.443   13.059   16.544   7.6779  ?    15.521   10.358   17.792   11.439   39.038   17.995   41.849   18.930 -0.000000 0.000000     ? 
1 1 1   19    0   31 o  142.014   7.4766  139.325   14.041  ?   131.070   19.312  148.582   20.450  137.474   10.619  146.555   10.528 -0.000000 0.000000     ? 
1 1 1   19    0   32 f  135.130   7.5244  126.889   13.434  ?   132.420   19.398  121.790   18.623  138.014   10.624  132.246   10.658 0.000000 0.000000     ? 
1 1 1   19    0   33 o   37.387   12.834   14.510   7.4870  ?    16.005   11.371   13.366   9.9478   39.029   18.773   35.745   17.504 0.000000 0.000000     ? 
1 1 1   19    0   34 o   69.664   11.506   38.588   9.2790  ?    51.775   13.979   28.201   12.406   83.364   13.585   55.964   18.574 0.000000 0.000000     ? 
1 1 1   19    0   35 o   26.777   12.403  -4.9543   8.1444  ?   -9.2846   9.0126   14.327   19.018   15.753   11.068   37.801   22.201 -0.000000 0.000000     ? 
1 1 1   19    0   36 o   60.639   10.618   44.796   11.336  ?    64.352   13.085 -14.0677   22.701   94.775   10.637   26.502   18.380 -0.000000 0.000000     ? 
1 1 1   19    0   37 o   24.074   10.966   0.9579   7.8259  ?   -1.1053   9.8301   4.5287   12.932   20.796   13.715   27.352   17.115 -0.000000 0.000000     ? 
1 1 1   19    0   38 f   57.621   13.564   35.678   10.933  ?    44.336   13.308   17.710   19.173   75.463   14.764   39.779   22.759 0.000000 0.000000     ? 
1 1 1   19    0   39 o   22.899   10.352   1.3332   7.1497  ?   -1.6672   9.7363   4.8447   10.533   20.185   13.423   25.614   15.765 0.000000 0.000000     ? 
1 1 1   19    0   40 o   36.719   15.220   14.619   12.351  ?    13.099   15.853   16.966   19.703   34.854   20.363   38.584   22.627 -0.000000 0.000000     ? 
1 1 1   19    0   41 o   33.746   11.278   8.2682   7.7368  ?   -5.3974   10.658   23.488   11.248   19.007   13.033   48.485   18.410 -0.000000 0.000000     ? 
1 1 1   19    0   42 o   12.929   6.6290 -17.1822   6.3209  ?  -26.2213   10.196 -11.5395   8.0557   12.404   9.1096   13.454   9.6327 0.000000 0.000000     ? 
1 1 1   19    0   43 o   18.766   9.0745  -4.2276   7.1320  ?   -2.7245   10.617  -5.4634   9.6275   19.935   13.484   17.598   12.147 0.000000 0.000000     ? 
1 1 1   19    0   44 o   27.004   11.430  -0.3477   8.1901  ?  -11.9350   10.417   18.414   13.255   15.911   11.315   38.096   19.862 0.000000 0.000000     ? 
1 1 1   19    0   45 o   29.330   12.478   10.493   9.1325  ?    5.1709   15.861   13.132   11.170   26.820   17.595   31.840   17.696 0.000000 0.000000     ? 
1 1 1   19    1    0 o  141.243   6.9799  135.919   13.053  ?   125.980   18.128  146.622   18.811  135.758   10.083  146.728   9.6541 0.000000 0.000000     ? 
1 1 1   19    1    1 o  283.520   4.8466  540.526   18.430  ?   533.539   26.031  547.548   26.097  281.679   6.8899  285.361   6.8181 -3.682098 9.693189     ? 
1 1 1   19    1    2 o   95.864   5.3618   62.078   6.8589  ?    55.151   9.7392   68.896   9.6613   90.518   8.0217  101.210   7.1168 -10.69203 10.72366     ? 
1 1 1   19    1    3 o  117.370   5.1042   92.665   8.0354  ?    93.203   11.388   92.130   11.340  117.711   7.2127  117.031   7.2242 0.6799393 10.20842     ? 
1 1 1   19    1    4 o  293.747   5.2621  579.836   20.550  ?   575.097   27.256  586.080   31.282  292.419   6.9492  295.075   7.9038 -2.656128 10.52430     ? 
1 1 1   19    1    5 o  257.297   4.8137  445.251   16.611  ?   438.742   23.500  451.750   23.484  255.412   6.8595  259.181   6.7554 -3.769669 9.627471     ? 
1 1 1   19    1    6 o  127.105   5.0070  108.780   8.5214  ?   101.107   12.020  116.532   12.082  122.582   7.3108  131.628   6.8433 -9.045418 10.01398     ? 
1 1 1   19    1    7 o  105.796   5.4737   74.832   7.7260  ?    80.199   11.676   70.651   10.305  109.135   7.9762  102.457   7.4984 6.678368 10.94740     ? 
1 1 1   19    1    8 o  138.771   4.8732  129.581   9.0668  ?   134.004   12.826  125.164   12.818  141.145   6.7750  136.396   7.0066 4.748810 9.746469     ? 
1 1 1   19    1    9 o  152.042   4.8189  155.529   9.8257  ?   152.184   13.894  158.876   13.897  150.401   6.8874  153.683   6.7418 -3.281662 9.637823     ? 
1 1 1   19    1   10 o   75.761   5.8856   38.767   5.9667  ?    36.622   8.5679   40.787   8.3142   73.706   8.6666   77.816   7.9658 -4.109764 11.77127     ? 
1 1 1   19    1   11 o  298.568   5.3118  602.556   21.054  ?   617.630   28.048  583.100   31.866  302.955   6.9024  294.181   8.0758 8.774689 10.62365     ? 
1 1 1   19    1   12 o  142.406   4.8487  136.573   9.2550  ?   131.374   13.134  141.700   13.043  139.701   7.0093  145.111   6.7014 -5.409988 9.697385     ? 
1 1 1   19    1   13 f  180.154   4.7646  218.467   11.513  ?   221.199   16.316  215.757   16.248  181.279   6.7102  179.029   6.7662 2.249542 9.529272     ? 
1 1 1   19    1   14 o   78.558   5.7770   41.668   6.0730  ?    45.285   8.6437   38.140   8.5345   81.945   7.8641   75.170   8.4646 6.774971 11.55397     ? 
1 1 1   19    1   15 o  163.579   4.8195  180.242   10.570  ?   173.564   14.875  187.054   15.023  160.509   6.9092  166.650   6.7211 -6.141312 9.639018     ? 
1 1 1   19    1   16 o  114.582   5.1218   88.495   7.8712  ?    87.432   11.059   89.587   11.205  113.885   7.2400  115.280   7.2467 -1.394539 10.24361     ? 
1 1 1   19    1   17 o  227.051   5.2318  349.063   15.737  ?   356.853   20.828  338.699   24.025  230.123   6.7477  223.978   7.9972 6.145386 10.46359     ? 
1 1 1   19    1   18 o  151.521   5.3046  154.960   10.659  ?   154.864   14.060  155.088   16.346  151.540   6.9175  151.502   8.0438 0.3753662E-01 10.60914     ? 
1 1 1   19    1   19 o   93.291   5.5624   59.170   6.8728  ?    48.067   9.6450   70.623   9.7961   84.284   8.5316  102.299   7.1394 -18.01472 11.12471     ? 
1 1 1   19    1   20 o   83.003   6.2577   46.776   6.8900  ?    45.915   10.500   47.427   9.1306   82.267   9.5159   83.740   8.1291 -1.472984 12.51539     ? 
1 1 1   19    1   21 o  149.156   6.1703  152.577   11.521  ?   145.722   20.081  155.940   14.066  146.333   10.231  151.979   6.9003 -5.645905 12.34060     ? 
1 1 1   19    1   22 o  182.813   4.8869  225.780   11.983  ?   223.237   16.905  228.348   16.988  181.774   6.9335  183.852   6.8888 -2.077789 9.773853     ? 
1 1 1   19    1   23 o  160.670   5.3674  172.177   11.433  ?   158.787   14.869  191.545   17.883  153.211   7.2354  168.129   7.9299 -14.91853 10.73474     ? 
1 1 1   19    1   24 o   86.556   6.6891   49.712   7.5362  ?    45.810   9.4232   56.637   12.553   82.096   8.5575   91.015   10.283 -8.918892 13.37812     ? 
1 1 1   19    1   25 o  180.308   6.2105  222.155   14.757  ?   225.260   19.246  217.724   22.990  182.116   7.8789  178.500   9.6022 3.616058 12.42092     ? 
1 1 1   19    1   26 o   57.374   7.8219   22.991   5.8815  ?    18.869   8.0800   27.637   8.5778   51.258   11.969   63.490   10.073 -12.23204 15.64375     ? 
1 1 1   19    1   27 o  103.198   6.2597   69.859   8.3926  ?    84.729   14.160   61.807   10.420  111.173   9.4962   95.223   8.1584 15.95026 12.51943     ? 
1 1 1   19    1   28 o   33.722   8.0345   6.5628   4.5814  ?    11.601   6.7172   2.1806   6.2646   40.412   11.713   27.033   11.001 13.37861 16.06901     ? 
1 1 1   19    1   29 o   36.640   9.0077   8.3533   5.5094  ?    11.233   7.9245   5.6594   7.6648   40.287   12.935   32.992   12.539 7.295197 18.01535     ? 
1 1 1   19    1   30 o   57.311   8.3540   23.753   6.2060  ?    23.949   8.6452   23.544   8.9143   57.627   11.586   56.995   12.038 0.6329308 16.70809     ? 
1 1 1   19    1   31 f   73.175   6.8238   37.065   6.6419  ?    38.338   8.9393   35.497   9.9239   74.727   8.9186   71.623   10.330 3.104675 13.64752     ? 
1 1 1   19    1   32 o   67.170   6.8919   31.372   6.1841  ?    33.491   8.5909   29.094   8.9091   69.650   9.1959   64.690   10.268 4.960426 13.78370     ? 
1 1 1   19    1   33 o   79.373   6.7537   43.465   7.0421  ?    32.627   9.5048   56.656   10.485   68.231   10.386   90.515   8.6364 -22.28397 13.50740     ? 
1 1 1   19    1   34 o  108.576   5.5984   81.255   8.1527  ?    81.235   11.475   81.274   11.585  108.577   7.8791  108.575   7.9554 0.2281189E-02 11.19675     ? 
1 1 1   19    1   35 o   51.153   8.9131   19.493   6.0278  ?    18.632   7.9581   20.652   9.2322   50.009   12.014   52.298   13.169 -2.289677 17.82616     ? 
1 1 1   19    1   36 o   49.398   9.4441   16.972   6.2453  ?    25.934   10.760   12.419   7.6692   57.916   14.005   40.880   12.673 17.03626 18.88823     ? 
1 1 1   19    1   37 o   53.460   9.4633   22.091   6.7348  ?    20.448   10.410   23.274   8.8324   51.283   14.492   55.637   12.174 -4.353920 18.92669     ? 
1 1 1   19    1   38 o   43.411   9.3575   14.487   6.2718  ?    19.059   8.2671   8.2887   9.6268   50.057   12.382   36.765   14.034 13.29160 18.71501     ? 
1 1 1   19    1   39 o   50.038   8.8927   19.432   5.9872  ?    17.119   8.5112   21.697   8.4239   46.854   13.056   53.223   12.077 -6.368519 17.78540     ? 
1 1 1   19    1   40 o   60.089   9.8163   29.507   8.1155  ?    38.047   10.889   18.838   12.172   71.952   11.283   48.227   16.066 23.72515 19.63263     ? 
1 1 1   19    1   41 o   33.470   8.8117   7.1646   5.5413  ?    10.931   7.5621   2.7965   8.1433   37.818   12.665   29.122   12.255 8.696037 17.62349     ? 
1 1 1   19    1   42 o   26.588   7.9797   1.3534   5.0447  ?   -1.6235   6.9261   4.7171   7.3624   23.413   10.531   29.762   11.992 -6.349520 15.95949     ? 
1 1 1   19    1   43 o   23.822   7.5890  -2.0769   5.3027  ?   -8.3308   8.5892   1.7747   6.7407   21.887   10.451   25.758   11.007 -3.870335 15.17803     ? 
1 1 1   19    1   44 o   21.398   6.9774  -7.8259   4.8451  ?    2.8792   7.5548 -15.3052   6.3147   27.680   11.735   15.115   7.5521 12.56437 13.95470     ? 
1 1 1   19    1   45 o   18.232   6.2821  -9.4681   4.7970  ?  -10.8182   6.2393  -7.5165   7.5018   16.403   8.0715   20.060   9.6286 -3.656286 12.56423     ? 
1 1 1   19    2    0 o   28.969   10.300   5.5963   5.9661  ?   -2.3138   8.1371   14.792   8.7736   18.512   12.297   39.426   16.527 0.000000 0.000000     ? 
1 1 1   19    2    1 o  286.984   4.8468  553.841   18.656  ?   560.225   26.422  547.494   26.345  288.636   6.8249  285.331   6.8838 3.305176 9.693553     ? 
1 1 1   19    2    2 o  282.581   4.8617  536.993   18.427  ?   538.901   26.138  535.109   25.982  283.079   6.8841  282.083   6.8669 0.9957275 9.723452     ? 
1 1 1   19    2    3 o  254.595   4.8018  435.858   16.396  ?   445.134   23.288  426.741   23.087  257.285   6.7483  251.905   6.8330 5.380219 9.603589     ? 
1 1 1   19    2    4 o  136.470   5.2496  124.473   9.5558  ?   117.838   12.734  133.025   14.457  132.350   7.1734  140.589   7.6666 -8.239258 10.49920     ? 
1 1 1   19    2    5 o  501.253   5.7398  1691.84   38.590  ?   1684.50   54.555  1699.18   54.595  500.162   8.1321  502.345   8.1026 -2.182709 11.47970     ? 
1 1 1   19    2    6 o  270.218   4.8464  491.119   17.564  ?   500.894   24.916  481.465   24.762  272.896   6.8071  267.540   6.9003 5.355743 9.692811     ? 
1 1 1   19    2    7 o   81.976   6.3499   47.307   6.6772  ?    34.936   10.078   56.988   8.9146   71.925   10.446   92.028   7.2220 -20.10359 12.69983     ? 
1 1 1   19    2    8 o  111.690   5.4367   83.977   8.0963  ?    83.901   10.872   84.072   12.131  111.657   7.2594  111.724   8.0951 -0.6731415E-01 10.87337     ? 
1 1 1   19    2    9 o  190.664   5.1076  245.185   12.948  ?   248.842   17.282  240.506   19.549  192.335   6.6992  188.993   7.7117 3.341507 10.21513     ? 
1 1 1   19    2   10 o  217.829   4.7723  319.384   13.932  ?   304.053   19.686  334.768   19.719  212.573   6.9043  223.085   6.5902 -10.51178 9.544665     ? 
1 1 1   19    2   11 o  231.075   4.7780  359.273   14.804  ?   372.348   21.039  346.452   20.834  235.249   6.6675  226.901   6.8456 8.347900 9.556031     ? 
1 1 1   19    2   12 o  147.539   4.8512  146.540   9.5984  ?   143.669   13.600  149.389   13.549  146.093   6.9403  148.985   6.7800 -2.892410 9.702393     ? 
1 1 1   19    2   13 o  184.479   4.7662  229.102   11.788  ?   238.914   16.765  219.509   16.577  188.396   6.6345  180.561   6.8446 7.834366 9.532343     ? 
1 1 1   19    2   14 o  224.026   5.1006  335.457   15.224  ?   316.067   20.181  361.065   23.192  216.612   6.9460  231.439   7.4711 -14.82635 10.20121     ? 
1 1 1   19    2   15 o  156.955   4.8926  166.066   10.289  ?   157.152   14.532  175.028   14.571  152.710   7.0947  161.199   6.7391 -8.489120 9.785192     ? 
1 1 1   19    2   16 o  183.314   5.2149  227.508   12.658  ?   232.710   16.733  220.549   19.356  185.859   6.7122  180.770   7.9828 5.089355 10.42971     ? 
1 1 1   19    2   17 o  186.925   5.2397  235.689   12.983  ?   235.560   17.103  235.864   19.944  186.948   6.8206  186.901   7.9558 0.4708862E-01 10.47933     ? 
1 1 1   19    2   18 o   38.894   7.1804   9.0409   4.6907  ?    20.064   6.7160  -1.4577   6.5542   53.601   9.6985   24.186   10.591 29.41495 14.36088     ? 
1 1 1   19    2   19 o  111.522   5.6655   83.153   8.3910  ?    90.409   12.997   77.966   10.988  115.607   8.3815  107.436   7.6251 8.170647 11.33098     ? 
1 1 1   19    2   20 o   44.376   8.6208   14.239   5.4379  ?    9.3271   8.4196   17.754   7.1228   38.628   13.355   50.124   10.905 -11.49609 17.24150     ? 
1 1 1   19    2   21 o  145.230   6.2679  146.648   11.321  ?   133.020   19.683  153.386   13.840  139.734   10.502  150.727   6.8456 -10.99306 12.53582     ? 
1 1 1   19    2   22 o  157.986   5.2604  169.230   11.045  ?   171.898   14.725  165.798   16.700  159.511   6.8822  156.461   7.9575 3.049271 10.52081     ? 
1 1 1   19    2   23 o  107.281   6.2745   74.547   8.6569  ?    66.289   10.595   91.135   15.016   98.893   7.9873  115.669   9.6788 -16.77568 12.54894     ? 
1 1 1   19    2   24 o   60.503   7.8148   25.833   6.0202  ?    26.835   7.7300   24.287   9.5976   62.760   9.1827   58.245   12.648 4.515236 15.62951     ? 
1 1 1   19    2   25 o   45.087   9.1638   13.958   5.7132  ?    17.003   9.3023   12.113   7.2394   48.701   13.677   41.472   12.200 7.229103 18.32764     ? 
1 1 1   19    2   26 o  130.848   5.7996  116.529   10.178  ?   118.046   14.496  115.054   14.294  131.687   8.2067  130.010   8.1972 1.677170 11.59929     ? 
1 1 1   19    2   27 o   84.242   6.7915   49.271   7.5319  ?    38.762   10.676   59.685   10.627   74.979   10.616   93.505   8.4736 -18.52603 13.58303     ? 
1 1 1   19    2   28 f  101.420   5.8158   70.499   7.8177  ?    68.069   11.890   72.349   10.376   99.726   8.8890  103.113   7.5021 -3.387085 11.63169     ? 
1 1 1   19    2   29 o   91.737   6.0372   57.000   7.3892  ?    64.675   11.129   50.949   9.8818   97.201   8.5360   86.272   8.5397 10.92975 12.07435     ? 
1 1 1   19    2   30 o   83.143   6.4502   47.555   7.1633  ?    47.702   10.627   47.433   9.6976   83.165   9.5268   83.121   8.6982 0.4345703E-01 12.90036     ? 
1 1 1   19    2   31 o   96.715   6.1296   63.201   7.8860  ?    53.696   10.499   75.508   11.946   88.447   8.8497  104.982   8.4836 -16.53512 12.25922     ? 
1 1 1   19    2   32 o   37.358   8.5563   9.5595   4.9430  ?    7.5975   6.8994   11.629   7.0854   34.425   12.079   40.291   12.122 -5.866180 17.11263     ? 
1 1 1   19    2   33 o  112.994   5.5555   87.980   8.4040  ?    82.160   11.909   93.752   11.861  109.163   8.1337  116.824   7.5694 -7.660904 11.11097     ? 
1 1 1   19    2   34 o   77.395   6.9593   41.271   7.1563  ?    37.496   9.3677   46.562   11.090   73.309   9.5269   81.481   10.147 -8.171364 13.91866     ? 
1 1 1   19    2   35 o   75.165   7.3170   40.193   7.2252  ?    41.245   9.4123   38.683   11.274   76.800   9.1372   73.530   11.431 3.269600 14.63393     ? 
1 1 1   19    2   36 o   40.521   10.237   9.9958   6.4751  ?    16.493   12.279   7.4932   7.6207   46.722   16.130   34.320   12.612 12.40215 20.47490     ? 
1 1 1   19    2   37 o   75.562   9.2128   42.708   8.2214  ?    42.121   15.108   42.955   9.7995   73.051   15.872   78.073   9.3578 -5.022476 18.42555     ? 
1 1 1   19    2   38 o   35.058   9.2702   7.7116   5.9012  ?    6.2387   8.5589   9.0462   8.1473   33.641   13.128   36.476   13.092 -2.835060 18.54034     ? 
1 1 1   19    2   39 o   57.452   9.6198   25.948   7.2960  ?    25.858   10.170   26.043   10.473   57.443   13.438   57.461   13.769 -0.1800919E-01 19.23962     ? 
1 1 1   19    2   40 o   47.553   7.9697   16.794   6.4622  ?   -1.0671   9.5040   32.152   8.8129   28.260   12.548   66.845   9.8293 -38.58487 15.93949     ? 
1 1 1   19    2   41 o   46.528   9.1966   16.950   6.0466  ?    22.636   9.1410   12.527   8.0625   53.129   12.946   39.928   13.065 13.20073 18.39313     ? 
1 1 1   19    2   42 o   44.391   9.4990   15.715   6.3056  ?    22.056   9.4744   10.672   8.4486   51.549   13.531   37.233   13.335 14.31536 18.99808     ? 
1 1 1   19    2   43 o   31.451   8.7004   5.6018   5.7417  ?   -0.4881   8.4550   10.814   7.8218   26.198   11.720   36.704   12.862 -10.50597 17.40070     ? 
1 1 1   19    2   44 o   22.154   7.2842  -4.1105   5.1965  ?   -3.5658   7.7796  -4.5493   6.9827   23.103   10.680   21.205   9.9088 1.898069 14.56841     ? 
1 1 1   19    2   45 o   19.497   6.6457  -8.2748   5.1777  ?  -10.5351   7.1784  -5.8236   7.4753   18.156   8.8765   20.838   9.8929 -2.681828 13.29147     ? 
1 1 1   19    3    0 o  202.305   8.4678  282.446   21.145  ?   289.590   25.750  267.655   37.054  206.908   9.3215  197.702   14.139 0.000000 0.000000     ? 
1 1 1   19    3    1 o  210.838   5.0958  298.924   14.263  ?   299.894   21.800  298.198   18.860  211.091   7.6996  210.585   6.6772 0.5058136 10.19166     ? 
1 1 1   19    3    2 o  310.512   5.3221  648.941   21.969  ?   649.674   29.198  647.983   33.352  310.785   7.0042  310.239   8.0149 0.5459595 10.64418     ? 
1 1 1   19    3    3 o  387.145   5.6280  1010.68   28.946  ?   1021.22   38.487  996.947   43.922  389.581   7.3653  384.710   8.5119 4.870270 11.25609     ? 
1 1 1   19    3    4 o  101.103   5.5734   68.608   7.5300  ?    66.558   10.157   71.109   11.220   99.444   7.6149  102.762   8.1404 -3.317757 11.14686     ? 
1 1 1   19    3    5 o   52.149   7.8518   19.206   5.3178  ?    21.093   7.3064   17.079   7.7545   55.026   10.277   49.272   11.873 5.753899 15.70357     ? 
1 1 1   19    3    6 o  167.504   5.1683  190.069   11.491  ?   199.014   15.411  178.867   17.246  172.019   6.6791  162.988   7.8888 9.030716 10.33655     ? 
1 1 1   19    3    7 o  312.103   5.6785  656.046   23.770  ?   647.405   33.610  664.693   33.622  310.038   8.0821  314.167   7.9787 -4.129333 11.35693     ? 
1 1 1   19    3    8 o  311.165   5.3226  651.433   22.024  ?   648.984   29.264  654.631   33.445  310.566   7.0252  311.763   7.9980 -1.196655 10.64526     ? 
1 1 1   19    3    9 o  287.598   4.8833  556.445   18.833  ?   572.996   26.800  540.296   26.472  291.830   6.8466  283.365   6.9650 8.465332 9.766603     ? 
1 1 1   19    3   10 o  151.025   5.1862  153.341   10.400  ?   155.011   15.915  152.096   13.738  151.702   7.8215  150.347   6.8127 1.354630 10.37247     ? 
1 1 1   19    3   11 o  170.509   5.0886  193.801   11.570  ?   178.479   15.377  213.792   17.564  162.833   7.0405  178.186   7.3489 -15.35283 10.17721     ? 
1 1 1   19    3   12 o   70.183   7.0755   34.148   6.3777  ?    27.023   9.0483   41.183   8.9908   62.233   11.254   78.134   8.5790 -15.90116 14.15106     ? 
1 1 1   19    3   13 o  216.150   5.0963  313.820   14.646  ?   321.767   22.356  307.844   19.385  218.481   7.6288  213.819   6.7593 4.662033 10.19253     ? 
1 1 1   19    3   14 o  161.251   5.1535  174.833   11.055  ?   172.091   14.668  178.439   16.819  159.838   6.8419  162.663   7.7087 -2.825760 10.30709     ? 
1 1 1   19    3   15 o  196.160   5.2146  260.790   13.542  ?   268.688   17.931  250.305   20.661  199.726   6.6934  192.594   7.9980 7.131790 10.42926     ? 
1 1 1   19    3   16 o  155.029   5.6099  162.378   11.652  ?   170.396   16.415  154.238   16.541  158.918   7.7010  151.140   8.1594 7.778076 11.21972     ? 
1 1 1   19    3   17 o  287.219   4.9254  556.227   18.975  ?   552.810   26.814  559.655   26.854  286.332   6.9818  288.107   6.9492 -1.774353 9.850705     ? 
1 1 1   19    3   18 o   87.276   6.5330   51.798   7.6165  ?    48.785   11.068   54.507   10.497   84.809   9.7298   89.744   8.7207 -4.935272 13.06595     ? 
1 1 1   19    3   19 o  177.939   5.2435  211.532   12.392  ?   229.510   19.183  198.656   16.234  184.301   7.7600  171.577   7.0541 12.72409 10.48702     ? 
1 1 1   19    3   20 o  160.114   5.2110  171.889   11.134  ?   161.147   14.861  185.634   16.811  154.484   7.1720  165.744   7.5618 -11.25964 10.42203     ? 
1 1 1   19    3   21 o  173.422   5.5991  203.676   13.016  ?   198.246   18.559  208.933   18.260  171.112   8.0863  175.732   7.7468 -4.620300 11.19828     ? 
1 1 1   19    3   22 o  201.957   5.5901  276.200   15.140  ?   278.697   21.661  273.815   21.169  202.835   7.9620  201.079   7.8488 1.755966 11.18015     ? 
1 1 1   19    3   23 o   71.801   6.3432   35.043   6.0788  ?    39.813   8.7478   30.589   8.4533   76.573   8.5171   67.030   9.4023 9.543785 12.68641     ? 
1 1 1   19    3   24 o  108.818   6.1219   80.796   8.9082  ?    86.147   12.438   75.160   12.764  112.602   8.2356  105.034   9.0602 7.567734 12.24387     ? 
1 1 1   19    3   25 o   53.812   9.1024   20.866   6.4822  ?    21.063   9.1537   20.667   9.1808   54.076   12.816   53.547   12.929 0.5287132 18.20474     ? 
1 1 1   19    3   26 o  122.948   6.0366  103.422   9.9156  ?    94.319   14.160  112.182   13.890  117.513   8.9835  128.384   8.0660 -10.87054 12.07327     ? 
1 1 1   19    3   27 o   36.842   7.5266   8.5376   5.1560  ?   -6.2958   8.3919   17.533   6.5349   24.052   11.109   49.633   10.158 -25.58098 15.05326     ? 
1 1 1   19    3   28 o  123.507   6.4478  104.277   9.9953  ?   105.242   17.564  103.815   12.155  123.463   10.606  123.550   7.3351 -0.8695984E-01 12.89558     ? 
1 1 1   19    3   29 o   26.073   7.9923  -1.6341   4.8331  ?    3.0249   8.7112  -3.7062   5.8093   31.585   12.926   20.560   9.4029 11.02462 15.98464     ? 
1 1 1   19    3   30 o   41.484   9.4275   11.303   5.7116  ?    14.957   9.8470   9.4510   7.0115   45.757   14.389   37.211   12.184 8.545929 18.85499     ? 
1 1 1   19    3   31 o  114.872   5.7690   90.351   8.7992  ?    89.855   13.401   90.726   11.667  114.429   8.7309  115.315   7.5430 -0.8859253 11.53801     ? 
1 1 1   19    3   32 o   62.442   8.6985   29.094   6.8847  ?    32.312   8.7942   23.999   11.065   68.264   9.6046   56.619   14.505 11.64463 17.39691     ? 
1 1 1   19    3   33 o   62.622   7.3911   27.911   6.0693  ?    26.413   8.6011   29.398   8.5655   60.381   11.026   64.864   9.8453 -4.482994 14.78218     ? 
1 1 1   19    3   34 o   25.971   8.0361  -0.7170   5.2321  ?    0.1173   6.6620  -2.0596   8.4518   25.323   10.885   26.618   11.825 -1.294628 16.07218     ? 
1 1 1   19    3   35 o   94.042   6.2449   60.993   7.8255  ?    68.970   11.922   54.954   10.373   99.328   8.9483   88.756   8.7134 10.57145 12.48979     ? 
1 1 1   19    3   36 o   73.230   7.4476   38.146   7.2234  ?    39.592   11.202   37.116   9.4506   74.081   11.274   72.378   9.7348 1.702721 14.89519     ? 
1 1 1   19    3   37 o   30.028   8.4310   2.0970   5.3648  ?    9.1070   8.2329  -3.0762   7.0725   36.793   13.166   23.263   10.535 13.53053 16.86198     ? 
1 1 1   19    3   38 o   61.422   7.8902   28.164   6.2331  ?    20.012   8.7515   36.557   8.8799   50.999   12.811   71.845   9.2149 -20.84552 15.78049     ? 
1 1 1   19    3   39 o   56.398   9.5174   23.803   6.9381  ?    19.777   8.7131   30.779   11.469   50.394   12.851   62.401   14.042 -12.00658 19.03488     ? 
1 1 1   19    3   40 o   48.596   8.7269   18.202   5.6916  ?    19.906   8.3844   16.746   7.7513   50.670   12.430   46.522   12.252 4.148178 17.45380     ? 
1 1 1   19    3   41 o   23.262   7.2804  -2.9884   4.9346  ?  -10.9858   7.4531   3.2534   6.5845   19.061   9.2577   27.463   11.239 -8.401453 14.56076     ? 
1 1 1   19    3   42 o   46.680   9.4378   17.987   6.1866  ?    18.767   9.2029   17.344   8.3565   47.389   13.702   45.971   12.982 1.418510 18.87555     ? 
1 1 1   19    3   43 o   25.267   7.6067  -1.7149   5.0817  ?    7.1454   7.3679  -9.7539   7.0181   31.972   12.260   18.562   9.0078 13.41003 15.21332     ? 
1 1 1   19    3   44 o   68.080   8.2960   37.439   7.2703  ?    33.890   10.891   40.293   9.7649   63.381   13.237   72.778   10.003 -9.397106 16.59207     ? 
1 1 1   19    3   45 o   30.186   9.1501   4.4915   6.5951  ?    1.4152   8.6831   8.6859   10.139   26.835   11.950   33.537   13.860 -6.701422 18.30016     ? 
1 1 1   19    4    0 o  565.883   10.520  2151.09   74.940  ?   2121.53   91.264  2212.26  131.304  560.776   12.146  570.990   17.180 0.000000 0.000000     ? 
1 1 1   19    4    1 o  151.821   5.5151  155.153   11.230  ?   156.633   15.960  153.701   15.806  152.539   7.8004  151.104   7.7987 1.434433 11.03024     ? 
1 1 1   19    4    2 o  180.374   5.1141  217.378   12.281  ?   207.172   16.253  230.960   18.750  175.499   6.9046  185.248   7.5460 -9.748978 10.22813     ? 
1 1 1   19    4    3 o   86.616   5.9390   50.194   6.8670  ?    47.220   9.1827   53.969   10.343   83.735   8.1760   89.498   8.6164 -5.763641 11.87809     ? 
1 1 1   19    4    4 o  325.892   5.7490  715.278   25.128  ?   726.746   35.568  703.851   35.504  328.509   8.0722  323.274   8.1880 5.235199 11.49798     ? 
1 1 1   19    4    5 o   54.924   7.2701   20.938   5.1568  ?    29.852   7.5340   13.080   7.0735   66.565   8.4383   43.284   11.841 23.28117 14.54029     ? 
1 1 1   19    4    6 f  152.397   6.0020  161.562   11.502  ?   172.743   14.294  141.021   19.375  160.259   6.6497  144.535   9.9939 15.72397 12.00400     ? 
1 1 1   19    4    7 o  117.071   5.6711   92.252   8.8989  ?    97.236   12.750   87.518   12.426  120.159   7.9113  113.983   8.1275 6.175591 11.34216     ? 
1 1 1   19    4    8 o  137.794   5.2405  128.254   9.6108  ?   131.649   12.916  124.041   14.386  139.880   6.8842  135.708   7.9032 4.171814 10.48106     ? 
1 1 1   19    4    9 o  126.849   5.3882  109.825   9.0323  ?   120.167   12.171   97.146   13.476  133.640   6.7898  120.058   8.3684 13.58237 10.77642     ? 
1 1 1   19    4   10 o  205.887   5.4285  285.499   14.990  ?   288.479   21.312  282.582   21.089  206.950   7.6777  204.824   7.6763 2.126022 10.85692     ? 
1 1 1   19    4   11 o  123.836   5.3249  103.367   8.7825  ?   103.858   11.760  102.748   13.206  124.202   7.0591  123.470   7.9743 0.7318420 10.64990     ? 
1 1 1   19    4   12 o  177.592   5.1163  211.925   12.100  ?   208.112   16.111  216.859   18.328  175.807   6.8322  179.377   7.6176 -3.570114 10.23258     ? 
1 1 1   19    4   13 o  160.345   5.5319  173.640   11.862  ?   157.581   16.707  189.966   16.846  152.820   8.1508  167.871   7.4815 -15.05049 11.06383     ? 
1 1 1   19    4   14 o  199.403   5.2084  271.062   13.726  ?   289.802   18.326  247.120   20.714  207.445   6.5864  191.362   8.0703 16.08246 10.41686     ? 
1 1 1   19    4   15 o  121.320   5.1042   99.222   8.3046  ?    96.915   11.710  101.556   11.779  119.896   7.2819  122.744   7.1544 -2.848618 10.20842     ? 
1 1 1   19    4   16 o  126.072   5.4633  107.624   9.1126  ?   105.013   14.002  109.543   12.002  124.672   8.3735  127.472   7.0197 -2.800232 10.92664     ? 
1 1 1   19    4   17 o   90.269   6.0192   55.245   7.1909  ?    54.240   11.055   55.982   9.4674   89.492   9.2099   91.047   7.7525 -1.554634 12.03843     ? 
1 1 1   19    4   18 o  125.348   5.8302  106.496   9.7791  ?   100.429   14.026  112.234   13.641  121.823   8.5839  128.873   7.8918 -7.050522 11.66031     ? 
1 1 1   19    4   19 o  113.819   5.9633   87.347   9.0576  ?   100.476   13.219   75.726   12.436  121.894   8.0851  105.745   8.7679 16.14909 11.92662     ? 
1 1 1   19    4   20 o  126.059   5.5474  107.085   9.2798  ?   110.143   14.286  104.853   12.206  127.539   8.3509  124.578   7.3045 2.960464 11.09474     ? 
1 1 1   19    4   21 o   52.748   8.1254   18.896   5.5650  ?    26.391   8.7784   13.860   7.1956   61.265   11.091   44.232   11.878 17.03297 16.25080     ? 
1 1 1   19    4   22 o   72.294   8.1145   34.370   7.4684  ?    49.107   12.145   25.408   9.4707   84.788   10.679   59.800   12.220 24.98795 16.22892     ? 
1 1 1   19    4   23 o  136.948   6.2299  129.026   10.732  ?   123.057   18.520  132.043   13.168  134.194   10.289  139.702   7.0272 -5.507462 12.45985     ? 
1 1 1   19    4   24 o   28.183   7.5968   2.3435   4.3409  ?    7.6354   6.2911  -2.4658   5.9974   34.305   11.551   22.062   9.8700 12.24356 15.19360     ? 
1 1 1   19    4   25 o   49.832   10.247   15.117   6.2703  ?    12.720   7.0701   23.950   13.572   42.314   11.938   57.351   16.657 -15.03706 20.49303     ? 
1 1 1   19    4   26 o   45.694   7.9609   15.155   5.0727  ?    21.349   7.0734   8.5967   7.2787   54.985   9.9575   36.402   12.424 18.58281 15.92181     ? 
1 1 1   19    4   27 o   55.818   8.5770   22.447   6.2375  ?    23.304   8.9167   21.626   8.7288   56.896   12.059   54.739   12.200 2.157265 17.15391     ? 
1 1 1   19    4   28 o   43.094   8.1150   13.179   4.9046  ?    17.667   7.0688   9.0125   6.8108   49.628   10.916   36.559   12.011 13.06948 16.22998     ? 
1 1 1   19    4   29 o   86.938   6.2847   51.431   7.2830  ?    56.288   11.079   47.735   9.6650   90.461   9.1305   83.415   8.6384 7.046631 12.56931     ? 
1 1 1   19    4   30 o  124.028   5.5728  104.107   9.2094  ?   113.541   14.040   96.984   12.201  128.841   8.1245  119.215   7.6300 9.626740 11.14564     ? 
1 1 1   19    4   31 o   45.447   9.1980   14.958   5.9045  ?    13.628   8.2697   16.342   8.4333   43.562   13.094   47.331   12.921 -3.768929 18.39592     ? 
1 1 1   19    4   32 o   45.392   8.5061   15.143   5.3291  ?    12.060   7.6114   18.108   7.4638   40.977   12.613   49.806   11.417 -8.829700 17.01224     ? 
1 1 1   19    4   33 o   52.676   9.2201   20.756   6.2519  ?    21.070   7.6842   20.141   10.753   53.767   11.025   51.585   14.781 2.181561 18.44025     ? 
1 1 1   19    4   34 o   91.431   6.7647   58.156   8.2585  ?    50.974   11.310   66.358   12.087   85.286   9.8871   97.576   9.2353 -12.28999 13.52948     ? 
1 1 1   19    4   35 o   65.668   8.9051   32.273   7.5527  ?    31.548   10.865   32.951   10.507   64.744   12.963   66.591   12.213 -1.846977 17.81028     ? 
1 1 1   19    4   36 o  130.113   6.4329  119.302   11.211  ?   115.131   16.081  123.247   15.637  127.698   9.3888  132.528   8.7966 -4.830566 12.86584     ? 
1 1 1   19    4   37 o   31.133   8.9573   2.9022   6.0162  ?    7.6070   8.9370  -0.9966   8.1356   35.620   13.540   26.646   11.731 8.974010 17.91465     ? 
1 1 1   19    4   38 o   34.190   9.5747   6.2045   6.5410  ?    4.7302   9.1343   7.7561   9.3708   32.603   13.278   35.777   13.799 -3.173618 19.14936     ? 
1 1 1   19    4   39 o   25.844   7.9026  -0.8737   5.3640  ?    3.9846   7.0270  -7.6571   8.3033   29.272   11.744   22.416   10.578 6.856134 15.80516     ? 
1 1 1   19    4   40 o   43.737   8.6093   11.178   6.4924  ?   -1.8804   8.5484   28.976   9.9802   26.255   11.762   61.219   12.575 -34.96410 17.21857     ? 
1 1 1   19    4   41 o   21.418   7.0139  -4.1485   4.7908  ?   -5.3843   6.9184  -3.0101   6.6405   20.894   9.7951   21.942   10.042 -1.048521 14.02776     ? 
1 1 1   19    4   42 o   28.635   8.3297   3.5287   5.1849  ?    5.6374   7.5261   1.6239   7.1531   30.847   12.226   26.422   11.316 4.424673 16.65934     ? 
1 1 1   19    4   43 o   32.560   8.2906   5.8386   5.4120  ?   -2.7500   7.6075   14.639   7.7006   23.369   10.714   41.751   12.655 -18.38137 16.58118     ? 
1 1 1   19    4   44 o   32.743   9.0055   7.6947   5.6842  ?    6.9823   7.9487   8.4403   8.1319   31.903   12.590   33.583   12.879 -1.680527 18.01093     ? 
1 1 1   19    4   45 o   30.891   10.000   2.2481   9.1346  ?    3.5079   14.570   1.4321   11.725   32.327   14.823   29.454   13.427 2.872826 20.00052     ? 
1 1 1   19    5    0 o   81.231   8.7667   47.749   8.7430  ?    41.886   12.496   53.372   12.237   75.404   13.694   87.057   10.950 -0.000000 0.000000     ? 
1 1 1   19    5    1 o   73.202   6.3219   36.492   6.1210  ?    38.837   8.1758   33.502   9.2330   75.941   8.0266   70.463   9.7692 5.478294 12.64371     ? 
1 1 1   19    5    2 o   80.428   6.2655   44.149   6.6619  ?    47.885   8.9535   39.515   9.9713   84.329   7.9158   76.527   9.7144 7.802032 12.53108     ? 
1 1 1   19    5    3 o  145.934   5.2294  143.016   10.157  ?   140.833   13.501  145.862   15.417  144.684   6.9569  147.184   7.8094 -2.500412 10.45876     ? 
1 1 1   19    5    4 o   94.475   7.1178   61.871   8.6658  ?    67.163   11.127   53.713   13.815   99.847   8.3087   89.102   11.559 10.74445 14.23561     ? 
1 1 1   19    5    5 o  294.172   6.0014  579.137   22.345  ?   571.183   27.308  595.256   38.875  291.363   6.9875  296.981   9.7592 -5.618286 12.00281     ? 
1 1 1   19    5    6 o   34.924   9.6248   3.7371   5.6094  ?    2.0338   6.3634   9.6747   11.881   27.358   11.105   42.490   15.724 -15.13242 19.24961     ? 
1 1 1   19    5    7 o   79.334   7.1439   42.313   7.4757  ?    43.578   11.762   41.455   9.6828   80.278   10.924   78.391   9.2090 1.886719 14.28770     ? 
1 1 1   19    5    8 o  198.576   6.1254  267.172   16.023  ?   273.148   20.917  258.685   24.927  201.383   7.7437  195.768   9.4931 5.614166 12.25085     ? 
1 1 1   19    5    9 o   80.925   6.7613   43.946   6.9079  ?    45.028   12.067   43.419   8.4249   81.571   11.029   80.280   7.8241 1.291519 13.52264     ? 
1 1 1   19    5   10 o  185.361   6.0253  228.056   14.709  ?   250.622   23.543  213.606   18.839  192.688   9.1091  178.034   7.8892 14.65407 12.05056     ? 
1 1 1   19    5   11 o  195.218   5.4782  257.191   14.327  ?   245.220   20.409  268.821   20.117  190.704   7.9787  199.731   7.5090 -9.027420 10.95648     ? 
1 1 1   19    5   12 o  236.676   5.6963  369.464   17.281  ?   350.694   21.247  406.153   29.706  228.172   6.9424  245.180   9.0329 -17.00755 11.39256     ? 
1 1 1   19    5   13 o  122.025   5.3222  100.114   8.6765  ?    97.373   11.693  103.472   12.942  120.195   7.2531  123.854   7.7908 -3.659729 10.64442     ? 
1 1 1   19    5   14 o   39.232   8.1419   10.217   4.7356  ?    6.1958   6.4919   14.790   6.9231   32.684   11.691   45.780   11.335 -13.09652 16.28376     ? 
1 1 1   19    5   15 o  225.374   6.7544  343.805   20.414  ?   346.888   29.199  340.856   28.552  226.348   9.6175  224.400   9.4862 1.947906 13.50871     ? 
1 1 1   19    5   16 o   45.822   8.7730   14.850   5.5190  ?    13.916   8.2274   15.614   7.4416   44.665   12.968   46.980   11.820 -2.314857 17.54609     ? 
1 1 1   19    5   17 o  118.197   5.4224   94.058   8.5498  ?    91.612   11.444   97.148   12.863  116.500   7.3234  119.894   7.9987 -3.393913 10.84488     ? 
1 1 1   19    5   18 o  108.502   5.5700   78.958   8.0461  ?    74.898   10.642   84.375   12.293  105.306   7.5347  111.697   8.2053 -6.390587 11.13996     ? 
1 1 1   19    5   19 o  187.070   4.8479  236.146   12.164  ?   239.523   17.263  232.817   17.141  188.402   6.8315  185.738   6.8804 2.664276 9.695843     ? 
1 1 1   19    5   20 o  179.470   5.2141  217.505   12.445  ?   219.433   18.906  216.031   16.531  180.082   7.8271  178.859   6.8908 1.223160 10.42815     ? 
1 1 1   19    5   21 o  162.026   6.2212  177.778   13.306  ?   180.646   20.815  175.795   17.303  162.960   9.5228  161.091   8.0081 1.869751 12.44240     ? 
1 1 1   19    5   22 o  126.304   5.1495  107.942   8.7235  ?   108.463   12.401  107.431   12.273  126.602   7.3031  126.005   7.2619 0.5970306 10.29907     ? 
1 1 1   19    5   23 o  149.919   6.0221  149.390   11.433  ?   163.157   20.127  142.832   13.892  154.601   9.7062  145.238   7.1310 9.362122 12.04418     ? 
1 1 1   19    5   24 o  101.114   6.9156   68.704   9.2255  ?    63.581   11.847   76.597   14.704   96.532   9.1502  105.696   10.372 -9.164154 13.83120     ? 
1 1 1   19    5   25 o   51.355   8.3078   19.431   5.5943  ?    22.533   7.3821   15.248   8.5740   56.526   10.108   46.184   13.188 10.34234 16.61553     ? 
1 1 1   19    5   26 o   36.313   9.5261   6.9549   5.6379  ?    6.0760   6.6049   9.3145   10.822   32.330   11.762   40.295   14.988 -7.965153 19.05221     ? 
1 1 1   19    5   27 o  108.390   5.8415   78.828   8.4203  ?    68.741   11.098   92.514   12.927  100.360   8.2441  116.420   8.2782 -16.05981 11.68304     ? 
1 1 1   19    5   28 o   28.481   7.8221   2.5978   4.6999  ?    7.2250   6.2022  -3.6427   7.2026   33.453   11.468   23.509   10.641 9.944096 15.64424     ? 
1 1 1   19    5   29 o   70.185   6.4496   33.897   6.0715  ?    34.164   8.6077   33.633   8.5654   70.463   9.1074   69.907   9.1348 0.5559692 12.89922     ? 
1 1 1   19    5   30 o   62.724   6.8193   27.112   5.7361  ?    26.391   8.0675   27.850   8.1573   61.867   9.7221   63.582   9.5651 -1.715153 13.63855     ? 
1 1 1   19    5   31 o   83.426   6.4217   48.815   7.0093  ?    37.142   9.9898   60.135   9.8373   73.134   10.184   93.717   7.8259 -20.58227 12.84347     ? 
1 1 1   19    5   32 o  100.761   7.0760   70.737   9.4718  ?    71.882   14.463   69.877   12.534  101.209   10.654  100.312   9.3155 0.8965607 14.15209     ? 
1 1 1   19    5   33 o  107.624   6.6093   79.515   9.0965  ?    76.875   11.208   84.611   15.572  105.613   7.9117  109.636   10.590 -4.023582 13.21864     ? 
1 1 1   19    5   34 o   50.133   9.3623   18.896   6.4191  ?    16.421   8.9855   21.475   9.1735   46.780   13.543   53.485   12.930 -6.704945 18.72455     ? 
1 1 1   19    5   35 o   54.948   8.9135   23.331   6.3582  ?    20.082   10.082   25.477   8.1927   50.950   14.215   58.946   10.758 -7.996113 17.82706     ? 
1 1 1   19    5   36 f   23.091   6.7984  -3.7483   4.3340  ?  -14.8113   6.3813   5.7241   5.9047   15.779   7.8356   30.403   11.112 -14.62451 13.59684     ? 
1 1 1   19    5   37 o   44.496   9.0676   14.985   5.7977  ?    18.091   8.1514   11.805   8.2479   48.839   12.416   40.152   13.218 8.686470 18.13530     ? 
1 1 1   19    5   38 o   59.380   8.7239   26.767   6.6415  ?    28.097   10.340   25.833   8.6656   60.170   13.177   58.591   11.437 1.578609 17.44786     ? 
1 1 1   19    5   39 o   24.252   7.6721  -3.9033   5.1444  ?    2.7100   8.2176  -8.1653   6.5970   29.513   12.360   18.991   9.0927 10.52260 15.34412     ? 
1 1 1   19    5   40 o   43.104   9.6929   14.696   6.3097  ?    15.487   8.4891   13.719   9.4319   44.259   13.258   41.949   14.143 2.310024 19.38589     ? 
1 1 1   19    5   41 o   25.315   7.6527  -1.9312   5.1709  ?    6.3659   7.3464 -10.0784   7.2797   31.559   12.205   19.071   9.2358 12.48796 15.30541     ? 
1 1 1   19    5   42 o   39.175   10.050   11.998   6.7474  ?    15.003   10.477   9.8690   8.8201   42.144   14.876   36.206   13.518 5.938221 20.10061     ? 
1 1 1   19    5   43 f   35.422   9.0696   9.8694   5.5939  ?    8.0729   8.0424   11.553   7.7857   33.346   12.804   37.497   12.849 -4.150597 18.13918     ? 
1 1 1   19    5   44 f   27.735   8.2529   3.4234   5.2838  ?    5.2279   7.0791   1.1536   7.9396   29.152   11.755   26.318   11.587 2.833883 16.50582     ? 
1 1 1   19    6    0 o  254.233   9.6773  440.138   32.741  ?   465.347   46.424  415.190   46.183  261.643   13.307  246.823   14.054 -0.000000 0.000000     ? 
1 1 1   19    6    1 o  241.308   6.7078  392.888   21.706  ?   382.930   30.628  402.937   30.768  238.221   9.5854  244.395   9.3860 -6.174667 13.41554     ? 
1 1 1   19    6    2 o   55.590   9.3305   20.426   6.6127  ?    27.232   11.367   16.945   8.1299   62.112   13.982   49.068   12.359 13.04396 18.66109     ? 
1 1 1   19    6    3 o  138.247   5.3423  128.835   9.7072  ?   127.855   15.310  129.493   12.553  137.753   8.2862  138.741   6.7454 -0.9879150 10.68468     ? 
1 1 1   19    6    4 o  104.407   5.5360   73.601   7.6301  ?    72.330   11.839   74.504   9.9793  103.594   8.5200  105.220   7.0710 -1.626602 11.07201     ? 
1 1 1   19    6    5 o  195.883   4.7407  258.017   12.451  ?   267.936   17.801  248.516   17.422  199.572   6.6500  192.194   6.7583 7.378448 9.481435     ? 
1 1 1   19    6    6 o   89.522   6.0777   55.421   7.1076  ?    63.473   9.5314   45.336   10.668   97.100   7.3183   81.945   9.7055 15.15533 12.15543     ? 
1 1 1   19    6    7 o  231.016   7.7415  359.487   23.988  ?   359.487   23.988   0.0000   0.0000  231.016   7.7415  ?   ?       ?      ?     ? 
1 1 1   19    6    8 o  184.854   7.7495  235.346   15.199  ?   238.042   16.991  224.548   34.007  188.074   6.7353  181.634   13.959 6.439774 15.49892     ? 
1 1 1   19    6    9 o   91.033   6.7563   55.741   8.1097  ?    54.691   10.498   57.295   12.770   90.032   8.6937   92.035   10.345 -2.003372 13.51260     ? 
1 1 1   19    6   10 o   62.390   9.3390   28.795   6.7545  ?    30.733   7.8106   23.048   13.451   67.478   8.6298   57.301   16.565 10.17635 18.67809     ? 
1 1 1   19    6   11 o   81.284   6.0615   44.873   6.5536  ?    47.068   8.8556   42.216   9.7445   83.535   7.9035   79.033   9.1924 4.502274 12.12293     ? 
1 1 1   19    6   12 o   47.549   8.3269   15.765   5.4436  ?    22.062   7.8957   10.060   7.5152   56.109   10.884   38.989   12.605 17.11948 16.65371     ? 
1 1 1   19    6   13 o  120.089   6.0190   93.166   9.1516  ?   110.191   16.370   85.426   11.037  127.610   9.5643  112.567   7.3102 15.04250 12.03804     ? 
1 1 1   19    6   14 o  204.077   5.7872  275.632   14.941  ?   297.987   26.314  264.995   18.151  209.848   9.3488  198.305   6.8240 11.54376 11.57447     ? 
1 1 1   19    6   15 o  157.105   6.7686  167.483   14.231  ?   162.381   20.634  172.111   19.653  154.757   9.9405  159.452   9.1892 -4.695175 13.53717     ? 
1 1 1   19    6   16 o  141.881   6.0266  136.104   10.828  ?   135.960   13.282  136.387   18.695  141.971   6.9751  141.791   9.8300 0.1806183 12.05328     ? 
1 1 1   19    6   17 o  187.888   6.2325  240.366   15.301  ?   245.218   19.658  232.907   24.372  190.521   7.6924  185.256   9.8083 5.265518 12.46502     ? 
1 1 1   19    6   18 o   79.866   6.5883   43.696   6.9796  ?    49.701   9.7023   37.256   10.048   85.690   8.4415   74.043   10.118 11.64790 13.17665     ? 
1 1 1   19    6   19 o   41.933   8.8391   12.225   5.3484  ?    12.712   7.4422   11.706   7.6916   42.607   12.323   41.258   12.676 1.348888 17.67819     ? 
1 1 1   19    6   20 o  116.328   5.5681   90.536   8.6286  ?    82.590   11.416  101.125   13.178  110.469   7.7047  122.188   8.0408 -11.71967 11.13630     ? 
1 1 1   19    6   21 f  163.082   5.2708  179.155   11.430  ?   186.159   17.483  173.927   15.105  165.770   7.8631  160.394   7.0212 5.375748 10.54157     ? 
1 1 1   19    6   22 o   75.628   6.0623   38.925   6.1260  ?    34.818   8.6124   43.130   8.7156   71.536   8.9758   79.719   8.1510 -8.182617 12.12451     ? 
1 1 1   19    6   23 o   81.463   6.2815   45.195   6.7817  ?    45.317   10.427   45.105   8.9280   81.461   9.5430   81.466   8.1706 -0.4562378E-02 12.56291     ? 
1 1 1   19    6   24 o  100.206   5.9239   67.543   7.8344  ?    72.799   12.410   64.061   10.102  103.302   8.9569   97.110   7.7554 6.191368 11.84787     ? 
1 1 1   19    6   25 f   30.269   7.7649   4.2768   4.4509  ?   -0.8983   6.4305   9.0362   6.1669   24.271   10.563   36.267   11.384 -11.99619 15.52986     ? 
1 1 1   19    6   26 f   43.002   8.7219   13.209   5.2599  ?    13.373   6.9370   12.987   8.0675   43.175   11.691   42.829   12.946 0.3462296 17.44374     ? 
1 1 1   19    6   27 o   87.538   6.2647   51.511   7.2834  ?    45.733   9.5233   59.652   11.305   81.767   8.6833   93.310   9.0326 -11.54345 12.52950     ? 
1 1 1   19    6   28 o   43.050   8.9240   13.204   5.4871  ?    14.898   8.0704   11.748   7.4827   45.355   12.740   40.745   12.500 4.610149 17.84805     ? 
1 1 1   19    6   29 o   65.166   6.7107   29.235   5.8483  ?    32.383   8.4203   26.300   8.1288   68.614   9.1494   61.719   9.8195 6.895691 13.42136     ? 
1 1 1   19    6   30 o  124.131   5.2788  105.118   8.7877  ?   104.216   12.502  105.999   12.355  123.583   7.5420  124.679   7.3879 -1.096062 10.55754     ? 
1 1 1   19    6   31 o   36.179   8.9096   8.5681   5.3349  ?    9.8615   7.1894   6.9832   7.9584   37.735   12.337   34.623   12.858 3.112415 17.81924     ? 
1 1 1   19    6   32 o  121.698   6.5752  104.696   10.178  ?   108.821   12.708   97.315   16.999  125.851   7.5284  117.545   10.782 8.305954 13.15033     ? 
1 1 1   19    6   33 o   96.903   6.2776   66.209   8.0042  ?    58.184   12.055   72.537   10.704   91.184   9.8567  102.621   7.7767 -11.43741 12.55514     ? 
1 1 1   19    6   34 o   50.058   9.5540   18.654   6.5894  ?    23.341   9.9393   14.979   8.8017   55.407   13.499   44.709   13.524 10.69826 19.10794     ? 
1 1 1   19    6   35 o   43.775   8.8551   13.620   5.7866  ?    7.2232   7.7714   21.580   8.6691   34.120   12.699   53.431   12.345 -19.31134 17.71018     ? 
1 1 1   19    6   36 f   18.822   6.2940  -6.3546   4.2074  ?   -5.3952   5.8530  -7.3805   6.0525   19.210   9.0070   18.433   8.7937 0.7773972 12.58791     ? 
1 1 1   19    6   37 o   36.656   8.7919   9.5666   5.1486  ?    9.7666   7.4937   9.3877   7.0858   37.014   12.606   36.299   12.259 0.7141418 17.58386     ? 
1 1 1   19    6   38 o   45.301   9.6115   13.337   6.1909  ?    25.409   11.123   7.9185   7.4520   56.263   14.609   34.338   12.494 21.92410 19.22296     ? 
1 1 1   19    6   39 o   51.073   8.6660   20.119   5.8752  ?    17.984   8.2255   22.344   8.3947   48.098   12.599   54.048   11.902 -5.949032 17.33202     ? 
1 1 1   19    6   40 o   32.255   8.9895   5.7488   5.7376  ?    3.5385   7.6957   8.5150   8.6092   29.243   12.079   35.268   13.317 -6.024921 17.97899     ? 
1 1 1   19    6   41 o   20.966   6.9358  -5.8370   4.9818  ?  -10.2203   7.3462  -2.1048   6.7787   19.129   9.2672   22.803   10.322 -3.674345 13.87169     ? 
1 1 1   19    6   42 o   26.456   8.0845   0.8562   5.3738  ?   -2.5699   7.5134   4.4444   7.6891   23.451   10.713   29.460   12.111 -6.009253 16.16903     ? 
1 1 1   19    6   43 f   32.510   8.7594   7.1383   5.5131  ?    3.1330   7.9046   10.932   7.6931   28.306   12.002   36.715   12.762 -8.408688 17.51871     ? 
1 1 1   19    6   44 o   26.971   8.0965   1.5937   5.6052  ?    7.6684   7.4646  -6.2601   8.4875   31.754   12.296   22.188   10.536 9.565670 16.19297     ? 
1 1 1   19    7    0 f  250.557   6.7713  424.220   22.680  ?   424.272   31.914  424.167   32.237  250.583   9.5264  250.532   9.6255 0.000000 0.000000     ? 
1 1 1   19    7    1 o   60.784   6.4156   24.855   5.1382  ?    24.567   6.6520   25.281   8.0904   60.380   8.2137   61.187   9.8579 -0.8072205 12.83129     ? 
1 1 1   19    7    2 o  126.992   5.2450  107.793   8.8997  ?    99.455   11.970  118.102   13.309  121.544   7.3421  132.439   7.4921 -10.89452 10.48991     ? 
1 1 1   19    7    3 o  153.035   5.5751  157.849   11.420  ?   156.401   16.652  159.135   15.692  152.348   8.1491  153.721   7.6105 -1.372528 11.15025     ? 
1 1 1   19    7    4 o  207.998   6.2123  296.410   16.781  ?   271.812   26.728  312.416   21.561  200.599   9.9338  215.396   7.4628 -14.79762 12.42468     ? 
1 1 1   19    7    5 o  159.996   5.5708  172.473   11.935  ?   172.490   17.388  172.459   16.412  159.982   8.1031  160.011   7.6469 -0.2870178E-01 11.14157     ? 
1 1 1   19    7    6 o   73.907   6.6485   37.100   6.5267  ?    35.111   9.7849   38.695   8.7601   72.072   10.122   75.742   8.6228 -3.670349 13.29696     ? 
1 1 1   19    7    7 o  218.748   6.0791  323.703   17.456  ?   318.364   27.565  327.278   22.555  217.101   9.4660  220.395   7.6299 -3.293701 12.15819     ? 
1 1 1   19    7    8 o  161.408   6.1459  176.388   13.086  ?   178.964   17.099  172.748   20.330  162.932   7.8242  159.884   9.4800 3.048401 12.29179     ? 
1 1 1   19    7    9 o   33.174   9.0397   5.0851   5.5124  ?    5.8834   6.7697   3.5143   9.4964   32.621   11.902   33.727   13.609 -1.106537 18.07937     ? 
1 1 1   19    7   10 o  148.965   6.1569  149.449   12.143  ?   147.251   15.891  152.533   18.825  147.732   8.0197  150.198   9.3441 -2.465500 12.31377     ? 
1 1 1   19    7   11 o   80.803   7.2088   45.529   7.1378  ?    40.901   12.709   47.661   8.6269   77.540   12.220   84.065   7.6509 -6.524757 14.41758     ? 
1 1 1   19    7   12 o  100.832   6.1516   69.448   8.2238  ?    59.281   11.883   78.794   11.393   93.603   9.4648  108.062   7.8603 -14.45875 12.30313     ? 
1 1 1   19    7   13 o   92.346   6.2913   57.682   7.7830  ?    57.232   11.265   58.093   10.765   91.981   9.1311   92.711   8.6571 -0.7294540 12.58263     ? 
1 1 1   19    7   14 o   51.369   8.6969   19.245   5.8744  ?    21.752   7.5473   15.391   9.3566   55.729   10.481   47.009   13.881 8.720055 17.39381     ? 
1 1 1   19    7   15 o  224.520   5.7936  338.314   16.571  ?   348.655   28.459  333.009   20.383  226.826   9.3541  222.214   6.8386 4.612045 11.58729     ? 
1 1 1   19    7   16 o  195.949   5.1715  259.692   13.461  ?   255.575   20.419  262.857   17.902  194.479   7.8276  197.419   6.7606 -2.939789 10.34297     ? 
1 1 1   19    7   17 o  256.842   5.2450  445.986   17.916  ?   442.140   27.095  448.973   23.882  255.736   7.8991  257.948   6.9026 -2.212051 10.49006     ? 
1 1 1   19    7   18 o  248.403   5.6223  417.483   18.732  ?   415.152   26.530  419.801   26.453  247.702   7.9851  249.104   7.9171 -1.401505 11.24467     ? 
1 1 1   19    7   19 o  124.109   5.5291  105.059   9.0804  ?   109.876   12.070   98.777   13.784  127.518   7.0567  120.700   8.5139 6.817772 11.05820     ? 
1 1 1   19    7   20 f  113.199   5.7497   88.616   8.5289  ?    98.056   11.336   76.302   12.947  120.440   7.0173  105.958   9.1100 14.48285 11.49934     ? 
1 1 1   19    7   21 o   84.382   6.1314   48.738   6.8307  ?    46.155   10.474   50.650   9.0105   82.314   9.4866   86.450   7.7707 -4.135765 12.26290     ? 
1 1 1   19    7   22 o   58.056   7.0335   23.895   5.2322  ?    18.153   7.5093   29.312   7.2942   50.438   11.372   65.674   8.2806 -15.23647 14.06697     ? 
1 1 1   19    7   23 o   72.368   6.5539   35.738   6.2230  ?    26.594   8.5125   46.235   9.1201   62.294   10.188   82.442   8.2475 -20.14846 13.10782     ? 
1 1 1   19    7   24 o   57.936   8.6418   25.147   6.2033  ?    19.564   10.894   27.826   7.5461   52.015   14.869   63.856   8.8105 -11.84032 17.28355     ? 
1 1 1   19    7   25 o  113.608   5.7853   88.805   8.6464  ?    83.541   13.380   92.580   11.330  110.487   9.0283  116.729   7.2366 -6.242279 11.57057     ? 
1 1 1   19    7   26 o   43.800   7.8056   13.805   4.7695  ?    19.167   6.7246   8.3776   6.7659   51.968   10.010   35.633   11.979 16.33447 15.61119     ? 
1 1 1   19    7   27 o   94.061   6.6367   61.011   8.3420  ?    65.282   11.621   56.471   11.982   97.588   8.8780   90.533   9.8673 7.054367 13.27340     ? 
1 1 1   19    7   28 o   59.697   8.0845   25.653   6.2334  ?    24.502   8.9236   26.749   8.7109   58.231   11.829   61.163   11.024 -2.932003 16.16905     ? 
1 1 1   19    7   29 o   36.006   8.4538   8.7028   4.7838  ?    9.6456   6.6703   7.7042   6.8646   37.328   11.855   34.683   12.055 2.645752 16.90759     ? 
1 1 1   19    7   30 o   26.973   7.8118   1.5431   4.5645  ?    4.3833   6.7888  -0.8002   6.1663   30.241   11.722   23.704   10.329 6.537611 15.62366     ? 
1 1 1   19    7   31 f   26.850   7.8668   1.8054   4.6195  ?    2.5872   6.0810   0.7386   7.1033   26.960   10.886   26.740   11.359 0.2204666 15.73367     ? 
1 1 1   19    7   32 o   43.449   8.4901   13.879   5.1048  ?    14.279   7.4719   13.529   6.9905   43.999   12.223   42.900   11.786 1.098671 16.98013     ? 
1 1 1   19    7   33 o   57.083   10.083   27.228   7.4001  ?    15.652   15.239   30.800   8.4653   47.798   17.784   66.367   9.5096 -18.56925 20.16672     ? 
1 1 1   19    7   34 o   99.341   7.4186   70.050   9.5530  ?    71.211   15.664   69.363   12.054   99.246   11.767   99.436   9.0380 -0.1908951 14.83723     ? 
1 1 1   19    7   35 o   45.970   8.6658   15.900   5.5221  ?    12.316   7.6873   19.721   7.9377   40.702   12.700   51.238   11.794 -10.53584 17.33170     ? 
1 1 1   19    7   36 o   37.540   8.7184   9.5721   5.5707  ?    15.344   7.5769   2.7812   8.2187   45.113   12.220   29.967   12.439 15.14585 17.43675     ? 
1 1 1   19    7   37 o   29.742   8.4013   2.6059   5.3584  ?    8.5297   7.9178  -2.3998   7.2784   35.523   12.885   23.961   10.784 11.56170 16.80267     ? 
1 1 1   19    7   38 o   44.167   9.1027   13.954   5.8063  ?    21.719   9.3075   9.0064   7.4291   52.645   13.204   35.689   12.533 16.95599 18.20531     ? 
1 1 1   19    7   39 o   58.109   9.5665   28.394   7.2276  ?    20.003   12.772   32.347   8.7663   49.223   16.459   66.994   9.7556 -17.77132 19.13298     ? 
1 1 1   19    7   40 o   36.290   9.2909   9.6956   6.1948  ?    13.686   7.9156   3.3887   9.9514   41.234   12.891   31.346   13.384 9.888168 18.58183     ? 
1 1 1   19    7   41 o   36.948   8.9381   9.9456   5.6408  ?    15.692   8.1845   4.7461   7.7850   43.720   13.000   30.176   12.270 13.54429 17.87623     ? 
1 1 1   19    7   42 o   21.785   7.1180  -3.6240   4.9207  ?   -6.0173   7.3035  -1.6345   6.6588   20.911   9.8838   22.659   10.246 -1.747429 14.23600     ? 
1 1 1   19    7   43 o   25.206   7.8942  -0.3419   5.4144  ?    2.8940   7.4523  -3.9597   7.8799   27.466   11.650   22.946   10.656 4.519432 15.78849     ? 
1 1 1   19    7   44 o   26.226   8.2339   1.3759   5.6499  ?    1.0093   7.2005   1.9633   9.1136   24.840   10.981   27.611   12.272 -2.771187 16.46788     ? 
1 1 1   19    8    0 o  154.436   8.2302  164.387   16.007  ?   166.570   19.924  160.411   26.883  156.455   9.5767  152.416   13.388 -0.000000 0.000000     ? 
1 1 1   19    8    1 o  135.434   6.0044  122.886   10.753  ?   119.074   13.978  128.413   16.830  132.933   7.8397  137.934   9.0968 -5.001938 12.00887     ? 
1 1 1   19    8    2 o  215.357   5.4845  312.439   15.835  ?   314.232   22.764  310.758   22.043  215.941   7.8593  214.771   7.6518 1.169983 10.96894     ? 
1 1 1   19    8    3 o  109.713   5.8585   81.518   8.5751  ?    76.906   12.571   85.532   11.727  106.762   8.7789  112.664   7.7601 -5.902412 11.71701     ? 
1 1 1   19    8    4 o  108.749   5.4595   78.806   7.8532  ?    84.880   12.345   74.678   10.178  112.196   8.2035  105.302   7.2062 6.893303 10.91907     ? 
1 1 1   19    8    5 o  124.171   6.2652  103.567   9.5153  ?   105.354   17.584  102.827   11.315  124.760   10.508  123.583   6.8263 1.176834 12.53034     ? 
1 1 1   19    8    6 o  318.918   6.2108  692.435   24.756  ?   670.700   43.467  702.870   30.118  314.782   10.295  323.053   6.9508 -8.270172 12.42168     ? 
1 1 1   19    8    7 o   74.800   7.5892   36.969   7.2261  ?    40.902   12.623   35.051   8.8131   77.578   12.131   72.022   9.1230 5.555443 15.17839     ? 
1 1 1   19    8    8 o   75.654   7.0386   42.341   6.3576  ?    29.333   10.208   50.584   8.1261   64.659   12.218   86.650   6.9918 -21.99103 14.07724     ? 
1 1 1   19    8    9 o  214.807   5.4889  311.741   15.788  ?   297.784   22.629  324.978   22.039  210.071   8.0312  219.542   7.4842 -9.471008 10.97786     ? 
1 1 1   19    8   10 o  195.245   5.5159  257.149   14.440  ?   258.236   20.721  256.122   20.134  195.632   7.8966  194.858   7.7036 0.7739410 11.03187     ? 
1 1 1   19    8   11 f  121.489   6.3392   99.436   10.122  ?   101.551   16.074   98.046   13.030  122.462   9.7859  120.516   8.0608 1.945801 12.67836     ? 
1 1 1   19    8   12 o  195.870   5.0932  258.489   13.227  ?   260.234   20.330  257.209   17.418  196.362   7.7190  195.377   6.6467 0.9851379 10.18631     ? 
1 1 1   19    8   13 o   96.552   5.6896   64.093   7.1935  ?    56.998   11.084   69.255   9.4552   91.764   9.0054  101.340   6.9561 -9.575134 11.37911     ? 
1 1 1   19    8   14 o  200.250   5.1501  272.185   13.627  ?   261.195   20.931  280.270   17.953  196.602   7.9374  203.898   6.5644 -7.296143 10.30015     ? 
1 1 1   19    8   15 o  357.777   5.9457  865.988   28.530  ?   866.513   40.633  865.477   40.067  357.863   8.4652  357.691   8.3513 0.1718140 11.89134     ? 
1 1 1   19    8   16 o   90.839   6.3178   56.042   7.6774  ?    53.548   11.104   58.326   10.626   88.857   9.3170   92.820   8.5353 -3.963219 12.63559     ? 
1 1 1   19    8   17 o  118.496   5.6140   95.979   8.7738  ?    88.929   13.408  101.258   11.603  114.544   8.7269  122.449   7.0646 -7.905441 11.22797     ? 
1 1 1   19    8   18 o  133.870   5.4181  120.640   9.6375  ?   125.621   14.795  116.968   12.702  136.189   8.0995  131.550   7.1986 4.638336 10.83614     ? 
1 1 1   19    8   19 o  300.918   5.3963  614.135   21.565  ?   621.686   28.661  604.281   32.739  303.260   7.0461  298.576   8.1751 4.683533 10.79255     ? 
1 1 1   19    8   20 o   76.854   6.4156   39.694   6.5737  ?    35.387   8.7532   45.267   9.9556   72.132   9.0472   81.576   9.0987 -9.444603 12.83117     ? 
1 1 1   19    8   21 o   41.397   8.9114   11.934   5.7044  ?    6.0301   8.6718   16.438   7.5736   34.854   13.316   47.941   11.846 -13.08757 17.82277     ? 
1 1 1   19    8   22 o   94.665   5.5151   61.254   6.9518  ?    53.891   9.9634   68.239   9.7044   88.999   8.3464  100.330   7.2113 -11.33147 11.03023     ? 
1 1 1   19    8   23 o  130.333   5.0875  115.216   8.8928  ?   115.953   12.681  114.503   12.474  130.735   7.2319  129.930   7.1575 0.8047943 10.17496     ? 
1 1 1   19    8   24 o   59.226   7.7586   25.275   5.8419  ?    21.731   9.1804   27.687   7.5731   54.810   12.731   63.642   8.8716 -8.832092 15.51719     ? 
1 1 1   19    8   25 o  123.719   5.5290  102.387   9.0772  ?   117.618   14.156   91.753   11.829  131.337   8.0360  116.102   7.5961 15.23431 11.05792     ? 
1 1 1   19    8   26 o   27.838   7.4030   2.0264   4.3062  ?   -4.4195   6.1442   8.2495   6.0371   20.790   9.5674   34.885   11.300 -14.09545 14.80591     ? 
1 1 1   19    8   27 o   68.839   7.2448   32.719   6.5977  ?    32.260   8.6243   33.366   10.245   68.430   9.3962   69.247   11.030 -0.8172607 14.48957     ? 
1 1 1   19    8   28 o   93.582   6.5167   60.233   8.1694  ?    60.153   11.270   60.323   11.859   93.576   8.9793   93.589   9.4469 -0.1359558E-01 13.03347     ? 
1 1 1   19    8   29 o   68.823   7.5911   33.427   6.7228  ?    41.411   9.7217   26.111   9.3068   77.527   9.3490   60.120   11.962 17.40737 15.18210     ? 
1 1 1   19    8   30 o   73.589   6.8126   37.020   6.6141  ?    28.716   8.8381   47.592   9.9718   64.178   10.267   83.000   8.9572 -18.82183 13.62513     ? 
1 1 1   19    8   31 o   32.923   8.3697   6.6869   4.7215  ?    7.9914   6.8807   5.5260   6.4907   34.760   12.070   31.087   11.598 3.672871 16.73935     ? 
1 1 1   19    8   32 o   52.521   8.5950   20.774   5.8607  ?    18.343   9.3145   22.368   7.5403   49.443   13.614   55.599   10.496 -6.156013 17.19000     ? 
1 1 1   19    8   33 o   96.591   6.4734   65.340   8.3505  ?    64.964   12.366   65.655   11.322   96.138   9.5895   97.043   8.6983 -0.9050293 12.94681     ? 
1 1 1   19    8   34 o   26.843   7.8809   0.7369   4.8622  ?    5.4866   7.1792  -3.2879   6.6086   31.476   12.094   22.211   10.108 9.264694 15.76185     ? 
1 1 1   19    8   35 o   32.390   8.7878   5.8783   5.3602  ?    5.0825   7.9078   6.5547   7.2907   31.877   12.565   32.903   12.289 -1.025946 17.57557     ? 
1 1 1   19    8   36 o   79.009   6.8984   44.800   7.2013  ?    41.071   10.850   47.736   9.6278   75.588   10.702   82.429   8.7080 -6.841751 13.79686     ? 
1 1 1   19    8   37 o   40.947   8.3627   11.062   5.6545  ?    1.5711   7.6776   22.313   8.3592   27.786   11.807   54.108   11.846 -26.32247 16.72542     ? 
1 1 1   19    8   38 o   24.819   7.6055  -1.5052   4.9068  ?    3.8862   7.1649  -6.2671   6.7337   29.322   11.825   20.316   9.5679 9.006683 15.21094     ? 
1 1 1   19    8   39 o   24.791   7.6704  -2.5337   5.3827  ?  -11.7935   8.3027   4.1798   7.0696   20.312   9.8433   29.271   11.766 -8.958399 15.34077     ? 
1 1 1   19    8   40 o   20.576   6.7158  -6.4042   4.5631  ?    0.9692   6.6846 -12.8378   6.2441   25.185   10.865   15.967   7.8975 9.218361 13.43165     ? 
1 1 1   19    8   41 o   28.016   8.1292   0.2699   5.8230  ?    9.4162   7.6987 -11.9580   8.9016   35.152   12.713   20.880   10.136 14.27238 16.25846     ? 
1 1 1   19    8   42 o   19.868   6.6468  -7.6282   4.7830  ?   -1.3921   7.0232 -13.0224   6.5319   23.420   10.562   16.316   8.0718 7.104006 13.29357     ? 
1 1 1   19    8   43 o   29.658   7.4823  -1.7468   5.2663  ?    16.327   7.8117 -16.8051   7.1303   43.331   12.652   15.985   7.9921 27.34667 14.96466     ? 
1 1 1   19    9    0 o   67.229   9.7292   34.371   7.6702  ?    37.762   10.574   30.604   11.143   72.079   11.916   62.379   15.383 0.000000 0.000000     ? 
1 1 1   19    9    1 o   59.647   6.8895   24.298   5.3192  ?    19.361   7.2399   30.087   7.8408   52.541   10.638   66.752   8.7573 -14.21098 13.77899     ? 
1 1 1   19    9    2 o  244.191   5.1989  404.811   16.751  ?   384.139   25.768  419.940   22.044  238.635   8.0505  249.748   6.5806 -11.11310 10.39788     ? 
1 1 1   19    9    3 o  233.432   5.4970  368.007   17.185  ?   351.890   24.609  383.345   24.008  228.393   8.0331  238.471   7.5057 -10.07813 10.99391     ? 
1 1 1   19    9    4 f  332.436   5.4386  744.794   23.932  ?   747.817   36.989  742.617   31.387  332.871   8.2847  332.001   7.0483 0.8699036 10.87728     ? 
1 1 1   19    9    5 o  127.746   5.9094  109.710   9.4950  ?   111.466   16.674  108.868   11.551  128.356   9.6852  127.136   6.7735 1.220375 11.81876     ? 
1 1 1   19    9    6 o  203.542   7.6308  284.547   17.999  ?   273.636   35.688  288.270   20.845  200.316   13.283  206.769   7.5159 -6.452972 15.26161     ? 
1 1 1   19    9    7 o  130.132   6.7136  114.064   11.718  ?    0.0000   0.0000  114.064   11.718  ?   ?   130.132   6.7136      ?      ?     ? 
1 1 1   19    9    8 o  292.462   7.8488  577.098   24.220  ?   586.295   55.429  574.928   26.927  292.811   14.113  292.113   6.8724 0.6982422 15.69758     ? 
1 1 1   19    9    9 o  227.963   7.6272  354.718   18.366  ?   349.153   41.640  356.062   20.464  226.021   13.735  229.905   6.6362 -3.884277 15.25445     ? 
1 1 1   19    9   10 o  177.347   5.7583  212.905   12.881  ?   210.941   22.355  213.881   15.760  176.521   9.4417  178.173   6.5946 -1.652176 11.51667     ? 
1 1 1   19    9   11 o  149.453   5.5353  151.051   11.075  ?   140.893   15.706  161.097   15.619  144.411   8.1085  154.495   7.5374 -10.08470 11.07069     ? 
1 1 1   19    9   12 o  212.232   5.1933  306.250   14.621  ?   321.902   19.598  286.604   21.956  218.508   6.6867  205.956   7.9480 12.55185 10.38664     ? 
1 1 1   19    9   13 o   79.061   5.6839   42.148   6.0060  ?    43.449   8.9319   41.074   8.1144   80.151   8.3082   77.972   7.7589 2.179733 11.36776     ? 
1 1 1   19    9   14 o   71.132   6.2359   34.174   5.8615  ?    34.793   9.1423   33.742   7.6379   71.621   9.5168   70.643   8.0608 0.9782562 12.47184     ? 
1 1 1   19    9   15 o   58.907   7.9106   24.501   5.5959  ?    23.097   10.175   25.110   6.7004   56.894   13.530   60.920   8.2000 -4.025906 15.82128     ? 
1 1 1   19    9   16 o  200.936   4.7924  272.550   12.916  ?   274.660   18.316  270.462   18.217  201.712   6.7698  200.161   6.7853 1.550552 9.584874     ? 
1 1 1   19    9   17 o   91.814   5.5660   57.508   6.7905  ?    49.172   9.6930   65.541   9.5159   85.159   8.4860   98.468   7.2050 -13.30820 11.13207     ? 
1 1 1   19    9   18 o   72.680   6.5116   35.523   6.3016  ?    39.090   9.6475   32.870   8.3221   75.797   9.4895   69.563   8.9193 6.233475 13.02321     ? 
1 1 1   19    9   19 o   88.122   6.3470   53.162   7.4494  ?    47.743   10.782   58.113   10.305   83.708   9.6026   92.536   8.3023 -8.828072 12.69405     ? 
1 1 1   19    9   20 o  110.421   6.2225   83.595   8.8384  ?    85.238   11.100   80.748   14.610  112.154   7.3787  108.687   10.022 3.466743 12.44510     ? 
1 1 1   19    9   21 f   57.317   8.8748   23.580   6.5980  ?    23.678   8.8241   23.455   9.9368   57.606   11.817   57.028   13.244 0.5778427 17.74968     ? 
1 1 1   19    9   22 f   93.184   6.5378   59.543   7.8628  ?    60.147   9.8940   58.508   12.954   94.068   7.8416   92.299   10.463 1.769409 13.07562     ? 
1 1 1   19    9   23 o  132.216   5.4801  120.596   9.5736  ?   133.303   12.963  105.352   14.199  140.182   6.8944  124.250   8.5202 15.93189 10.96021     ? 
1 1 1   19    9   24 o  101.546   6.0484   70.396   8.2339  ?    72.508   11.878   68.442   11.425  103.001   8.5973  100.090   8.5099 2.910873 12.09682     ? 
1 1 1   19    9   25 f   49.459   8.6504   18.081   5.6642  ?    15.235   9.0434   19.919   7.2659   46.086   13.657   52.833   10.621 -6.747894 17.30087     ? 
1 1 1   19    9   26 o   57.957   8.0088   24.751   5.9569  ?    18.889   9.1166   29.118   7.8691   50.813   13.242   65.101   9.0118 -14.28839 16.01760     ? 
1 1 1   19    9   27 o  199.392   5.2693  271.485   13.989  ?   273.681   18.734  268.717   21.032  200.516   6.9654  198.268   7.9085 2.249023 10.53856     ? 
1 1 1   19    9   28 o  128.662   5.7128  112.682   9.7350  ?   109.963   12.729  116.513   15.109  126.981   7.4739  130.344   8.6421 -3.363113 11.42562     ? 
1 1 1   19    9   29 f   66.487   8.3403   31.645   7.2199  ?    32.353   9.7223   30.774   10.780   68.093   10.645   64.880   12.842 3.212791 16.68055     ? 
1 1 1   19    9   30 o   64.885   6.7875   29.298   5.9027  ?    30.908   8.4736   27.780   8.2273   66.645   9.4793   63.124   9.7171 3.521034 13.57492     ? 
1 1 1   19    9   31 o   83.836   8.3286   54.557   8.0381  ?    40.281   13.948   61.656   9.8358   73.039   14.745   94.634   7.7488 -21.59594 16.65728     ? 
1 1 1   19    9   32 o   26.546   8.1120  -1.2620   5.0013  ?    3.9890   8.8795  -3.7018   6.0527   32.192   13.099   20.901   9.5730 11.29147 16.22391     ? 
1 1 1   19    9   33 o   81.765   6.2114   46.748   6.7978  ?    51.064   9.8032   42.751   9.4345   85.485   8.5497   78.044   9.0127 7.441582 12.42286     ? 
1 1 1   19    9   34 o   45.465   8.8359   15.570   5.7392  ?    10.588   8.0770   20.651   8.1565   38.502   13.088   52.428   11.874 -13.92607 17.67179     ? 
1 1 1   19    9   35 o   49.035   9.2834   18.298   6.1020  ?    18.411   9.9863   18.231   7.7085   48.810   14.320   49.261   11.818 -0.4514236 18.56687     ? 
1 1 1   19    9   36 o   52.302   8.9580   20.895   6.3649  ?    28.437   9.3336   14.339   8.7023   61.424   11.757   43.180   13.519 18.24308 17.91603     ? 
1 1 1   19    9   37 o   29.979   6.7984   0.8096   4.6350  ?  -14.9834   6.8349   14.256   6.3067   16.521   8.1878   43.438   10.855 -26.91662 13.59680     ? 
1 1 1   19    9   38 o   40.249   5.9823   3.4393   5.6454  ?  -26.5214   8.2477   29.850   7.7437   15.769   7.9750   64.729   8.9192 -48.95970 11.96463     ? 
1 1 1   19    9   39 o   18.250   6.2250  -8.4993   4.4209  ?   -6.4102   6.9156  -9.9430   5.7489   20.305   9.6033   16.195   7.9233 4.109621 12.45002     ? 
1 1 1   19    9   40 o   37.497   9.0821   10.607   5.6263  ?    14.763   8.2922   7.0609   7.6589   42.429   13.182   32.564   12.497 9.864487 18.16411     ? 
1 1 1   19    9   41 o   50.275   9.4625   21.128   6.4620  ?    17.698   8.4721   25.900   9.9922   45.581   13.138   54.968   13.622 -9.387180 18.92493     ? 
1 1 1   19    9   42 o   21.518   7.1707  -5.6609   5.3549  ?   -4.7197   7.2179  -6.8132   7.9863   21.473   10.047   21.564   10.234 -0.9116745E-01 14.34147     ? 
1 1 1   19    9   43 o   51.695   9.2325   22.966   6.9135  ?    11.920   9.0492   38.451   10.715   36.514   13.681   66.877   12.401 -30.36393 18.46499     ? 
1 1 1   19   10    0 o  159.846   8.1727  174.400   16.352  ?   177.249   28.194  172.956   20.073  160.274   13.327  159.417   9.4637 -0.000000 0.000000     ? 
1 1 1   19   10    1 o  276.872   5.5269  517.130   20.523  ?   526.212   29.090  508.130   28.959  279.303   7.7650  274.441   7.8670 4.861938 11.05372     ? 
1 1 1   19   10    2 o  114.575   6.0441   89.897   8.6823  ?    85.096   15.060   92.287   10.626  112.102   10.016  117.048   6.7683 -4.946350 12.08810     ? 
1 1 1   19   10    3 o  138.763   5.3180  133.548   9.5836  ?   111.278   14.753  149.807   12.606  128.355   8.5691  149.170   6.3003 -20.81532 10.63592     ? 
1 1 1   19   10    4 o  135.154   5.1435  122.770   9.2015  ?   125.398   14.281  120.905   12.032  136.333   7.8095  133.974   6.6957 2.359161 10.28693     ? 
1 1 1   19   10    5 o   72.580   6.0343   35.402   5.7808  ?    36.602   9.0836   34.585   7.4943   73.566   9.2058   71.594   7.8042 1.971291 12.06863     ? 
1 1 1   19   10    6 o  150.754   4.7918  153.164   9.6756  ?   152.404   14.043  153.852   13.350  150.378   6.9625  151.130   6.5856 -0.7517853 9.583661     ? 
1 1 1   19   10    7 o   64.470   6.3341   27.739   5.3705  ?    29.937   8.6094   26.339   6.8712   66.490   9.6537   62.450   8.2031 4.040237 12.66822     ? 
1 1 1   19   10    8 o  147.652   4.7850  146.718   9.4687  ?   152.394   13.735  141.576   13.071  150.365   6.8101  144.939   6.7237 5.425995 9.570023     ? 
1 1 1   19   10    9 o  180.348   5.1711  218.445   12.281  ?   224.725   19.421  214.260   15.854  182.400   7.9382  178.295   6.6293 4.105194 10.34225     ? 
1 1 1   19   10   10 o  170.402   5.5453  196.911   12.617  ?   185.993   18.410  206.581   17.326  165.861   8.2754  174.943   7.3836 -9.082520 11.09052     ? 
1 1 1   19   10   11 o  143.749   4.8221  139.378   9.2867  ?   139.165   13.456  139.572   12.833  143.624   6.9850  143.874   6.6500 -0.2499237 9.644285     ? 
1 1 1   19   10   12 o  134.526   5.8782  121.382   10.182  ?   118.803   12.669  126.088   17.114  132.677   7.1190  136.374   9.3559 -3.696426 11.75639     ? 
1 1 1   19   10   13 o  141.481   5.5765  135.214   10.575  ?   142.380   15.173  128.444   14.748  145.136   7.7940  137.825   7.9776 7.311295 11.15293     ? 
1 1 1   19   10   14 o  169.566   5.6970  192.058   12.252  ?   202.192   21.338  187.074   14.964  172.629   9.2155  166.503   6.7005 6.125641 11.39391     ? 
1 1 1   19   10   15 o   25.741   7.3655   1.9843   3.9525  ?   -2.3920   7.1047   3.9459   4.7565   24.457   10.855   27.025   9.9587 -2.567301 14.73101     ? 
1 1 1   19   10   16 o  164.365   5.6919  186.255   11.299  ?   175.422   20.893  190.733   13.433  160.554   9.7019  168.176   5.9550 -7.622177 11.38374     ? 
1 1 1   19   10   17 o   91.152   5.4129   56.241   6.6165  ?    57.856   9.4416   54.683   9.2749   92.442   7.6147   89.862   7.6950 2.579865 10.82573     ? 
1 1 1   19   10   18 o  121.762   5.0236  100.360   8.2009  ?    97.931   11.665  102.734   11.532  120.285   7.2300  123.238   6.9765 -2.952873 10.04714     ? 
1 1 1   19   10   19 o  125.349   6.0121  106.726   9.7116  ?   106.384   12.151  107.330   16.159  125.313   7.2291  125.386   9.6083 -0.7318878E-01 12.02412     ? 
1 1 1   19   10   20 o   21.419   6.7041  -3.7986   3.9399  ?    1.7717   6.1295  -7.7204   5.1432   26.425   10.832   16.412   7.9022 10.01228 13.40822     ? 
1 1 1   19   10   21 f   37.874   8.6718   9.6354   4.9886  ?    10.290   7.6451   9.1499   6.5832   39.022   12.720   36.725   11.790 2.296272 17.34361     ? 
1 1 1   19   10   22 o  128.333   5.0957  112.030   8.7439  ?   101.678   12.340  122.470   12.392  122.296   7.5225  134.369   6.8758 -12.07240 10.19140     ? 
1 1 1   19   10   23 o   39.151   8.7803   10.651   5.2591  ?    12.772   6.9819   7.8700   7.9957   42.259   11.843   36.042   12.966 6.216503 17.56060     ? 
1 1 1   19   10   24 o   72.744   6.9893   36.376   6.8108  ?    36.977   9.9175   35.841   9.3697   73.273   10.091   72.215   9.6733 1.057518 13.97859     ? 
1 1 1   19   10   25 o   83.983   5.8006   48.320   6.4976  ?    54.811   9.2822   42.083   9.0984   89.616   7.7222   78.350   8.6577 11.26571 11.60123     ? 
1 1 1   19   10   26 o   64.139   7.8641   29.954   6.3772  ?    25.000   9.9056   33.461   8.3342   58.500   12.965   69.778   8.9047 -11.27785 15.72828     ? 
1 1 1   19   10   27 o   27.002   7.7023   1.3737   4.5249  ?   -2.5667   6.2770   5.6365   6.5287   22.452   10.067   31.552   11.660 -9.099497 15.40465     ? 
1 1 1   19   10   28 o   32.143   9.3314   3.9511   5.6497  ?    5.2385   6.2989  -1.3463   12.777   30.662   11.429   33.624   14.754 -2.962732 18.66289     ? 
1 1 1   19   10   29 o   76.069   6.4866   40.555   6.5302  ?    43.718   8.7954   36.670   9.7481   79.653   8.2325   72.484   10.027 7.168449 12.97323     ? 
1 1 1   19   10   30 o   65.301   8.3399   30.418   7.0009  ?    32.669   11.181   28.966   8.9786   66.408   13.019   64.195   10.427 2.212196 16.67985     ? 
1 1 1   19   10   31 o   31.378   8.0209   4.1730   5.1200  ?   -4.9649   7.7467   11.260   6.8225   23.374   10.752   39.381   11.906 -16.00674 16.04187     ? 
1 1 1   19   10   32 o   66.057   7.4252   31.585   6.3582  ?    29.735   9.4959   33.089   8.5605   63.489   11.578   68.625   9.3002 -5.135826 14.85038     ? 
1 1 1   19   10   33 o  170.622   5.4309  202.072   12.308  ?   202.522   18.747  201.730   16.316  170.380   8.2034  170.865   7.1193 -0.4845276 10.86182     ? 
1 1 1   19   10   34 o   28.907   8.4110   2.8110   5.2317  ?    2.6532   7.8186   2.9389   7.0400   29.313   12.147   28.502   11.638 0.8116932 16.82203     ? 
1 1 1   19   10   35 o   37.228   7.9701   8.8473   5.3219  ?   -1.9645   7.8207   18.172   7.2629   25.268   11.290   49.188   11.252 -23.91985 15.94013     ? 
1 1 1   19   10   36 f   98.804   6.2268   68.400   8.1908  ?    75.927   12.552   62.818   10.809  103.328   9.0569   94.279   8.5478 9.048134 12.45357     ? 
1 1 1   19   10   37 o   60.212   8.3820   30.157   8.1626  ?    56.839   11.073  -1.5928   12.079   89.225   9.2528   31.199   13.979 58.02609 16.76398     ? 
1 1 1   19   10   38 o   34.767   9.2006   8.1639   5.8557  ?    10.254   8.1390   5.9210   8.4312   37.112   13.110   32.421   12.912 4.691029 18.40126     ? 
1 1 1   19   10   39 o   34.807   8.7624   6.5198   6.2935  ?   -5.6301   9.3164   16.718   8.5356   24.583   11.473   45.031   13.247 -20.44724 17.52486     ? 
1 1 1   19   10   40 o   21.593   7.0919  -4.1679   4.9387  ?   -3.8720   7.0617  -4.4511   6.9095   21.908   10.144   21.278   9.9138 0.6306744 14.18386     ? 
1 1 1   19   10   41 o   31.816   9.0410   6.3252   5.8607  ?    5.3736   7.8084   7.5528   8.8691   30.338   12.306   33.294   13.248 -2.956068 18.08195     ? 
1 1 1   19   10   42 o   18.061   6.1815  -8.7029   4.6255  ?   -6.0395   6.4817 -11.4669   6.6030   19.227   9.1524   16.894   8.3113 2.332376 12.36300     ? 
1 1 1   19   11    0 o   27.376   10.471   7.0728   5.7126  ?    9.6106   6.8096   1.0438   10.496   31.154   14.579   23.598   15.034 0.000000 0.000000     ? 
1 1 1   19   11    1 o  119.441   5.2477   96.472   8.3631  ?    98.872   11.347   93.617   12.374  121.111   6.9849  117.771   7.8336 3.339470 10.49545     ? 
1 1 1   19   11    2 o  253.005   4.7745  431.361   16.200  ?   431.084   23.120  431.629   22.705  252.913   6.8155  253.096   6.6881 -0.1826782 9.548965     ? 
1 1 1   19   11    3 o  115.468   4.9763   90.588   7.6464  ?    80.430   11.066   99.871   10.578  109.178   7.5564  121.758   6.4771 -12.58031 9.952515     ? 
1 1 1   19   11    4 o  172.408   4.7165  200.184   10.902  ?   204.691   15.700  195.987   15.151  174.274   6.7165  170.541   6.6235 3.733780 9.433050     ? 
1 1 1   19   11    5 o  196.298   4.7100  259.771   12.394  ?   257.602   17.789  261.817   17.278  195.483   6.7846  197.112   6.5350 -1.629318 9.420033     ? 
1 1 1   19   11    6 o  170.286   5.0373  194.804   11.462  ?   186.944   15.431  204.478   17.119  166.500   6.9096  174.073   7.3318 -7.572800 10.07465     ? 
1 1 1   19   11    7 o  105.212   5.3166   73.750   7.4012  ?    80.557   11.645   69.137   9.5864  109.190   7.9513  101.235   7.0599 7.955246 10.63322     ? 
1 1 1   19   11    8 o  279.911   4.8573  528.719   18.227  ?   516.538   25.984  540.520   25.575  276.704   7.0012  283.117   6.7348 -6.413055 9.714673     ? 
1 1 1   19   11    9 o   65.047   6.4230   29.048   5.4384  ?    26.956   8.6391   30.421   6.9993   62.994   10.225   67.100   7.7769 -4.106079 12.84609     ? 
1 1 1   19   11   10 o  249.925   5.2148  420.179   17.212  ?   430.734   26.945  412.904   22.371  252.426   7.9583  247.423   6.7409 5.003662 10.42952     ? 
1 1 1   19   11   11 o  228.720   5.2034  353.587   15.685  ?   351.758   24.540  354.850   20.396  228.069   8.0220  229.371   6.6294 -1.302063 10.40678     ? 
1 1 1   19   11   12 o   63.187   6.1991   26.684   5.2148  ?    31.518   7.8918   22.937   6.9477   68.207   8.6262   58.167   8.9052 10.04087 12.39815     ? 
1 1 1   19   11   13 o   71.613   6.5831   34.811   6.3218  ?    35.681   9.0603   33.986   8.8251   72.484   9.3192   70.743   9.3007 1.740707 13.16627     ? 
1 1 1   19   11   14 o   95.484   5.9884   62.073   7.6329  ?    55.859   10.890   68.073   10.701   90.707   8.9511  100.262   7.9573 -9.554840 11.97671     ? 
1 1 1   19   11   15 o  128.174   4.8979  110.759   8.4099  ?   118.069   12.229  104.200   11.584  132.180   6.8978  124.167   6.9553 8.013321 9.795748     ? 
1 1 1   19   11   16 o   32.588   7.7550   6.8715   3.9054  ?    5.8071   6.7491   7.4074   4.7885   32.317   11.870   32.858   9.9834 -0.5407677 15.50990     ? 
1 1 1   19   11   17 o   37.954   7.9862   9.9774   4.3996  ?    8.3008   6.1802   11.700   6.2648   35.250   11.434   40.658   11.152 -5.408142 15.97233     ? 
1 1 1   19   11   18 o   19.276   6.3633  -5.6440   4.0626  ?   -7.2637   5.5774  -3.8134   5.9294   17.714   8.4483   20.838   9.5181 -3.123156 12.72666     ? 
1 1 1   19   11   19 o  136.291   4.9899  126.114   9.1021  ?   117.421   12.934  134.644   12.812  131.574   7.3287  141.009   6.7740 -9.434921 9.979818     ? 
1 1 1   19   11   20 o  103.873   5.3222   73.391   7.4035  ?    69.938   10.584   76.699   10.360  101.433   7.7796  106.313   7.2650 -4.881035 10.64433     ? 
1 1 1   19   11   21 o  196.135   5.8955  262.996   14.649  ?   260.494   25.172  264.278   18.013  194.878   9.6301  197.392   6.8036 -2.513809 11.79099     ? 
1 1 1   19   11   22 o  116.540   6.4070   95.061   9.3845  ?    86.803   16.002   99.390   11.586  112.138   10.639  120.942   7.1422 -8.804031 12.81405     ? 
1 1 1   19   11   23 o  288.630   5.4134  570.049   20.710  ?   548.657   31.462  586.407   27.512  283.457   8.2752  293.804   6.9813 -10.34732 10.82670     ? 
1 1 1   19   11   24 o   94.153   7.0596   61.248   8.8390  ?    60.940   13.374   61.486   11.778   93.760   10.635   94.545   9.2876 -0.7851257 14.11923     ? 
1 1 1   19   11   25 o   74.276   6.7059   37.820   6.6496  ?    35.917   8.9032   40.222   10.000   72.236   9.1889   76.316   9.7693 -4.079346 13.41174     ? 
1 1 1   19   11   26 o  122.431   6.2205  102.971   10.198  ?   100.088   14.714  105.636   14.149  120.686   9.0894  124.175   8.4948 -3.488945 12.44101     ? 
1 1 1   19   11   27 o  147.278   5.9283  149.230   11.685  ?   140.172   16.693  157.933   16.362  142.748   8.7185  151.809   8.0354 -9.060440 11.85669     ? 
1 1 1   19   11   28 o   27.271   7.7701   2.2811   4.4993  ?    4.9755   6.2440  -0.6288   6.4889   30.143   11.350   24.398   10.614 5.744860 15.54015     ? 
1 1 1   19   11   29 o   44.259   8.2190   13.033   6.4335  ?    27.383   8.7256  -4.0608   9.5232   61.498   10.981   27.019   12.232 34.47876 16.43790     ? 
1 1 1   19   11   30 o  112.882   6.1654   88.564   9.2898  ?    86.747   13.740   90.094   12.608  111.610   9.1785  114.155   8.2344 -2.544983 12.33086     ? 
1 1 1   19   11   31 o  141.561   5.2506  138.796   9.9306  ?   126.561   14.161  150.637   13.930  135.187   7.8095  147.935   7.0204 -12.74782 10.50117     ? 
1 1 1   19   11   32 o   67.933   7.9215   33.755   6.9441  ?    26.877   9.6608   41.107   9.9883   59.709   12.465   76.158   9.7781 -16.44893 15.84297     ? 
1 1 1   19   11   33 o   40.557   9.1654   12.123   5.5949  ?    12.309   7.3464   11.866   8.6332   40.699   12.366   40.416   13.532 0.2831573 18.33081     ? 
1 1 1   19   11   34 o   46.105   8.5015   16.124   5.6645  ?    23.396   7.9555   8.6467   8.0673   56.223   10.943   35.988   13.014 20.23563 17.00307     ? 
1 1 1   19   11   35 o   20.726   6.7469  -4.6804   4.4651  ?   -8.8555   6.5288  -1.0116   6.1202   18.516   8.9122   22.935   10.132 -4.418674 13.49377     ? 
1 1 1   19   11   36 o   17.003   5.8039  -9.2442   4.1045  ?  -14.5868   6.0966  -4.8152   5.5509   15.203   7.5678   18.803   8.8017 -3.599506 11.60787     ? 
1 1 1   19   11   37 o   32.133   8.8728   5.7717   5.6875  ?    1.9790   8.7823   8.5115   7.4642   29.420   12.567   34.846   12.529 -5.425898 17.74562     ? 
1 1 1   19   11   38 o   31.186   8.8222   5.5472   5.5976  ?    6.1521   7.8328   4.9159   8.0022   31.748   12.508   30.624   12.445 1.124304 17.64432     ? 
1 1 1   19   11   39 o   47.241   9.2497   18.385   6.7623  ?    28.481   9.5101   8.0598   9.6174   59.629   12.299   34.854   13.819 24.77543 18.49947     ? 
1 1 1   19   11   40 o   23.934   7.5474  -1.9575   5.2732  ?   -9.7440   8.3727   3.1617   6.7889   20.819   10.039   27.050   11.273 -6.231266 15.09478     ? 
1 1 1   19   11   41 o   19.282   6.6387 -13.1761   5.5415  ?  -20.9674   7.6613  -4.6272   8.0251   15.807   7.9557   22.757   10.630 -6.949626 13.27742     ? 
1 1 1   19   11   42 o   36.240   8.6884   9.5314   5.9984  ?    20.538   8.6575  -0.6314   8.3188   47.477   13.146   25.003   11.364 22.47390 17.37670     ? 
1 1 1   19   12    0 o  180.326   7.5389  218.290   15.997  ?   229.414   31.202  214.323   18.633  182.725   12.878  177.926   7.8422 -0.000000 0.000000     ? 
1 1 1   19   12    1 o  197.569   4.6976  263.458   12.435  ?   253.315   17.765  273.200   17.411  193.807   6.8339  201.331   6.4474 -7.524857 9.395285     ? 
1 1 1   19   12    2 o   81.751   5.3882   44.867   5.8789  ?    51.699   8.6547   39.015   8.0106   87.513   7.3731   75.990   7.8593 11.52335 10.77649     ? 
1 1 1   19   12    3 o   60.463   6.5567   25.317   5.0489  ?    24.219   8.0082   26.041   6.5046   58.843   10.533   62.084   7.8112 -3.240734 13.11349     ? 
1 1 1   19   12    4 o   36.742   7.8359   8.8674   4.3855  ?    13.158   6.3161   4.8731   6.0940   43.155   10.907   30.330   11.254 12.82426 15.67178     ? 
1 1 1   19   12    5 o  121.317   4.8842   99.981   7.8913  ?    90.075   11.452  108.937   10.889  115.504   7.3922  127.131   6.3857 -11.62690 9.768389     ? 
1 1 1   19   12    6 o  195.563   4.7019  258.071   12.321  ?   253.413   17.728  262.423   17.137  193.827   6.8189  197.299   6.4758 -3.471588 9.403866     ? 
1 1 1   19   12    7 o  132.475   5.1668  118.700   9.1446  ?   121.064   12.465  115.945   13.456  133.950   6.9381  131.001   7.6581 2.948883 10.33365     ? 
1 1 1   19   12    8 o  227.924   4.7410  350.455   14.487  ?   349.535   20.798  351.322   20.190  227.613   6.8124  228.236   6.5953 -0.6238251 9.481948     ? 
1 1 1   19   12    9 o  141.802   5.1490  136.350   9.6264  ?   132.768   14.957  138.884   12.578  140.108   7.9588  143.496   6.5349 -3.387634 10.29798     ? 
1 1 1   19   12   10 o   64.292   6.0340   28.085   5.1558  ?    27.378   7.7821   28.639   6.8832   63.520   9.1339   65.063   7.8873 -1.542641 12.06806     ? 
1 1 1   19   12   11 o  256.070   5.2463  444.774   17.705  ?   435.308   27.582  451.407   23.089  253.544   8.1105  258.596   6.6568 -5.051880 10.49254     ? 
1 1 1   19   12   12 o  162.818   5.1847  176.882   11.104  ?   191.142   17.793  167.785   14.211  168.014   7.8955  157.622   6.7218 10.39268 10.36933     ? 
1 1 1   19   12   13 o   86.609   6.0084   53.020   6.6457  ?    42.306   10.483   60.221   8.5933   78.805   9.9173   94.412   6.7859 -15.60677 12.01672     ? 
1 1 1   19   12   14 o  135.784   5.5758  125.196   10.133  ?   117.533   14.471  132.568   14.193  131.642   8.1955  139.925   7.5624 -8.282654 11.15155     ? 
1 1 1   19   12   15 o  178.022   5.2434  217.127   12.354  ?   235.193   16.649  194.990   18.429  186.528   6.6544  169.516   8.1051 17.01176 10.48683     ? 
1 1 1   19   12   16 o  211.835   4.9865  305.726   13.613  ?   296.938   22.453  310.835   17.118  209.120   8.0049  214.550   5.9483 -5.429840 9.973056     ? 
1 1 1   19   12   17 o   99.945   5.2427   67.761   7.0269  ?    67.257   10.007   68.250   9.8698   99.566   7.4930  100.323   7.3347 -0.7567520 10.48538     ? 
1 1 1   19   12   18 o   50.873   7.6786   18.198   5.0513  ?    20.725   7.6948   16.286   6.6961   53.963   11.004   47.783   10.712 6.180347 15.35720     ? 
1 1 1   19   12   19 o  143.255   6.5084  139.926   12.409  ?   143.567   18.849  137.140   16.486  144.740   9.7091  141.770   8.6699 2.969696 13.01670     ? 
1 1 1   19   12   20 o  106.329   5.5564   76.775   7.9013  ?    74.237   10.703   79.814   11.713  104.448   7.6401  108.210   8.0700 -3.761604 11.11286     ? 
1 1 1   19   12   21 o  146.322   4.9562  145.424   9.7256  ?   145.021   13.867  145.814   13.644  146.105   7.0762  146.539   6.9415 -0.4343109 9.912459     ? 
1 1 1   19   12   22 o   22.230   6.7413  -2.4268   4.0565  ?   -9.6232   6.1232   3.2020   5.4154   17.621   8.5181   26.840   10.451 -9.219053 13.48265     ? 
1 1 1   19   12   23 o  167.147   5.3784  190.571   11.907  ?   191.234   18.350  190.089   15.649  167.170   8.1837  167.123   6.9812 0.4696655E-01 10.75685     ? 
1 1 1   19   12   24 o  110.281   5.8747   84.262   8.5262  ?    77.607   13.081   89.179   11.243  106.195   9.1835  114.367   7.3289 -8.172081 11.74942     ? 
1 1 1   19   12   25 f   69.785   9.2890   34.914   7.4245  ?    34.906   8.6087   34.937   14.669   71.285   9.0036   68.285   16.251 3.000397 18.57808     ? 
1 1 1   19   12   26 o   89.655   7.0210   56.340   7.9249  ?    57.642   9.7439   53.794   13.621   91.734   7.9191   87.576   11.596 4.157616 14.04204     ? 
1 1 1   19   12   27 o   22.352   7.2436  -4.5366   4.8235  ?   -2.5558   7.5335  -5.9128   6.2794   24.754   11.069   19.950   9.3461 4.804049 14.48726     ? 
1 1 1   19   12   28 o   36.422   9.1893   7.1333   6.3480  ?   -1.3778   9.3324   14.462   8.6601   28.522   12.560   44.321   13.417 -15.79845 18.37853     ? 
1 1 1   19   12   29 o  112.950   7.4485   92.197   10.893  ?    78.139   16.906  102.177   14.244  104.555   12.055  121.346   8.7514 -16.79101 14.89701     ? 
1 1 1   19   12   30 o   32.124   8.3026   5.0412   4.9858  ?    10.901   7.3913   0.1485   6.7536   38.855   12.494   25.394   10.938 13.46143 16.60529     ? 
1 1 1   19   12   31 o   38.093   8.9569   10.375   5.4154  ?    8.2051   7.7551   12.440   7.5655   35.303   12.760   40.883   12.573 -5.579556 17.91382     ? 
1 1 1   19   12   32 o   34.953   7.9280   6.7317   4.9219  ?    15.661   7.2242  -1.0036   6.7240   45.670   11.731   24.236   10.667 21.43401 15.85604     ? 
1 1 1   19   12   33 o   81.225   6.4013   46.214   6.8916  ?    56.376   10.104   37.376   9.4236   89.809   8.3883   72.642   9.6718 17.16696 12.80260     ? 
1 1 1   19   12   34 o   78.747   6.4540   44.663   6.7067  ?    38.504   9.8857   49.914   9.1290   73.164   10.074   84.329   8.0708 -11.16523 12.90792     ? 
1 1 1   19   12   35 o   45.339   8.6619   16.105   5.3784  ?    13.972   8.5608   17.496   6.9131   42.536   13.422   48.141   10.953 -5.605179 17.32381     ? 
1 1 1   19   12   36 o   26.554   8.2510  -0.9492   5.0369  ?    3.6217   9.7570  -2.6099   5.8811   32.033   13.444   21.075   9.5694 10.95707 16.50201     ? 
1 1 1   19   12   37 o   32.662   8.6739   7.1097   5.3757  ?    2.2191   8.8103   10.010   6.7851   29.202   12.534   36.121   11.994 -6.919008 17.34781     ? 
1 1 1   19   12   38 o   41.681   9.4404   14.205   5.9459  ?    14.137   9.0306   14.258   7.8999   41.489   13.840   41.872   12.843 -0.3836327 18.88072     ? 
1 1 1   19   12   39 f   35.507   9.1329   9.6827   5.7006  ?    12.320   8.1921   7.2062   7.9376   38.584   13.180   32.430   12.646 6.153198 18.26585     ? 
1 1 1   19   12   40 o   29.071   8.8778   2.7121   6.3391  ?    1.6244   9.1440   3.7186   8.7959   28.431   12.478   29.710   12.631 -1.278509 17.75562     ? 
1 1 1   19   12   41 o   66.380   9.4309   38.758   7.9425  ?    39.194   10.023   38.021   13.021   70.052   10.668   62.708   15.556 7.344788 18.86189     ? 
1 1 1   19   13    0 o   88.623   11.242   65.077   9.6317  ?    73.046   11.412   45.348   17.957  103.132   8.3771   74.113   20.866 0.000000 0.000000     ? 
1 1 1   19   13    1 o  179.247   4.6935  217.007   11.268  ?   207.916   16.137  225.657   15.741  175.544   6.8534  182.949   6.4147 -7.404099 9.387042     ? 
1 1 1   19   13    2 o   89.995   5.2036   54.463   6.2677  ?    58.776   9.2263   50.766   8.5411   93.289   7.3735   86.702   7.3445 6.586708 10.40723     ? 
1 1 1   19   13    3 o  170.266   5.0577  197.137   11.360  ?   187.351   17.494  204.271   14.938  166.474   7.8349  174.059   6.3983 -7.585739 10.11547     ? 
1 1 1   19   13    4 o  131.778   4.7709  117.038   8.4205  ?   119.365   12.292  114.981   11.559  132.993   6.8907  130.562   6.6004 2.431412 9.541871     ? 
1 1 1   19   13    5 o   72.316   5.9199   35.405   5.7407  ?    34.360   8.0900   36.465   8.1473   71.234   8.4672   73.399   8.2756 -2.165474 11.83971     ? 
1 1 1   19   13    6 o  174.021   4.7502  205.355   11.033  ?   187.617   15.901  221.825   15.322  166.673   7.1126  181.368   6.2983 -14.69565 9.500450     ? 
1 1 1   19   13    7 f  132.752   4.8151  118.459   8.5549  ?   128.672   12.578  109.668   11.670  138.056   6.7924  127.449   6.8267 10.60633 9.630207     ? 
1 1 1   19   13    8 o  333.358   5.0307  751.230   22.483  ?   731.526   31.982  770.481   31.613  328.988   7.2477  337.729   6.9786 -8.741333 10.06132     ? 
1 1 1   19   13    9 o  113.264   5.2342   85.536   7.8340  ?    93.690   12.389   80.104   10.112  117.639   7.8517  108.889   6.9238 8.750084 10.46842     ? 
1 1 1   19   13   10 o  111.618   4.9921   84.641   7.4207  ?    79.987   10.987   88.545   10.062  108.722   7.5345  114.515   6.5511 -5.793022 9.984300     ? 
1 1 1   19   13   11 o  153.176   4.7554  158.539   9.7519  ?   158.146   14.224  158.888   13.396  152.962   6.9329  153.391   6.5109 -0.4287262 9.510873     ? 
1 1 1   19   13   12 f  286.188   5.3064  552.455   20.059  ?   566.580   31.385  542.701   26.080  289.046   8.0954  283.331   6.8627 5.715118 10.61281     ? 
1 1 1   19   13   13 o  185.750   5.1895  232.780   12.674  ?   238.051   20.111  229.308   16.323  187.318   8.0042  184.183   6.6074 3.134933 10.37909     ? 
1 1 1   19   13   14 o  142.371   5.5113  137.498   10.516  ?   138.671   15.199  136.420   14.566  142.925   7.9285  141.817   7.6574 1.107681 11.02259     ? 
1 1 1   19   13   15 o  100.778   5.5582   68.863   7.5017  ?    67.021   10.278   70.963   10.974   99.361   7.7122  102.194   8.0058 -2.832504 11.11631     ? 
1 1 1   19   13   16 o  163.919   4.9900  182.291   10.530  ?   181.504   17.524  182.735   13.173  163.397   7.9956  164.442   5.9724 -1.044647 9.979953     ? 
1 1 1   19   13   17 o   31.753   8.4551   5.3004   4.8486  ?    4.7904   7.6378   5.6447   6.2752   32.097   12.436   31.409   11.459 0.6882572 16.91018     ? 
1 1 1   19   13   18 o  214.910   5.1704  313.931   14.788  ?   312.655   22.315  314.931   19.747  214.344   7.7618  215.475   6.8326 -1.130768 10.34073     ? 
1 1 1   19   13   19 o  123.901   5.1170  104.447   8.4799  ?   114.230   12.063   94.890   11.923  129.710   6.9337  118.092   7.5273 11.61800 10.23404     ? 
1 1 1   19   13   20 o   50.314   8.4539   16.714   5.5665  ?    11.509   6.9408   26.097   9.3190   40.326   11.967   60.302   11.944 -19.97565 16.90789     ? 
1 1 1   19   13   21 o   38.420   8.2656   10.346   4.8978  ?    14.225   6.5617   5.4657   7.3598   44.450   11.053   32.391   12.293 12.05890 16.53115     ? 
1 1 1   19   13   22 o  193.980   5.6217  257.169   14.620  ?   246.746   20.429  268.112   20.933  189.921   8.0194  198.040   7.8805 -8.118866 11.24337     ? 
1 1 1   19   13   23 o  197.419   5.3115  265.616   13.910  ?   267.480   21.331  264.237   18.348  197.779   8.0410  197.059   6.9418 0.7191620 10.62292     ? 
1 1 1   19   13   24 o   87.325   6.6784   52.659   7.7169  ?    42.206   10.716   63.917   11.121   78.100   10.230   96.551   8.5878 -18.45094 13.35671     ? 
1 1 1   19   13   25 o  112.078   6.4923   86.429   9.6943  ?    84.191   12.913   89.319   14.675  110.584   8.7058  113.572   9.6336 -2.988503 12.98451     ? 
1 1 1   19   13   26 o   30.986   8.1486   4.8949   4.7277  ?    8.5376   6.6774   1.2331   6.6948   35.448   11.901   26.524   11.134 8.924450 16.29720     ? 
1 1 1   19   13   27 o   79.796   9.1434   48.448   8.8874  ?    39.480   14.622   53.702   11.192   71.840   15.620   87.752   9.5088 -15.91238 18.28682     ? 
1 1 1   19   13   28 o   49.602   9.3076   16.941   6.1468  ?    24.914   10.455   12.728   7.5989   57.490   13.745   41.714   12.554 15.77552 18.61528     ? 
1 1 1   19   13   29 f   25.863   7.8638   0.1951   4.9508  ?    1.7184   6.6390  -1.7132   7.4307   26.718   11.142   25.007   11.100 1.710793 15.72760     ? 
1 1 1   19   13   30 o   30.128   7.6613   4.5831   4.5167  ?   -2.4030   6.8372   9.9923   6.0163   23.310   10.476   36.947   11.182 -13.63674 15.32267     ? 
1 1 1   19   13   31 o   90.347   6.5338   57.590   7.8018  ?    56.855   12.042   58.122   10.242   89.461   10.036   91.233   8.3696 -1.771767 13.06769     ? 
1 1 1   19   13   32 o   37.670   8.5502   10.058   5.5222  ?    1.5316   8.7269   15.751   7.1316   29.528   12.568   45.813   11.595 -16.28488 17.10032     ? 
1 1 1   19   13   33 o   26.845   7.8483   0.3661   4.7910  ?    6.6067   7.4770  -3.9810   6.2404   32.831   12.407   20.858   9.6148 11.97261 15.69659     ? 
1 1 1   19   13   34 o   40.842   6.8969   12.644   5.1848  ?   -6.2929   8.4871   23.919   6.5490   23.466   10.951   58.218   8.3867 -34.75235 13.79379     ? 
1 1 1   19   13   35 o   72.094   7.8887   40.069   6.9903  ?    32.517   11.185   44.910   8.9548   64.481   13.371   79.707   8.3759 -15.22605 15.77747     ? 
1 1 1   19   13   36 o   37.105   9.4162   10.423   5.8524  ?    7.5949   10.671   11.640   6.9989   35.608   14.406   38.603   12.130 -2.995022 18.83247     ? 
1 1 1   19   13   37 o   39.552   9.2627   12.076   5.8202  ?    16.589   8.7261   8.4604   7.8117   44.773   13.449   34.331   12.741 10.44201 18.52547     ? 
1 1 1   19   13   38 o   39.931   9.2828   12.560   5.8304  ?    17.922   8.9716   8.6392   7.6712   45.805   13.609   34.057   12.628 11.74774 18.56553     ? 
1 1 1   19   13   39 o   41.161   9.3689   14.467   5.8936  ?    13.102   9.0544   15.471   7.7633   39.401   13.836   42.922   12.636 -3.520760 18.73779     ? 
1 1 1   19   13   40 o   40.822   9.2240   13.421   6.0900  ?    22.836   9.3784   6.5569   8.0081   50.549   13.554   31.094   12.515 19.45542 18.44806     ? 
1 1 1   19   14    0 o   30.053   10.606   9.1405   5.3492  ?    10.646   6.4570   5.8475   9.5510   33.234   14.200   26.873   15.757 0.000000 0.000000     ? 
1 1 1   19   14    1 o   76.781   5.9685   40.457   5.9616  ?    37.760   9.5014   42.208   7.6561   74.536   9.5038   79.026   7.2230 -4.489723 11.93708     ? 
1 1 1   19   14    2 o   84.979   5.2787   48.982   5.9794  ?    47.376   8.8819   50.314   8.0864   83.657   7.9155   86.300   6.9858 -2.643120 10.55733     ? 
1 1 1   19   14    3 o   81.759   5.3801   45.126   5.8741  ?    46.220   8.7704   44.236   7.9103   82.627   7.9136   80.891   7.2907 1.735580 10.76013     ? 
1 1 1   19   14    4 o  312.526   5.3452  662.791   22.225  ?   677.812   29.798  643.958   33.365  316.718   7.0143  308.334   8.0675 8.383789 10.69045     ? 
1 1 1   19   14    5 o  173.467   4.7292  203.637   10.976  ?   195.688   15.900  210.874   15.170  170.175   6.9658  176.759   6.3985 -6.583420 9.458484     ? 
1 1 1   19   14    6 o   42.141   7.8268   12.517   4.4844  ?    13.962   6.5328   11.230   6.1669   44.343   11.029   39.938   11.108 4.405174 15.65366     ? 
1 1 1   19   14    7 o   57.393   6.2927   21.913   4.7932  ?    25.948   7.4513   19.065   6.2603   61.800   8.9892   52.987   8.8085 8.813248 12.58550     ? 
1 1 1   19   14    8 o  145.503   4.7601  143.394   9.2572  ?   138.248   13.525  147.930   12.698  142.988   7.0518  148.018   6.3957 -5.029663 9.520110     ? 
1 1 1   19   14    9 o   41.774   7.3509   12.586   4.0639  ?    10.929   6.4824   13.659   5.2162   39.521   11.521   44.027   9.1326 -4.505032 14.70173     ? 
1 1 1   19   14   10 o  162.714   4.7288  179.016   10.301  ?   178.453   15.028  179.514   14.146  162.431   6.8979  162.996   6.4704 -0.5649872 9.457654     ? 
1 1 1   19   14   11 o  140.070   4.8116  132.228   9.0197  ?   140.394   13.310  125.293   12.266  144.039   6.8892  136.101   6.7190 7.937515 9.623216     ? 
1 1 1   19   14   12 o   99.818   5.1833   66.819   6.8995  ?    77.379   10.347   58.365   9.2580  106.860   7.2191   92.777   7.4397 14.08324 10.36652     ? 
1 1 1   19   14   13 o  190.856   5.5855  248.277   14.248  ?   233.848   20.624  261.450   19.707  185.409   8.2930  196.303   7.4845 -10.89435 11.17105     ? 
1 1 1   19   14   14 o   57.455   8.3539   22.694   6.3533  ?    14.573   8.4457   33.279   9.6427   45.262   13.138   69.649   10.322 -24.38659 16.70773     ? 
1 1 1   19   14   15 o  254.246   8.2263  471.986   22.051  ?   489.987   24.821  404.582   48.031  268.861   6.8829  239.631   14.944 29.22951 16.45255     ? 
1 1 1   19   14   16 o  112.253   5.5822   85.485   8.2949  ?    87.626   12.875   83.966   10.846  113.324   8.4706  111.182   7.2726 2.141464 11.16435     ? 
1 1 1   19   14   17 o   35.446   8.0440   8.6281   4.2206  ?    7.1629   7.4187   9.3292   5.1321   34.599   12.484   36.292   10.147 -1.693138 16.08806     ? 
1 1 1   19   14   18 o  121.667   5.3851  101.203   8.7105  ?    97.169   13.065  104.432   11.687  119.340   8.1620  123.994   7.0270 -4.653305 10.77023     ? 
1 1 1   19   14   19 o   98.000   5.3734   65.584   7.0386  ?    59.625   9.9859   71.467   9.9226   93.491   7.9633  102.510   7.2167 -9.018929 10.74686     ? 
1 1 1   19   14   20 o  100.844   5.3744   69.380   7.2685  ?    69.714   10.378   69.058   10.183  101.071   7.6551  100.618   7.5456 0.4519958 10.74876     ? 
1 1 1   19   14   21 o   34.761   6.9883   7.2048   4.2977  ?   -2.4600   6.2676   15.782   5.9045   22.504   10.077   47.018   9.6849 -24.51480 13.97669     ? 
1 1 1   19   14   22 o   32.302   8.1033   6.3320   4.4862  ?    8.2840   6.1143   4.0557   6.6027   34.934   11.375   29.670   11.544 5.263920 16.20653     ? 
1 1 1   19   14   23 o   38.779   8.5214   10.067   4.9583  ?    7.0446   6.5639   14.083   7.5668   33.454   11.778   44.104   12.318 -10.65078 17.04285     ? 
1 1 1   19   14   24 o   37.707   8.3606   10.002   4.7086  ?    10.703   6.7351   9.3323   6.5853   38.768   11.853   36.647   11.794 2.121517 16.72119     ? 
1 1 1   19   14   25 o   45.177   9.2826   14.162   5.7676  ?    18.844   9.7845   11.670   7.1400   50.164   14.006   40.190   12.186 9.974037 18.56522     ? 
1 1 1   19   14   26 f   45.621   9.2118   13.762   5.9295  ?    22.819   9.9210   8.7277   7.3959   55.126   13.520   36.116   12.515 19.00962 18.42363     ? 
1 1 1   19   14   27 o   31.439   8.8821   3.5255   5.0981  ?    7.4923   9.9262   2.1042   5.9416   36.793   14.198   26.085   10.676 10.70708 17.76418     ? 
1 1 1   19   14   28 o   61.292   9.1833   30.749   7.4172  ?    16.422   11.712   40.343   9.5842   46.815   15.761   75.768   9.4307 -28.95357 18.36660     ? 
1 1 1   19   14   29 o   27.888   8.1218   1.9790   4.8914  ?   -0.1685   6.3935   5.0099   7.5956   24.369   10.569   31.407   12.335 -7.037111 16.24359     ? 
1 1 1   19   14   30 o   71.602   7.7343   35.083   7.2238  ?    29.727   9.0200   44.663   12.063   64.556   10.417   78.649   11.435 -14.09335 15.46858     ? 
1 1 1   19   14   31 o   33.123   8.8554   5.5209   5.2692  ?    10.276   8.8508   2.9102   6.5580   38.514   13.664   27.732   11.267 10.78120 17.71074     ? 
1 1 1   19   14   32 o   64.954   7.9317   31.838   6.5266  ?    27.865   10.176   34.615   8.5068   60.068   13.007   69.840   9.0811 -9.771152 15.86330     ? 
1 1 1   19   14   33 o   28.579   8.1723   3.5178   4.8856  ?    0.2533   8.1078   5.3789   6.1219   27.271   11.865   29.886   11.242 -2.614986 16.34451     ? 
1 1 1   19   14   34 o  113.678   12.775  109.991   18.374  ?   132.135   25.454   85.899   26.550  130.180   14.578   97.177   20.983 33.00333 25.55025     ? 
1 1 1   19   14   35 o   34.539   8.9869   8.4017   5.4461  ?    8.3311   8.2899   8.4554   7.2235   34.774   13.081   34.305   12.326 0.4694901 17.97374     ? 
1 1 1   19   14   36 o   34.080   8.7827   7.7883   5.3183  ?    12.180   8.0290   4.3551   7.0989   39.063   13.050   29.097   11.758 9.966360 17.56530     ? 
1 1 1   19   14   37 o   28.596   8.1193   3.5502   4.7603  ?    7.9798   7.5872   0.6745   6.1132   33.324   12.519   23.867   10.343 9.457464 16.23864     ? 
1 1 1   19   14   38 o   31.870   8.2627   5.3420   5.2770  ?   -2.2073   7.2666   13.766   7.6759   23.209   10.576   40.530   12.698 -17.32125 16.52537     ? 
1 1 1   19   14   39 o   33.269   9.0934   8.2744   5.8978  ?    4.9585   9.2518   10.545   7.6549   30.772   13.012   35.767   12.706 -4.995781 18.18677     ? 
1 1 1   19   14   40 o   50.168   11.194   24.633   8.0033  ?    31.771   14.186   21.300   9.6932   53.215   17.327   47.120   14.179 6.095226 22.38892     ? 
1 1 1   19   15    0 o   27.552   9.4723   7.4688   3.9912  ?    7.6746   6.8296   7.3621   4.9184   27.738   14.313   27.366   12.411 -0.000000 0.000000     ? 
1 1 1   19   15    1 o  139.487   4.9042  131.227   8.8531  ?   132.719   14.613  130.362   11.128  139.967   7.7836  139.007   5.9683 0.9604492 9.808410     ? 
1 1 1   19   15    2 o  173.535   4.6876  203.736   10.894  ?   196.823   15.673  210.198   15.153  170.640   6.8478  176.430   6.4032 -5.789520 9.375150     ? 
1 1 1   19   15    3 o   40.949   7.6305   11.760   4.3086  ?    14.840   6.2418   8.9566   5.9550   45.736   10.409   36.161   11.160 9.574959 15.26093     ? 
1 1 1   19   15    4 o   33.427   7.7175   7.3856   3.9718  ?    7.4449   5.8377   7.3345   5.4196   33.686   11.122   33.167   10.702 0.5181313 15.43498     ? 
1 1 1   19   15    5 o  211.615   5.0582  302.277   14.290  ?   295.481   19.206  310.704   21.387  209.037   6.8500  214.194   7.4443 -5.157516 10.11636     ? 
1 1 1   19   15    6 o  204.025   5.7107  279.558   14.911  ?   272.935   18.406  292.206   25.435  200.885   6.8309  207.165   9.1535 -6.279327 11.42136     ? 
1 1 1   19   15    7 o  107.618   5.8994   75.321   8.2942  ?    64.586   10.387   94.212   13.778   97.556   7.9381  117.680   8.7292 -20.12482 11.79877     ? 
1 1 1   19   15    8 o   44.379   8.1651   13.971   4.8606  ?    13.576   6.3762   14.519   7.5101   43.647   10.919   45.112   12.143 -1.464897 16.33018     ? 
1 1 1   19   15    9 o   26.515   7.2322   2.9303   3.6174  ?    4.7447   5.6461   1.6669   4.7115   29.398   10.847   23.633   9.5683 5.765692 14.46432     ? 
1 1 1   19   15   10 o   32.001   6.7450   4.4655   3.5028  ?    13.647   5.9308  -0.4526   4.3407   43.778   10.276   20.224   8.7396 23.55450 13.49010     ? 
1 1 1   19   15   11 o  119.555   4.8730   96.866   7.7829  ?    96.438   11.519   97.225   10.557  119.256   7.2016  119.853   6.5669 -0.5966415 9.746083     ? 
1 1 1   19   15   12 f   74.265   5.6294   38.165   5.4737  ?    33.928   8.4305   41.252   7.1970   70.509   8.9142   78.021   6.8773 -7.512260 11.25877     ? 
1 1 1   19   15   13 o  166.396   5.4564  187.827   12.163  ?   200.704   17.661  176.208   16.775  171.825   7.6629  160.967   7.7697 10.85738 10.91281     ? 
1 1 1   19   15   14 o   66.438   7.6200   28.901   5.8506  ?    35.380   11.750   26.764   6.7465   70.200   12.956   62.676   8.0251 7.524593 15.24009     ? 
1 1 1   19   15   15 o  175.682   4.7681  209.367   11.220  ?   210.194   16.312  208.625   15.458  175.960   6.9113  175.405   6.5705 0.5555573 9.536155     ? 
1 1 1   19   15   16 o  123.894   5.3176  104.452   8.8140  ?   104.391   12.043  104.522   12.935  123.919   7.2454  123.868   7.7853 0.5119324E-01 10.63517     ? 
1 1 1   19   15   17 o   70.927   6.0650   33.996   5.4727  ?    35.711   9.4574   33.133   6.7103   72.048   9.7865   69.806   7.1667 2.241188 12.12999     ? 
1 1 1   19   15   18 o   92.416   5.4395   58.223   6.7286  ?    63.527   9.6696   53.244   9.3689   96.538   7.4677   88.294   7.9111 8.244484 10.87896     ? 
1 1 1   19   15   19 o  155.881   5.3244  166.668   10.953  ?   161.023   16.916  170.742   14.372  153.334   8.2251  158.428   6.7634 -5.093216 10.64878     ? 
1 1 1   19   15   20 o   84.402   6.5521   48.949   7.4105  ?    50.385   10.765   47.656   10.216   85.550   9.3817   83.254   9.1489 2.296799 13.10415     ? 
1 1 1   19   15   21 o  191.616   5.7726  248.408   14.254  ?   241.337   17.731  261.324   23.965  188.299   7.0203  194.933   9.1657 -6.634689 11.54529     ? 
1 1 1   19   15   22 o  152.796   5.8042  157.455   11.538  ?   149.449   14.485  171.353   19.086  147.934   7.3001  157.658   9.0256 -9.724304 11.60834     ? 
1 1 1   19   15   23 o   63.855   6.9893   28.826   5.7939  ?    24.357   8.1177   33.466   8.2721   58.130   10.809   69.579   8.8637 -11.44875 13.97863     ? 
1 1 1   19   15   24 o  122.283   5.9344  107.692   9.2832  ?    83.369   14.348  125.206   12.175  109.245   9.7916  135.321   6.7079 -26.07565 11.86890     ? 
1 1 1   19   15   25 o   91.015   8.1312   65.896   8.3600  ?    42.354   14.133   78.565   10.368   75.027   14.570  107.004   7.2241 -31.97741 16.26239     ? 
1 1 1   19   15   26 o   68.954   7.8353   35.111   6.6495  ?    31.068   11.017   37.427   8.3398   64.460   13.187   73.449   8.4654 -8.988998 15.67054     ? 
1 1 1   19   15   27 o   46.145   9.0144   15.936   5.6991  ?    17.028   8.8906   15.173   7.4253   47.313   13.401   44.977   12.061 2.335606 18.02889     ? 
1 1 1   19   15   28 o   42.914   8.9077   11.693   5.6959  ?    22.678   9.4665   5.4597   7.1312   54.447   13.118   31.380   12.055 23.06694 17.81545     ? 
1 1 1   19   15   29 o   32.926   8.8498   6.2910   5.3799  ?    6.4820   7.2093   6.0509   8.0819   32.736   12.222   33.116   12.803 -0.3800850 17.69969     ? 
1 1 1   19   15   30 o   98.526   6.5114   67.833   8.5584  ?    62.641   11.401   74.536   12.954   94.349   9.0093  102.703   9.4034 -8.353554 13.02275     ? 
1 1 1   19   15   31 o   37.969   8.5195   11.113   4.9878  ?    6.3344   8.8011   13.373   6.0539   33.753   13.271   42.186   10.687 -8.432842 17.03904     ? 
1 1 1   19   15   32 o   53.400   8.2404   22.545   5.8322  ?    15.326   8.9727   27.826   7.6746   44.306   13.704   62.494   9.1557 -18.18813 16.48074     ? 
1 1 1   19   15   33 o   80.694   6.1489   46.480   6.6051  ?    41.228   9.4893   51.416   9.1994   75.916   9.3191   85.472   8.0244 -9.555458 12.29783     ? 
1 1 1   19   15   34 o   43.244   9.0715   15.176   5.8318  ?    10.759   8.7335   18.731   7.8343   37.792   13.556   48.695   12.058 -10.90252 18.14294     ? 
1 1 1   19   15   35 o   29.519   8.0290   4.2300   4.7918  ?    9.4676   6.9444  -0.5303   6.6204   35.259   12.132   23.780   10.520 11.47918 16.05791     ? 
1 1 1   19   15   36 o   24.104   7.5437  -0.4106   4.8438  ?   -2.0524   7.1888   0.9546   6.5552   23.379   10.602   24.828   10.735 -1.448868 15.08738     ? 
1 1 1   19   15   37 o   40.424   7.9821   13.506   5.5194  ?    1.2177   8.5202   22.392   7.2452   27.418   12.039   53.430   10.484 -26.01248 15.96428     ? 
1 1 1   19   15   38 o   22.977   7.2131  -2.1803   4.8189  ?   -9.1309   7.1534   3.5946   6.5203   18.965   9.1774   26.990   11.131 -8.024723 14.42612     ? 
1 1 1   19   15   39 o   24.049   7.4940  -1.3397   5.1034  ?   -8.2983   7.2565   5.4705   7.1788   19.198   9.2788   28.901   11.771 -9.702705 14.98807     ? 
1 1 1   19   16    0 o  108.773   11.279   82.837   16.051  ?    0.0000   0.0000   82.837   16.051  108.773   11.279  108.773   11.279 -0.000000 0.000000     ? 
1 1 1   19   16    1 o  133.691   6.0690  119.921   10.030  ?   126.072   18.320  117.289   11.986  135.741   10.062  131.641   6.7883 4.100021 12.13804     ? 
1 1 1   19   16    2 o  140.489   6.3519  137.736   11.390  ?   123.118   18.712  146.340   14.356  134.041   10.408  146.937   7.2843 -12.89635 12.70372     ? 
1 1 1   19   16    3 o   81.474   5.4178   44.245   5.8299  ?    56.796   8.8557   34.645   7.7449   91.545   7.2122   71.403   8.0868 20.14224 10.83570     ? 
1 1 1   19   16    4 o  161.261   4.7228  176.583   10.178  ?   166.659   14.758  185.585   14.055  156.850   7.0150  165.671   6.3252 -8.821396 9.445535     ? 
1 1 1   19   16    5 o  171.317   4.7276  199.800   10.800  ?   181.567   15.618  216.507   14.950  163.680   7.1138  178.954   6.2284 -15.27452 9.455151     ? 
1 1 1   19   16    6 f  105.231   5.6516   75.111   7.9567  ?    77.349   11.745   73.214   10.817  106.637   8.2112  103.825   7.7679 2.812843 11.30326     ? 
1 1 1   19   16    7 o  118.194   4.8542   94.556   7.6698  ?    95.591   11.347   93.684   10.408  118.744   7.1241  117.644   6.5956 1.100044 9.708477     ? 
1 1 1   19   16    8 o   75.997   5.7600   41.596   5.5263  ?    29.451   8.4998   50.489   7.2733   65.601   9.6600   86.394   6.2766 -20.79285 11.52004     ? 
1 1 1   19   16    9 o   74.944   5.5589   38.867   5.4434  ?    34.752   8.4509   41.784   7.1162   71.358   8.8294   78.529   6.7561 -7.170418 11.11772     ? 
1 1 1   19   16   10 o  126.205   5.6298  107.723   9.3927  ?   135.151   13.883   84.569   12.755  141.068   7.3372  111.343   8.5408 29.72529 11.25962     ? 
1 1 1   19   16   11 o  182.428   5.0430  224.941   12.300  ?   213.533   16.603  238.819   18.312  177.374   6.9785  187.483   7.2821 -10.10902 10.08604     ? 
1 1 1   19   16   12 o  159.945   5.0839  173.624   10.880  ?   171.011   14.824  176.675   16.017  158.707   6.9638  161.184   7.4088 -2.477051 10.16780     ? 
1 1 1   19   16   13 o  154.945   5.4499  163.235   11.315  ?   169.062   16.456  158.009   15.584  157.539   7.7878  152.350   7.6260 5.188477 10.89980     ? 
1 1 1   19   16   14 o   72.423   6.9816   32.733   6.0599  ?    43.843   12.233   29.121   6.9759   79.492   11.474   65.354   7.9579 14.13761 13.96327     ? 
1 1 1   19   16   15 o   46.967   8.0384   13.896   4.6703  ?    21.956   8.8522   10.788   5.4976   55.077   12.294   38.857   10.359 16.22059 16.07676     ? 
1 1 1   19   16   16 o  196.227   4.7606  262.188   12.504  ?   252.909   18.066  270.720   17.324  192.788   6.9864  199.667   6.4687 -6.878601 9.521255     ? 
1 1 1   19   16   17 o   70.628   6.2338   33.255   5.8111  ?    40.440   9.2772   28.615   7.4548   76.681   9.0200   64.575   8.6070 12.10667 12.46757     ? 
1 1 1   19   16   18 o   78.063   5.8143   39.920   5.9478  ?    50.895   9.7592   33.434   7.5021   86.192   8.4416   69.934   7.9978 16.25748 11.62861     ? 
1 1 1   19   16   19 o  128.464   5.7136  110.403   9.5758  ?   102.951   12.039  123.238   15.799  122.918   7.3021  134.010   8.7897 -11.09272 11.42719     ? 
1 1 1   19   16   20 o  144.939   6.2307  144.628   12.027  ?   145.583   16.117  143.427   18.066  145.705   8.2467  144.172   9.3424 1.532288 12.46150     ? 
1 1 1   19   16   21 o   70.601   6.1824   34.584   5.8132  ?    30.426   8.3070   38.574   8.1378   66.279   9.3443   74.924   8.0978 -8.644890 12.36484     ? 
1 1 1   19   16   22 o   73.563   7.9800   39.341   6.8877  ?    37.139   12.610   40.278   8.2226   70.656   13.801   76.470   8.0167 -5.813408 15.96010     ? 
1 1 1   19   16   23 o   93.992   6.9469   65.447   7.9773  ?    51.402   13.583   72.844   9.8564   84.917   11.925  103.067   7.1297 -18.14997 13.89387     ? 
1 1 1   19   16   24 o   36.093   8.1413   8.4918   4.4716  ?    12.848   7.0945   5.6206   5.7596   41.835   12.012   30.350   10.993 11.48549 16.28252     ? 
1 1 1   19   16   25 o   20.510   6.4738  -2.0851   3.7076  ?   -4.7335   5.5114   0.1044   5.0111   18.956   8.8395   22.063   9.4606 -3.106554 12.94760     ? 
1 1 1   19   16   26 o   29.984   7.9175   5.2005   4.3270  ?    3.5868   6.2717   6.6663   5.9775   28.127   11.157   31.840   11.237 -3.713102 15.83491     ? 
1 1 1   19   16   27 o   93.204   6.4773   61.293   8.0741  ?    59.358   11.746   63.025   11.117   91.609   9.5593   94.798   8.7430 -3.189545 12.95452     ? 
1 1 1   19   16   28 o   32.549   9.1174   5.3271   5.4956  ?    4.4021   10.485   5.6775   6.4530   34.145   14.101   30.953   11.562 3.191364 18.23480     ? 
1 1 1   19   16   29 o   26.524   7.5864   2.6144   4.1830  ?    3.9026   6.2050   1.5412   5.6634   28.312   11.140   24.737   10.301 3.575680 15.17274     ? 
1 1 1   19   16   30 o   29.823   7.8817   2.9080   5.5330  ?    10.743   6.4198 -19.7204   10.910   37.876   11.571   21.770   10.705 16.10520 15.76333     ? 
1 1 1   19   16   31 o   66.358   7.8426   35.866   6.2720  ?    18.046   9.3612   50.381   8.4486   47.769   13.822   84.947   7.4150 -37.17844 15.68526     ? 
1 1 1   19   16   32 o   50.402   8.2192   20.871   5.8130  ?    10.063   9.1050   28.308   7.5527   37.768   13.799   63.035   8.9329 -25.26665 16.43839     ? 
1 1 1   19   16   33 o   51.426   8.3927   21.226   5.7195  ?    16.611   8.4408   25.143   7.7770   45.269   13.132   57.583   10.454 -12.31393 16.78533     ? 
1 1 1   19   16   34 o   36.936   8.6937   10.317   5.2481  ?    6.2691   7.3596   14.505   7.4859   31.466   12.203   42.405   12.386 -10.93969 17.38743     ? 
1 1 1   19   16   35 o   51.080   8.6108   23.014   6.4207  ?    10.460   10.161   31.357   8.2839   37.183   14.361   64.978   9.5049 -27.79557 17.22154     ? 
1 1 1   19   16   36 o   44.910   9.0655   17.098   5.7407  ?    16.197   8.3208   17.917   7.9304   43.560   13.144   46.261   12.489 -2.701294 18.13091     ? 
1 1 1   19   16   37 o   24.274   7.5508   0.3408   4.7946  ?   -1.4760   7.1197   1.8485   6.4858   23.349   10.573   25.200   10.783 -1.850948 15.10167     ? 
1 1 1   19   16   38 o   15.738   5.5212 -12.5962   4.4399  ?  -13.2416   6.4200 -12.0045   6.1468   15.763   7.8331   15.712   7.7831 0.5029202E-01 11.04236     ? 
1 1 1   19   17    0 o   72.949   8.3440   37.329   7.8880  ?    0.0000   0.0000   37.329   7.8880   72.949   8.3440   72.949   8.3440 -0.000000 0.000000     ? 
1 1 1   19   17    1 o   93.009   5.5997   57.372   6.8945  ?    71.560   10.717   47.353   9.0054  102.598   7.7878   83.421   8.0483 19.17647 11.19930     ? 
1 1 1   19   17    2 o   85.094   7.3065   49.646   8.3204  ?    45.165   11.522   54.529   12.028   81.036   10.601   89.152   10.058 -8.116074 14.61308     ? 
1 1 1   19   17    3 o  140.667   5.8877  136.106   10.580  ?   139.277   13.192  130.389   17.713  143.338   6.8616  137.995   9.5697 5.343643 11.77542     ? 
1 1 1   19   17    4 o  141.744   5.9146  137.991   10.723  ?   140.600   13.373  133.292   17.945  143.992   6.9243  139.495   9.5909 4.496643 11.82927     ? 
1 1 1   19   17    5 o  270.797   6.4114  498.203   22.087  ?   491.317   27.154  511.666   37.969  268.857   7.5299  272.738   10.379 -3.880920 12.82281     ? 
1 1 1   19   17    6 o  145.756   5.5003  145.063   10.716  ?   134.625   15.394  154.876   14.925  140.544   8.1662  150.969   7.3708 -10.42459 11.00067     ? 
1 1 1   19   17    7 o   54.179   6.7811   20.430   4.7626  ?    25.567   6.9607   15.909   6.5307   61.196   8.4801   47.162   10.584 14.03457 13.56211     ? 
1 1 1   19   17    8 o  186.023   5.0917  234.879   12.654  ?   232.285   17.105  238.013   18.805  184.991   6.8937  187.054   7.4953 -2.063263 10.18345     ? 
1 1 1   19   17    9 o   51.985   8.3018   18.977   5.4269  ?    21.049   9.3205   17.914   6.6752   53.825   13.046   50.144   10.270 3.680492 16.60357     ? 
1 1 1   19   17   10 o   78.668   7.2276   41.853   7.1965  ?    45.001   12.625   40.338   8.7587   80.498   11.693   76.838   8.4985 3.660301 14.45521     ? 
1 1 1   19   17   11 f   32.859   8.1957   6.8358   4.3753  ?    3.6914   8.2074   8.0842   5.1715   31.609   12.688   34.109   10.377 -2.499910 16.39139     ? 
1 1 1   19   17   12 o   38.621   8.6184   9.4909   4.7526  ?    13.461   8.4125   7.6300   5.7598   43.526   13.234   33.716   11.044 9.809700 17.23676     ? 
1 1 1   19   17   13 o   38.941   8.3122   11.079   4.2998  ?    7.1205   9.5806   12.077   4.8116   36.689   14.001   41.193   8.9631 -4.504475 16.62442     ? 
1 1 1   19   17   14 o   35.396   7.4240   9.1917   3.9409  ?    4.5740   6.6366   11.707   4.8979   30.317   11.633   40.476   9.2269 -10.15872 14.84806     ? 
1 1 1   19   17   15 o   64.243   7.6260   29.333   6.1690  ?    28.195   10.050   30.022   7.8146   62.373   12.448   66.112   8.8125 -3.739113 15.25202     ? 
1 1 1   19   17   16 o  141.577   6.1828  138.720   11.613  ?   148.699   15.704  126.679   17.251  147.524   7.9364  135.630   9.4827 11.89450 12.36557     ? 
1 1 1   19   17   17 o   75.260   7.5474   41.235   6.9316  ?    24.671   9.7330   58.282   9.8741   58.184   12.818   92.336   7.9726 -34.15161 15.09477     ? 
1 1 1   19   17   18 o  144.868   5.5604  144.158   10.738  ?   138.471   15.901  148.926   14.559  142.047   8.3459  147.689   7.3496 -5.642487 11.12073     ? 
1 1 1   19   17   19 o   67.732   5.9463   31.552   5.3994  ?    32.520   7.7881   30.656   7.4922   68.723   8.4489   66.740   8.3695 1.982529 11.89256     ? 
1 1 1   19   17   20 o  126.996   5.9695  110.763   9.6699  ?   113.357   16.502  109.407   11.933  127.564   9.6445  126.428   7.0372 1.135292 11.93893     ? 
1 1 1   19   17   21 o   62.971   8.1391   30.071   6.2356  ?    24.198   10.574   33.202   7.7211   56.626   14.000   69.316   8.3046 -12.68992 16.27810     ? 
1 1 1   19   17   22 o   71.495   7.3677   35.865   6.8352  ?    36.254   11.174   35.633   8.6401   71.383   11.671   71.608   8.9957 -0.2249222 14.73548     ? 
1 1 1   19   17   23 f  130.716   5.0981  117.741   8.9190  ?   111.772   12.804  123.367   12.431  127.360   7.4953  134.072   6.9125 -6.711266 10.19625     ? 
1 1 1   19   17   24 o   33.223   7.9455   7.5929   4.2394  ?    6.2225   6.3252   8.7107   5.7122   31.585   11.507   34.860   10.959 -3.274595 15.89094     ? 
1 1 1   19   17   25 o   28.052   7.8348   3.6812   4.3495  ?    3.6475   6.3601   3.7108   5.9616   28.292   11.231   27.812   10.927 0.4801636 15.66950     ? 
1 1 1   19   17   26 o   52.876   7.5692   20.978   5.2711  ?    12.691   7.4892   29.114   7.4203   41.243   12.475   64.509   8.5758 -23.26586 15.13838     ? 
1 1 1   19   17   27 o   64.810   6.9628   30.492   5.8035  ?    25.235   8.3701   35.359   8.0540   58.483   11.076   71.138   8.4408 -12.65493 13.92554     ? 
1 1 1   19   17   28 o   14.740   5.2402 -18.5915   4.5797  ?  -19.3728   6.8746 -17.9681   6.1407   15.240   7.6520   14.240   7.1614 0.9993134 10.48039     ? 
1 1 1   19   17   29 o   60.669   8.1755   28.374   6.2430  ?    23.980   10.065   31.122   7.9593   55.145   13.675   66.194   8.9645 -11.04982 16.35106     ? 
1 1 1   19   17   30 o   57.083   15.233   30.202   16.933  ?    38.740   20.954   14.133   28.745   64.248   21.065   49.919   22.010 14.32830 30.46590     ? 
1 1 1   19   17   31 o   29.629   8.1520   0.0762   5.3098  ?   -7.8050   6.8505   11.936   8.4036   19.621   9.3591   39.638   13.350 -20.01657 16.30408     ? 
1 1 1   19   17   32 o   31.879   8.5810   6.6425   5.0778  ?    6.4334   7.0366   6.8696   7.3349   31.501   12.004   32.256   12.265 -0.7551765 17.16200     ? 
1 1 1   19   17   33 o   17.017   5.8422  -9.0921   4.2169  ?  -11.9601   6.3427  -6.8202   5.6451   16.506   8.1249   17.528   8.3972 -1.022112 11.68448     ? 
1 1 1   19   17   34 o   36.256   8.8540   10.542   5.3769  ?    7.0627   8.6225   12.757   6.8780   32.882   13.070   39.630   11.948 -6.747448 17.70801     ? 
1 1 1   19   17   35 o   61.488   8.0960   30.210   6.4279  ?    29.948   8.9302   30.492   9.2595   61.360   11.266   61.616   11.630 -0.2550545 16.19193     ? 
1 1 1   19   17   36 o   20.750   6.8470  -4.1747   4.7105  ?   -6.2355   7.0674  -2.5273   6.3187   20.239   9.6118   21.261   9.7539 -1.022219 13.69402     ? 
1 1 1   19   17   37 o   25.931   7.8729   2.2353   5.0095  ?    5.0535   7.1217  -0.5249   7.0479   28.424   11.667   23.437   10.574 4.987400 15.74583     ? 
1 1 1   19   18    0 o   14.128   9.4189  -1.5007   4.8491  ?    0.0000   0.0000  -1.5007   4.8491   14.128   9.4189   14.128   9.4189 -0.000000 0.000000     ? 
1 1 1   19   18    1 o   25.346   6.5516   0.6620   3.4909  ?    7.9372   5.1960  -5.3236   4.7130   33.878   10.420   16.814   7.9448 17.06414 13.10315     ? 
1 1 1   19   18    2 o  113.776   5.8144   88.438   8.8563  ?    82.208   12.520   94.677   12.529  109.692   8.5096  117.860   7.9256 -8.168610 11.62883     ? 
1 1 1   19   18    3 o   73.230   5.9626   36.903   5.7886  ?    43.172   8.1761   30.603   8.1965   79.631   7.6549   66.830   9.1439 12.80029 11.92514     ? 
1 1 1   19   18    4 o   88.526   5.6191   53.382   6.6697  ?    51.689   9.2935   55.180   9.5777   87.078   7.9570   89.974   7.9363 -2.896263 11.23823     ? 
1 1 1   19   18    5 o  127.692   5.2484  111.658   8.9262  ?   120.445   12.269  101.776   13.011  133.196   6.8674  122.189   7.9386 11.00660 10.49681     ? 
1 1 1   19   18    6 o  235.907   4.7656  377.261   15.069  ?   389.226   21.812  366.336   20.842  239.460   6.7911  232.354   6.6876 7.105621 9.531135     ? 
1 1 1   19   18    7 o  177.747   4.7233  213.650   11.241  ?   229.016   16.487  200.302   15.366  183.694   6.6915  171.800   6.6681 11.89420 9.446658     ? 
1 1 1   19   18    8 o  169.166   4.7260  194.854   10.683  ?   186.093   15.576  202.637   14.680  165.458   7.0184  172.873   6.3311 -7.414169 9.451990     ? 
1 1 1   19   18    9 o   59.466   5.9606   23.373   4.6687  ?    29.063   7.5081   19.786   5.9614   65.141   8.5931   53.790   8.2627 11.35046 11.92114     ? 
1 1 1   19   18   10 o   60.737   6.5934   26.226   4.9332  ?    24.194   8.2850   27.342   6.1405   58.125   11.030   63.349   7.2267 -5.223274 13.18679     ? 
1 1 1   19   18   11 o  101.170   5.0323   69.034   6.7845  ?    75.835   10.338   63.889   8.9915  105.459   7.3086   96.880   6.9195 8.579048 10.06453     ? 
1 1 1   19   18   12 o   26.295   7.0660   3.1959   3.0684  ?    4.6615   6.1422   2.7086   3.5421   29.765   11.246   22.824   8.5578 6.941166 14.13191     ? 
1 1 1   19   18   13 o  141.301   6.5887  137.413   12.466  ?   136.766   18.143  137.991   17.156  140.875   9.6020  141.726   9.0248 -0.8515930 13.17744     ? 
1 1 1   19   18   14 o  114.004   6.7849   90.210   10.288  ?    82.801   15.137   96.571   14.025  109.383   10.317  118.625   8.8145 -9.241646 13.56972     ? 
1 1 1   19   18   15 o  117.115   7.1064   93.354   11.033  ?   105.282   17.277   85.141   14.338  123.176   10.457  111.054   9.6253 12.12235 14.21276     ? 
1 1 1   19   18   16 o   37.466   8.4250   9.2990   4.2769  ?    10.528   8.7378   8.9118   4.9046   39.598   13.610   35.334   9.9342 4.263645 16.84990     ? 
1 1 1   19   18   17 o  125.770   5.7900  108.117   9.7332  ?   117.983   14.519  100.062   13.118  130.916   8.2681  120.624   8.1076 10.29214 11.57996     ? 
1 1 1   19   18   18 o   72.637   10.297   46.314   8.7182  ?    24.306   16.514   54.818   10.265   56.248   18.713   89.026   8.5967 -32.77815 20.59309     ? 
1 1 1   19   18   19 o   36.616   8.9960   5.5534   4.1308  ?    16.599   10.947   3.7196   4.4605   47.364   15.203   25.869   9.6222 21.49423 17.99197     ? 
1 1 1   19   18   20 f  114.012   6.0169   88.057   8.8435  ?    97.039   14.990   83.263   10.952  117.946   9.4757  110.078   7.4180 7.867271 12.03389     ? 
1 1 1   19   18   21 o   28.178   7.2029   4.0545   3.9117  ?   -1.5703   6.0424   8.1124   5.1323   22.592   10.019   33.765   10.351 -11.17306 14.40588     ? 
1 1 1   19   18   22 o   40.362   7.8207   11.943   4.6896  ?    5.9117   6.7225   17.661   6.5453   31.606   11.801   49.118   10.265 -17.51211 15.64141     ? 
1 1 1   19   18   23 o   64.722   8.1527   34.546   6.2998  ?    19.549   10.286   43.547   7.9691   50.166   14.481   79.279   7.4943 -29.11321 16.30544     ? 
1 1 1   19   18   24 o   33.506   8.5387   7.0182   4.7604  ?    8.8477   7.9095   5.9791   5.9610   36.199   12.910   30.813   11.180 5.385674 17.07743     ? 
1 1 1   19   18   25 o   83.139   6.6124   49.578   7.1576  ?    44.176   11.160   53.353   9.3289   78.663   10.577   87.615   7.9383 -8.952499 13.22487     ? 
1 1 1   19   18   26 o   81.415   6.7264   48.049   7.0886  ?    41.899   11.120   52.260   9.2002   76.251   10.873   86.578   7.9226 -10.32737 13.45290     ? 
1 1 1   19   18   27 o   49.278   7.9497   20.656   5.7663  ?    5.4323   9.3947   29.858   7.3039   33.446   13.522   65.110   8.3635 -31.66326 15.89946     ? 
1 1 1   19   18   28 o   42.790   7.0500   14.383   5.3634  ?   -4.7752   8.6929   26.158   6.8152   24.682   11.366   60.898   8.3436 -36.21615 14.10007     ? 
1 1 1   19   18   29 f   73.262   8.2632   44.045   7.1462  ?    25.973   11.197   56.465   9.2826   56.767   14.617   89.757   7.7104 -32.99015 16.52636     ? 
1 1 1   19   18   30 o   64.303   8.4684   31.655   7.1096  ?    26.621   9.9500   36.906   10.162   57.899   13.116   70.708   10.715 -12.80942 16.93674     ? 
1 1 1   19   18   31 o   25.658   7.6970  -0.4279   4.9644  ?   -6.3198   6.8526   6.0797   7.2018   20.194   9.5537   31.123   12.071 -10.92855 15.39394     ? 
1 1 1   19   18   32 o   22.532   7.3709  -4.0372   5.1698  ?   -4.7271   6.7716  -3.0732   8.0043   20.972   9.7859   24.092   11.025 -3.119951 14.74178     ? 
1 1 1   19   18   33 o   44.279   8.7817   16.997   5.8386  ?    9.6115   9.0197   22.324   7.6601   35.581   13.584   52.977   11.134 -17.39592 17.56339     ? 
1 1 1   19   18   34 o   25.805   7.6887   1.2150   4.8727  ?   -4.3267   7.2245   5.8398   6.5998   21.766   10.140   29.843   11.561 -8.077278 15.37739     ? 
1 1 1   19   18   35 f   31.717   7.4683   4.3179   5.1650  ?  -10.1964   7.6779   16.316   6.9806   19.290   9.3751   44.143   11.628 -24.85336 14.93655     ? 
1 1 1   19   18   36 o   61.219   8.1336   30.801   6.5029  ?    25.909   8.6122   37.291   9.9187   54.795   12.046   67.643   10.932 -12.84790 16.26725     ? 
1 1 1   19   19    0 o   4.5235   3.3448  -5.3644   1.5932  ?   -5.3644   1.5932   0.0000   0.0000   4.5235   3.3448   4.5235   3.3448 0.000000 0.000000     ? 
1 1 1   19   19    1 o   62.776   8.1084   26.119   5.8942  ?    31.983   11.840   24.186   6.7963   66.134   13.794   59.417   8.5277 6.716953 16.21684     ? 
1 1 1   19   19    2 o   32.916   8.3687   3.7406   3.2568  ?    12.923   9.8461   2.6125   3.4510   43.336   14.451   22.497   8.4447 20.83877 16.73742     ? 
1 1 1   19   19    3 o   75.219   5.4337   37.993   5.4338  ?    43.681   8.3884   33.880   7.1325   79.967   7.8206   70.471   7.5458 9.496330 10.86744     ? 
1 1 1   19   19    4 o   55.517   6.8772   22.451   4.8379  ?    15.582   7.0617   28.527   6.6414   46.393   11.424   64.640   7.6600 -18.24654 13.75446     ? 
1 1 1   19   19    5 o  179.385   4.7263  219.442   11.332  ?   209.326   16.490  228.491   15.597  175.334   7.0120  183.437   6.3392 -8.103378 9.452691     ? 
1 1 1   19   19    6 o   77.239   5.4868   41.728   5.5069  ?    36.100   8.5716   45.684   7.1861   72.490   8.8157   81.988   6.5346 -9.497337 10.97352     ? 
1 1 1   19   19    7 o   33.859   6.6891   8.8281   3.4092  ?    2.3351   6.1006   11.777   4.1110   26.845   10.881   40.874   7.7828 -14.02850 13.37817     ? 
1 1 1   19   19    8 o  197.024   5.4210  264.825   14.288  ?   267.682   21.036  262.378   19.466  197.891   7.9252  196.158   7.3987 1.732498 10.84204     ? 
1 1 1   19   19    9 o  111.763   5.5800   85.758   8.2408  ?    82.649   12.662   88.042   10.854  109.806   8.5970  113.719   7.1161 -3.913689 11.16004     ? 
1 1 1   19   19   10 o  179.483   5.4193  218.846   13.009  ?   232.633   19.308  207.383   17.605  184.582   7.7987  174.384   7.5269 10.19856 10.83854     ? 
1 1 1   19   19   11 o   55.266   7.2301   21.894   4.9305  ?    20.312   8.4243   22.719   6.0808   52.872   12.136   57.660   7.8624 -4.788338 14.46025     ? 
1 1 1   19   19   12 o  226.085   5.4977  348.928   16.638  ?   358.469   24.446  340.695   22.708  228.853   7.9639  223.318   7.5811 5.534576 10.99532     ? 
1 1 1   19   19   13 f  102.765   5.6093   72.867   7.6309  ?    86.816   10.856   59.243   10.729  112.754   7.1782   92.776   8.6215 19.97792 11.21860     ? 
1 1 1   19   19   14 o   92.939   5.9079   59.426   7.3070  ?    59.862   11.057   59.088   9.7361   93.093   8.8551   92.786   7.8231 0.3073120 11.81583     ? 
1 1 1   19   19   15 o   42.869   8.4591   11.819   4.7419  ?    18.649   8.8174   9.0397   5.6245   50.089   13.008   35.649   10.817 14.44030 16.91820     ? 
1 1 1   19   19   16 o  127.690   9.3539  122.144   14.253  ?   106.337   25.925  128.991   17.063  119.267   16.206  136.114   9.3462 -16.84791 18.70780     ? 
1 1 1   19   19   17 o  130.446   7.0055  119.176   12.243  ?   116.202   17.591  121.969   17.050  128.710   10.189  132.182   9.6170 -3.472092 14.01098     ? 
1 1 1   19   19   18 o   46.155   7.7950   16.738   4.8184  ?    9.9952   8.3340   20.124   5.9054   38.340   13.285   53.969   8.1579 -15.62897 15.58998     ? 
1 1 1   19   19   19 o   21.075   5.8826   0.4103   3.0113  ?  -10.9994   5.9106   4.4101   3.4995   16.364   8.0121   25.785   8.6155 -9.420465 11.76524     ? 
1 1 1   19   19   20 o   69.094   6.0936   33.263   5.6361  ?    36.287   8.1475   30.488   7.8050   72.162   8.4176   66.026   8.8132 6.135956 12.18721     ? 
1 1 1   19   19   21 o   27.102   7.4596   3.4704   3.8961  ?    4.9320   5.8615   2.3134   5.2149   29.271   11.002   24.933   10.077 4.338360 14.91919     ? 
1 1 1   19   19   22 o  106.775   5.3223   79.147   7.6114  ?    75.853   10.889   82.294   10.643  104.485   7.7701  109.065   7.2754 -4.579826 10.64456     ? 
1 1 1   19   19   23 o  157.519   6.2302  172.335   12.887  ?   181.307   20.619  166.583   16.509  160.228   9.5940  154.810   7.9508 5.417725 12.46032     ? 
1 1 1   19   19   24 o   80.318   5.9886   45.196   6.4444  ?    43.370   9.1858   46.966   9.0432   78.622   8.7106   82.015   8.2207 -3.392509 11.97722     ? 
1 1 1   19   19   25 o   36.421   8.3209   9.4980   4.5586  ?    11.149   7.2424   8.4146   5.8665   38.674   12.361   34.167   11.143 4.507137 16.64187     ? 
1 1 1   19   19   26 o   35.495   7.2021   7.8881   4.5566  ?   -2.1626   6.5560   17.280   6.3374   22.784   10.247   48.207   10.123 -25.42311 14.40411     ? 
1 1 1   19   19   27 o   42.762   8.8308   13.851   5.7176  ?    19.947   8.0856   7.7548   8.0861   50.954   12.024   34.570   12.936 16.38448 17.66167     ? 
1 1 1   19   19   28 o   72.471   6.9676   38.080   6.7393  ?    34.305   9.5870   41.768   9.4756   68.599   10.419   76.343   9.2537 -7.743294 13.93526     ? 
1 1 1   19   19   29 o   25.222   7.8912  -0.2591   5.0203  ?   -0.5433   8.6767  -0.1161   6.1552   26.979   11.984   23.465   10.270 3.514540 15.78234     ? 
1 1 1   19   19   30 o   35.452   7.9648   8.7777   5.3665  ?   -3.6207   8.5419   16.863   6.8978   24.597   11.305   46.308   11.223 -21.71078 15.92968     ? 
1 1 1   19   19   31 o   42.390   8.7434   14.095   6.2092  ?    3.1001   8.9654   24.230   8.6079   29.795   12.712   54.985   12.008 -25.18964 17.48672     ? 
1 1 1   19   19   32 o   52.309   9.4422   22.555   6.6453  ?    17.391   8.6225   30.108   10.429   45.002   13.335   59.616   13.372 -14.61464 18.88445     ? 
1 1 1   19   19   33 o   37.950   9.8745   11.785   6.6056  ?    10.242   8.9966   13.590   9.7298   36.066   13.615   39.835   14.306 -3.768394 19.74904     ? 
1 1 1   19   19   34 o   28.164   8.1561   2.5323   5.2452  ?    10.047   7.9453  -3.2726   6.9832   34.691   12.854   21.637   10.043 13.05355 16.31226     ? 
1 1 1   19   20    0 o   44.151   11.945   15.835   6.1139  ?    15.835   6.1139   0.0000   0.0000   44.151   11.945   44.151   11.945 0.000000 0.000000     ? 
1 1 1   19   20    1 o   78.805   6.1251   42.317   6.4404  ?    45.053   9.7196   40.176   8.5991   81.004   8.9457   76.606   8.3689 4.397957 12.25011     ? 
1 1 1   19   20    2 o   63.555   6.9597   27.886   5.2525  ?    29.190   9.7414   27.352   6.2368   63.753   11.827   63.357   7.3391 0.3958092 13.91939     ? 
1 1 1   19   20    3 f   90.030   10.303   59.026   7.9301  ?    57.905   22.081   59.192   8.4970   86.751   19.456   93.308   6.7892 -6.557076 20.60652     ? 
1 1 1   19   20    4 f   39.796   7.5930   11.744   4.0692  ?    9.0621   7.1219   13.043   4.9583   36.756   12.291   42.837   8.9195 -6.080551 15.18602     ? 
1 1 1   19   20    5 o  150.626   5.9943  155.355   12.064  ?   154.035   16.336  156.938   17.893  150.057   8.1164  151.195   8.8233 -1.138077 11.98858     ? 
1 1 1   19   20    6 o   75.462   6.0016   39.761   5.8093  ?    36.397   9.5042   41.767   7.3401   72.600   9.7600   78.324   6.9869 -5.723587 12.00312     ? 
1 1 1   19   20    7 o   82.096   5.9950   46.431   6.4096  ?    45.447   10.316   47.050   8.1802   81.153   9.4774   83.040   7.3443 -1.887032 11.98998     ? 
1 1 1   19   20    8 o  166.226   5.0968  188.771   11.119  ?   187.674   17.607  189.498   14.339  165.520   7.9307  166.932   6.4042 -1.412750 10.19366     ? 
1 1 1   19   20    9 o  158.569   4.7804  171.541   10.116  ?   169.955   15.038  172.852   13.672  157.765   7.1065  159.374   6.3958 -1.609085 9.560753     ? 
1 1 1   19   20   10 o   78.377   5.3972   41.475   5.5512  ?    45.112   8.9665   39.215   7.0687   80.977   8.2553   75.777   6.9547 5.200287 10.79438     ? 
1 1 1   19   20   11 o  114.317   5.4009   90.921   7.9402  ?    85.080   13.001   94.396   10.028  110.945   8.7365  117.689   6.3524 -6.744507 10.80179     ? 
1 1 1   19   20   12 o   58.625   7.8499   26.696   5.1434  ?    20.649   10.149   28.786   5.9663   52.380   14.123   64.870   6.8570 -12.49002 15.69983     ? 
1 1 1   19   20   13 o  123.113   6.1354  108.482   9.1260  ?    96.431   16.519  113.775   10.948  117.103   10.517  129.122   6.3216 -12.01913 12.27082     ? 
1 1 1   19   20   14 o   44.820   8.1878   13.828   4.4208  ?    16.655   9.0445   12.941   5.0674   47.255   13.561   42.384   9.1794 4.870163 16.37560     ? 
1 1 1   19   20   15 o   62.098   7.4853   31.463   5.2856  ?    18.815   9.2731   37.550   6.4329   50.065   13.500   74.132   6.4696 -24.06667 14.97057     ? 
1 1 1   19   20   16 f   26.847   7.7388   1.7671   3.5334  ?    5.5334   8.2370   0.9178   3.9116   32.995   12.878   20.699   8.5857 12.29614 15.47755     ? 
1 1 1   19   20   17 o   76.919   5.9409   43.936   5.6814  ?    30.795   8.9519   52.798   7.3517   66.008   10.111   87.831   6.2404 -21.82386 11.88178     ? 
1 1 1   19   20   18 o   82.083   6.7031   47.537   7.3623  ?    46.951   10.744   48.057   10.109   81.453   9.8338   82.714   9.1118 -1.260353 13.40625     ? 
1 1 1   19   20   19 o  123.116   5.9941  105.969   9.8954  ?   107.459   14.204  104.564   13.793  123.916   8.5460  122.317   8.4073 1.598610 11.98820     ? 
1 1 1   19   20   20 f  149.065   5.4728  155.508   10.715  ?   147.780   16.688  160.929   13.977  145.318   8.5618  152.813   6.8193 -7.495514 10.94566     ? 
1 1 1   19   20   21 o   54.098   7.9199   21.154   5.5070  ?    17.926   7.1722   25.789   8.5956   49.106   11.144   59.090   11.256 -9.984367 15.83987     ? 
1 1 1   19   20   22 o   98.743   5.4126   67.732   7.1684  ?    67.214   10.153   68.245   10.122   98.348   7.6970   99.138   7.6120 -0.7894669 10.82525     ? 
1 1 1   19   20   23 o   24.863   7.2545  -0.1024   4.2235  ?    5.7016   6.3016  -4.8359   5.6908   30.592   11.425   19.135   8.9426 11.45697 14.50895     ? 
1 1 1   19   20   24 o   20.167   6.3802  -2.6630   3.6432  ?    0.9657   5.3906  -5.7141   4.9430   23.495   9.9337   16.840   8.0094 6.655378 12.76047     ? 
1 1 1   19   20   25 o   61.396   7.5191   27.844   6.0272  ?    30.042   8.4073   25.520   8.6452   64.696   9.6885   58.096   11.501 6.599625 15.03824     ? 
1 1 1   19   20   26 o   61.953   7.5303   30.329   5.7995  ?    12.559   8.1469   48.585   8.2577   40.534   13.126   83.372   7.3844 -42.83797 15.06056     ? 
1 1 1   19   20   27 o   33.496   8.3797   7.1886   4.9680  ?    12.288   7.2806   2.7451   6.7961   39.675   12.356   27.317   11.323 12.35786 16.75939     ? 
1 1 1   19   20   28 o   45.456   8.7049   16.726   5.4363  ?    15.968   8.0645   17.358   7.3599   44.225   12.838   46.687   11.759 -2.462780 17.40983     ? 
1 1 1   19   20   29 o   26.046   7.9790   0.6673   4.9710  ?    3.2315   8.2157  -0.8136   6.2435   29.209   12.302   22.882   10.165 6.327353 15.95790     ? 
1 1 1   19   20   30 o   39.836   8.9455   12.655   5.5398  ?    8.3364   7.4970   17.849   8.2220   33.541   12.475   46.131   12.825 -12.58981 17.89103     ? 
1 1 1   19   20   31 o   43.753   9.7591   16.525   6.3863  ?    18.128   9.4728   15.189   8.6467   45.430   14.085   42.077   13.512 3.353043 19.51826     ? 
1 1 1   19   20   32 o   29.560   8.6666   3.6120   6.0265  ?   -2.7983   8.9613   8.9048   8.1428   25.079   11.546   34.041   12.928 -8.961737 17.33324     ? 
1 1 1   19   20   33 f   65.559   11.222   40.433   9.2921  ?    35.883   11.285   50.012   16.374   62.845   13.769   68.272   17.725 -5.426937 22.44419     ? 
1 1 1   19   21    0 o   17.825   10.046   2.9062   3.6622  ?    0.0000   0.0000   2.9062   3.6622   17.825   10.046   17.825   10.046 -0.000000 0.000000     ? 
1 1 1   19   21    1 o  163.044   4.7567  181.377   10.399  ?   176.890   14.743  185.820   14.671  160.996   6.8272  165.092   6.6253 -4.096725 9.513392     ? 
1 1 1   19   21    2 f   74.988   5.8708   39.730   5.4358  ?    35.901   9.5403   41.571   6.6145   71.835   9.9014   78.140   6.3110 -6.304565 11.74167     ? 
1 1 1   19   21    3 o   64.713   6.0610   28.433   4.8817  ?    30.108   8.8099   27.691   5.8643   65.746   9.9902   63.679   6.8658 2.066757 12.12199     ? 
1 1 1   19   21    4 o   65.107   6.4394   25.102   5.1494  ?    41.587   10.088   19.294   5.9882   77.316   9.7279   52.898   8.4398 24.41796 12.87875     ? 
1 1 1   19   21    5 o  107.696   7.0133   80.966   10.025  ?    96.238   14.443   66.767   13.926  117.820   9.1390   97.571   10.641 20.24895 14.02658     ? 
1 1 1   19   21    6 o   42.549   10.635   11.902   6.8908  ?    11.814   7.9346   12.175   13.899   40.647   12.932   44.451   16.888 -3.804901 21.27058     ? 
1 1 1   19   21    7 o   44.961   8.7733   14.700   5.5175  ?    18.329   8.1187   11.585   7.5212   49.772   12.245   40.150   12.568 9.622585 17.54662     ? 
1 1 1   19   21    8 o   27.660   7.9874   1.9542   4.7190  ?    4.8097   7.1632  -0.2352   6.2724   31.019   12.036   24.302   10.504 6.717304 15.97487     ? 
1 1 1   19   21    9 o   74.610   8.1332   40.861   7.6870  ?    30.513   11.045   50.581   10.705   64.008   13.299   85.211   9.3662 -21.20343 16.26648     ? 
1 1 1   19   21   10 f  127.853   6.8967  114.189   11.816  ?   115.386   17.111  113.098   16.338  128.395   9.9359  127.310   9.5675 1.085594 13.79349     ? 
1 1 1   19   21   11 o  206.394   6.2775  294.981   17.232  ?   289.866   22.854  301.719   26.232  204.752   8.3217  208.035   9.4010 -3.283112 12.55507     ? 
1 1 1   19   21   12 o  154.969   4.8870  164.490   10.075  ?   165.671   15.270  163.580   13.408  155.250   7.3329  154.687   6.4623 0.5623627 9.774078     ? 
1 1 1   19   21   13 o  199.677   4.8360  275.090   12.860  ?   257.464   18.955  290.122   17.505  193.398   7.3070  205.956   6.3368 -12.55771 9.671995     ? 
1 1 1   19   21   14 o  149.209   5.2199  154.901   10.129  ?   148.181   16.246  159.175   12.955  145.984   8.2969  152.433   6.3364 -6.449631 10.43970     ? 
1 1 1   19   21   15 o   49.483   7.0694   17.169   4.3176  ?    20.247   7.5669   15.682   5.2575   52.277   11.133   46.689   8.7159 5.587791 14.13880     ? 
1 1 1   19   21   16 o  165.798   4.8333  190.625   10.659  ?   178.131   15.789  201.086   14.448  160.436   7.3373  171.161   6.2934 -10.72516 9.666613     ? 
1 1 1   19   21   17 o   80.324   7.2602   50.238   6.5323  ?    37.624   11.851   55.743   7.8291   70.602   12.993   90.045   6.4823 -19.44268 14.52046     ? 
1 1 1   19   21   18 o  113.497   5.0451   88.450   7.6267  ?    92.995   11.597   84.987   10.124  115.900   7.4597  111.094   6.7944 4.806000 10.09015     ? 
1 1 1   19   21   19 o   26.233   7.4515   1.9700   3.5241  ?    5.6778   7.1771   0.7920   4.0454   31.721   12.115   20.746   8.6786 10.97532 14.90298     ? 
1 1 1   19   21   20 o   45.438   8.4868   15.997   5.2467  ?    13.235   8.3949   17.767   6.7212   41.928   13.298   48.948   10.548 -7.019299 16.97355     ? 
1 1 1   19   21   21 o   45.552   7.2074   15.581   4.5156  ?    8.9238   6.4331   22.047   6.3398   35.166   11.679   55.938   8.4498 -20.77205 14.41489     ? 
1 1 1   19   21   22 o   54.728   8.6437   23.748   6.4931  ?    32.496   8.8581   13.590   9.5455   67.260   9.8188   42.196   14.228 25.06396 17.28743     ? 
1 1 1   19   21   23 o   67.090   7.1968   33.301   6.2036  ?    28.118   9.0581   37.879   8.5136   61.060   11.481   73.120   8.6807 -12.05927 14.39361     ? 
1 1 1   19   21   24 o   33.538   7.4091   6.2542   4.5162  ?   -2.1080   6.2779   15.224   6.5019   22.265   10.019   44.811   10.918 -22.54639 14.81815     ? 
1 1 1   19   21   25 f   58.176   7.5142   25.484   5.6900  ?    21.663   8.1093   29.190   7.9858   52.835   11.747   63.518   9.3734 -10.68233 15.02845     ? 
1 1 1   19   21   26 o   46.861   7.8013   17.628   5.3930  ?    7.3129   7.8462   26.866   7.4250   33.051   12.657   60.672   9.1239 -27.62106 15.60261     ? 
1 1 1   19   21   27 o   62.786   7.0733   29.197   5.9473  ?    30.952   8.7122   27.666   8.1386   64.506   10.069   61.065   9.9365 3.441467 14.14658     ? 
1 1 1   19   21   28 o   55.332   7.9996   24.939   5.8070  ?    16.622   8.5086   32.190   7.9451   44.473   13.262   66.191   8.9491 -21.71782 15.99915     ? 
1 1 1   19   21   29 o   40.950   8.9050   14.725   6.0417  ?    5.3202   9.9852   20.157   7.5885   32.066   13.536   49.835   11.574 -17.76948 17.81009     ? 
1 1 1   19   21   30 o   46.146   8.7058   18.211   5.7577  ?    11.952   8.4537   23.627   7.8636   37.934   13.366   54.359   11.159 -16.42523 17.41154     ? 
1 1 1   19   21   31 o   61.497   8.4977   31.512   6.7345  ?    28.648   9.0525   35.061   10.078   58.371   11.964   64.622   12.071 -6.250767 16.99541     ? 
1 1 1   19   22    0 o  155.184   7.6183  164.722   15.770  ?    0.0000   0.0000  164.722   15.770  155.184   7.6183  155.184   7.6183 -0.000000 0.000000     ? 
1 1 1   19   22    1 o   89.640   5.7867   55.785   6.9125  ?    49.520   9.8917   61.765   9.6640   84.517   8.7257   94.763   7.6031 -10.24538 11.57345     ? 
1 1 1   19   22    2 o  114.112   8.6796   89.865   12.340  ?    84.495   14.753  102.373   22.516  109.832   10.015  118.391   14.179 -8.559418 17.35927     ? 
1 1 1   19   22    3 o   71.543   7.8710   36.727   7.3096  ?    42.616   10.441   31.066   10.237   78.008   9.9784   65.077   12.175 12.93095 15.74200     ? 
1 1 1   19   22    4 o   87.339   7.2454   53.606   8.4773  ?    52.161   12.179   54.963   11.807   86.080   10.548   88.598   9.9357 -2.518494 14.49078     ? 
1 1 1   19   22    5 o   62.073   9.6793   28.527   7.5777  ?    30.263   12.755   27.581   9.4204   62.819   15.284   61.327   11.882 1.492088 19.35867     ? 
1 1 1   19   22    6 o   20.789   6.1932   0.2304   3.0417  ?   -2.2390   4.6318   2.1029   4.0333   18.928   8.5533   22.650   8.9591 -3.721729 12.38647     ? 
1 1 1   19   22    7 f   66.016   10.182   39.385   7.6822  ?    44.726   8.6498   19.441   16.716   80.454   8.0156   51.578   18.720 28.87637 20.36374     ? 
1 1 1   19   22    8 o   47.569   7.5805   15.687   5.0469  ?    7.7950   6.7113   25.959   7.6565   34.223   11.918   60.916   9.3707 -26.69342 15.16101     ? 
1 1 1   19   22    9 f   46.310   8.5966   15.826   5.4944  ?    11.829   7.5281   20.382   8.0375   40.233   12.570   52.387   11.730 -12.15391 17.19322     ? 
1 1 1   19   22   10 o  121.103   6.1301  102.708   9.6121  ?   103.749   12.162  100.976   15.689  122.569   7.3977  119.636   9.7769 2.932800 12.26028     ? 
1 1 1   19   22   11 o  126.464   6.1568  112.892   10.043  ?   115.930   12.704  107.829   16.399  129.524   7.3122  123.405   9.9073 6.119186 12.31357     ? 
1 1 1   19   22   12 o   40.966   8.5798   12.645   5.3420  ?    16.986   7.1304   7.0916   8.0653   47.691   11.317   34.241   12.899 13.45007 17.15951     ? 
1 1 1   19   22   13 o   43.285   8.7511   13.664   5.3938  ?    10.134   7.1660   18.278   8.1928   37.491   12.320   49.079   12.432 -11.58749 17.50222     ? 
1 1 1   19   22   14 o   31.741   8.0409   5.8114   4.5063  ?    2.4340   6.0891   9.9010   6.7004   26.497   10.822   36.986   11.896 -10.48914 16.08177     ? 
1 1 1   19   22   15 o  100.102   5.1311   67.970   6.7968  ?    77.044   10.729   61.886   8.7845  105.441   7.5859   94.762   6.9113 10.67974 10.26215     ? 
1 1 1   19   22   16 o   47.543   6.9205   16.125   4.0328  ?    16.719   7.3027   15.864   4.8373   47.235   11.609   47.851   7.5367 -0.6164589 13.84095     ? 
1 1 1   19   22   17 o   82.041   6.7374   50.955   6.4843  ?    39.991   11.759   55.745   7.7729   74.063   11.837   90.019   6.4376 -15.95582 13.47470     ? 
1 1 1   19   22   18 o   39.610   7.3875   12.094   3.9317  ?    9.6038   6.7090   13.397   4.8522   36.323   11.920   42.896   8.7301 -6.573498 14.77491     ? 
1 1 1   19   22   19 o   56.193   7.2682   23.094   5.1662  ?    23.273   8.4750   22.988   6.5169   55.329   11.781   57.056   8.5157 -1.726273 14.53647     ? 
1 1 1   19   22   20 o  131.243   5.3965  124.359   8.9097  ?   107.866   14.871  133.594   11.128  123.170   9.0015  139.316   5.9551 -16.14588 10.79305     ? 
1 1 1   19   22   21 o   64.894   7.8122   29.331   6.3542  ?    56.830   10.261   12.225   8.0927   89.632   8.5347   40.155   13.087 49.47668 15.62434     ? 
1 1 1   19   22   22 o   22.201   6.8053   0.3221   3.5491  ?   -2.8715   6.7876   1.5238   4.1636   22.611   10.272   21.791   8.9295 0.8205128 13.61070     ? 
1 1 1   19   22   23 o   89.635   6.7388   58.545   8.0477  ?    59.679   10.863   57.165   11.982   91.049   8.8950   88.222   10.125 2.827118 13.47764     ? 
1 1 1   19   22   24 o  106.117   6.1518   82.369   8.5076  ?    77.687   13.450   85.492   10.984  102.535   9.7800  109.698   7.4650 -7.163750 12.30350     ? 
1 1 1   19   22   25 o  119.921   5.4209  102.813   8.6853  ?    93.670   12.352  111.754   12.215  114.258   8.0599  125.585   7.2514 -11.32700 10.84179     ? 
1 1 1   19   22   26 o   61.767   7.3644   29.139   5.9495  ?    28.462   8.6779   29.739   8.1726   60.301   11.140   63.234   9.6358 -2.933422 14.72881     ? 
1 1 1   19   22   27 o   38.589   7.9957   12.265   4.7319  ?    6.7735   7.1042   16.644   6.3440   31.314   12.031   45.865   10.534 -14.55033 15.99132     ? 
1 1 1   19   22   28 o   25.183   7.3367   1.9972   4.3813  ?   -6.0060   7.7497   5.7569   5.3116   21.647   10.216   28.718   10.533 -7.070868 14.67343     ? 
1 1 1   19   22   29 o   47.848   8.9763   18.824   5.8882  ?    26.811   9.3620   13.596   7.5738   55.973   12.754   39.722   12.634 16.25122 17.95258     ? 
1 1 1   19   22   30 o   37.549   8.0067   10.797   5.1571  ?    1.9484   7.0385   21.053   7.5779   25.414   11.056   49.683   11.585 -24.26836 16.01346     ? 
1 1 1   19   23    0 o   30.557   13.583   9.3861   5.8896  ?    9.3861   5.8896   0.0000   0.0000   30.557   13.583   30.557   13.583 0.000000 0.000000     ? 
1 1 1   19   23    1 o   42.363   8.9237   12.460   4.6005  ?    12.057   5.0892   14.260   10.759   40.634   9.5065   44.092   15.105 -3.458027 17.84741     ? 
1 1 1   19   23    2 o   82.020   7.3441   47.564   7.1588  ?    47.265   8.3859   48.366   13.746   82.641   7.5654   81.398   12.590 1.242867 14.68811     ? 
1 1 1   19   23    3 o   97.452   6.0786   66.329   7.9435  ?    68.426   11.319   64.293   11.151   99.002   8.5236   95.901   8.6688 3.101448 12.15730     ? 
1 1 1   19   23    4 o  105.559   6.2251   79.107   8.6164  ?    61.037   12.233   96.900   12.139   92.877   9.8197  118.241   7.6538 -25.36414 12.45014     ? 
1 1 1   19   23    5 o   37.034   8.0970   9.5466   4.5144  ?    6.4901   6.0241   13.462   6.8179   31.627   11.268   42.441   11.631 -10.81466 16.19403     ? 
1 1 1   19   23    6 o   32.004   8.2840   6.3177   4.8525  ?    1.1318   8.2136   9.0983   6.0143   28.478   12.159   35.529   11.254 -7.050846 16.56810     ? 
1 1 1   19   23    7 o   31.233   7.7093   5.7833   4.2247  ?    1.8341   5.8727   10.019   6.0822   25.474   10.539   36.992   11.254 -11.51788 15.41867     ? 
1 1 1   19   23    8 o   36.824   9.8185   8.5899   5.8790  ?    9.4699   6.5425   4.8996   13.398   36.276   11.764   37.371   15.723 -1.094822 19.63698     ? 
1 1 1   19   23    9 o   29.838   8.0269   4.6257   4.5714  ?    1.8194   6.4887   7.3913   6.4415   26.465   11.024   33.212   11.670 -6.746965 16.05382     ? 
1 1 1   19   23   10 o   98.788   6.4235   69.094   8.2213  ?    70.607   10.451   66.637   13.316  100.850   7.7260   96.726   10.264 4.124260 12.84692     ? 
1 1 1   19   23   11 o   92.625   6.5595   60.159   7.9284  ?    59.366   10.093   61.436   12.813   92.332   8.1494   92.919   10.281 -0.5864944 13.11895     ? 
1 1 1   19   23   12 o  124.159   6.1878  106.783   10.018  ?   102.998   12.668  113.101   16.367  121.822   7.7528  126.495   9.6463 -4.672722 12.37565     ? 
1 1 1   19   23   13 o  123.828   6.1309  105.951   9.9409  ?   100.694   12.625  114.527   16.126  120.342   7.8215  127.314   9.4433 -6.971985 12.26182     ? 
1 1 1   19   23   14 o   64.642   8.0870   30.738   6.6899  ?    30.535   8.6071   31.047   10.633   65.462   9.8027   63.823   12.865 1.639420 16.17403     ? 
1 1 1   19   23   15 o   90.590   7.0632   58.318   8.4745  ?    55.380   11.037   62.538   13.229   88.217   9.3273   92.962   10.609 -4.744957 14.12637     ? 
1 1 1   19   23   16 o   84.227   7.0364   49.897   7.7929  ?    45.613   9.9255   56.782   12.583   80.005   9.2493   88.449   10.606 -8.443657 14.07286     ? 
1 1 1   19   23   17 o   50.178   8.7492   19.906   6.7942  ?    6.2673   10.112   31.131   9.1734   34.821   14.046   65.535   10.436 -30.71453 17.49845     ? 
1 1 1   19   23   18 o   60.338   6.9086   27.161   4.9840  ?    24.585   8.7484   28.399   6.0643   56.791   11.867   63.884   7.0772 -7.093075 13.81726     ? 
1 1 1   19   23   19 o   74.777   5.8399   41.278   5.5528  ?    30.353   8.4653   49.529   7.3566   64.967   9.7145   84.586   6.4842 -19.61850 11.67973     ? 
1 1 1   19   23   20 o   61.026   7.2817   28.424   5.1790  ?    25.331   9.4613   29.747   6.1885   56.817   12.731   65.236   7.0726 -8.418808 14.56336     ? 
1 1 1   19   23   21 o   66.848   6.7324   33.564   5.3080  ?    31.224   9.5340   34.615   6.3898   63.443   11.633   70.253   6.7811 -6.809479 13.46479     ? 
1 1 1   19   23   22 o   46.235   7.3570   17.215   4.8516  ?    7.5333   7.1064   25.667   6.6397   32.777   12.154   59.693   8.2928 -26.91517 14.71394     ? 
1 1 1   19   23   23 o   39.681   8.4041   12.949   4.7563  ?    9.7265   8.8602   14.254   5.6375   36.250   13.546   43.112   9.9510 -6.861988 16.80814     ? 
1 1 1   19   23   24 o   27.117   8.0436   2.3167   4.8090  ?    0.5360   6.0723   5.3125   7.8761   23.654   10.279   30.580   12.375 -6.925362 16.08721     ? 
1 1 1   19   23   25 o   27.268   7.6080   4.3106   4.1399  ?    2.8985   6.1415   5.4866   5.6046   25.977   10.765   28.558   10.754 -2.581095 15.21600     ? 
1 1 1   19   23   26 o   59.826   7.8288   30.148   5.9891  ?    14.463   8.6281   44.732   8.3199   41.135   13.519   78.518   7.9000 -37.38311 15.65763     ? 
1 1 1   19   23   27 o   27.760   7.8791   4.5434   4.4962  ?    3.2437   6.7983   5.5540   5.9945   26.844   11.242   28.675   11.043 -1.830889 15.75825     ? 
1 1 1   19   23   28 o   59.168   8.0848   30.589   6.2415  ?    16.515   8.9018   44.198   8.7536   41.938   13.729   76.398   8.5425 -34.45935 16.16956     ? 
1 1 1   19   24    0 o   60.800   18.673   32.807   13.316  ?    32.807   13.316   0.0000   0.0000   60.800   18.673   60.800   18.673 0.000000 0.000000     ? 
1 1 1   19   24    1 o   32.626   9.8181   2.2414   7.5422  ?    0.9467   10.929   3.4185   10.421   31.999   13.848   33.253   13.922 -1.254551 19.63622     ? 
1 1 1   19   24    2 o   46.430   9.0913   15.634   4.9830  ?    15.402   5.5244   16.644   11.542   46.064   9.2622   46.796   15.647 -0.7314911 18.18264     ? 
1 1 1   19   24    3 o   93.044   6.2672   60.791   7.8056  ?    57.089   11.115   64.392   10.964   90.090   9.1985   95.999   8.5147 -5.909142 12.53446     ? 
1 1 1   19   24    4 o   77.608   8.0382   45.720   7.7189  ?    33.648   11.676   55.090   10.287   66.472   13.556   88.745   8.6425 -22.27253 16.07632     ? 
1 1 1   19   24    5 o  165.855   5.7308  191.487   12.746  ?   190.942   18.213  192.009   17.842  165.551   8.2023  166.160   8.0057 -0.6090393 11.46164     ? 
1 1 1   19   24    6 o   54.625   8.1977   21.951   5.7782  ?    19.883   7.6208   24.748   8.8622   51.691   11.306   57.559   11.873 -5.867962 16.39533     ? 
1 1 1   19   24    7 o  111.533   6.3792   85.914   9.4581  ?    73.857   12.479  102.189   14.498  102.466   9.0799  120.600   8.9629 -18.13345 12.75845     ? 
1 1 1   19   24    8 o   66.604   10.450   36.080   7.7756  ?    37.562   8.7453   30.487   16.990   73.080   8.9217   60.127   18.900 12.95290 20.89961     ? 
1 1 1   19   24    9 o   51.711   8.3557   21.063   5.8787  ?    26.924   7.7340   13.043   9.0471   61.644   9.3539   41.779   13.848 19.86417 16.71145     ? 
1 1 1   19   24   10 o   78.488   7.0395   43.471   7.2931  ?    40.685   9.3963   47.692   11.566   75.709   9.2531   81.267   10.611 -5.557449 14.07893     ? 
1 1 1   19   24   11 o   35.976   8.8071   7.4800   5.5409  ?    1.7358   7.2809   15.385   8.5412   27.400   11.562   44.552   13.288 -17.15179 17.61430     ? 
1 1 1   19   24   12 o   81.170   7.2298   46.461   7.7772  ?    38.866   10.177   57.123   12.058   73.309   10.350   89.031   10.097 -15.72206 14.45956     ? 
1 1 1   19   24   13 o   21.266   6.8661  -3.0707   4.3168  ?   -2.7422   5.6949  -3.5144   6.6185   20.640   9.3891   21.892   10.021 -1.251226 13.73221     ? 
1 1 1   19   24   14 o   50.896   9.1508   19.757   6.2160  ?    16.808   8.1249   23.919   9.6527   46.508   12.677   55.284   13.200 -8.776104 18.30153     ? 
1 1 1   19   24   15 o   37.426   8.4682   9.4216   5.6824  ?    17.452   7.6336  -0.5585   8.5100   47.638   11.963   27.213   11.988 20.42518 16.93641     ? 
1 1 1   19   24   16 o   42.564   9.2765   14.206   5.8996  ?    16.311   7.8182   11.422   8.9908   45.821   12.413   39.306   13.789 6.514629 18.55295     ? 
1 1 1   19   24   17 o   20.776   6.6416  -2.5747   4.0311  ?   -5.2249   5.9003  -0.2550   5.5202   19.195   9.0138   22.356   9.7567 -3.161207 13.28315     ? 
1 1 1   19   24   18 o   22.044   7.1198  -2.7731   4.6360  ?  -12.5314   9.2204   0.5285   5.3633   21.388   10.367   22.700   9.7621 -1.311810 14.23969     ? 
1 1 1   19   24   19 o   23.145   6.5273   2.6578   2.3461  ?    1.5483   6.4755   2.8254   2.5171   25.427   10.825   20.863   7.2971 4.563625 13.05461     ? 
1 1 1   19   24   20 o   27.538   7.6344   4.0800   3.4436  ?    4.7965   7.9142   3.9127   3.8247   30.400   12.367   24.677   8.9547 5.722692 15.26882     ? 
1 1 1   19   24   21 o   64.073   7.6070   32.948   5.5517  ?    27.659   10.276   35.127   6.5973   57.684   13.518   70.462   6.9804 -12.77833 15.21391     ? 
1 1 1   19   24   22 o   69.674   7.2318   38.495   5.7442  ?    33.404   10.544   40.644   6.8501   63.651   12.794   75.696   6.7469 -12.04444 14.46361     ? 
1 1 1   19   24   23 o   31.888   7.8498   7.7424   4.1915  ?    5.6858   6.4064   9.2816   5.5424   29.475   11.398   34.301   10.797 -4.825813 15.69956     ? 
1 1 1   19   24   24 o   44.909   9.1280   16.303   5.6553  ?    21.403   9.3535   13.365   7.1001   49.670   13.628   40.148   12.147 9.521114 18.25603     ? 
1 1 1   19   24   25 o   60.772   9.0197   32.028   7.4047  ?    18.944   10.307   45.983   10.645   44.840   14.777   76.704   10.346 -31.86359 18.03931     ? 
1 1 1   19   24   26 o   24.374   7.7442  -2.7933   5.1121  ?   -7.4131   6.2778   6.2998   8.8076   17.953   8.6657   30.794   12.837 -12.84173 15.48842     ? 
1 1 1   19   25    0 o   52.265   19.361   26.650   12.596  ?    26.650   12.596   0.0000   0.0000   52.265   19.361   52.265   19.361 0.000000 0.000000     ? 
1 1 1   19   25    1 o  101.006   10.171   76.863   13.293  ?    72.441   16.594   84.786   22.210   98.575   12.550  103.438   16.008 -4.862785 20.34144     ? 
1 1 1   19   25    2 o  131.277   7.8510  125.588   13.784  ?   138.392   19.821  113.596   19.181  138.130   10.698  124.425   11.493 13.70571 15.70197     ? 
1 1 1   19   25    3 o   54.185   8.5672   16.417   5.3107  ?    11.136   5.9365   37.574   11.883   38.526   10.964   69.845   13.168 -31.31810 17.13445     ? 
1 1 1   19   25    4 o   82.305   6.9822   49.439   7.0558  ?    70.776   10.340   30.848   9.6520  100.612   7.6624   63.998   11.674 36.61410 13.96434     ? 
1 1 1   19   25    5 o   54.620   7.6603   22.428   5.4668  ?    17.650   7.8961   26.826   7.5762   47.864   12.248   61.375   9.2031 -13.51118 15.32061     ? 
1 1 1   19   25    6 o  123.322   6.1929  107.070   9.9344  ?   104.988   12.567  110.539   16.221  122.515   7.6473  124.129   9.7430 -1.614075 12.38581     ? 
1 1 1   19   25    7 o   97.751   7.3217   70.162   9.2958  ?    51.330   13.122   89.132   13.170   83.348   11.738  112.154   8.7550 -28.80556 14.64348     ? 
1 1 1   19   25    8 o  126.181   6.1988  113.327   10.157  ?   114.879   12.928  110.825   16.416  128.216   7.5172  124.146   9.8587 4.070137 12.39765     ? 
1 1 1   19   25    9 o   37.741   10.267   8.2058   6.3616  ?    6.9228   7.2265   12.624   13.410   32.894   12.245   42.589   16.484 -9.694515 20.53461     ? 
1 1 1   19   25   10 o   35.079   9.1987   8.1507   5.7828  ?    9.3322   7.8324   6.7349   8.5741   36.308   12.857   33.850   13.159 2.457718 18.39742     ? 
1 1 1   19   25   11 o   75.219   8.0470   43.250   7.5967  ?    49.376   10.057   35.111   11.592   83.285   9.0031   67.152   13.340 16.13276 16.09409     ? 
1 1 1   19   25   12 o   85.757   6.9442   52.580   7.9283  ?    49.352   10.479   56.902   12.125   82.947   9.4185   88.566   10.207 -5.618538 13.88845     ? 
1 1 1   19   25   13 o   44.822   9.3157   15.239   6.6754  ?    24.953   9.4807   5.6880   9.4007   56.331   12.834   33.313   13.506 23.01801 18.63131     ? 
1 1 1   19   25   14 o  124.859   6.5183  112.581   10.684  ?   111.227   13.762  114.634   16.948  124.869   8.2170  124.849   10.121 0.1943207E-01 13.03651     ? 
1 1 1   19   25   15 f   37.463   8.8321   10.126   5.8600  ?    17.260   8.0574   2.1163   8.5382   46.177   12.640   28.749   12.339 17.42776 17.66412     ? 
1 1 1   19   25   16 o   39.144   9.2753   12.173   5.7522  ?    10.613   7.9502   13.886   8.3331   37.014   12.967   41.275   13.266 -4.260433 18.55061     ? 
1 1 1   19   25   17 o   38.900   9.1354   12.060   5.7859  ?    15.481   7.7970   7.8678   8.6316   43.657   12.609   34.143   13.222 9.513924 18.27079     ? 
1 1 1   19   25   18 o   72.895   9.6766   45.226   8.9498  ?    33.362   13.545   54.419   11.923   60.803   16.283   84.987   10.460 -24.18415 19.35314     ? 
1 1 1   19   25   19 o   67.924   8.6246   37.656   7.3535  ?    40.043   9.4043   33.902   11.797   73.176   9.5814   62.671   14.343 10.50466 17.24927     ? 
1 1 1   19   25   20 o   61.676   10.468   41.263   8.5964  ?    46.472   9.5238   18.357   19.971   79.155   8.9704   44.198   18.918 34.95651 20.93668     ? 
1 1 1   19   25   21 o   48.349   7.9260   20.281   4.7003  ?    14.499   9.3528   22.235   5.4368   41.014   14.082   55.683   7.2795 -14.66832 15.85192     ? 
1 1 1   19   25   22 o   61.243   7.6440   30.354   5.3508  ?    27.449   10.093   31.490   6.3107   56.278   13.536   66.208   7.1062 -9.930119 15.28807     ? 
1 1 1   19   25   23 o   20.813   6.6975   0.4782   2.8208  ?   -5.5236   9.1977   1.1014   2.9636   23.505   11.104   18.122   7.4914 5.383438 13.39494     ? 
1 1 1   19   25   24 o   21.154   6.7619  -1.1599   4.1402  ?   -3.6066   6.4004   0.6005   5.4290   20.309   9.4889   21.998   9.6361 -1.689413 13.52377     ? 
1 1 1   19   26    0 o  110.994   11.896   89.613   17.197  ?    89.613   17.197   0.0000   0.0000  110.994   11.896  110.994   11.896 0.000000 0.000000     ? 
1 1 1   19   26    1 o   46.148   10.551   15.774   8.2958  ?    26.532   11.721   4.9747   11.743   57.095   15.080   35.201   14.760 21.89430 21.10171     ? 
1 1 1   19   26    2 o   36.900   10.456   7.6799   7.9005  ?    5.9417   11.444   9.2625   10.920   35.671   14.732   38.129   14.843 -2.458328 20.91228     ? 
1 1 1   19   26    3 o   59.472   11.968   27.253   9.8262  ?    42.432   16.770   19.317   12.126   70.272   17.779   48.672   16.027 21.60023 23.93670     ? 
1 1 1   19   26    4 o   53.823   7.3739   21.359   5.1739  ?    30.351   7.6347   13.723   7.0358   65.382   8.7059   42.264   11.904 23.11807 14.74781     ? 
1 1 1   19   26    5 o   84.625   6.4026   51.080   7.1982  ?    60.455   10.419   42.519   9.9563   92.404   8.4064   76.846   9.6594 15.55746 12.80518     ? 
1 1 1   19   26    6 o   41.300   7.9937   13.170   4.7479  ?    8.5686   6.8881   17.335   6.5535   34.638   12.074   47.963   10.480 -13.32526 15.98748     ? 
1 1 1   19   26    7 o   52.488   7.3239   20.915   5.0518  ?    11.535   7.0116   31.040   7.2848   38.803   12.132   66.173   8.2075 -27.36979 14.64776     ? 
1 1 1   19   26    8 o   77.717   10.804   53.012   10.199  ?    39.376   17.590   59.917   12.518   65.159   18.974   90.276   10.338 -25.11712 21.60721     ? 
1 1 1   19   26    9 o   43.562   10.372   16.439   7.9089  ?    21.379   9.1517   1.8662   15.719   51.350   13.211   35.774   15.994 15.57526 20.74469     ? 
1 1 1   19   26   10 o   83.852   7.3560   52.519   8.1615  ?    53.345   10.791   51.414   12.476   85.378   9.4228   82.325   11.298 3.052338 14.71196     ? 
1 1 1   19   26   11 o  110.508   6.6445   88.897   9.6944  ?    85.480   12.563   93.928   15.243  108.661   8.6195  112.355   10.115 -3.694153 13.28909     ? 
1 1 1   19   26   12 o   70.133   7.7665   36.563   7.0098  ?    28.502   9.1979   47.733   10.827   60.153   11.822   80.112   10.076 -19.95934 15.53297     ? 
1 1 1   19   26   13 o   26.041   7.7942   1.1782   4.9344  ?    4.9000   6.6290  -3.4460   7.3892   29.195   11.505   22.888   10.518 6.307404 15.58830     ? 
1 1 1   19   26   14 o   74.958   7.4773   40.798   7.3756  ?    33.381   9.4335   52.464   11.830   66.522   10.573   83.394   10.576 -16.87156 14.95456     ? 
1 1 1   19   26   15 o   69.272   8.0239   37.848   6.9912  ?    39.423   8.9575   35.393   11.183   73.083   9.1378   65.461   13.192 7.622429 16.04782     ? 
1 1 1   19   26   16 o   73.340   7.7598   41.360   7.4428  ?    40.202   9.5098   43.191   11.957   73.107   9.6980   73.573   12.116 -0.4654388 15.51966     ? 
1 1 1   19   26   17 o   29.821   8.3635   4.9556   4.9234  ?    2.7489   6.3118   8.3848   7.8683   26.032   10.861   33.611   12.721 -7.578865 16.72709     ? 
1 1 1   19   26   18 o   68.040   9.9608   39.122   8.7625  ?    47.884   13.294   32.391   11.652   75.330   13.661   60.751   14.500 14.57839 19.92159     ? 
1 1 1   19   26   19 o   40.347   9.1263   14.180   5.7006  ?    16.224   7.2822   10.945   9.1609   44.074   11.997   36.619   13.756 7.455612 18.25259     ? 
1 1 1   19   26   20 o   52.454   11.196   27.039   7.8216  ?    26.625   8.7014   28.782   17.850   56.259   11.903   48.648   18.966 7.610546 22.39118     ? 
1 1 1   19   26   21 o   58.706   9.8401   32.057   7.7024  ?    26.748   10.926   37.301   10.860   52.300   14.871   65.112   12.891 -12.81281 19.68026     ? 
1 1 1   19   27    0 o   14.377   10.299 -13.1541   9.2506  ?    0.0000   0.0000 -13.1541   9.2506   14.377   10.299   14.377   10.299 -0.000000 0.000000     ? 
1 1 1   19   27    1 o   36.424   9.8634   6.6314   7.6386  ?    17.937   10.921  -4.1952   10.688   45.658   15.219   27.190   12.551 18.46883 19.72673     ? 
1 1 1   19   27    2 o   40.864   11.011   12.870   8.9233  ?    18.822   11.622   4.3220   13.928   46.452   15.700   35.275   15.443 11.17737 22.02217     ? 
1 1 1   19   27    3 o   36.484   10.360   7.8791   8.4350  ?   -3.4247   13.913   14.448   10.606   31.128   14.351   41.841   14.946 -10.71302 20.72087     ? 
1 1 1   19   27    4 o   52.409   11.262   24.562   9.0312  ?    16.683   12.997   31.918   12.558   44.191   16.427   60.626   15.410 -16.43543 22.52418     ? 
1 1 1   19   27    5 o   90.643   6.3442   59.870   7.7090  ?    59.225   11.041   60.483   10.769   90.028   9.1431   91.257   8.7977 -1.229271 12.68843     ? 
1 1 1   19   27    6 o   73.791   7.9307   42.641   7.3844  ?    35.981   11.259   47.670   9.7822   66.733   13.046   80.850   9.0206 -14.11720 15.86130     ? 
1 1 1   19   27    7 o   84.504   7.2898   53.459   8.2305  ?    54.174   11.231   52.629   12.097   85.545   9.7879   83.462   10.806 2.082741 14.57960     ? 
1 1 1   19   27    8 f   76.058   9.1262   45.600   8.8834  ?    49.398   14.289   43.208   11.342   76.932   14.376   75.184   11.247 1.748535 18.25244     ? 
1 1 1   19   27    9 o   88.554   6.8194   58.464   7.8842  ?    59.724   10.170   56.567   12.482   90.822   8.3482   86.285   10.785 4.536438 13.63873     ? 
1 1 1   19   27   10 o   80.895   10.619   52.454   8.9632  ?    50.001   9.9960   62.517   20.248   82.361   9.0486   79.429   19.214 2.931602 21.23846     ? 
1 1 1   19   27   11 o   51.255   7.8669   19.149   5.6757  ?    8.3646   7.2755   35.917   9.0718   33.427   12.317   69.083   9.7903 -35.65532 15.73388     ? 
1 1 1   19   27   12 o   91.185   6.8704   61.198   8.1960  ?    56.209   10.351   69.580   13.418   87.176   8.8528   95.194   10.509 -8.017784 13.74071     ? 
1 1 1   19   27   13 o   32.496   8.7140   7.3396   5.2237  ?    5.3863   6.9538   9.8697   7.9140   29.596   11.745   35.396   12.875 -5.800280 17.42796     ? 
1 1 1   19   27   14 o   46.780   9.3621   18.865   6.1247  ?    19.729   7.9650   17.614   9.5803   48.842   12.195   44.718   14.208 4.124630 18.72428     ? 
1 1 1   19   27   15 f   91.596   6.9729   63.385   8.3390  ?    62.078   10.639   65.468   13.429   91.614   8.6577   91.577   10.933 0.3710175E-01 13.94571     ? 
1 1 1   19   27   16 o   35.471   8.7669   8.9360   5.3350  ?    3.9001   6.8401   16.758   8.5247   27.493   11.375   43.450   13.344 -15.95653 17.53375     ? 
1 1 1   19   27   17 o   71.816   8.3563   42.623   7.5831  ?    41.588   9.6055   44.335   12.354   72.972   9.8139   70.660   13.528 2.312256 16.71259     ? 
1 1 1   19   27   18 o   39.170   10.396   14.901   7.5569  ?    11.510   11.315   17.631   10.154   36.057   14.742   42.284   14.663 -6.226650 20.79245     ? 
1 1 1   19   28    0 o   20.682   13.828  -1.1460   10.581  ?    0.0000   0.0000  -1.1460   10.581   20.682   13.828   20.682   13.828 -0.000000 0.000000     ? 
1 1 1   19   28    1 f   62.159   11.603   36.357   9.9636  ?    29.852   14.030   42.974   14.152   55.247   17.144   69.072   15.639 -13.82510 23.20527     ? 
1 1 1   19   28    2 o   95.201   9.2408   74.325   11.745  ?    67.114   16.528   81.679   16.693   89.601   13.753  100.800   12.346 -11.19906 18.48163     ? 
1 1 1   19   28    3 o   58.477   11.762   32.682   9.7915  ?    38.031   13.922   27.447   13.773   64.042   16.197   52.912   17.060 11.13074 23.52406     ? 
1 1 1   19   28    4 o   61.392   11.671   35.576   9.8337  ?    38.003   14.034   33.235   13.783   63.806   16.330   58.979   16.679 4.826729 23.34196     ? 
1 1 1   19   28    5 o   37.989   8.9290   11.910   5.3116  ?    11.738   7.8410   12.056   7.2208   37.731   12.895   38.247   12.355 -0.5158997 17.85804     ? 
1 1 1   19   28    6 o   37.613   8.2079   11.563   4.7948  ?    7.2297   7.1224   15.154   6.4841   31.865   12.093   43.362   11.101 -11.49777 16.41575     ? 
1 1 1   19   28    7 o   25.275   7.0050   1.6924   3.7386  ?    7.7480   5.8211  -2.5592   4.8776   31.950   11.101   18.600   8.5465 13.35083 14.01004     ? 
1 1 1   19   28    8 o   38.486   9.5317   11.766   5.9869  ?    15.731   9.5797   9.2251   7.6689   42.420   14.254   34.551   12.658 7.869370 19.06339     ? 
1 1 1   19   28    9 o   66.835   8.9606   37.566   7.7053  ?    29.195   11.356   44.710   10.490   57.192   14.718   76.478   10.226 -19.28680 17.92120     ? 
1 1 1   19   28   10 o   47.670   10.697   20.498   6.8700  ?    20.392   7.5669   20.996   16.389   49.962   11.526   45.378   18.024 4.583466 21.39470     ? 
1 1 1   19   28   11 o   36.802   8.9351   11.459   5.5228  ?    14.283   7.3281   7.7471   8.4026   40.902   12.333   32.701   12.932 8.200771 17.87022     ? 
1 1 1   19   28   12 o   78.324   8.0995   49.897   8.4731  ?    49.088   11.464   50.870   12.579   78.255   10.922   78.393   11.963 -0.1383820 16.19891     ? 
1 1 1   19   28   13 o   83.530   7.7028   55.679   8.5247  ?    45.543   11.425   68.412   12.805   74.298   11.464   92.762   10.291 -18.46367 15.40557     ? 
1 1 1   19   28   14 o   64.075   9.7656   37.294   8.1088  ?    35.194   10.872   39.926   12.173   62.561   13.363   65.589   14.244 -3.028362 19.53111     ? 
1 1 1   19   29    0 o   54.859   20.205   32.625   13.760  ?    32.625   13.760   0.0000   0.0000   54.859   20.205   54.859   20.205 0.000000 0.000000     ? 
1 1 1   19   29    1 o   60.845   11.284   37.251   10.151  ?    22.159   14.277   52.678   14.435   45.519   17.159   76.170   14.661 -30.65079 22.56893     ? 
1 1 1   19   29    2 o   56.584   13.261   36.002   11.434  ?    41.583   19.116   32.892   14.268   57.506   20.110   55.661   17.291 1.845497 26.52150     ? 
1 1 1   19   29    3 o   33.978   10.411   5.8393   9.5253  ?    14.142   12.234  -6.9421   15.179   38.968   15.543   28.988   13.856 9.980017 20.82225     ? 
1 1 1   19   29    4 o   43.220   10.338   15.250   8.9308  ?   -2.6601   12.601   33.324   12.659   28.448   13.299   57.992   15.831 -29.54471 20.67546     ? 
1 1 1   19   29    5 o   42.282   11.444   18.585   9.0680  ?    18.421   12.782   18.752   12.866   42.150   16.152   42.414   16.216 -0.2641373 22.88740     ? 
1 1 1   19   29    6 o   54.246   8.8611   25.670   6.3274  ?    29.222   9.2466   22.543   8.6771   58.230   12.228   50.262   12.828 7.968155 17.72228     ? 
1 1 1   19   29    7 o   61.180   8.6693   33.894   6.8050  ?    23.812   10.517   41.155   8.9253   49.267   14.756   73.094   9.1037 -23.82757 17.33869     ? 
1 1 1   20    0    0 o   47.733   14.534   21.597   9.5926  ?    25.589   14.359   18.381   12.891   52.285   21.029   43.181   20.067 -0.000000 0.000000     ? 
1 1 1   20    0    1 o   52.861   11.066   23.456   6.9710  ?    28.844   9.9533   18.269   9.7662   61.226   13.903   44.496   17.221 -0.000000 0.000000     ? 
1 1 1   20    0    2 o   22.992   9.3792   2.0766   5.8278  ?    8.5536   6.9871 -12.7296   10.564   29.331   14.617   16.652   11.757 -0.000000 0.000000     ? 
1 1 1   20    0    3 o   66.773   11.113   31.860   7.8691  ?    41.151   15.302   28.519   9.1754   71.950   18.340   61.596   12.554 0.000000 0.000000     ? 
1 1 1   20    0    4 o  161.427   8.2379  176.214   16.716  ?   185.407   28.844  171.564   20.512  164.098   13.306  158.756   9.7161 0.000000 0.000000     ? 
1 1 1   20    0    5 o  245.186   7.9637  415.619   22.578  ?   423.859   26.252  392.200   44.256  250.707   7.8239  239.666   13.873 -0.000000 0.000000     ? 
1 1 1   20    0    6 f   93.882   9.7817   63.832   9.7542  ?    61.945   19.007   64.507   11.365   91.073   17.402   96.691   8.9386 0.000000 0.000000     ? 
1 1 1   20    0    7 o   88.642   10.455   59.963   9.3660  ?    62.812   10.935   52.116   18.149   95.445   8.7079   81.839   19.009 -0.000000 0.000000     ? 
1 1 1   20    0    8 o  202.508   7.8214  279.748   18.313  ?   277.600   36.233  280.485   21.223  201.243   13.565  203.772   7.7909 0.000000 0.000000     ? 
1 1 1   20    0    9 o  227.741   7.9167  356.338   20.780  ?   344.545   41.133  360.380   24.078  224.399   13.785  231.083   7.7885 0.000000 0.000000     ? 
1 1 1   20    0   10 o  415.157   8.8754  1183.43   42.706  ?   1199.54   49.531  1136.76   84.303  421.853   8.7622  408.462   15.438 -0.000000 0.000000     ? 
1 1 1   20    0   11 o  220.588   7.9606  334.481   20.222  ?   338.113   23.428  323.865   40.051  223.778   7.8269  217.398   13.864 -0.000000 0.000000     ? 
1 1 1   20    0   12 o  235.404   7.9107  378.167   21.577  ?   379.772   25.014  373.499   42.648  237.178   7.8827  233.630   13.718 -0.000000 0.000000     ? 
1 1 1   20    0   13 o  166.526   7.8603  187.119   15.199  ?   184.335   17.618  195.220   30.055  164.906   8.0084  168.145   13.528 -0.000000 0.000000     ? 
1 1 1   20    0   14 f  460.785   9.1535  1443.04   48.960  ?   1438.97   97.392  1444.42   56.637  458.922   15.865  462.649   9.1350 0.000000 0.000000     ? 
1 1 1   20    0   15 o   68.656   12.054   38.384   8.3701  ?    35.218   16.603   39.462   9.6918   62.855   21.817   74.458   10.259 0.000000 0.000000     ? 
1 1 1   20    0   16 o  113.682   9.4491   88.103   12.966  ?    82.925   15.603   99.659   23.311  109.195   10.902  118.168   15.437 -0.000000 0.000000     ? 
1 1 1   20    0   17 o  158.218   8.9610  174.549   17.308  ?   168.567   30.583  177.368   20.993  155.231   15.011  161.204   9.7918 0.000000 0.000000     ? 
1 1 1   20    0   18 o  106.459   8.0913   79.717   11.002  ?    94.603   15.731   65.466   15.392  117.011   10.202   95.908   12.562 0.000000 0.000000     ? 
1 1 1   20    0   19 o  272.362   10.056  510.003   36.470  ?   497.046   52.290  522.277   50.891  268.790   14.602  275.935   13.829 -0.000000 0.000000     ? 
1 1 1   20    0   20 o  118.823   10.275  102.614   14.169  ?   106.464   17.214   94.522   24.953  124.105   10.515  113.542   17.657 0.000000 0.000000     ? 
1 1 1   20    0   21 o   20.266   9.3421  -1.0903   6.2463  ?   -3.7006   8.8338   1.5197   8.8333   18.439   12.421   22.092   13.958 -0.000000 0.000000     ? 
1 1 1   20    0   22 o   75.032   10.717   44.920   8.9733  ?    30.255   13.037   58.123   12.370   59.230   18.674   90.833   10.521 0.000000 0.000000     ? 
1 1 1   20    0   23 o  239.044   8.4431  389.193   25.494  ?   383.066   31.304  401.259   43.932  237.104   9.8821  240.984   13.693 -0.000000 0.000000     ? 
1 1 1   20    0   24 o   77.312   11.873   44.531   10.300  ?    52.382   17.928   40.663   12.583   81.314   18.900   73.310   14.375 0.000000 0.000000     ? 
1 1 1   20    0   25 o   61.549   11.149   32.799   8.3584  ?    17.099   11.821   48.500   11.821   40.907   19.200   82.191   11.337 0.000000 0.000000     ? 
1 1 1   20    0   26 o   27.031   11.069   5.6841   7.0158  ?   -0.5611   11.074   9.8713   9.0676   22.843   14.886   31.219   16.387 -0.000000 0.000000     ? 
1 1 1   20    0   27 o   14.021   7.0456 -10.8101   5.3385  ?   -4.8191   8.0842 -15.4429   7.1090   16.744   11.446   11.298   8.2190 -0.000000 0.000000     ? 
1 1 1   20    0   28 o   92.186   9.1804   62.440   10.350  ?    71.795   14.298   52.139   15.003  100.916   10.884   83.456   14.788 -0.000000 0.000000     ? 
1 1 1   20    0   29 o   26.049   10.927   5.3250   6.7213  ?    3.0075   10.125   7.1511   8.9874   24.440   15.227   27.657   15.677 0.000000 0.000000     ? 
1 1 1   20    0   30 o   20.273   9.1306  -2.9196   6.3200  ?    6.0138   8.3574 -14.8516   9.6588   25.850   14.922   14.695   10.526 -0.000000 0.000000     ? 
1 1 1   20    0   31 o  134.888   7.5846  127.679   13.471  ?   134.619   18.690  120.174   19.435  139.077   10.143  130.699   11.279 -0.000000 0.000000     ? 
1 1 1   20    0   32 o   32.312   12.068   10.305   7.0530  ?    14.463   10.785   7.1985   9.3227   36.979   18.206   27.645   15.847 0.000000 0.000000     ? 
1 1 1   20    0   33 o   29.719   12.150   5.6186   7.6816  ?    0.7247   9.3761   15.610   13.397   21.635   13.949   37.803   19.898 -0.000000 0.000000     ? 
1 1 1   20    0   34 o   30.112   13.340   3.5960   8.8520  ?    15.170   19.830   0.7156   9.8923   38.154   22.546   22.070   14.266 0.000000 0.000000     ? 
1 1 1   20    0   35 f   51.173   14.604   26.780   9.7999  ?    24.935   16.474   27.791   12.192   47.284   22.613   55.062   18.487 0.000000 0.000000     ? 
1 1 1   20    0   36 o   29.795   12.622   7.9887   8.7664  ?    8.9400   10.669   6.0120   15.379   29.770   16.999   29.820   18.662 0.000000 0.000000     ? 
1 1 1   20    0   37 o   37.155   12.574   14.615   8.1705  ?    21.678   11.169   6.4821   11.984   46.399   18.526   27.911   17.007 0.000000 0.000000     ? 
1 1 1   20    0   38 o   46.358   17.877   22.237   16.066  ?    9.9779   20.123   43.785   26.680   34.174   21.369   58.543   28.666 0.000000 0.000000     ? 
1 1 1   20    0   39 o   14.016   7.0736 -11.3036   5.9038  ?  -10.4979   8.6594 -12.0034   8.0701   14.641   10.394   13.391   9.5967 -0.000000 0.000000     ? 
1 1 1   20    0   40 o   41.835   13.338   20.385   9.1596  ?    11.284   14.311   26.701   11.921   31.892   19.009   51.778   18.716 0.000000 0.000000     ? 
1 1 1   20    0   41 f   25.485   11.082   4.2464   8.1484  ?   -6.5283   13.430   10.523   10.251   20.804   14.357   30.166   16.885 0.000000 0.000000     ? 
1 1 1   20    0   42 o   19.396   9.2494  -4.7777   6.8801  ?  -11.2703   9.0358   4.1801   10.613   14.615   10.419   24.177   15.286 -0.000000 0.000000     ? 
1 1 1   20    0   43 o   21.362   10.216  -1.6489   8.5438  ?   -1.9488   13.026  -1.4225   11.319   21.894   14.845   20.830   14.040 -0.000000 0.000000     ? 
1 1 1   20    1    0 o   39.624   11.352   14.270   6.3399  ?    20.712   9.4569   9.0110   8.5444   48.949   16.200   30.299   15.906 -0.000000 0.000000     ? 
1 1 1   20    1    1 o  159.538   4.7258  171.322   10.110  ?   175.307   14.290  167.329   14.307  161.402   6.6007  157.673   6.7648 3.728882 9.451555     ? 
1 1 1   20    1    2 o  140.770   4.8782  133.551   9.1780  ?   147.924   13.082  119.618   12.880  148.261   6.5782  133.278   7.2050 14.98360 9.756327     ? 
1 1 1   20    1    3 o  233.292   4.7631  366.361   14.903  ?   360.726   21.075  371.998   21.078  231.490   6.7874  235.093   6.6844 -3.602203 9.526278     ? 
1 1 1   20    1    4 o  175.947   5.4231  208.638   12.794  ?   201.517   18.024  215.870   18.163  172.910   7.7717  178.985   7.5658 -6.075043 10.84623     ? 
1 1 1   20    1    5 o   73.119   5.7787   36.057   5.6665  ?    37.014   8.0652   35.123   7.9630   74.081   8.1168   72.158   8.2275 1.922623 11.55748     ? 
1 1 1   20    1    6 o   27.603   7.4240   2.5845   4.1050  ?   -1.7813   5.8705   6.7617   5.7423   22.505   9.9335   32.701   11.036 -10.19574 14.84792     ? 
1 1 1   20    1    7 o  230.051   5.1039  356.179   15.610  ?   360.079   23.764  353.219   20.702  231.087   7.6668  229.016   6.7395 2.071457 10.20789     ? 
1 1 1   20    1    8 o  102.004   5.1878   70.301   7.0796  ?    65.324   10.096   75.115   9.9298   98.421   7.6481  105.586   7.0115 -7.164482 10.37565     ? 
1 1 1   20    1    9 o   76.213   5.7879   39.516   5.8581  ?    33.505   8.3478   45.348   8.2228   70.417   8.8384   82.010   7.4753 -11.59349 11.57572     ? 
1 1 1   20    1   10 o  140.579   4.8377  133.206   9.1177  ?   129.182   12.935  137.179   12.854  138.456   6.9653  142.702   6.7155 -4.245361 9.675439     ? 
1 1 1   20    1   11 o  219.702   4.7626  325.210   14.034  ?   328.577   19.913  321.886   19.782  220.834   6.7228  218.570   6.7477 2.263809 9.525141     ? 
1 1 1   20    1   12 f  201.016   5.1366  273.735   13.714  ?   281.847   18.322  263.400   20.680  204.507   6.6794  197.527   7.8055 6.980148 10.27326     ? 
1 1 1   20    1   13 o   95.004   5.6633   60.687   7.1824  ?    58.135   9.6202   63.902   10.796   92.782   7.7303   97.226   8.2786 -4.443924 11.32669     ? 
1 1 1   20    1   14 o  229.427   5.1760  354.717   15.782  ?   351.005   20.897  359.645   24.076  228.128   6.8295  230.725   7.7796 -2.596832 10.35201     ? 
1 1 1   20    1   15 o   68.975   7.1067   30.727   6.3804  ?    26.096   7.9353   39.195   10.731   62.027   9.5380   75.923   10.538 -13.89603 14.21337     ? 
1 1 1   20    1   16 o  234.919   5.2397  373.318   16.329  ?   376.527   21.608  369.046   24.931  236.226   6.8198  233.611   7.9566 2.614410 10.47935     ? 
1 1 1   20    1   17 o  150.022   5.3994  153.271   10.686  ?   145.814   16.458  158.704   14.049  146.721   8.3631  153.322   6.8317 -6.600220 10.79880     ? 
1 1 1   20    1   18 o   98.190   7.8139   73.695   8.8718  ?    48.453   15.621   85.713   10.779   83.767   13.903  112.613   7.1361 -28.84615 15.62781     ? 
1 1 1   20    1   19 o  197.572   6.3709  267.632   16.367  ?   254.968   26.270  275.666   20.924  193.379   10.128  201.766   7.7315 -8.386795 12.74182     ? 
1 1 1   20    1   20 o  167.156   5.3779  189.244   11.897  ?   189.035   15.603  189.535   18.387  167.182   6.9580  167.129   8.2022 0.5268860E-01 10.75589     ? 
1 1 1   20    1   21 o   26.905   7.9427   0.1342   5.1373  ?    4.6822   6.3218  -8.7093   8.8154   30.252   11.414   23.557   11.048 6.695181 15.88531     ? 
1 1 1   20    1   22 o   37.536   8.5037   9.3527   5.0640  ?    13.073   6.9548   5.1550   7.3881   42.845   11.750   32.227   12.296 10.61736 17.00733     ? 
1 1 1   20    1   23 o   65.838   7.4903   30.416   6.3893  ?    25.469   9.0342   35.366   9.0374   59.762   11.689   71.914   9.3692 -12.15187 14.98064     ? 
1 1 1   20    1   24 o  107.185   5.8202   77.737   8.2807  ?    82.454   12.806   74.348   10.856  109.856   8.6909  104.515   7.7438 5.341393 11.64038     ? 
1 1 1   20    1   25 o  114.906   6.4067   92.624   9.3195  ?    83.278   15.593   97.819   11.624  109.849   10.583  119.962   7.2244 -10.11266 12.81344     ? 
1 1 1   20    1   26 o   78.214   6.9612   42.474   7.1559  ?    32.578   10.011   52.810   10.232   68.593   10.881   87.835   8.6850 -19.24183 13.92244     ? 
1 1 1   20    1   27 o  117.494   5.6998   94.405   8.9306  ?    94.949   13.380   93.967   11.994  117.676   8.4767  117.313   7.6222 0.3635788 11.39963     ? 
1 1 1   20    1   28 o   33.841   7.9437   5.3329   5.3370  ?    14.262   6.9999  -7.0641   8.2480   44.416   11.617   23.267   10.838 21.14881 15.88749     ? 
1 1 1   20    1   29 o   59.672   7.2269   25.099   5.6384  ?    23.191   8.0624   26.926   7.8884   56.855   10.970   62.489   9.4116 -5.633450 14.45384     ? 
1 1 1   20    1   30 o   81.283   6.4791   45.655   7.0284  ?    46.540   10.517   44.941   9.4484   81.877   9.5762   80.690   8.7300 1.186378 12.95823     ? 
1 1 1   20    1   31 o   19.998   6.5530  -5.5042   4.3024  ?   -1.8819   5.9539  -9.4629   6.2242   22.196   9.8890   17.800   8.6009 4.395546 13.10598     ? 
1 1 1   20    1   32 o   31.823   7.9867   4.6122   4.9122  ?   -2.6327   6.9969   11.654   6.8980   23.621   10.608   40.024   11.943 -16.40262 15.97336     ? 
1 1 1   20    1   33 o   33.798   8.7148   6.8208   5.4723  ?    10.757   7.0786   0.9749   8.6269   38.525   12.210   29.071   12.438 9.454502 17.42957     ? 
1 1 1   20    1   34 o   77.032   7.1642   41.149   7.2959  ?    33.319   9.5445   52.154   11.316   68.314   10.416   85.750   9.8387 -17.43532 14.32834     ? 
1 1 1   20    1   35 o   45.656   8.0681   16.348   6.1140  ?    0.0650   9.8548   26.538   7.7956   29.978   13.061   61.335   9.4758 -31.35673 16.13618     ? 
1 1 1   20    1   36 o   37.945   9.4723   10.098   5.9546  ?    9.5109   9.4019   10.490   7.6946   37.823   13.989   38.067   12.775 -0.2447357 18.94460     ? 
1 1 1   20    1   37 o   43.904   9.3051   13.460   6.4790  ?    5.1247   8.6562   24.077   9.7699   32.344   13.014   55.465   13.304 -23.12149 18.61014     ? 
1 1 1   20    1   38 o   75.939   7.0125   41.646   7.1159  ?    38.213   10.143   44.974   9.9854   72.576   10.420   79.302   9.3877 -6.725723 14.02495     ? 
1 1 1   20    1   39 o   39.828   9.3361   12.168   5.8387  ?    14.655   8.5899   10.032   7.9603   42.859   13.433   36.796   12.969 6.062904 18.67221     ? 
1 1 1   20    1   40 o   44.190   9.4162   16.033   6.0156  ?    15.377   8.0782   16.850   9.0132   43.392   12.918   44.988   13.703 -1.596012 18.83238     ? 
1 1 1   20    1   41 o   26.165   7.9679  -0.7574   5.4081  ?   -6.9191   7.4041   6.2899   7.9183   20.707   9.8352   31.622   12.539 -10.91541 15.93579     ? 
1 1 1   20    1   42 o   61.292   9.6199   31.298   7.5016  ?    35.014   12.347   29.123   9.4449   62.885   14.871   59.700   12.207 3.185421 19.23973     ? 
1 1 1   20    1   43 o   56.237   9.0509   27.339   6.6736  ?    27.361   9.4661   27.317   9.4100   56.224   12.835   56.250   12.765 -0.2597046E-01 18.10174     ? 
1 1 1   20    2    0 o  334.786   7.0975  756.474   31.800  ?   775.873   45.426  737.829   44.533  339.012   10.010  330.561   10.065 -0.000000 0.000000     ? 
1 1 1   20    2    1 o   88.628   5.3812   52.932   6.3808  ?    57.987   9.1231   48.092   8.9277   92.785   7.3306   84.470   7.8797 8.314690 10.76234     ? 
1 1 1   20    2    2 o   76.220   5.8940   39.363   5.9316  ?    48.433   8.5382   30.902   8.2465   84.787   7.5078   67.653   9.0878 17.13426 11.78791     ? 
1 1 1   20    2    3 o  201.621   4.7361  273.635   12.808  ?   274.923   18.182  272.365   18.045  202.091   6.7075  201.150   6.6881 0.9402313 9.472145     ? 
1 1 1   20    2    4 o  283.081   5.5925  540.312   21.234  ?   539.024   30.100  541.586   29.959  282.740   7.9369  283.422   7.8809 -0.6818237 11.18490     ? 
1 1 1   20    2    5 o  171.169   4.7656  197.454   10.927  ?   185.756   15.453  209.152   15.453  166.074   6.9372  176.265   6.5361 -10.19041 9.531268     ? 
1 1 1   20    2    6 o  180.784   4.7556  220.084   11.527  ?   228.181   16.384  212.146   16.222  184.087   6.6356  177.482   6.8142 6.605087 9.511290     ? 
1 1 1   20    2    7 f  179.194   5.0905  216.567   12.119  ?   215.107   18.421  217.681   16.091  178.600   7.6897  179.788   6.6725 -1.187836 10.18110     ? 
1 1 1   20    2    8 o  111.266   5.0485   83.401   7.5306  ?    87.226   10.753   79.720   10.550  113.775   7.0460  108.756   7.2322 5.018867 10.09710     ? 
1 1 1   20    2    9 o  196.508   5.0622  259.388   13.260  ?   252.774   17.691  267.866   20.030  193.705   6.8091  199.310   7.4926 -5.604858 10.12433     ? 
1 1 1   20    2   10 o  118.677   5.3020   93.554   8.3740  ?   107.655   12.839   83.115   11.047  126.335   7.5768  111.019   7.4188 15.31609 10.60403     ? 
1 1 1   20    2   11 o  156.286   5.1356  164.844   10.681  ?   165.830   14.268  163.588   16.111  156.872   6.7811  155.699   7.7144 1.173508 10.27110     ? 
1 1 1   20    2   12 o   72.217   6.3943   35.579   6.1215  ?    33.118   9.1978   37.536   8.2018   69.900   9.8103   74.535   8.2040 -4.634819 12.78860     ? 
1 1 1   20    2   13 o  342.917   5.8538  794.999   26.924  ?   792.739   37.954  797.289   38.201  342.432   8.2634  343.403   8.2937 -0.9712219 11.70765     ? 
1 1 1   20    2   14 o  106.619   5.6358   77.322   7.9702  ?    80.609   10.651   73.140   12.015  109.280   7.2666  103.959   8.6164 5.321487 11.27151     ? 
1 1 1   20    2   15 f  143.207   4.8752  138.360   9.3644  ?   139.045   13.284  137.684   13.203  143.559   6.8987  142.855   6.8906 0.7033081 9.750488     ? 
1 1 1   20    2   16 o  156.587   5.2192  165.106   10.878  ?   169.795   16.535  161.528   14.443  158.478   7.7786  154.695   6.9608 3.783035 10.43837     ? 
1 1 1   20    2   17 o   93.957   5.9662   59.462   7.4341  ?    62.114   11.508   57.563   9.7386   95.682   8.9674   92.232   7.8721 3.449722 11.93245     ? 
1 1 1   20    2   18 o  153.576   6.2494  161.796   11.903  ?   155.527   21.140  164.706   14.403  151.011   10.437  156.141   6.8772 -5.129562 12.49881     ? 
1 1 1   20    2   19 f   49.644   9.7020   17.374   6.5044  ?    18.057   10.790   16.984   8.1523   50.502   14.904   48.786   12.425 1.716248 19.40391     ? 
1 1 1   20    2   20 o   75.050   6.5007   38.420   6.5087  ?    39.133   8.8109   37.563   9.6564   75.882   8.6568   74.218   9.7002 1.663574 13.00130     ? 
1 1 1   20    2   21 o  111.452   5.7894   83.718   8.5405  ?    80.353   11.113   88.574   13.349  108.838   7.6123  114.067   8.7247 -5.229179 11.57872     ? 
1 1 1   20    2   22 o  209.107   5.3040  296.396   14.720  ?   294.357   19.431  299.141   22.549  208.439   6.9502  209.776   8.0140 -1.336975 10.60800     ? 
1 1 1   20    2   23 o   54.764   9.5759   21.723   6.9997  ?    23.243   10.014   20.271   9.7881   56.646   13.391   52.881   13.692 3.764961 19.15176     ? 
1 1 1   20    2   24 o  115.049   5.9907   90.354   9.2433  ?    88.336   12.989   92.424   13.157  113.738   8.5141  116.361   8.4299 -2.622475 11.98136     ? 
1 1 1   20    2   25 o  111.271   5.6469   83.887   8.3609  ?    80.476   11.055   88.446   12.780  108.735   7.5797  113.808   8.3724 -5.072937 11.29376     ? 
1 1 1   20    2   26 o  183.645   5.3151  229.798   12.978  ?   229.264   19.675  230.210   17.267  183.265   8.0041  184.024   6.9954 -0.7593842 10.63020     ? 
1 1 1   20    2   27 o   31.382   8.1091   5.2035   4.7019  ?    0.9796   6.8990   8.8674   6.4253   26.781   11.276   35.984   11.657 -9.203796 16.21830     ? 
1 1 1   20    2   28 o  137.875   5.4255  129.275   9.9911  ?   125.126   13.438  134.404   14.940  135.494   7.3944  140.256   7.9413 -4.761902 10.85091     ? 
1 1 1   20    2   29 o   60.567   7.9101   26.196   6.2000  ?    27.245   8.2137   24.807   9.4524   62.772   9.7555   58.362   12.454 4.409782 15.82022     ? 
1 1 1   20    2   30 o   44.262   8.3474   14.578   5.6661  ?    22.515   7.5919   4.5966   8.5132   55.937   10.504   32.587   12.976 23.34945 16.69486     ? 
1 1 1   20    2   31 o  124.565   5.8301  108.236   9.5830  ?   100.165   14.588  114.363   12.710  120.064   9.0586  129.065   7.3419 -9.000603 11.66029     ? 
1 1 1   20    2   32 o   51.305   9.0249   19.718   6.1756  ?    18.748   9.1727   20.522   8.3521   49.967   13.407   52.642   12.084 -2.674740 18.04971     ? 
1 1 1   20    2   33 o   46.756   9.1349   16.539   5.8658  ?    16.876   7.6069   16.045   9.2130   47.473   11.954   46.040   13.816 1.432995 18.26978     ? 
1 1 1   20    2   34 o   25.214   7.7989  -1.2733   5.1716  ?   -5.3096   7.6178   2.1773   7.0434   22.739   10.531   27.688   11.506 -4.948416 15.59778     ? 
1 1 1   20    2   35 o   32.793   9.4529   0.7453   6.0489  ?    12.417   11.929  -3.2942   7.0180   42.582   15.756   23.005   10.449 19.57752 18.90579     ? 
1 1 1   20    2   36 o   29.645   7.9395   0.5888   5.2307  ?   -8.8585   7.1306   11.595   7.6965   19.763   9.4599   39.527   12.754 -19.76438 15.87906     ? 
1 1 1   20    2   37 o   34.573   8.8667   6.7193   5.7164  ?    0.7820   7.8579   13.394   8.3314   27.353   11.790   41.793   13.247 -14.44007 17.73333     ? 
1 1 1   20    2   38 o   49.436   13.058   19.115   11.278  ?    16.522   14.101   23.717   18.789   46.170   17.121   52.701   19.720 -6.531208 26.11504     ? 
1 1 1   20    2   39 o   29.821   8.6484   3.7820   5.6078  ?    6.0500   7.7656   1.3104   8.1067   31.893   12.488   27.749   11.968 4.144258 17.29685     ? 
1 1 1   20    2   40 f   42.913   9.1655   15.026   5.7215  ?    14.474   8.0526   15.589   8.1309   42.156   12.973   43.670   12.951 -1.513733 18.33102     ? 
1 1 1   20    2   41 o   35.663   9.3891   9.4613   6.2080  ?    5.4871   8.9988   13.070   8.5754   31.656   13.068   39.670   13.485 -8.014269 18.77816     ? 
1 1 1   20    2   42 o   35.825   9.0826   9.1488   6.2774  ?    0.4196   9.2833   16.503   8.5208   27.756   12.359   43.894   13.313 -16.13761 18.16525     ? 
1 1 1   20    2   43 o   27.176   8.1382   1.5229   5.6267  ?   -6.0258   8.2771   8.0081   7.6720   22.048   10.451   32.304   12.478 -10.25585 16.27642     ? 
1 1 1   20    3    0 o  332.790   7.0929  747.648   31.589  ?   727.444   44.255  768.633   45.103  328.186   10.075  337.394   9.9864 0.000000 0.000000     ? 
1 1 1   20    3    1 o   68.557   5.9179   31.786   5.4192  ?    35.197   7.6779   28.399   7.6501   72.253   7.9225   64.862   8.7933 7.390755 11.83589     ? 
1 1 1   20    3    2 o  231.205   4.7547  359.875   14.744  ?   361.508   20.954  358.275   20.751  231.722   6.7417  230.688   6.7065 1.033844 9.509357     ? 
1 1 1   20    3    3 o  132.654   4.8753  118.438   8.6702  ?   123.863   12.408  113.261   12.120  135.626   6.8206  129.681   6.9681 5.945511 9.750637     ? 
1 1 1   20    3    4 o   45.604   8.4608   14.630   5.2379  ?    14.888   7.5388   14.390   7.2829   45.987   12.070   45.220   11.860 0.7671165 16.92169     ? 
1 1 1   20    3    5 o   58.866   6.7383   23.749   5.1872  ?    26.482   7.4667   21.199   7.2116   62.613   8.8907   55.118   10.128 7.494808 13.47665     ? 
1 1 1   20    3    6 o  180.286   4.7599  218.888   11.498  ?   232.460   16.396  205.753   16.130  185.802   6.5789  174.770   6.8807 11.03186 9.519718     ? 
1 1 1   20    3    7 o   86.837   5.9369   52.156   6.7377  ?    43.444   10.177   58.954   8.9898   80.145   9.4675   93.529   7.1660 -13.38488 11.87374     ? 
1 1 1   20    3    8 o  190.737   4.7513  245.175   12.146  ?   234.354   17.183  255.983   17.172  186.510   6.8686  194.965   6.5668 -8.454742 9.502679     ? 
1 1 1   20    3    9 o  163.774   4.7767  180.680   10.492  ?   181.709   14.956  179.681   14.723  164.230   6.7893  163.318   6.7212 0.9116364 9.553475     ? 
1 1 1   20    3   10 o   72.005   6.6584   35.097   6.4272  ?    33.711   9.0782   36.490   9.1006   70.568   9.5911   73.443   9.2384 -2.875565 13.31678     ? 
1 1 1   20    3   11 o  122.222   5.4567  102.038   8.8085  ?   109.520   11.761   92.480   13.293  127.466   6.8792  116.978   8.4722 10.48829 10.91336     ? 
1 1 1   20    3   12 o  186.195   5.1369  232.652   12.733  ?   224.180   16.874  243.859   19.406  182.334   6.8995  190.056   7.6125 -7.722336 10.27387     ? 
1 1 1   20    3   13 o  100.530   5.5977   67.362   7.4957  ?    77.155   11.428   59.967   9.9304  106.851   7.9735   94.210   7.8586 12.64059 11.19530     ? 
1 1 1   20    3   14 o  129.385   5.2767  112.875   9.1101  ?   111.428   12.241  114.671   13.639  128.498   7.1024  130.271   7.8056 -1.772537 10.55331     ? 
1 1 1   20    3   15 o  186.848   5.1703  234.545   12.810  ?   243.525   19.818  228.100   16.789  189.819   7.7839  183.876   6.8073 5.942627 10.34062     ? 
1 1 1   20    3   16 o  130.554   5.7608  115.244   10.081  ?   121.532   14.480  109.330   14.042  134.020   8.0551  127.088   8.2377 6.931633 11.52150     ? 
1 1 1   20    3   17 o   25.858   7.5921   0.7047   4.4601  ?    3.4035   6.1139  -2.3654   6.5210   28.412   11.093   23.304   10.368 5.107635 15.18426     ? 
1 1 1   20    3   18 o  175.245   5.2098  207.861   12.141  ?   208.745   16.172  206.719   18.380  175.772   6.8596  174.718   7.8429 1.053406 10.41952     ? 
1 1 1   20    3   19 o  189.648   6.0478  245.782   14.395  ?   239.492   25.098  248.865   17.572  187.410   9.9845  191.885   6.8275 -4.475113 12.09564     ? 
1 1 1   20    3   20 o  326.165   5.5627  725.328   24.024  ?   696.509   36.625  747.091   31.827  320.125   8.5297  332.204   7.1428 -12.07825 11.12547     ? 
1 1 1   20    3   21 o   75.104   6.6467   39.027   6.5758  ?    35.137   9.9792   42.013   8.7422   71.604   10.390   78.604   8.2919 -6.999985 13.29348     ? 
1 1 1   20    3   22 f  210.309   5.6432  300.774   15.914  ?   306.783   22.399  294.649   22.614  212.473   7.8595  208.144   8.1002 4.328842 11.28646     ? 
1 1 1   20    3   23 o   68.489   6.9470   31.763   6.2956  ?    29.856   8.1597   34.567   9.8959   66.073   9.2072   70.905   10.405 -4.831749 13.89402     ? 
1 1 1   20    3   24 o  152.164   5.0205  157.275   10.247  ?   157.732   14.500  156.819   14.482  152.386   7.0943  151.942   7.1058 0.4445801 10.04099     ? 
1 1 1   20    3   25 o   53.580   7.7046   20.434   5.4342  ?    15.085   7.6500   25.883   7.7207   45.739   12.232   61.422   9.3715 -15.68236 15.40927     ? 
1 1 1   20    3   26 o   79.612   6.0998   43.419   6.5125  ?    43.164   9.2738   43.668   9.1477   79.364   8.7118   79.859   8.5401 -0.4950714 12.19959     ? 
1 1 1   20    3   27 o   35.172   8.6432   7.1522   5.2881  ?    12.209   7.5849   2.3693   7.3764   41.404   12.561   28.941   11.876 12.46227 17.28635     ? 
1 1 1   20    3   28 o   25.299   7.6139  -0.8522   4.6063  ?    3.4700   7.1069  -3.9832   6.0489   29.724   11.850   20.874   9.5642 8.850077 15.22782     ? 
1 1 1   20    3   29 o  129.889   5.2310  115.247   9.1129  ?   117.102   12.943  113.423   12.833  130.934   7.3700  128.844   7.4255 2.090683 10.46210     ? 
1 1 1   20    3   30 o   60.704   8.2556   27.472   6.4483  ?    33.457   8.7012   20.180   9.6040   69.417   9.3451   51.991   13.612 17.42656 16.51123     ? 
1 1 1   20    3   31 o   97.111   6.2887   66.531   8.0294  ?    73.128   10.734   58.151   12.098  103.058   7.7654   91.165   9.8940 11.89230 12.57748     ? 
1 1 1   20    3   32 o   40.790   9.0950   11.246   5.7055  ?    6.8964   7.5399   17.074   8.7273   33.838   12.525   47.742   13.191 -13.90414 18.19009     ? 
1 1 1   20    3   33 o   35.748   8.1893   7.7686   5.0608  ?    0.8278   7.0381   15.200   7.2823   26.449   11.273   45.046   11.882 -18.59700 16.37865     ? 
1 1 1   20    3   34 o   62.880   8.3283   28.866   6.7203  ?    30.368   10.764   27.906   8.6029   63.191   13.129   62.569   10.251 0.6226273 16.65657     ? 
1 1 1   20    3   35 o   50.489   9.4684   19.083   6.3982  ?    21.983   10.273   17.246   8.1782   53.279   14.140   47.699   12.596 5.580040 18.93682     ? 
1 1 1   20    3   36 o   20.717   6.9914  -9.7786   5.0220  ?   -3.2278   8.5009 -13.2904   6.2242   25.459   11.538   15.974   7.8983 9.485093 13.98286     ? 
1 1 1   20    3   37 o   33.213   9.2732   5.9324   6.1982  ?    2.6102   9.6043   8.3036   8.1141   31.167   13.223   35.258   13.005 -4.091040 18.54648     ? 
1 1 1   20    3   38 o  119.493   16.676  111.686   33.513  ?    4.7472   40.694  337.092   59.081   50.715   23.769  188.271   23.396 -137.5558 33.35184     ? 
1 1 1   20    3   39 o   23.440   7.6012  -3.6708   5.2570  ?   -1.2910   8.4632  -5.1658   6.7080   26.177   11.717   20.702   9.6861 5.474802 15.20230     ? 
1 1 1   20    3   40 o   40.998   10.370   13.157   6.8527  ?    15.515   12.261   12.086   8.2638   43.051   15.965   38.946   13.238 4.105400 20.73957     ? 
1 1 1   20    3   41 o   24.239   7.8164  -2.1297   5.5359  ?   -4.0313   8.9851  -0.9662   7.0284   24.666   11.428   23.812   10.667 0.8539753 15.63280     ? 
1 1 1   20    3   42 o   59.782   9.1608   31.599   7.5931  ?    16.341   11.122   44.917   10.391   42.701   15.300   76.864   10.079 -34.16265 18.32166     ? 
1 1 1   20    3   43 o   31.031   8.8804   6.6178   5.8664  ?    3.4261   8.9540   9.0183   7.7652   28.738   12.485   33.324   12.632 -4.585253 17.76088     ? 
1 1 1   20    4    0 o  324.182   7.0465  709.976   30.572  ?   714.976   43.056  704.892   43.416  325.355   9.8869  323.010   10.043 0.000000 0.000000     ? 
1 1 1   20    4    1 o   78.722   5.9332   41.405   6.2316  ?    37.706   8.3109   46.156   9.4183   74.752   8.2890   82.693   8.4914 -7.940865 11.86640     ? 
1 1 1   20    4    2 o   73.091   5.8703   36.022   5.7508  ?    36.773   8.3257   35.338   7.9528   73.813   8.4094   72.370   8.1929 1.442627 11.74057     ? 
1 1 1   20    4    3 o  255.416   4.8002  439.397   16.443  ?   432.961   23.281  445.804   23.227  253.541   6.8460  257.292   6.7304 -3.751160 9.600338     ? 
1 1 1   20    4    4 o   85.695   5.8211   49.303   6.6435  ?    51.638   10.104   47.525   8.8173   87.447   8.6146   83.942   7.8312 3.505157 11.64218     ? 
1 1 1   20    4    5 o   97.281   5.2872   63.799   6.8980  ?    63.983   9.8373   63.622   9.6753   97.415   7.5288   97.147   7.4252 0.2683029 10.57432     ? 
1 1 1   20    4    6 o   81.034   5.6901   44.286   6.1827  ?    45.758   8.8537   42.886   8.6375   82.349   8.0158   79.718   8.0780 2.630203 11.38011     ? 
1 1 1   20    4    7 o  217.717   5.0886  318.251   14.737  ?   328.802   22.485  310.307   19.511  220.806   7.5920  214.627   6.7776 6.178955 10.17714     ? 
1 1 1   20    4    8 o  187.676   5.1179  236.707   12.783  ?   231.760   16.971  243.195   19.435  185.470   6.8219  189.881   7.6310 -4.411270 10.23571     ? 
1 1 1   20    4    9 o  207.697   5.4563  291.151   15.188  ?   305.388   21.538  277.067   21.422  212.777   7.5466  202.617   7.8824 10.15944 10.91253     ? 
1 1 1   20    4   10 o  178.785   5.1457  215.981   12.228  ?   218.724   16.293  212.443   18.501  180.158   6.7427  177.412   7.7750 2.746185 10.29143     ? 
1 1 1   20    4   11 o  153.177   5.2204  159.581   10.606  ?   168.444   14.231  148.508   15.906  158.081   6.7118  148.274   7.9976 9.806793 10.44074     ? 
1 1 1   20    4   12 o  182.296   4.7732  224.218   11.662  ?   215.170   16.542  233.160   16.445  178.614   6.9047  185.977   6.5923 -7.363190 9.546355     ? 
1 1 1   20    4   13 o  147.007   6.0030  146.468   11.063  ?   145.503   19.437  146.930   13.455  146.416   9.8972  147.597   6.7964 -1.181274 12.00606     ? 
1 1 1   20    4   14 f   77.270   7.9756   44.485   7.0821  ?    33.899   12.615   49.357   8.5580   69.051   14.097   85.488   7.4635 -16.43763 15.95113     ? 
1 1 1   20    4   15 f  175.042   5.8820  205.743   12.963  ?   212.105   22.795  202.703   15.760  176.759   9.6145  173.326   6.7789 3.433167 11.76403     ? 
1 1 1   20    4   16 o  102.534   6.0893   71.376   8.3599  ?    68.366   12.006   74.208   11.647  100.393   8.9163  104.674   8.2958 -4.280869 12.17864     ? 
1 1 1   20    4   17 o  156.355   4.9198  165.295   10.304  ?   175.582   14.596  155.077   14.547  161.242   6.7489  151.469   7.1604 9.773575 9.839616     ? 
1 1 1   20    4   18 o  235.482   4.8867  374.735   15.434  ?   377.066   21.981  372.468   21.675  236.197   6.9383  234.767   6.8833 1.430252 9.773420     ? 
1 1 1   20    4   19 o  185.945   5.9087  236.686   13.953  ?   228.346   23.705  241.108   17.260  183.043   9.6551  188.847   6.8141 -5.804031 11.81746     ? 
1 1 1   20    4   20 f   96.696   7.1827   68.366   8.3334  ?    53.143   14.662   75.631   10.128   87.716   12.462  105.676   7.1456 -17.96053 14.36536     ? 
1 1 1   20    4   21 o  119.677   5.7275   98.414   8.9800  ?    92.046   14.046  102.815   11.678  116.176   9.0142  123.179   7.0683 -7.003098 11.45497     ? 
1 1 1   20    4   22 o  121.533   5.1940  100.249   8.4652  ?   102.503   11.971   97.995   11.972  122.916   7.2613  120.150   7.4286 2.765717 10.38798     ? 
1 1 1   20    4   23 o   75.661   6.9980   40.602   6.8329  ?    45.970   8.9530   33.115   10.574   82.136   8.1266   69.187   11.395 12.94921 13.99592     ? 
1 1 1   20    4   24 o  144.179   6.3039  145.102   11.411  ?   150.944   14.051  133.786   19.556  149.076   7.0270  139.282   10.468 9.794312 12.60774     ? 
1 1 1   20    4   25 o  112.665   5.6587   85.778   8.5033  ?    94.237   12.888   79.257   11.315  117.496   8.1781  107.834   7.8233 9.662430 11.31747     ? 
1 1 1   20    4   26 o  111.009   6.3070   85.163   9.3234  ?    75.205   13.371   94.586   13.007  104.465   9.5428  117.554   8.2493 -13.08893 12.61408     ? 
1 1 1   20    4   27 o  116.847   6.0690   93.450   9.5010  ?    97.641   13.846   89.721   13.061  119.297   8.6530  114.397   8.5122 4.899414 12.13806     ? 
1 1 1   20    4   28 o   99.403   7.0938   69.693   8.7308  ?    64.397   15.338   72.231   10.619   95.945   11.918  102.860   7.6969 -6.914803 14.18758     ? 
1 1 1   20    4   29 o   48.088   10.609   15.477   6.9996  ?    21.111   13.248   13.296   8.2442   53.224   16.683   42.952   13.110 10.27193 21.21793     ? 
1 1 1   20    4   30 o  172.799   6.2750  206.538   13.682  ?   207.871   23.753  205.876   16.737  172.269   10.280  173.329   7.1991 -1.060623 12.54998     ? 
1 1 1   20    4   31 o   76.742   8.9256   41.491   8.8738  ?    35.729   11.389   50.392   14.156   69.692   12.650   83.792   12.596 -14.10009 17.85127     ? 
1 1 1   20    4   32 o   39.171   9.4944   9.5452   6.9229  ?    17.419   9.0050  -1.8332   10.825   48.090   13.440   30.253   13.414 17.83652 18.98879     ? 
1 1 1   20    4   33 o   41.621   9.1757   12.927   5.6871  ?    11.792   8.4532   13.865   7.6870   40.271   13.388   42.972   12.551 -2.701553 18.35137     ? 
1 1 1   20    4   34 o   95.434   6.7668   64.330   8.5274  ?    64.851   13.272   63.964   11.128   95.327   10.380   95.541   8.6838 -0.2138443 13.53360     ? 
1 1 1   20    4   35 o   28.030   8.0035   0.7715   5.2469  ?    7.7457   7.1985  -7.1340   7.6640   34.300   12.307   21.760   10.236 12.54012 16.00704     ? 
1 1 1   20    4   36 f   30.488   8.5247   2.4651   5.8898  ?   -6.9750   8.8738   9.8982   7.8743   23.790   11.134   37.186   12.912 -13.39626 17.04937     ? 
1 1 1   20    4   37 o   19.745   6.5727  -8.5160   4.7100  ?  -15.4847   6.6538  -1.5177   6.6680   15.998   7.9539   23.492   10.466 -7.494191 13.14532     ? 
1 1 1   20    4   38 o   17.509   6.1099 -14.5794   4.7587  ?  -19.2944   6.1172  -7.3529   7.5731   13.779   6.9568   21.238   10.046 -7.458458 12.21986     ? 
1 1 1   20    4   39 o   22.966   7.4211  -3.1925   5.1539  ?   -6.0623   7.7900  -0.9584   6.8731   22.033   10.350   23.900   10.638 -1.867651 14.84221     ? 
1 1 1   20    4   40 o   32.463   8.7018   6.9884   5.2049  ?    8.7998   7.7740   5.5167   7.0072   34.673   12.738   30.254   11.858 4.418787 17.40369     ? 
1 1 1   20    4   41 o   31.968   8.8403   6.8755   5.5065  ?    8.0069   7.9241   5.8189   7.6574   33.251   12.723   30.685   12.277 2.566133 17.68050     ? 
1 1 1   20    4   42 o   23.655   7.3386  -4.8665   5.1312  ?    6.0852   7.3834 -15.0965   7.1360   30.653   12.123   16.657   8.2744 13.99582 14.67728     ? 
1 1 1   20    4   43 f   34.227   9.4501   9.8054   6.3154  ?    11.073   8.4000   8.1574   9.5782   35.570   13.210   32.884   13.517 2.685837 18.90011     ? 
1 1 1   20    5    0 o  297.159   8.5645  597.405   31.873  ?   594.062   38.800  604.341   55.890  296.481   9.7810  297.836   14.062 0.000000 0.000000     ? 
1 1 1   20    5    1 o  101.863   6.3491   71.125   8.2545  ?    73.604   10.310   66.701   13.776  104.496   7.3560   99.230   10.351 5.266510 12.69829     ? 
1 1 1   20    5    2 f  149.069   5.2148  151.028   10.306  ?   159.542   13.815  140.343   15.476  153.913   6.6917  144.225   7.9998 9.687500 10.42960     ? 
1 1 1   20    5    3 o  273.168   5.2451  505.147   19.026  ?   519.151   25.389  487.210   28.734  277.615   6.8185  268.722   7.9721 8.892334 10.49029     ? 
1 1 1   20    5    4 o   82.960   6.7937   46.077   7.5045  ?    42.756   9.9122   50.537   11.487   79.517   9.2936   86.402   9.9120 -6.884590 13.58745     ? 
1 1 1   20    5    5 o  157.539   5.7713  167.410   11.664  ?   167.153   14.513  167.878   19.604  157.515   6.8690  157.563   9.2762 -0.4769897E-01 11.54261     ? 
1 1 1   20    5    6 o  344.725   6.2534  812.561   27.300  ?   833.102   33.724  773.510   46.499  351.574   7.1515  337.877   10.260 13.69742 12.50673     ? 
1 1 1   20    5    7 o  129.503   6.1972  113.031   10.628  ?   111.442   13.917  115.254   16.461  128.489   8.0750  130.518   9.4030 -2.028824 12.39439     ? 
1 1 1   20    5    8 o  234.590   5.8055  371.634   17.368  ?   371.641   21.469  371.619   29.546  234.844   6.8155  234.336   9.4003 0.5086670 11.61106     ? 
1 1 1   20    5    9 o   43.003   8.6876   12.730   5.2768  ?    15.227   7.8154   10.637   7.1535   46.454   12.336   39.552   12.236 6.902203 17.37510     ? 
1 1 1   20    5   10 o   84.650   6.3293   49.203   7.0784  ?    41.482   10.331   56.035   9.7176   78.219   9.8472   91.082   7.9543 -12.86308 12.65857     ? 
1 1 1   20    5   11 o  126.882   6.0642  108.652   9.6415  ?   109.632   17.021  108.188   11.700  127.107   9.9834  126.656   6.8869 0.4516068 12.12838     ? 
1 1 1   20    5   12 o   31.826   8.4910   4.0396   4.6603  ?    8.4763   8.5038   2.1352   5.5714   37.687   13.391   25.966   10.443 11.72010 16.98194     ? 
1 1 1   20    5   13 o  170.937   5.9105  197.332   12.672  ?   198.645   22.318  196.707   15.394  171.094   9.7250  170.780   6.7202 0.3136139 11.82101     ? 
1 1 1   20    5   14 o   87.581   5.4629   52.081   6.3850  ?    46.870   9.1329   57.062   8.9299   83.235   8.1805   91.927   7.2423 -8.691727 10.92573     ? 
1 1 1   20    5   15 o   47.783   7.5664   16.251   4.8634  ?    11.488   7.1160   20.426   6.6623   40.693   12.127   54.873   9.0519 -14.18003 15.13274     ? 
1 1 1   20    5   16 o  181.640   5.6748  225.085   12.446  ?   219.491   23.240  227.335   14.737  179.659   9.6441  183.621   5.9838 -3.961456 11.34968     ? 
1 1 1   20    5   17 o   88.886   6.6026   52.418   7.5730  ?    58.438   12.849   49.214   9.3744   92.562   10.349   85.209   8.2022 7.352882 13.20520     ? 
1 1 1   20    5   18 o  165.744   5.8976  184.764   12.439  ?   191.557   21.434  181.314   15.274  167.729   9.5274  163.760   6.9538 3.969193 11.79517     ? 
1 1 1   20    5   19 o  171.141   6.0165  198.549   12.958  ?   200.487   22.681  197.610   15.788  171.372   9.8673  170.911   6.8870 0.4609833 12.03305     ? 
1 1 1   20    5   20 o  108.765   5.7080   78.869   8.2429  ?    91.737   12.810   69.775   10.769  116.169   8.2210  101.362   7.9207 14.80646 11.41590     ? 
1 1 1   20    5   21 o   79.806   8.2645   45.995   7.6480  ?    41.191   14.086   48.003   9.1074   75.593   14.419   84.019   8.0815 -8.425873 16.52898     ? 
1 1 1   20    5   22 o   40.111   8.8810   11.106   5.2461  ?    11.087   8.2932   11.119   6.7737   40.456   13.252   39.767   11.827 0.6885033 17.76200     ? 
1 1 1   20    5   23 o  149.605   5.0173  151.988   10.067  ?   153.798   14.339  150.227   14.138  150.482   7.1041  148.729   7.0871 1.752853 10.03466     ? 
1 1 1   20    5   24 o   52.217   8.9385   18.086   5.9635  ?    14.127   7.2672   26.248   10.435   44.322   11.951   60.113   13.295 -15.79143 17.87706     ? 
1 1 1   20    5   25 o   77.421   6.5504   41.560   6.7140  ?    44.373   9.0106   38.050   10.067   80.566   8.3382   74.276   10.105 6.289734 13.10084     ? 
1 1 1   20    5   26 o   30.950   8.1580   5.2575   4.5767  ?    3.6536   6.8005   6.5855   6.1878   29.454   11.639   32.446   11.435 -2.991718 16.31592     ? 
1 1 1   20    5   27 o  147.098   5.0559  147.365   9.9728  ?   144.575   14.165  150.107   14.043  145.687   7.2488  148.510   7.0500 -2.823074 10.11176     ? 
1 1 1   20    5   28 o   46.549   8.3198   15.657   5.3074  ?    11.147   7.3938   20.451   7.6232   39.800   12.461   53.298   11.027 -13.49788 16.63951     ? 
1 1 1   20    5   29 o   29.716   7.3704   2.1218   4.5751  ?   -7.2892   6.4776   11.490   6.4627   19.551   9.2609   39.880   11.469 -20.32930 14.74079     ? 
1 1 1   20    5   30 f   61.532   10.938   27.669   9.5893  ?    45.063   14.519   14.211   12.771   77.540   14.493   45.525   16.386 32.01548 21.87582     ? 
1 1 1   20    5   31 o   56.375   8.5970   23.345   6.6272  ?    12.306   9.1675   35.429   9.5915   41.662   13.944   71.088   10.059 -29.42553 17.19397     ? 
1 1 1   20    5   32 o   88.229   6.2249   54.314   7.3663  ?    55.042   10.440   53.592   10.396   88.834   8.7616   87.624   8.8450 1.209785 12.44989     ? 
1 1 1   20    5   33 o   71.247   9.7057   38.948   8.7674  ?    35.796   14.158   40.909   11.166   67.060   15.969   75.434   11.036 -8.373787 19.41143     ? 
1 1 1   20    5   34 o   43.256   9.1930   14.070   5.7826  ?    12.686   8.1689   15.460   8.1867   41.346   13.118   45.166   12.883 -3.820206 18.38603     ? 
1 1 1   20    5   35 o   75.350   8.7669   44.425   7.9946  ?    50.407   10.093   34.351   13.098   84.666   8.8873   66.034   15.115 18.63143 17.53382     ? 
1 1 1   20    5   36 o   55.720   9.4872   24.834   7.9814  ?    38.591   10.974   9.3838   11.630   72.579   11.272   38.860   15.263 33.71817 18.97437     ? 
1 1 1   20    5   37 o   32.802   9.7620   2.3697   7.9224  ?  -14.2980   14.812   9.0493   9.3764   28.679   13.702   36.926   13.908 -8.247526 19.52403     ? 
1 1 1   20    5   38 o   31.044   9.1128   3.7660   6.2965  ?    6.3157   7.8694  -0.7704   10.497   32.532   12.618   29.555   13.152 2.977169 18.22566     ? 
1 1 1   20    5   39 o   64.169   8.5329   31.610   6.9689  ?    27.364   8.9447   38.168   11.117   58.993   11.717   69.344   12.407 -10.35134 17.06579     ? 
1 1 1   20    5   40 o   35.342   9.1573   9.2833   5.7038  ?    10.840   8.1157   7.7642   8.0179   37.186   13.096   33.499   12.803 3.686932 18.31451     ? 
1 1 1   20    5   41 o   48.213   9.1810   19.720   6.0643  ?    20.084   8.7981   19.390   8.3702   48.491   13.181   47.936   12.784 0.5546188 18.36208     ? 
1 1 1   20    5   42 o   35.697   9.0770   10.219   5.6536  ?    13.115   7.9871   7.3111   8.0037   39.187   13.013   32.207   12.658 6.979370 18.15396     ? 
1 1 1   20    5   43 o   29.928   8.8428   4.9545   5.9197  ?    1.7671   7.7392   9.4492   9.1901   26.034   11.452   33.821   13.477 -7.787386 17.68568     ? 
1 1 1   20    6    0 o  394.798   10.584  1060.67   55.850  ?   1079.03   80.006  1043.23   77.998  398.117   15.031  391.479   14.903 -0.000000 0.000000     ? 
1 1 1   20    6    1 o  159.375   7.3945  172.044   12.990  ?   171.967   14.670  172.324   27.954  159.769   6.8456  158.981   13.109 0.7882690 14.78894     ? 
1 1 1   20    6    2 o   58.541   8.8211   24.211   6.6671  ?    24.426   8.8570   23.930   10.127   58.972   11.611   58.111   13.283 0.8606720 17.64216     ? 
1 1 1   20    6    3 o  122.490   6.3585  100.327   10.322  ?    94.795   13.443  108.273   16.111  118.476   8.4597  126.505   9.4950 -8.028572 12.71696     ? 
1 1 1   20    6    4 f  364.768   7.2802  901.714   35.605  ?   935.708   50.571  868.300   50.137  371.640   10.145  357.896   10.444 13.74448 14.56041     ? 
1 1 1   20    6    5 o  151.467   5.2242  153.457   10.483  ?   162.411   16.336  147.189   13.667  155.139   7.8506  147.794   6.8945 7.345169 10.44832     ? 
1 1 1   20    6    6 o  128.530   5.3485  111.038   9.0805  ?   113.715   14.203  109.188   11.809  129.773   8.1596  127.286   6.9171 2.487900 10.69696     ? 
1 1 1   20    6    7 o   61.480   8.4044   29.363   6.1678  ?    18.577   10.854   34.507   7.4957   51.459   14.881   71.501   7.8159 -20.04140 16.80874     ? 
1 1 1   20    6    8 o  192.043   6.1584  249.722   15.415  ?   248.017   24.881  250.784   19.639  191.320   9.6959  192.766   7.5955 -1.445755 12.31674     ? 
1 1 1   20    6    9 o  224.620   5.1708  338.794   15.376  ?   350.552   23.919  330.513   20.073  227.824   7.8274  221.415   6.7588 6.409729 10.34167     ? 
1 1 1   20    6   10 o   81.946   6.4755   45.811   7.0524  ?    42.566   10.476   48.501   9.5373   79.208   9.8604   84.684   8.3965 -5.476547 12.95103     ? 
1 1 1   20    6   11 o  157.526   5.5623  168.330   11.706  ?   155.753   16.857  180.045   16.269  151.757   8.2814  163.296   7.4279 -11.53909 11.12452     ? 
1 1 1   20    6   12 o   87.199   6.3316   51.857   7.3330  ?    48.569   10.955   54.527   9.8706   84.607   9.6533   89.792   8.1957 -5.184288 12.66314     ? 
1 1 1   20    6   13 o   97.233   5.9497   64.139   7.7411  ?    60.431   11.100   67.651   10.802   94.453   8.7613  100.013   8.0521 -5.560158 11.89939     ? 
1 1 1   20    6   14 o  170.269   5.4544  196.010   12.456  ?   199.853   17.725  192.262   17.507  171.922   7.6865  168.615   7.7409 3.306351 10.90890     ? 
1 1 1   20    6   15 o  143.922   5.1732  138.693   9.8851  ?   149.052   15.306  131.281   12.947  148.430   7.6882  139.415   6.9238 9.014389 10.34638     ? 
1 1 1   20    6   16 o  220.643   5.0018  329.167   14.270  ?   328.675   23.529  329.453   17.948  220.282   7.9633  221.004   6.0546 -0.7216644 10.00362     ? 
1 1 1   20    6   17 o  185.911   4.8179  233.595   12.013  ?   229.990   17.000  237.189   16.977  184.466   6.8708  187.355   6.7557 -2.888809 9.635780     ? 
1 1 1   20    6   18 o   72.460   6.1521   35.710   5.9663  ?    32.787   8.3819   38.711   8.4945   69.419   9.0020   75.501   8.3880 -6.082207 12.30423     ? 
1 1 1   20    6   19 o   43.412   7.9876   13.394   4.8546  ?    8.6669   6.8665   18.117   6.8642   36.279   12.066   50.544   10.469 -14.26512 15.97522     ? 
1 1 1   20    6   20 o  151.568   4.9409  155.649   10.043  ?   159.607   14.242  151.734   14.164  153.500   6.9175  149.636   7.0569 3.864166 9.881849     ? 
1 1 1   20    6   21 f  134.464   5.4121  122.134   9.7045  ?   116.695   12.932  129.145   14.682  131.124   7.3530  137.805   7.9434 -6.681015 10.82426     ? 
1 1 1   20    6   22 o   49.465   9.5209   15.916   7.6511  ?    31.087   10.969   1.5393   10.678   65.734   12.901   33.197   14.005 32.53697 19.04176     ? 
1 1 1   20    6   23 o   63.099   8.0083   30.629   6.2477  ?    17.576   9.5595   40.363   8.2545   49.252   13.877   76.945   7.9981 -27.69245 16.01667     ? 
1 1 1   20    6   24 o   74.830   6.6287   37.683   6.5870  ?    32.059   8.6656   45.379   10.138   68.331   9.4548   81.329   9.2932 -12.99734 13.25732     ? 
1 1 1   20    6   25 o   37.258   9.1740   5.3789   5.6851  ?    0.2543   6.8151   17.104   10.309   25.961   11.080   48.555   14.625 -22.59422 18.34798     ? 
1 1 1   20    6   26 o  139.473   5.5507  132.249   10.294  ?   127.867   13.592  138.141   15.762  136.923   7.4010  142.022   8.2745 -5.098434 11.10138     ? 
1 1 1   20    6   27 o  137.386   5.6161  128.898   10.244  ?   128.379   13.550  129.591   15.651  137.244   7.3605  137.529   8.4845 -0.2850037 11.23228     ? 
1 1 1   20    6   28 o   73.188   7.0428   36.073   6.7764  ?    27.670   8.8438   48.021   10.546   63.041   10.459   83.335   9.4347 -20.29446 14.08570     ? 
1 1 1   20    6   29 f  140.858   5.9772  136.907   11.291  ?   133.793   15.806  140.151   16.134  139.217   8.4646  142.498   8.4413 -3.280365 11.95432     ? 
1 1 1   20    6   30 o  148.111   6.1292  149.083   11.671  ?   142.092   14.425  162.331   19.857  143.790   7.4794  152.432   9.7123 -8.641342 12.25846     ? 
1 1 1   20    6   31 o  101.375   6.2573   71.871   8.4181  ?    68.130   12.651   74.844   11.277   98.694   9.5569  104.056   8.0796 -5.361824 12.51459     ? 
1 1 1   20    6   32 o   28.421   8.5466   1.2626   5.4399  ?    2.2960   9.3044   0.7259   6.7052   31.040   13.083   25.801   11.000 5.238205 17.09322     ? 
1 1 1   20    6   33 o   45.116   8.5781   15.048   5.6764  ?    22.765   8.1601   7.8132   7.9014   55.315   11.378   34.918   12.840 20.39672 17.15623     ? 
1 1 1   20    6   34 o   26.020   8.0731  -0.7218   5.3305  ?   -0.7008   6.9343  -0.7522   8.3344   24.884   10.895   27.156   11.916 -2.271988 16.14624     ? 
1 1 1   20    6   35 o   24.856   7.4588  -2.0867   4.8806  ?  -10.0141   7.0108   5.3678   6.7985   18.955   9.1515   30.756   11.781 -11.80120 14.91766     ? 
1 1 1   20    6   36 o   30.576   9.0062   3.1388   5.8408  ?    4.6117   10.043   2.3861   7.1799   33.320   13.784   27.831   11.595 5.489227 18.01245     ? 
1 1 1   20    6   37 o   49.249   10.129   17.922   6.6980  ?    24.522   12.061   14.978   8.0543   54.580   15.659   43.917   12.854 10.66330 20.25854     ? 
1 1 1   20    6   38 o   53.533   8.7534   22.655   6.1630  ?    21.635   8.7551   23.656   8.6771   52.138   12.649   54.929   12.104 -2.790733 17.50680     ? 
1 1 1   20    6   39 o   48.732   10.056   18.480   6.8467  ?    13.537   8.4975   27.629   11.560   40.815   13.416   56.648   14.983 -15.83382 20.11185     ? 
1 1 1   20    6   40 o   49.688   9.0902   20.542   6.1052  ?    21.222   8.7285   19.889   8.5426   50.517   12.851   48.859   12.860 1.658035 18.18048     ? 
1 1 1   20    6   41 o   48.207   9.2126   19.900   6.2079  ?    15.937   8.9524   23.570   8.6159   42.928   13.745   53.485   12.271 -10.55688 18.42519     ? 
1 1 1   20    6   42 o   27.979   7.9814   0.9263   5.4805  ?   -9.3395   7.7570   11.159   7.7443   19.736   9.5521   36.222   12.789 -16.48538 15.96271     ? 
1 1 1   20    7    0 o  104.610   11.470   79.846   14.659  ?    68.845   20.816   90.669   20.647   96.059   18.008  113.161   14.211 0.000000 0.000000     ? 
1 1 1   20    7    1 o  375.587   6.7640  963.473   33.359  ?   1001.31   43.488  909.373   51.998  385.017   8.4209  366.157   10.588 18.86069 13.52805     ? 
1 1 1   20    7    2 o   90.505   6.3578   55.463   7.7070  ?    52.937   11.009   57.890   10.793   88.457   9.2787   92.552   8.6943 -4.095047 12.71556     ? 
1 1 1   20    7    3 o  135.789   5.6635  124.578   10.307  ?   120.441   14.697  128.581   14.457  133.548   8.2050  138.031   7.8089 -4.483688 11.32700     ? 
1 1 1   20    7    4 o   53.893   9.1891   21.264   6.5574  ?    24.557   8.4696   16.335   10.361   59.206   11.072   48.581   14.668 10.62537 18.37814     ? 
1 1 1   20    7    5 o  307.206   6.4476  641.145   26.016  ?   651.690   33.706  625.607   40.917  310.633   8.0897  303.779   10.042 6.854462 12.89526     ? 
1 1 1   20    7    6 o  185.019   6.1689  230.640   15.048  ?   226.863   19.487  236.220   23.683  183.285   7.9266  186.753   9.4548 -3.468704 12.33786     ? 
1 1 1   20    7    7 o  259.695   6.2251  456.771   21.280  ?   453.961   33.411  458.688   27.603  258.798   9.6251  260.591   7.8973 -1.793304 12.45029     ? 
1 1 1   20    7    8 o   95.683   6.7369   62.250   8.4587  ?    61.117   13.360   63.007   10.928   94.845   10.502   96.521   8.4409 -1.675980 13.47377     ? 
1 1 1   20    7    9 o  150.926   5.5400  153.900   11.214  ?   156.442   15.910  151.390   15.809  152.170   7.7950  149.682   7.8742 2.488556 11.07995     ? 
1 1 1   20    7   10 f  333.401   5.8161  751.708   26.009  ?   756.171   36.832  747.268   36.733  334.393   8.2118  332.409   8.2387 1.983368 11.63229     ? 
1 1 1   20    7   11 o  183.058   5.4922  226.440   13.483  ?   232.145   19.151  220.834   18.986  185.355   7.7031  180.760   7.8306 4.594406 10.98438     ? 
1 1 1   20    7   12 o   68.334   6.3390   30.922   5.7428  ?    37.291   8.9530   26.469   7.4856   74.173   8.9991   62.495   8.9301 11.67786 12.67791     ? 
1 1 1   20    7   13 o   58.618   7.0866   23.474   5.3897  ?    25.301   8.3810   22.186   7.0379   60.057   10.801   57.179   9.1767 2.878105 14.17330     ? 
1 1 1   20    7   14 o   35.325   8.5032   7.9389   4.8200  ?    7.8763   6.9338   7.9974   6.7050   35.341   12.125   35.308   11.925 0.3362656E-01 17.00649     ? 
1 1 1   20    7   15 f  117.813   5.7059   94.046   9.0158  ?    95.398   12.743   92.691   12.757  118.670   8.0059  116.956   8.1323 1.714348 11.41177     ? 
1 1 1   20    7   16 o  114.041   5.9746   88.461   9.1161  ?    83.499   13.097   93.123   12.697  110.875   8.8067  117.208   8.0762 -6.332909 11.94919     ? 
1 1 1   20    7   17 o   94.769   5.8250   60.561   7.3454  ?    58.002   9.7082   63.987   11.234   92.498   7.8249   97.040   8.6310 -4.541824 11.65004     ? 
1 1 1   20    7   18 f  106.117   5.6418   76.777   7.9460  ?    78.910   10.590   74.028   12.020  107.914   7.3165  104.321   8.5901 3.593666 11.28367     ? 
1 1 1   20    7   19 o   33.933   8.3130   7.1370   4.7166  ?    9.3495   6.4046   4.5149   6.9722   36.949   11.602   30.918   11.909 6.031193 16.62604     ? 
1 1 1   20    7   20 o  111.908   7.5172   81.803   9.6016  ?    78.165   10.898   94.426   20.300  107.288   7.5728  116.527   12.988 -9.239494 15.03449     ? 
1 1 1   20    7   21 o  176.197   5.2477  210.845   12.307  ?   211.668   18.603  210.205   16.411  176.363   7.8642  176.032   6.9504 0.3307800 10.49546     ? 
1 1 1   20    7   22 o  124.875   5.1962  106.070   8.6939  ?   100.105   12.258  112.107   12.332  121.297   7.5343  128.452   7.1579 -7.155586 10.39237     ? 
1 1 1   20    7   23 o   55.468   8.8579   22.339   6.4334  ?    20.812   9.3293   23.724   8.8835   53.497   13.105   57.440   11.921 -3.942535 17.71574     ? 
1 1 1   20    7   24 o  124.277   5.2006  105.257   8.6590  ?    99.727   12.264  110.754   12.227  120.966   7.5589  127.587   7.1447 -6.621078 10.40117     ? 
1 1 1   20    7   25 o   29.790   8.3140   3.4657   5.1235  ?    6.8247   6.2017  -3.7555   9.0932   32.802   11.455   26.778   12.053 6.023832 16.62805     ? 
1 1 1   20    7   26 o   60.755   8.5344   27.109   6.7429  ?    33.554   9.2122   19.671   9.8965   69.733   9.8491   51.776   13.941 17.95732 17.06882     ? 
1 1 1   20    7   27 o  119.594   5.2734   97.924   8.4171  ?    86.804   11.895  109.078   11.912  112.653   7.8720  126.535   7.0188 -13.88203 10.54671     ? 
1 1 1   20    7   28 o  114.107   6.2941   88.381   9.2616  ?    84.404   11.496   95.736   15.635  110.928   7.7263  117.287   9.9383 -6.359589 12.58827     ? 
1 1 1   20    7   29 o   35.684   8.7248   8.2805   5.1053  ?    6.3653   6.9139   10.577   7.5707   32.628   12.009   38.741   12.660 -6.113575 17.44963     ? 
1 1 1   20    7   30 o   27.515   7.8114   1.2100   4.8130  ?    6.8593   6.7577  -4.6056   6.8565   33.089   11.919   21.940   10.100 11.14966 15.62271     ? 
1 1 1   20    7   31 o   30.405   8.6090   4.0198   5.3041  ?    1.8408   8.6029   5.3561   6.7370   29.817   12.575   30.994   11.762 -1.176924 17.21795     ? 
1 1 1   20    7   32 f   35.878   9.3230   6.7091   5.7386  ?    13.586   9.9646   3.2966   7.0195   42.927   14.537   28.829   11.677 14.09760 18.64600     ? 
1 1 1   20    7   33 o   31.814   7.3912   2.3795   5.0821  ?  -11.8740   7.4260   14.937   6.9701   18.982   9.2240   44.645   11.551 -25.66384 14.78235     ? 
1 1 1   20    7   34 o   71.608   7.2116   35.897   6.8657  ?    41.910   10.576   31.518   9.0261   76.666   10.285   66.551   10.112 10.11541 14.42323     ? 
1 1 1   20    7   35 o   76.267   8.0618   42.676   8.1693  ?    43.035   10.892   42.214   12.352   77.110   10.531   75.424   12.210 1.685532 16.12357     ? 
1 1 1   20    7   36 o   79.754   8.5227   49.674   8.1577  ?    41.102   13.681   54.402   10.162   71.852   14.692   87.657   8.6427 -15.80521 17.04543     ? 
1 1 1   20    7   37 o   45.541   9.1852   14.363   6.5265  ?    27.393   10.091   4.9918   8.5575   59.134   13.070   31.947   12.909 27.18649 18.37032     ? 
1 1 1   20    7   38 o   77.072   7.2203   44.647   7.0582  ?    57.265   10.173   32.935   9.8011   89.121   8.5103   65.023   11.666 24.09725 14.44061     ? 
1 1 1   20    7   39 f   33.766   9.3528   7.4367   6.2320  ?    9.3207   8.2759   4.9692   9.4713   35.522   13.128   32.010   13.325 3.512424 18.70561     ? 
1 1 1   20    7   40 o   27.102   8.2081   2.0862   5.3675  ?    0.2216   7.6786   3.8678   7.5058   25.622   11.332   28.581   11.877 -2.958847 16.41624     ? 
1 1 1   20    7   41 o   25.410   7.6155  -1.2866   5.1763  ?  -10.6236   7.4917   7.2431   7.1605   18.970   9.2289   31.851   12.116 -12.88137 15.23092     ? 
1 1 1   20    7   42 o   33.959   8.9157   8.6485   5.9409  ?    15.446   8.3593   1.7116   8.4447   41.059   13.296   26.860   11.882 14.19841 17.83148     ? 
1 1 1   20    8    0 o  109.950   10.758   86.512   14.992  ?    87.352   21.574   85.728   20.848  110.393   15.434  109.507   14.991 0.000000 0.000000     ? 
1 1 1   20    8    1 o  157.790   6.0752  168.275   12.575  ?   168.690   19.991  168.004   16.176  157.817   9.4441  157.763   7.6446 0.5407715E-01 12.15033     ? 
1 1 1   20    8    2 o  149.130   7.7666  153.356   12.143  ?   147.602   27.627  154.734   13.519  146.740   14.037  151.520   6.6520 -4.779526 15.53314     ? 
1 1 1   20    8    3 o  225.464   7.2070  324.838   17.585  ?   379.928   40.244  311.838   19.550  235.854   12.721  215.073   6.7768 20.78111 14.41392     ? 
1 1 1   20    8    4 o  247.890   7.6103  415.950   20.060  ?   420.416   45.373  414.865   22.364  247.712   13.656  248.069   6.7214 -0.3565369 15.22059     ? 
1 1 1   20    8    5 o  192.439   5.0816  249.294   12.970  ?   253.699   19.965  246.077   17.060  193.824   7.6795  191.054   6.6571 2.769791 10.16329     ? 
1 1 1   20    8    6 o  105.843   5.4842   75.841   7.6879  ?    74.589   11.793   76.766   10.138  105.019   8.3722  106.667   7.0861 -1.648392 10.96846     ? 
1 1 1   20    8    7 o  175.442   6.0489  206.669   14.008  ?   199.654   18.121  217.084   22.080  171.893   7.8597  178.992   9.1969 -7.098907 12.09782     ? 
1 1 1   20    8    8 o   74.692   7.3702   38.453   7.2076  ?    40.783   9.4105   35.148   11.210   77.590   9.0424   71.794   11.641 5.795593 14.74047     ? 
1 1 1   20    8    9 o  198.282   5.1472  266.710   13.570  ?   276.459   18.238  254.617   20.312  202.458   6.7160  194.105   7.8019 8.353851 10.29437     ? 
1 1 1   20    8   10 o   76.205   6.0546   39.226   6.1810  ?    37.414   8.4914   41.268   9.0147   74.341   8.5158   78.069   8.6089 -3.727524 12.10916     ? 
1 1 1   20    8   11 o  108.889   6.0509   78.233   8.5582  ?    72.529   10.673   88.503   14.323  103.579   7.6825  114.199   9.3505 -10.61980 12.10173     ? 
1 1 1   20    8   12 o  109.339   5.6691   82.105   8.1768  ?    89.809   10.971   72.480   12.264  115.302   7.0941  103.375   8.8447 11.92667 11.33820     ? 
1 1 1   20    8   13 o  105.179   5.9332   75.040   8.3607  ?    79.191   11.827   70.894   11.820  108.120   8.1556  102.239   8.6195 5.880516 11.86635     ? 
1 1 1   20    8   14 o  142.503   5.6536  137.633   10.770  ?   123.464   15.068  152.433   15.400  134.941   8.3253  150.065   7.6512 -15.12459 11.30711     ? 
1 1 1   20    8   15 o  146.300   4.8345  144.890   9.4713  ?   138.542   13.578  150.907   13.218  143.134   7.0725  149.465   6.5933 -6.331665 9.669100     ? 
1 1 1   20    8   16 f  123.971   5.2002  104.165   8.3225  ?   103.693   13.761  104.438   10.450  123.587   8.3014  124.356   6.2653 -0.7684479 10.40036     ? 
1 1 1   20    8   17 o   57.199   7.3439   22.296   5.4752  ?    19.243   7.1762   26.549   8.4700   52.097   10.630   62.300   10.136 -10.20321 14.68772     ? 
1 1 1   20    8   18 o   46.867   7.6465   14.606   5.0396  ?    7.3281   6.6798   24.221   7.6781   34.205   11.892   59.529   9.6161 -25.32363 15.29307     ? 
1 1 1   20    8   19 o  159.081   5.2648  171.003   11.152  ?   165.718   14.805  177.936   16.956  156.348   7.0597  161.814   7.8124 -5.466156 10.52957     ? 
1 1 1   20    8   20 o   84.708   7.0775   51.462   7.5388  ?    57.126   9.5115   41.892   12.364   91.652   7.7372   77.765   11.853 13.88743 14.15505     ? 
1 1 1   20    8   21 o  129.494   5.1057  113.927   8.8656  ?   117.684   12.620  110.267   12.457  131.618   7.1488  127.370   7.2916 4.248154 10.21142     ? 
1 1 1   20    8   22 o  141.342   5.4505  136.284   10.233  ?   137.805   13.607  134.305   15.525  142.409   7.1237  140.276   8.2513 2.132294 10.90091     ? 
1 1 1   20    8   23 o  115.055   5.6838   88.675   8.6750  ?   102.086   13.551   79.364   11.292  122.229   8.2658  107.880   7.8037 14.34914 11.36752     ? 
1 1 1   20    8   24 o  129.255   5.6411  115.764   9.5739  ?   105.782   14.755  123.023   12.582  124.085   8.8653  134.426   6.9783 -10.34167 11.28230     ? 
1 1 1   20    8   25 o   70.515   6.7450   33.966   6.3427  ?    29.392   8.5717   39.502   9.4295   65.262   9.7922   75.767   9.2786 -10.50513 13.48999     ? 
1 1 1   20    8   26 o   48.946   9.0016   17.216   5.9853  ?    14.151   8.0683   20.966   8.9255   44.283   12.837   53.608   12.622 -9.325180 18.00316     ? 
1 1 1   20    8   27 o  119.090   5.6790   96.826   8.9949  ?    93.568   11.888  101.189   13.757  116.908   7.5813  121.273   8.4574 -4.365608 11.35798     ? 
1 1 1   20    8   28 f  154.179   5.5019  163.121   11.278  ?   160.881   14.950  166.080   17.181  153.193   7.2757  155.165   8.2552 -1.972031 11.00379     ? 
1 1 1   20    8   29 o   45.846   8.9570   15.564   5.6696  ?    15.710   8.4901   15.448   7.6168   45.994   13.119   45.698   12.198 0.2961273 17.91410     ? 
1 1 1   20    8   30 o   79.333   7.5287   43.900   7.6249  ?    46.454   13.068   42.582   9.3887   80.463   12.108   78.204   8.9507 2.259125 15.05749     ? 
1 1 1   20    8   31 o   81.641   7.1529   47.178   7.7979  ?    48.220   11.633   46.328   10.508   82.267   10.542   81.015   9.6705 1.251923 14.30590     ? 
1 1 1   20    8   32 o   45.697   8.8078   15.764   5.6622  ?    11.720   7.9511   19.925   8.0652   39.938   12.970   51.455   11.920 -11.51652 17.61554     ? 
1 1 1   20    8   33 o   53.060   8.5653   21.350   5.9130  ?    19.810   9.1278   22.465   7.7619   50.898   13.243   55.223   10.866 -4.325283 17.13067     ? 
1 1 1   20    8   34 o   30.583   8.6332   3.0320   5.3440  ?    8.7604   8.7298  -0.4012   6.7582   36.461   13.481   24.706   10.788 11.75514 17.26635     ? 
1 1 1   20    8   35 o   26.560   7.4814   1.2319   4.6450  ?   -7.4161   7.2454   7.2665   6.0524   20.657   9.7877   32.462   11.317 -11.80463 14.96276     ? 
1 1 1   20    8   36 o   50.024   8.1786   19.694   6.7232  ?    34.910   9.0323   0.7901   10.068   69.740   9.6559   30.308   13.203 39.43135 16.35716     ? 
1 1 1   20    8   37 f   23.727   7.5107  -2.5653   5.0245  ?    1.4997   7.3289  -6.1703   6.9018   26.909   11.487   20.544   9.6790 6.364859 15.02135     ? 
1 1 1   20    8   38 o   27.873   8.5511   1.3578   5.8643  ?    2.1794   8.9724   0.7450   7.7484   29.222   12.597   26.524   11.568 2.697598 17.10230     ? 
1 1 1   20    8   39 o   45.401   9.1724   17.130   5.8690  ?    18.050   8.3581   16.236   8.2431   46.624   12.919   44.179   13.024 2.445133 18.34489     ? 
1 1 1   20    8   40 o   35.121   8.6441   8.6375   6.0584  ?    16.610   7.8150  -3.3693   9.5907   44.486   12.551   25.756   11.889 18.73045 17.28827     ? 
1 1 1   20    8   41 o   31.806   8.8627   6.9673   5.6067  ?    4.9819   7.8268   9.0601   8.0355   29.588   12.197   34.024   12.861 -4.436594 17.72539     ? 
1 1 1   20    9    0 o  154.540   8.2628  165.913   16.008  ?   169.928   19.899  158.549   26.949  157.913   9.4727  151.166   13.541 -0.000000 0.000000     ? 
1 1 1   20    9    1 o  257.217   6.1223  444.198   20.845  ?   426.947   27.133  469.044   32.563  251.328   8.0490  263.105   9.2273 -11.77718 12.24451     ? 
1 1 1   20    9    2 o   77.635   6.0707   41.157   6.2623  ?    45.378   8.6147   36.428   9.1193   81.952   7.8371   73.318   9.2732 8.633972 12.14133     ? 
1 1 1   20    9    3 o   88.817   6.2241   52.631   7.2699  ?    49.707   9.2932   57.243   11.671   85.750   8.0799   91.885   9.4695 -6.134689 12.44814     ? 
1 1 1   20    9    4 o   78.710   6.2935   43.116   6.3308  ?    37.756   10.313   46.358   8.0197   74.545   10.314   82.876   7.2145 -8.330673 12.58698     ? 
1 1 1   20    9    5 o   29.809   7.6999   4.3668   4.4100  ?   -2.7200   7.4469   8.1943   5.4728   24.899   11.079   34.719   10.696 -9.819849 15.39982     ? 
1 1 1   20    9    6 o  217.655   5.2154  322.058   14.938  ?   307.977   23.229  331.986   19.505  213.416   8.1149  221.894   6.5536 -8.478821 10.43075     ? 
1 1 1   20    9    7 o  286.051   5.6062  553.134   21.508  ?   555.299   30.630  551.028   30.208  286.591   7.9683  285.510   7.8883 1.081421 11.21241     ? 
1 1 1   20    9    8 o  175.738   5.1450  207.321   12.061  ?   197.498   16.086  219.933   18.227  171.056   7.0110  180.421   7.5319 -9.365280 10.28998     ? 
1 1 1   20    9    9 o   94.723   6.3813   60.014   7.8406  ?    57.713   9.8184   64.062   13.026   92.372   7.9246   97.075   10.004 -4.703468 12.76267     ? 
1 1 1   20    9   10 o  187.511   5.1624  237.424   12.895  ?   236.059   17.236  239.160   19.434  186.980   6.8725  188.041   7.7054 -1.061600 10.32489     ? 
1 1 1   20    9   11 o  131.341   5.2560  116.892   9.2157  ?   119.422   12.522  113.903   13.612  132.952   7.0220  129.729   7.8227 3.223129 10.51204     ? 
1 1 1   20    9   12 o   77.889   5.6685   40.775   5.8941  ?    46.700   8.7470   35.846   7.9771   83.048   7.8525   72.730   8.1772 10.31750 11.33707     ? 
1 1 1   20    9   13 o  101.155   5.1684   69.448   6.9822  ?    66.175   10.209   72.324   9.5703   98.861   7.6991  103.449   6.8973 -4.587799 10.33677     ? 
1 1 1   20    9   14 o   56.734   7.7486   22.441   5.7549  ?    27.386   8.3192   17.902   7.9694   63.388   9.7848   50.080   12.018 13.30811 15.49725     ? 
1 1 1   20    9   15 o  142.103   5.2485  137.059   9.9324  ?   139.181   13.337  134.416   14.883  143.431   6.9326  140.775   7.8819 2.656067 10.49693     ? 
1 1 1   20    9   16 o   19.042   6.1234  -5.0073   3.5993  ?    0.2422   5.3211  -9.4349   4.8869   23.196   9.8418   14.888   7.2886 8.307652 12.24680     ? 
1 1 1   20    9   17 o  114.055   5.5839   89.769   8.3729  ?    79.820   12.735   97.344   11.112  108.229   8.7728  119.881   6.9108 -11.65177 11.16786     ? 
1 1 1   20    9   18 o   45.186   8.1377   14.886   5.0489  ?    10.580   7.4809   18.489   6.8421   39.333   12.561   51.039   10.349 -11.70638 16.27530     ? 
1 1 1   20    9   19 o  126.911   5.5179  110.096   9.2683  ?   113.112   12.257  106.069   14.164  129.110   7.0776  124.713   8.4675 4.397156 11.03587     ? 
1 1 1   20    9   20 o  116.486   5.6454   92.526   8.7453  ?    92.908   11.651   92.032   13.235  116.885   7.4315  116.086   8.5002 0.7995071 11.29076     ? 
1 1 1   20    9   21 f  194.620   5.2234  256.113   13.533  ?   245.945   17.925  269.592   20.638  190.285   7.0232  198.956   7.7338 -8.670105 10.44686     ? 
1 1 1   20    9   22 o   47.809   8.0120   16.424   5.0632  ?    18.113   7.3246   14.878   7.0068   50.192   11.168   45.427   11.491 4.765491 16.02406     ? 
1 1 1   20    9   23 o   78.075   5.9335   41.766   6.2136  ?    41.819   8.8086   41.714   8.7663   78.121   8.4065   78.029   8.3760 0.9244537E-01 11.86709     ? 
1 1 1   20    9   24 o  173.568   5.3637  206.132   12.301  ?   202.358   19.007  208.852   16.136  171.926   8.2423  175.211   6.8660 -3.284485 10.72737     ? 
1 1 1   20    9   25 o   73.737   6.2941   37.308   6.2226  ?    38.731   8.9328   35.965   8.6730   75.109   8.8669   72.364   8.9355 2.744545 12.58828     ? 
1 1 1   20    9   26 o   38.300   9.9517   8.8174   6.4785  ?    8.6827   7.9961   9.0747   11.053   36.783   12.995   39.817   15.076 -3.034348 19.90331     ? 
1 1 1   20    9   27 o  116.140   6.6119   90.553   9.6305  ?    85.226   11.568  102.581   17.383  111.386   7.7430  120.895   10.720 -9.509132 13.22375     ? 
1 1 1   20    9   28 o   28.309   7.6823   2.6478   4.4945  ?   -2.6851   6.3751   7.9178   6.3374   22.388   10.083   34.231   11.593 -11.84261 15.36462     ? 
1 1 1   20    9   29 o   45.098   9.2937   14.620   6.0202  ?    19.358   9.1277   10.973   8.0092   50.787   13.257   39.410   13.028 11.37721 18.58743     ? 
1 1 1   20    9   30 o   63.809   9.2436   29.169   7.4338  ?    37.343   12.454   24.645   9.2653   70.249   13.710   57.368   12.402 12.88056 18.48727     ? 
1 1 1   20    9   31 f   34.897   8.5158   8.3639   4.8727  ?    6.9739   7.0318   9.6478   6.7583   33.154   12.125   36.639   11.961 -3.485130 17.03156     ? 
1 1 1   20    9   32 o   27.354   7.9337   1.7860   4.7892  ?    5.2885   6.9347  -1.4079   6.6221   30.990   11.891   23.719   10.506 7.270208 15.86747     ? 
1 1 1   20    9   33 o   23.928   7.4698  -1.2120   4.7156  ?   -2.9598   7.0796   0.1818   6.3221   23.315   10.551   24.541   10.576 -1.226353 14.93965     ? 
1 1 1   20    9   34 o   43.781   8.5634   13.012   5.6547  ?    24.328   8.8649   5.2488   7.3424   56.474   12.069   31.088   12.151 25.38562 17.12679     ? 
1 1 1   20    9   35 o   34.675   9.5495   6.8575   6.2629  ?    8.9849   10.060   5.5113   8.0029   37.332   14.323   32.018   12.634 5.314606 19.09901     ? 
1 1 1   20    9   36 o   33.466   8.6254   6.7024   5.3598  ?    11.835   7.6004   1.6251   7.5596   39.401   12.670   27.531   11.708 11.87024 17.25073     ? 
1 1 1   20    9   37 o   40.687   9.5508   12.591   6.2087  ?    8.1624   8.2039   18.528   9.4985   34.298   12.988   47.076   14.007 -12.77819 19.10158     ? 
1 1 1   20    9   38 o   37.269   9.3325   8.3759   6.6077  ?    19.101   9.7577  -0.7079   8.9801   47.463   14.213   27.076   12.098 20.38685 18.66499     ? 
1 1 1   20    9   39 o   41.434   9.2281   14.414   6.0754  ?    19.772   8.4267   8.6134   8.7672   48.507   12.775   34.361   13.320 14.14550 18.45621     ? 
1 1 1   20    9   40 o   35.657   9.3583   8.3227   6.2031  ?    2.6737   8.0540   16.560   9.7255   28.029   12.006   43.284   14.359 -15.25514 18.71656     ? 
1 1 1   20    9   41 o   31.797   8.6837   6.5358   5.6154  ?    0.8277   7.6718   13.123   8.2415   25.380   11.271   38.213   13.213 -12.83294 17.36733     ? 
1 1 1   20   10    0 o   55.466   12.681   27.212   8.2493  ?    24.198   13.980   28.821   10.218   50.170   20.846   60.763   14.444 -0.000000 0.000000     ? 
1 1 1   20   10    1 o  155.724   4.7494  163.418   9.9155  ?   170.125   14.257  157.135   13.799  158.819   6.6928  152.629   6.7405 6.189911 9.498805     ? 
1 1 1   20   10    2 o   85.521   5.4272   49.355   6.2158  ?    50.530   9.0895   48.322   8.5191   86.463   7.8377   84.580   7.5094 1.882904 10.85448     ? 
1 1 1   20   10    3 o  102.969   5.2054   72.503   7.0946  ?    61.221   10.275   82.781   9.8075   95.147   8.0514  110.790   6.5998 -15.64296 10.41073     ? 
1 1 1   20   10    4 o  230.356   4.7674  358.038   14.724  ?   355.929   21.084  360.046   20.573  229.673   6.8440  231.039   6.6387 -1.366058 9.534847     ? 
1 1 1   20   10    5 o  103.864   6.5576   78.789   8.2057  ?    59.055   14.188   88.708   10.059   93.043   11.369  114.684   6.5390 -21.64129 13.11515     ? 
1 1 1   20   10    6 o  144.097   7.5738  137.301   11.513  ?   148.275   26.731  134.802   12.757  146.855   13.571  141.339   6.7293 5.516556 15.14759     ? 
1 1 1   20   10    7 o   77.093   8.3018   33.628   6.8390  ?    53.327   16.877   29.758   7.4808   87.906   14.313   66.281   8.4146 21.62556 16.60358     ? 
1 1 1   20   10    8 o  176.697   5.9308  217.054   13.052  ?   196.033   22.606  227.567   15.987  169.750   9.9284  183.643   6.4902 -13.89290 11.86156     ? 
1 1 1   20   10    9 o  234.321   5.1858  368.942   16.079  ?   384.871   25.093  357.846   20.944  238.449   7.8458  230.194   6.7832 8.255707 10.37155     ? 
1 1 1   20   10   10 o  281.340   5.3060  536.776   19.854  ?   545.826   26.545  525.287   29.910  284.208   6.9635  278.471   8.0077 5.736969 10.61197     ? 
1 1 1   20   10   11 f  115.302   5.4637   89.609   8.4260  ?    84.767   11.404   95.432   12.505  111.906   7.5974  118.699   7.8542 -6.793480 10.92748     ? 
1 1 1   20   10   12 f  234.202   4.7986  371.003   15.061  ?   359.833   21.520  381.728   21.087  230.699   6.9545  237.705   6.6138 -7.006943 9.597236     ? 
1 1 1   20   10   13 o  103.924   5.1389   72.726   7.1439  ?    79.923   10.537   66.604   9.7181  108.662   7.2299   99.185   7.3048 9.476501 10.27774     ? 
1 1 1   20   10   14 o  109.311   5.1167   81.108   7.4777  ?    78.461   10.916   83.449   10.264  107.576   7.5654  111.046   6.8911 -3.469597 10.23346     ? 
1 1 1   20   10   15 o   93.570   5.3124   59.137   6.6504  ?    65.271   9.7437   53.787   9.0995   98.109   7.4044   89.032   7.6198 9.076508 10.62485     ? 
1 1 1   20   10   16 o   46.140   7.6704   15.314   4.6648  ?    13.745   6.9144   16.625   6.3197   43.865   11.581   48.415   10.060 -4.550316 15.34078     ? 
1 1 1   20   10   17 o   70.584   6.4064   34.177   5.9960  ?    32.915   9.0967   35.148   7.9732   69.321   9.7835   71.848   8.2737 -2.526810 12.81289     ? 
1 1 1   20   10   18 f  166.999   6.1573  189.322   13.622  ?   197.485   21.164  183.549   17.799  169.847   9.2898  164.150   8.0838 5.696625 12.31462     ? 
1 1 1   20   10   19 o   80.202   6.3420   45.008   6.6568  ?    37.787   10.026   50.701   8.9024   74.106   10.086   86.298   7.6910 -12.19233 12.68405     ? 
1 1 1   20   10   20 o   80.364   6.6179   43.086   6.9669  ?    39.030   8.7933   49.924   11.419   75.550   8.6775   85.178   9.9944 -9.628235 13.23583     ? 
1 1 1   20   10   21 o  182.811   5.9297  230.572   13.796  ?   235.476   17.125  221.501   23.288  186.181   6.8575  179.440   9.6758 6.740906 11.85941     ? 
1 1 1   20   10   22 o   78.641   7.3154   43.415   7.5279  ?    45.929   9.8220   39.836   11.720   81.751   8.9573   75.530   11.568 6.221527 14.63086     ? 
1 1 1   20   10   23 o   89.928   6.0169   55.580   7.2158  ?    56.904   9.7708   53.992   10.702   91.225   7.9853   88.630   9.0026 2.595001 12.03375     ? 
1 1 1   20   10   24 o   85.023   6.5433   49.633   7.3251  ?    50.231   11.534   49.228   9.4833   85.251   10.086   84.795   8.3381 0.4566116 13.08665     ? 
1 1 1   20   10   25 o   98.126   6.7071   66.614   8.8206  ?    64.667   12.595   68.488   12.357   96.646   9.7160   99.607   9.2489 -2.960915 13.41429     ? 
1 1 1   20   10   26 o   57.917   9.0063   24.244   6.7934  ?    19.591   9.0036   30.394   10.351   51.382   13.042   64.451   12.425 -13.06861 18.01258     ? 
1 1 1   20   10   27 o  105.505   6.0358   76.186   8.4503  ?    71.525   11.042   82.774   13.129  101.822   8.0848  109.187   8.9644 -7.365761 12.07162     ? 
1 1 1   20   10   28 o   63.313   7.9583   28.941   6.5301  ?    27.873   9.8888   29.767   8.6957   61.437   12.427   65.188   9.9451 -3.751423 15.91662     ? 
1 1 1   20   10   29 o   56.003   8.9043   23.473   6.4981  ?    23.839   9.7260   23.179   8.7335   56.177   13.142   55.828   12.019 0.3486862 17.80863     ? 
1 1 1   20   10   30 o   60.264   8.3756   27.030   6.4796  ?    27.343   9.8429   26.791   8.6078   60.208   12.593   60.320   11.046 -0.1117325 16.75123     ? 
1 1 1   20   10   31 o   76.300   7.1809   41.494   7.3244  ?    45.243   10.368   37.760   10.348   79.951   9.6685   72.648   10.620 7.303368 14.36174     ? 
1 1 1   20   10   32 o   90.399   7.5683   59.409   8.9567  ?    64.159   11.814   52.988   13.736   95.450   9.2276   85.349   11.999 10.10046 15.13651     ? 
1 1 1   20   10   33 o   52.692   8.9317   21.460   6.2194  ?    22.319   8.4086   20.422   9.2413   54.214   11.891   51.169   13.331 3.045021 17.86342     ? 
1 1 1   20   10   34 f   35.572   8.6716   9.0263   5.0212  ?    9.7029   7.1863   8.3809   7.0188   36.514   12.345   34.629   12.181 1.885422 17.34317     ? 
1 1 1   20   10   35 o   75.073   7.1216   39.342   7.0301  ?    52.084   11.060   30.703   9.1068   85.134   9.6852   65.012   10.443 20.12121 14.24325     ? 
1 1 1   20   10   36 o   41.913   9.6005   13.730   6.0685  ?    16.305   9.6321   12.035   7.8144   44.595   14.255   39.231   12.864 5.364483 19.20107     ? 
1 1 1   20   10   37 o   42.364   9.1010   14.221   5.9119  ?    20.320   8.5590   8.6566   8.1756   49.973   12.733   34.756   13.007 15.21757 18.20198     ? 
1 1 1   20   10   38 o   41.853   8.9942   13.054   6.7612  ?   -0.2119   9.6974   25.603   9.4317   28.048   12.549   55.658   12.888 -27.60957 17.98839     ? 
1 1 1   20   10   39 o   43.743   9.2470   16.302   5.8794  ?    14.444   8.3716   18.111   8.2589   41.205   13.302   46.281   12.849 -5.075531 18.49400     ? 
1 1 1   20   10   40 o   31.373   8.9437   3.7116   6.4889  ?   -5.3982   8.9970   13.588   9.3677   23.548   11.081   39.197   14.042 -15.64931 17.88738     ? 
1 1 1   20   11    0 o  131.719   8.2980  123.582   12.390  ?   113.193   23.880  127.408   14.493  126.596   14.564  136.841   7.9576 -0.000000 0.000000     ? 
1 1 1   20   11    1 o  233.438   4.7647  368.233   14.901  ?   350.846   21.206  385.190   20.942  227.944   6.9359  238.932   6.5346 -10.98759 9.529322     ? 
1 1 1   20   11    2 o  384.499   5.2172  999.260   26.905  ?   996.099   38.233  1002.36   37.868  383.878   7.4255  385.120   7.3308 -1.242889 10.43448     ? 
1 1 1   20   11    3 o   88.962   5.3644   53.562   6.3828  ?    52.926   9.3555   54.116   8.7301   88.438   7.8869   89.486   7.2734 -1.048584 10.72875     ? 
1 1 1   20   11    4 o   67.257   5.8588   30.413   5.2655  ?    33.767   7.8495   27.670   7.0998   70.602   8.2889   63.912   8.2822 6.690430 11.71752     ? 
1 1 1   20   11    5 o   95.547   5.2023   62.090   6.6227  ?    57.504   9.7069   66.084   9.0585   92.173   7.8515   98.921   6.8272 -6.748184 10.40460     ? 
1 1 1   20   11    6 o  282.721   5.2496  541.432   19.764  ?   548.066   26.505  533.124   29.661  284.824   6.9378  280.617   7.8803 4.206818 10.49913     ? 
1 1 1   20   11    7 o  191.525   5.7792  244.900   13.890  ?   259.007   24.724  238.394   16.791  195.163   9.4449  187.887   6.6627 7.276215 11.55847     ? 
1 1 1   20   11    8 o  191.785   5.5265  248.541   14.194  ?   258.479   20.790  239.863   19.427  195.340   7.9348  188.230   7.6947 7.109955 11.05307     ? 
1 1 1   20   11    9 o  229.777   5.2397  359.415   15.833  ?   345.850   24.712  368.860   20.621  225.860   8.1572  233.694   6.5785 -7.833801 10.47936     ? 
1 1 1   20   11   10 o  201.705   4.7695  274.281   12.877  ?   300.513   18.684  250.548   17.772  210.900   6.6048  192.510   6.8826 18.39026 9.539023     ? 
1 1 1   20   11   11 o  133.515   5.2852  120.566   9.4316  ?   118.664   12.769  122.850   13.992  132.408   7.1898  134.623   7.7486 -2.215332 10.57040     ? 
1 1 1   20   11   12 o  239.628   5.2328  390.759   16.684  ?   403.803   22.452  374.675   24.931  244.289   6.8522  234.967   7.9105 9.321838 10.46560     ? 
1 1 1   20   11   13 o  133.599   5.8597  121.330   9.8857  ?   121.420   17.148  121.285   12.098  133.328   9.5889  133.870   6.7379 -0.5422363 11.71947     ? 
1 1 1   20   11   14 o  184.137   5.8411  232.818   13.542  ?   224.153   23.385  237.191   16.611  181.068   9.6285  187.205   6.6155 -6.136597 11.68217     ? 
1 1 1   20   11   15 o  155.856   5.9535  169.715   11.575  ?   153.123   19.967  178.113   14.206  149.496   9.9575  162.216   6.5289 -12.71962 11.90708     ? 
1 1 1   20   11   16 o  113.304   6.2081   89.918   8.7225  ?    81.294   15.215   94.139   10.645  108.743   10.432  117.864   6.7338 -9.120308 12.41613     ? 
1 1 1   20   11   17 o   65.936   7.4213   32.919   5.8967  ?    21.668   9.2959   40.494   7.6277   54.686   12.885   77.186   7.3677 -22.50082 14.84265     ? 
1 1 1   20   11   18 o   83.060   5.7150   47.059   6.3581  ?    43.911   8.9329   50.291   9.0516   80.206   8.3035   85.914   7.8549 -5.707726 11.43009     ? 
1 1 1   20   11   19 o  126.114   5.8702  108.692   9.9146  ?   115.613   14.029  101.787   14.013  130.199   8.0335  122.028   8.5617 8.170654 11.74046     ? 
1 1 1   20   11   20 o   56.173   7.6086   22.975   5.4760  ?    18.326   8.3893   26.426   7.2283   50.227   12.502   62.119   8.6754 -11.89207 15.21721     ? 
1 1 1   20   11   21 o   27.256   6.9643   1.1597   4.0820  ?   -7.1928   5.8133   9.2838   5.7333   18.216   8.6704   36.295   10.901 -18.07901 13.92853     ? 
1 1 1   20   11   22 o  113.029   5.6879   86.438   8.5533  ?    80.495   11.265   94.530   13.144  108.572   7.7353  117.486   8.3411 -8.914124 11.37578     ? 
1 1 1   20   11   23 o   78.917   6.9995   43.137   7.3827  ?    46.352   10.321   39.768   10.564   82.055   9.3781   75.780   10.393 6.274208 13.99902     ? 
1 1 1   20   11   24 o  223.614   5.3548  341.269   15.884  ?   337.357   20.921  346.595   24.407  222.411   7.0131  224.816   8.0939 -2.404968 10.70952     ? 
1 1 1   20   11   25 o  153.538   5.9825  162.454   12.305  ?   173.923   17.650  151.606   17.164  158.896   8.2813  148.180   8.6360 10.71562 11.96492     ? 
1 1 1   20   11   26 o   45.328   8.9943   13.747   6.2157  ?    5.3801   8.2649   24.640   9.4306   32.973   12.891   57.683   12.546 -24.71004 17.98855     ? 
1 1 1   20   11   27 o   73.349   10.380   41.727   9.0507  ?    43.956   10.754   36.314   16.757   79.162   10.128   67.535   18.122 11.62752 20.76029     ? 
1 1 1   20   11   28 o   48.318   9.3524   18.363   6.3716  ?    21.898   8.0376   12.385   10.452   54.515   11.361   42.120   14.860 12.39491 18.70484     ? 
1 1 1   20   11   29 o   36.096   8.8308   8.9059   5.3207  ?    6.0539   7.7993   11.389   7.2772   32.828   12.608   39.364   12.369 -6.535934 17.66160     ? 
1 1 1   20   11   30 o   80.614   7.4607   46.129   7.9295  ?    48.410   12.517   44.600   10.248   81.845   11.402   79.384   9.6246 2.460663 14.92133     ? 
1 1 1   20   11   31 o   33.259   8.7670   6.7504   5.2651  ?    5.1159   8.0227   7.9870   6.9782   32.046   12.648   34.472   12.144 -2.425915 17.53399     ? 
1 1 1   20   11   32 f   58.229   7.7133   25.284   5.8237  ?    21.150   8.5242   28.903   7.9752   52.639   12.296   63.819   9.3168 -11.18021 15.42669     ? 
1 1 1   20   11   33 o   33.110   8.8167   6.8581   5.3322  ?    6.4555   7.6621   7.2361   7.4252   32.751   12.516   33.469   12.421 -0.7177010 17.63341     ? 
1 1 1   20   11   34 o   57.059   16.631   29.794   20.637  ?    25.841   31.776   32.677   27.140   55.516   23.815   58.602   23.221 -3.085583 33.26190     ? 
1 1 1   20   11   35 o   73.295   7.3632   38.100   7.1129  ?    49.118   11.250   30.762   9.1806   81.935   10.237   64.655   10.586 17.27966 14.72636     ? 
1 1 1   20   11   36 o   82.023   7.6329   48.353   8.0904  ?    60.340   13.865   42.165   9.9621   88.588   11.669   75.457   9.8429 13.13106 15.26584     ? 
1 1 1   20   11   37 o   36.984   9.2910   10.089   5.8761  ?    14.567   8.8623   6.5757   7.8498   41.895   13.698   32.073   12.557 9.822315 18.58204     ? 
1 1 1   20   11   38 o   35.190   9.7678   8.9958   6.7672  ?    6.9138   9.3849   11.251   9.7671   32.995   13.450   37.385   14.168 -4.390980 19.53566     ? 
1 1 1   20   11   39 o   25.918   8.2097  -1.1813   6.0121  ?    3.0630   8.5900  -5.2569   8.4176   28.832   12.375   23.005   10.791 5.827192 16.41940     ? 
1 1 1   20   11   40 f   33.715   8.8839   7.7002   6.6028  ?    17.013   8.5650  -5.9407   10.366   42.873   13.410   24.557   11.656 18.31616 17.76770     ? 
1 1 1   20   12    0 o  250.869   7.8135  428.319   22.848  ?   429.006   44.972  428.080   26.526  250.072   13.497  251.666   7.8757 -0.000000 0.000000     ? 
1 1 1   20   12    1 o  161.614   4.7463  176.329   10.284  ?   179.175   14.812  173.680   14.289  162.861   6.7807  160.367   6.6431 2.493668 9.492578     ? 
1 1 1   20   12    2 o  150.077   4.7583  152.228   9.5684  ?   149.923   13.790  154.369   13.288  148.953   6.9021  151.202   6.5519 -2.248779 9.516669     ? 
1 1 1   20   12    3 o  123.772   5.1704  103.603   8.4665  ?   103.706   13.099  103.530   11.096  123.738   7.8922  123.806   6.6818 -0.6743622E-01 10.34087     ? 
1 1 1   20   12    4 o   92.873   5.5089   58.290   6.8553  ?    55.291   9.4499   61.622   9.9598   90.356   7.7973   95.391   7.7843 -5.034912 11.01786     ? 
1 1 1   20   12    5 o  180.522   5.0736  220.669   12.213  ?   223.051   16.461  217.752   18.217  181.693   6.7543  179.351   7.5728 2.342255 10.14729     ? 
1 1 1   20   12    6 o  206.992   4.7301  290.136   13.102  ?   272.342   18.738  307.159   18.328  200.705   6.9605  213.279   6.4067 -12.57445 9.460108     ? 
1 1 1   20   12    7 o  109.061   5.3885   81.473   7.7001  ?    75.940   12.031   85.313   10.021  105.760   8.4811  112.362   6.6495 -6.601440 10.77707     ? 
1 1 1   20   12    8 o  171.196   5.0784  198.615   11.603  ?   201.044   15.700  195.691   17.223  172.434   6.7882  169.958   7.5553 2.476120 10.15683     ? 
1 1 1   20   12    9 o   53.814   7.6617   20.436   5.0699  ?    19.609   8.9896   20.821   6.1394   52.260   12.902   55.367   8.2671 -3.107307 15.32347     ? 
1 1 1   20   12   10 o  134.049   5.3018  118.604   9.3437  ?   138.039   15.143  106.655   11.873  142.598   7.9173  125.500   7.0536 17.09715 10.60357     ? 
1 1 1   20   12   11 o  171.411   5.0845  197.785   11.649  ?   182.425   15.709  216.553   17.365  164.080   7.1379  178.743   7.2430 -14.66298 10.16907     ? 
1 1 1   20   12   12 o  197.708   5.1476  262.496   13.581  ?   239.274   18.128  292.197   20.502  187.866   7.1942  207.551   7.3645 -19.68556 10.29524     ? 
1 1 1   20   12   13 o  377.488   5.6629  968.411   28.429  ?   964.511   37.796  973.491   43.140  376.948   7.4755  378.028   8.5082 -1.080597 11.32572     ? 
1 1 1   20   12   14 o  108.276   5.1656   79.339   7.4821  ?    82.812   11.073   76.422   10.149  110.419   7.4768  106.134   7.1296 4.284943 10.33117     ? 
1 1 1   20   12   15 o  189.829   5.9012  247.529   14.783  ?   235.002   22.711  256.740   19.474  185.316   9.1370  194.341   7.4708 -9.024765 11.80244     ? 
1 1 1   20   12   16 o  105.100   5.5983   75.120   7.8778  ?    72.959   10.766   77.611   11.558  103.510   7.7541  106.690   8.0770 -3.180382 11.19662     ? 
1 1 1   20   12   17 o  140.644   5.0669  133.547   9.2197  ?   137.772   15.296  131.136   11.555  142.145   8.0226  139.143   6.1912 3.002319 10.13371     ? 
1 1 1   20   12   18 o  128.177   5.5754  113.631   9.3855  ?   102.770   14.407  121.639   12.371  122.530   8.7660  133.823   6.8919 -11.29323 11.15081     ? 
1 1 1   20   12   19 o  157.990   4.9149  169.872   10.407  ?   162.507   14.729  177.216   14.708  154.518   7.1066  161.463   6.7913 -6.944519 9.829843     ? 
1 1 1   20   12   20 o   49.437   8.7061   17.724   5.7560  ?    15.847   7.9028   19.845   8.4006   46.665   12.411   52.209   12.213 -5.544537 17.41229     ? 
1 1 1   20   12   21 o  102.369   6.8381   72.885   9.2441  ?    68.043   14.081   76.553   12.255   99.075   10.596  105.663   8.6469 -6.588768 13.67623     ? 
1 1 1   20   12   22 o   96.731   7.0119   65.179   8.9597  ?    61.092   13.649   68.273   11.877   93.764   10.853   99.697   8.8816 -5.933022 14.02376     ? 
1 1 1   20   12   23 o   33.518   8.8319   5.5629   5.4886  ?    10.091   8.1379   1.7840   7.4340   38.664   13.137   28.373   11.808 10.29063 17.66381     ? 
1 1 1   20   12   24 o   48.200   9.0953   16.130   5.9561  ?    11.855   7.5628   23.111   9.6651   40.622   12.584   55.778   13.136 -15.15621 18.19058     ? 
1 1 1   20   12   25 o   49.793   10.379   19.056   7.4371  ?    14.952   12.194   21.487   9.3849   45.977   16.062   53.608   13.151 -7.631241 20.75897     ? 
1 1 1   20   12   26 o  128.646   9.1306  112.607   12.628  ?   131.094   28.778  108.199   14.053  132.227   16.226  125.065   8.3776 7.161674 18.26114     ? 
1 1 1   20   12   27 o   24.895   7.5551  -0.7987   4.7180  ?   -4.8028   6.6616   3.2313   6.6831   21.353   9.8748   28.437   11.437 -7.083574 15.11020     ? 
1 1 1   20   12   28 o  127.595   6.1363  113.730   10.492  ?   109.489   14.453  118.454   15.255  125.125   8.6115  130.065   8.7441 -4.939659 12.27260     ? 
1 1 1   20   12   29 o   95.982   6.1538   65.114   7.8017  ?    60.930   11.868   68.298   10.353   92.829   9.5319   99.134   7.7860 -6.305504 12.30764     ? 
1 1 1   20   12   30 o   66.124   7.8123   33.161   6.4504  ?    24.954   9.8635   39.293   8.5262   57.244   13.126   75.005   8.4751 -17.76135 15.62453     ? 
1 1 1   20   12   31 o  102.102   6.0829   72.917   8.2567  ?    76.169   12.644   70.499   10.902  103.807   9.0813  100.397   8.0957 3.409233 12.16589     ? 
1 1 1   20   12   32 o   62.339   7.6762   28.622   6.2713  ?    28.855   9.1736   28.417   8.5928   61.939   11.464   62.740   10.211 -0.8015938 15.35235     ? 
1 1 1   20   12   33 o   36.666   11.362  -9.2507   4.7960  ?  -38.7903   7.6326   10.022   6.1651  ?   ?    36.666   11.362      ?      ?     ? 
1 1 1   20   12   34 o   32.918   9.0918   6.3241   5.8499  ?    4.4396   8.7946   7.8195   7.8345   31.588   12.965   34.247   12.750 -2.658758 18.18357     ? 
1 1 1   20   12   35 o   42.081   9.2772   14.430   5.8496  ?    12.484   8.4360   16.232   8.1182   39.527   13.376   44.634   12.859 -5.106888 18.55441     ? 
1 1 1   20   12   36 o   36.521   9.2375   10.104   5.8007  ?    12.395   8.1923   7.8005   8.2145   39.284   13.182   33.758   12.945 5.526855 18.47510     ? 
1 1 1   20   12   37 o   40.617   9.8972   13.964   6.3721  ?    14.033   10.930   13.929   7.8428   40.471   15.060   40.763   12.845 -0.2922096 19.79435     ? 
1 1 1   20   12   38 o   42.429   9.1955   15.192   5.7361  ?    17.147   8.3986   13.482   7.8531   44.801   13.129   40.056   12.878 4.744812 18.39096     ? 
1 1 1   20   12   39 o   39.775   10.497   14.838   7.7141  ?    18.587   10.644   10.689   11.196   43.659   15.020   35.891   14.668 7.768250 20.99414     ? 
1 1 1   20   13    0 o  163.079   8.0625  189.471   15.025  ?   169.668   29.030  196.717   17.560  155.855   14.155  170.303   7.7234 -0.000000 0.000000     ? 
1 1 1   20   13    1 o  146.331   5.1007  143.692   9.8864  ?   152.509   15.422  137.540   12.882  150.023   7.6638  142.638   6.7330 7.385315 10.20137     ? 
1 1 1   20   13    2 o   38.330   7.4658   10.236   4.1858  ?    5.5711   5.9738   14.735   5.8668   31.031   11.202   45.629   9.8728 -14.59722 14.93168     ? 
1 1 1   20   13    3 o  183.674   5.1072  231.103   12.347  ?   212.314   18.938  244.994   16.284  176.914   7.9809  190.434   6.3751 -13.51997 10.21448     ? 
1 1 1   20   13    4 o   57.644   6.2548   22.436   4.8106  ?    24.220   7.2704   21.046   6.4159   59.644   9.0880   55.643   8.5965 4.000965 12.50964     ? 
1 1 1   20   13    5 o  248.269   4.7882  416.617   15.938  ?   431.666   22.901  402.480   22.196  252.618   6.7586  243.920   6.7843 8.697617 9.576316     ? 
1 1 1   20   13    6 o   64.599   6.0235   28.609   5.1514  ?    26.737   7.7876   30.066   6.8689   62.622   9.2715   66.576   7.6920 -3.953926 12.04691     ? 
1 1 1   20   13    7 o   87.581   5.2925   52.131   6.1828  ?    50.817   9.1743   53.224   8.3687   86.512   7.9063   88.650   7.0381 -2.138077 10.58504     ? 
1 1 1   20   13    8 o  222.621   4.7580  335.189   14.201  ?   344.398   20.455  326.620   19.732  225.561   6.7610  219.681   6.6966 5.879700 9.516087     ? 
1 1 1   20   13    9 o   96.823   5.6783   65.139   7.1241  ?    57.478   11.257   70.258   9.2012   91.776   9.1446  101.870   6.7340 -10.09406 11.35653     ? 
1 1 1   20   13   10 o  119.317   5.5415   97.506   8.5419  ?    93.749   13.965   99.753   10.797  117.245   8.8800  121.388   6.6316 -4.143211 11.08298     ? 
1 1 1   20   13   11 o  248.979   5.2294  417.135   17.199  ?   441.251   27.076  400.823   22.268  254.738   7.9243  243.219   6.8259 11.51909 10.45889     ? 
1 1 1   20   13   12 o  150.098   4.8559  152.972   9.7537  ?   148.832   14.166  156.705   13.450  148.100   7.1312  152.096   6.5928 -3.995544 9.711802     ? 
1 1 1   20   13   13 o  127.835   7.1519   93.905   10.362  ?    80.323   11.547  150.100   23.487  108.604   7.9269  147.065   11.907 -38.46110 14.30389     ? 
1 1 1   20   13   14 o  129.486   7.5087  106.258   10.884  ?    99.236   12.202  133.617   24.083  120.771   7.5324  138.202   12.992 -17.43116 15.01748     ? 
1 1 1   20   13   15 o  126.221   5.9315  106.206   9.7041  ?    99.304   12.081  118.758   16.291  120.816   7.4552  131.625   9.2278 -10.80820 11.86306     ? 
1 1 1   20   13   16 o  133.978   4.9517  122.783   8.8337  ?   108.955   12.725  135.646   12.273  126.520   7.4983  141.435   6.4695 -14.91449 9.903499     ? 
1 1 1   20   13   17 o  202.848   5.0088  280.810   13.110  ?   276.385   21.630  283.380   16.482  201.181   8.0157  204.514   6.0084 -3.333557 10.01763     ? 
1 1 1   20   13   18 o  119.296   5.2230   95.263   8.0566  ?   103.756   13.540   90.607   10.024  123.105   8.2001  115.487   6.4714 7.618652 10.44607     ? 
1 1 1   20   13   19 o   69.001   6.3687   33.042   5.8123  ?    38.937   8.1811   27.034   8.2592   75.440   8.0851   62.562   9.8424 12.87782 12.73743     ? 
1 1 1   20   13   20 f  143.009   5.3266  138.806   10.131  ?   134.556   13.393  144.490   15.488  140.595   7.1021  145.423   7.9405 -4.828384 10.65321     ? 
1 1 1   20   13   21 o   52.330   8.3221   19.953   5.6818  ?    20.800   7.6682   18.923   8.4606   53.763   11.004   50.897   12.487 2.865395 16.64416     ? 
1 1 1   20   13   22 o   35.130   8.6538   7.9569   4.9705  ?    7.3516   6.6057   8.7468   7.5467   33.802   11.821   36.458   12.642 -2.655964 17.30752     ? 
1 1 1   20   13   23 o   26.350   7.6212   2.0818   4.2938  ?    1.0016   6.3183   3.0089   5.8532   25.623   10.790   27.076   10.766 -1.452982 15.24242     ? 
1 1 1   20   13   24 o   53.139   8.9760   22.584   6.6679  ?    11.239   10.912   29.346   8.4235   41.459   15.113   64.819   9.6888 -23.36001 17.95198     ? 
1 1 1   20   13   25 o  144.825   6.7106  146.208   12.747  ?   147.376   20.264  145.444   16.397  144.705   10.440  144.945   8.4340 -0.2396393 13.42127     ? 
1 1 1   20   13   26 o  133.506   8.6402  131.267   13.544  ?   122.537   25.786  134.593   15.917  127.932   15.027  139.080   8.5322 -11.14839 17.28043     ? 
1 1 1   20   13   27 o   46.778   8.4684   16.724   5.6891  ?    8.8522   8.2365   23.906   7.8673   36.472   13.155   57.084   10.667 -20.61190 16.93683     ? 
1 1 1   20   13   28 o   48.286   9.3093   17.600   6.3145  ?    12.977   8.6635   22.840   9.2227   41.784   13.536   54.789   12.784 -13.00433 18.61861     ? 
1 1 1   20   13   29 o   90.919   6.3182   58.668   7.5449  ?    54.009   11.618   62.065   9.9215   87.293   9.9230   94.544   7.8238 -7.250984 12.63636     ? 
1 1 1   20   13   30 o   62.456   7.9083   28.728   6.3207  ?    28.336   9.9977   28.989   8.1580   61.026   12.630   63.885   9.5205 -2.859398 15.81654     ? 
1 1 1   20   13   31 o   22.868   6.9880  -4.1713   4.8411  ?  -21.4342   8.4023   4.4074   5.9231   17.323   8.6633   28.413   10.967 -11.09071 13.97601     ? 
1 1 1   20   13   32 f   40.327   9.1074   12.516   5.9737  ?    5.6813   9.4763   17.022   7.6954   33.662   13.591   46.992   12.127 -13.33002 18.21474     ? 
1 1 1   20   13   33 o   44.054   7.8125   14.090   6.1903  ?   -3.4146   9.3920   27.534   8.2312   26.458   12.044   61.651   9.9541 -35.19270 15.62505     ? 
1 1 1   20   13   34 o   56.885   9.7359   26.441   7.2505  ?    28.522   11.398   25.026   9.3970   58.096   14.634   55.675   12.845 2.420792 19.47187     ? 
1 1 1   20   13   35 o   47.931   8.7054   19.226   5.9392  ?    11.612   8.8683   25.418   7.9978   38.431   13.673   57.430   10.779 -18.99828 17.41087     ? 
1 1 1   20   13   36 o   35.286   8.7877   9.5338   5.1167  ?    11.633   7.9464   8.0469   6.6875   37.770   12.979   32.801   11.850 4.968681 17.57532     ? 
1 1 1   20   13   37 o   23.785   7.5853  -1.7467   4.9666  ?    1.2320   8.0742  -3.5598   6.2994   26.913   11.771   20.656   9.5701 6.257059 15.17059     ? 
1 1 1   20   13   38 o   40.021   9.7503   14.274   6.2744  ?    15.277   9.8048   13.578   8.1652   40.761   14.391   39.280   13.160 1.481319 19.50064     ? 
1 1 1   20   14    0 o   22.444   9.3661   3.2000   5.2949  ?    6.7601   6.5253  -3.6628   9.0598   26.153   13.854   18.736   12.608 0.000000 0.000000     ? 
1 1 1   20   14    1 o   90.676   5.3305   54.775   6.2542  ?    59.567   10.493   52.134   7.7890   93.577   8.3599   87.776   6.6158 5.800888 10.66100     ? 
1 1 1   20   14    2 o   28.802   7.3800   4.6955   3.7514  ?    2.3332   5.8310   6.3638   4.9001   26.548   10.681   31.057   10.187 -4.509502 14.75993     ? 
1 1 1   20   14    3 o  192.989   4.7240  251.735   12.219  ?   264.380   17.652  240.102   16.931  197.641   6.6589  188.337   6.7024 9.304550 9.447925     ? 
1 1 1   20   14    4 o   96.069   5.4708   62.570   7.0337  ?    56.944   9.7519   68.670   10.155   91.543   7.9422  100.594   7.5261 -9.050751 10.94163     ? 
1 1 1   20   14    5 o   82.987   6.6067   47.726   7.0739  ?    49.791   8.9823   44.352   11.479   85.611   7.8222   80.362   10.649 5.248955 13.21338     ? 
1 1 1   20   14    6 o   68.690   7.0013   32.044   6.2990  ?    31.111   8.0317   33.535   10.153   67.542   8.8655   69.838   10.839 -2.296051 14.00254     ? 
1 1 1   20   14    7 o  324.307   6.1517  717.168   25.385  ?   717.486   31.320  716.560   43.336  325.255   7.1792  323.359   9.9918 1.895508 12.30349     ? 
1 1 1   20   14    8 o  176.403   4.7489  210.689   11.223  ?   213.222   16.312  208.412   15.466  177.372   6.8565  175.434   6.5725 1.937576 9.497886     ? 
1 1 1   20   14    9 o  115.664   5.3305   91.393   8.0814  ?    88.515   12.756   93.322   10.445  113.965   8.3446  117.364   6.6352 -3.398094 10.66109     ? 
1 1 1   20   14   10 f   83.845   5.5387   49.345   6.0270  ?    39.374   9.1099   57.107   8.0375   75.887   8.9500   91.803   6.5274 -15.91603 11.07739     ? 
1 1 1   20   14   11 o   84.733   5.9519   46.621   6.4961  ?    57.681   11.237   41.071   7.9611   91.780   9.1283   77.686   7.6402 14.09409 11.90373     ? 
1 1 1   20   14   12 o   80.395   6.1103   43.460   6.3102  ?    46.687   10.735   41.757   7.8001   82.438   9.7086   78.352   7.4221 4.086166 12.22064     ? 
1 1 1   20   14   13 o  114.687   5.0022   89.752   7.6490  ?    85.008   11.264   93.812   10.420  111.767   7.5137  117.606   6.6056 -5.838943 10.00445     ? 
1 1 1   20   14   14 o  181.857   5.2061  226.651   12.582  ?   240.513   17.028  209.987   18.671  188.234   6.7445  175.480   7.9325 12.75435 10.41218     ? 
1 1 1   20   14   15 o   25.521   6.4309   1.7897   3.5620  ?   -7.5255   5.6915   7.7876   4.5670   17.767   8.4900   33.276   9.6616 -15.50990 12.86189     ? 
1 1 1   20   14   16 f   90.334   5.3149   55.103   6.3998  ?    64.394   9.5722   47.594   8.6060   97.183   7.3434   83.484   7.6855 13.69922 10.62978     ? 
1 1 1   20   14   17 o  107.376   5.5720   79.870   7.7783  ?    74.171   12.386   83.581   9.9948  103.893   8.8886  110.859   6.7217 -6.966019 11.14399     ? 
1 1 1   20   14   18 o  152.355   5.2881  157.943   10.638  ?   160.090   16.613  156.451   13.849  153.017   8.0946  151.693   6.8068 1.323547 10.57616     ? 
1 1 1   20   14   19 o  146.079   5.6829  146.073   11.125  ?   141.807   15.907  150.157   15.565  143.917   8.2405  148.241   7.8278 -4.324249 11.36576     ? 
1 1 1   20   14   20 f   32.272   8.4401   4.8572   5.2084  ?    10.160   7.3657  -0.4456   7.3658   38.312   12.486   26.231   11.360 12.08063 16.88025     ? 
1 1 1   20   14   21 o   68.929   6.9402   33.536   6.0302  ?    23.161   8.2343   45.536   8.8556   56.500   11.261   81.358   8.1151 -24.85800 13.88031     ? 
1 1 1   20   14   22 o  101.788   6.2081   71.893   8.4410  ?    70.634   12.445   72.967   11.487  100.799   9.2049  102.778   8.3327 -1.979210 12.41626     ? 
1 1 1   20   14   23 o  101.543   6.1931   73.112   8.1553  ?    63.880   12.781   79.451   10.592   95.517   9.9764  107.569   7.3409 -12.05254 12.38615     ? 
1 1 1   20   14   24 o   32.890   8.4794   6.0041   4.7929  ?    9.5980   7.7955   3.8198   6.0774   37.455   12.856   28.326   11.060 9.128963 16.95879     ? 
1 1 1   20   14   25 f   78.503   7.4098   44.370   7.3923  ?    41.601   12.368   45.908   9.2205   75.814   12.163   81.192   8.4667 -5.378784 14.81953     ? 
1 1 1   20   14   26 o   60.189   8.3821   28.608   6.3827  ?    19.231   10.080   34.885   8.2467   49.815   14.322   70.563   8.7132 -20.74816 16.76410     ? 
1 1 1   20   14   27 o   67.286   8.2007   33.417   7.1727  ?    29.697   10.362   36.840   9.9386   62.690   12.757   71.883   10.308 -9.193333 16.40141     ? 
1 1 1   20   14   28 o   50.578   9.2255   20.375   6.4197  ?    24.365   8.2203   14.138   10.278   57.468   11.066   43.687   14.764 13.78086 18.45091     ? 
1 1 1   20   14   29 o   30.248   8.5457   3.6175   5.4264  ?    7.4380   7.6745  -0.2020   7.6736   34.108   12.634   26.389   11.510 7.718767 17.09131     ? 
1 1 1   20   14   30 o   46.802   9.0374   16.847   5.7235  ?    17.704   9.2526   16.316   7.2844   47.409   13.748   46.195   11.734 1.214684 18.07471     ? 
1 1 1   20   14   31 o   34.255   9.0281   7.2188   5.3916  ?    9.8209   8.9613   5.7424   6.7501   37.522   13.693   30.989   11.770 6.533575 18.05629     ? 
1 1 1   20   14   32 o   18.102   6.1873  -8.6889   4.3991  ?   -8.9311   7.0922  -8.5374   5.6084   19.509   9.3636   16.695   8.0902 2.813925 12.37457     ? 
1 1 1   20   14   33 o   98.905   6.3290   71.092   8.2670  ?    70.246   12.772   71.701   10.845   97.702   9.7463  100.109   8.0769 -2.406982 12.65809     ? 
1 1 1   20   14   34 o   80.104   7.3849   47.199   7.6854  ?    51.766   12.723   44.575   9.6437   82.165   11.544   78.042   9.2128 4.123520 14.76970     ? 
1 1 1   20   14   35 o   51.962   8.3013   22.927   6.4488  ?    7.9552   9.4035   36.221   8.8608   34.210   13.633   69.713   9.4761 -35.50304 16.60261     ? 
1 1 1   20   14   36 o   27.092   8.2205   2.1767   5.2541  ?    2.7724   8.3643   1.7884   6.7526   28.501   12.222   25.683   10.997 2.817402 16.44098     ? 
1 1 1   20   14   37 o   37.394   8.9940   10.235   5.7008  ?    19.173   8.9995   4.2441   7.3676   46.376   13.591   28.411   11.784 17.96513 17.98795     ? 
1 1 1   20   14   38 o   20.990   6.9643  -4.7170   5.0046  ?   -1.3001   7.2261  -7.8667   6.9379   23.116   10.539   18.865   9.1069 4.251209 13.92850     ? 
1 1 1   20   15    0 o   69.918   8.7404   34.554   7.8503  ?    34.554   7.8503   0.0000   0.0000   69.918   8.7404   69.918   8.7404 0.000000 0.000000     ? 
1 1 1   20   15    1 o  119.749   5.9929   95.137   8.4771  ?   103.329   16.814   92.344   9.8160  122.676   10.218  116.822   6.2645 5.853790 11.98577     ? 
1 1 1   20   15    2 o  186.120   5.1293  232.364   12.601  ?   250.163   19.953  220.558   16.251  191.820   7.7552  180.419   6.7154 11.40073 10.25867     ? 
1 1 1   20   15    3 o   60.162   7.0657   24.387   5.2662  ?    27.778   9.2619   22.768   6.4018   62.512   11.469   57.812   8.2558 4.700329 14.13133     ? 
1 1 1   20   15    4 o   84.304   9.9667   50.489   10.979  ?    50.200   14.847   50.838   16.310   84.838   13.048   83.770   15.070 1.068207 19.93349     ? 
1 1 1   20   15    5 o   86.725   5.3046   50.549   6.1355  ?    57.280   9.2778   45.318   8.1794   91.793   7.5355   81.657   7.4679 10.13540 10.60910     ? 
1 1 1   20   15    6 o  246.424   4.7841  411.498   15.806  ?   423.547   22.769  400.292   21.959  249.891   6.7931  242.956   6.7384 6.935135 9.568246     ? 
1 1 1   20   15    7 o  102.956   5.0729   72.055   6.9672  ?    71.536   10.387   72.480   9.3940  102.548   7.5516  103.364   6.7757 -0.8164673 10.14578     ? 
1 1 1   20   15    8 o  100.152   5.1389   68.445   6.8428  ?    65.966   10.274   70.422   9.1736   98.417   7.7828  101.886   6.7127 -3.469383 10.27781     ? 
1 1 1   20   15    9 o  163.249   4.7719  181.646   10.398  ?   169.305   15.116  192.732   14.327  157.848   7.1395  168.650   6.3334 -10.80135 9.543838     ? 
1 1 1   20   15   10 o   92.812   5.1706   58.236   6.4032  ?    61.773   9.6596   55.463   8.5523   95.268   7.5594   90.356   7.0567 4.912079 10.34124     ? 
1 1 1   20   15   11 f   76.800   5.6050   39.470   5.7200  ?    46.913   8.8036   34.032   7.5247   82.952   7.9124   70.647   7.9409 12.30437 11.21003     ? 
1 1 1   20   15   12 o   71.032   7.2834   36.794   6.3643  ?    29.680   10.217   41.305   8.1354   64.234   12.307   77.829   7.7931 -13.59531 14.56685     ? 
1 1 1   20   15   13 o   36.757   8.2450   7.3353   4.2094  ?    14.781   8.3135   4.7680   4.8815   45.234   13.007   28.281   10.136 16.95251 16.49009     ? 
1 1 1   20   15   14 o  133.542   5.2365  121.161   9.3607  ?   113.016   12.777  130.597   13.753  128.718   7.4006  138.365   7.4104 -9.647064 10.47294     ? 
1 1 1   20   15   15 f   21.661   6.6092  -0.2734   3.4273  ?   -0.2650   5.4740  -0.2788   4.3955   22.855   9.8456   20.468   8.8199 2.387508 13.21842     ? 
1 1 1   20   15   16 o   28.426   6.9622   1.8743   3.7745  ?    10.605   6.0328  -3.7419   4.8386   38.580   11.076   18.273   8.4381 20.30690 13.92442     ? 
1 1 1   20   15   17 o   86.135   6.1800   51.087   7.0441  ?    49.825   10.804   52.020   9.2903   85.035   9.4724   87.235   7.9399 -2.200356 12.35991     ? 
1 1 1   20   15   18 o   67.787   6.7250   31.878   5.9881  ?    31.161   9.4056   32.366   7.7652   66.928   10.477   68.646   8.4336 -1.718246 13.44999     ? 
1 1 1   20   15   19 o   70.115   6.7941   33.834   6.3556  ?    39.065   9.4481   29.509   8.5896   75.080   9.3820   65.151   9.8294 9.928658 13.58822     ? 
1 1 1   20   15   20 o  123.650   5.5255  102.925   9.0619  ?   121.691   14.145   89.861   11.802  132.959   7.9313  114.341   7.6954 18.61819 11.05103     ? 
1 1 1   20   15   21 o  115.985   5.7797   94.234   8.7687  ?    85.791   13.634  100.191   11.451  111.067   9.1518  120.903   7.0615 -9.835884 11.55940     ? 
1 1 1   20   15   22 o   52.637   8.4199   19.384   5.6162  ?    24.887   9.5451   16.470   6.9457   57.897   12.645   47.377   11.121 10.51933 16.83975     ? 
1 1 1   20   15   23 o   51.487   7.8978   19.377   5.2757  ?    20.991   7.9114   18.084   7.0797   53.364   11.399   49.609   10.934 3.755146 15.79552     ? 
1 1 1   20   15   24 o   48.192   8.2376   17.364   5.2659  ?    17.299   7.4528   17.428   7.4415   48.095   11.671   48.288   11.628 -0.1935692 16.47526     ? 
1 1 1   20   15   25 o   88.357   6.4961   55.341   7.5605  ?    52.888   11.681   57.110   9.9181   86.219   10.101   90.495   8.1710 -4.276794 12.99223     ? 
1 1 1   20   15   26 o   51.371   8.5969   20.505   5.7701  ?    16.762   9.3290   22.825   7.3431   46.791   13.872   55.951   10.159 -9.160873 17.19383     ? 
1 1 1   20   15   27 o   83.349   7.3829   51.603   7.7311  ?    42.436   12.651   57.068   9.7671   76.168   12.383   90.530   8.0436 -14.36271 14.76589     ? 
1 1 1   20   15   28 o   63.123   9.0154   30.032   7.3290  ?    26.397   9.7146   34.834   11.166   58.668   12.712   67.578   12.787 -8.909679 18.03087     ? 
1 1 1   20   15   29 o   24.892   7.9113  -4.3511   5.6661  ?    2.3085   8.5620  -9.5404   7.5579   29.634   12.524   20.151   9.6702 9.483217 15.82262     ? 
1 1 1   20   15   30 o   61.262   21.058   30.951   53.272  ?    38.259   92.439   27.316   65.185   62.666   30.881   59.857   28.639 2.808971 42.11652     ? 
1 1 1   20   15   31 o   26.767   7.7121   1.7015   4.8229  ?   -6.0345   7.8343   6.4226   6.1201   22.389   10.473   31.144   11.324 -8.754274 15.42422     ? 
1 1 1   20   15   32 o   50.481   9.0558   20.991   6.1384  ?    18.455   9.5349   22.786   8.0219   46.973   14.046   53.989   11.434 -7.015839 18.11159     ? 
1 1 1   20   15   33 o   35.791   8.6739   9.4743   4.9674  ?    12.206   7.8107   7.6189   6.4368   39.085   12.863   32.497   11.640 6.588181 17.34776     ? 
1 1 1   20   15   34 o   28.121   7.8502   3.0713   5.0208  ?   -5.5970   7.8901   8.9698   6.5086   22.187   10.420   34.055   11.744 -11.86755 15.70039     ? 
1 1 1   20   15   35 o   33.891   8.7086   7.4913   5.4622  ?    14.360   8.1907   1.9906   7.3301   41.166   13.144   26.616   11.428 14.55026 17.41728     ? 
1 1 1   20   15   36 f   54.862   8.6018   25.440   6.3412  ?    19.258   9.1668   31.112   8.7812   46.422   13.748   63.302   10.342 -16.87999 17.20367     ? 
1 1 1   20   15   37 o   29.017   8.3305   3.9657   5.4771  ?    10.706   7.9098  -2.2427   7.5916   35.038   12.853   22.995   10.602 12.04242 16.66091     ? 
1 1 1   20   16    0 o   45.214   11.878   16.434   6.2239  ?    0.0000   0.0000   16.434   6.2239   45.214   11.878   45.214   11.878 -0.000000 0.000000     ? 
1 1 1   20   16    1 o   51.127   7.5073   20.008   4.9714  ?    11.618   7.8182   25.704   6.4413   40.829   12.819   61.426   7.8181 -20.59713 15.01462     ? 
1 1 1   20   16    2 o  132.471   5.8120  120.524   9.6748  ?   117.445   16.818  122.047   11.828  130.788   9.5870  134.154   6.5733 -3.365906 11.62404     ? 
1 1 1   20   16    3 o   98.253   5.1240   65.037   6.7141  ?    75.599   9.9928   56.345   9.0653  105.493   7.0622   91.012   7.4260 14.48056 10.24792     ? 
1 1 1   20   16    4 o   79.143   5.4118   43.365   5.6350  ?    37.795   8.4807   47.768   7.5401   74.377   8.5010   83.908   6.6995 -9.531540 10.82360     ? 
1 1 1   20   16    5 o   47.151   7.4213   15.891   4.5592  ?    16.078   6.7554   15.734   6.1786   47.340   10.869   46.962   10.108 0.3786583 14.84255     ? 
1 1 1   20   16    6 o   79.287   6.0381   42.596   6.3932  ?    47.363   9.5909   38.784   8.5767   83.237   8.5905   75.338   8.4874 7.898132 12.07617     ? 
1 1 1   20   16    7 o  118.969   5.2624   96.069   8.3812  ?    88.151   11.560  104.844   12.169  113.784   7.5744  124.155   7.3075 -10.37109 10.52482     ? 
1 1 1   20   16    8 o   46.617   7.4112   16.135   4.7652  ?    8.2285   7.0870   22.659   6.4377   35.651   12.257   57.583   8.3351 -21.93241 14.82244     ? 
1 1 1   20   16    9 o  242.756   5.1530  400.464   16.699  ?   394.124   22.469  408.287   24.958  240.772   6.9576  244.739   7.6031 -3.966385 10.30605     ? 
1 1 1   20   16   10 o   53.642   7.3783   17.346   4.9010  ?    29.961   9.2288   12.391   5.7841   65.765   10.462   41.519   10.407 24.24589 14.75655     ? 
1 1 1   20   16   11 o   92.449   5.7422   56.813   6.8200  ?    64.339   11.720   52.959   8.3860   96.723   9.0340   88.175   7.0907 8.547836 11.48438     ? 
1 1 1   20   16   12 o   51.293   7.6312   17.300   4.6551  ?    23.051   8.9994   15.200   5.4393   56.324   12.260   46.262   9.0901 10.06290 15.26242     ? 
1 1 1   20   16   13 o   87.105   6.3309   53.279   7.1046  ?    47.383   11.399   57.024   9.0848   82.751   10.270   91.459   7.4057 -8.707565 12.66189     ? 
1 1 1   20   16   14 o   83.349   7.9137   51.703   7.4819  ?    42.624   13.854   55.442   8.8898   76.499   14.018   90.199   7.3479 -13.69995 15.82738     ? 
1 1 1   20   16   15 o  132.869   6.1834  120.688   10.987  ?   114.460   14.860  128.200   16.319  129.163   8.5775  136.575   8.9085 -7.412064 12.36672     ? 
1 1 1   20   16   16 o   23.830   7.1709  -0.4975   3.8741  ?    2.9659   6.6301  -2.2931   4.7739   28.355   11.396   19.305   8.7072 9.050049 14.34173     ? 
1 1 1   20   16   17 o   86.345   5.4631   50.688   6.2733  ?    54.508   9.6415   47.883   8.2610   89.054   8.0718   83.636   7.3640 5.417267 10.92622     ? 
1 1 1   20   16   18 o   65.834   7.7794   29.740   5.7015  ?    33.503   11.847   28.606   6.5043   67.117   13.625   64.552   7.5122 2.564682 15.55873     ? 
1 1 1   20   16   19 o   49.863   9.0457   19.118   5.2149  ?    14.602   12.543   20.061   5.7339   45.774   16.264   53.952   7.9235 -8.178474 18.09139     ? 
1 1 1   20   16   20 o   94.243   6.4838   62.051   7.8134  ?    60.874   13.110   62.700   9.7305   93.014   10.508   95.472   7.5986 -2.457863 12.96766     ? 
1 1 1   20   16   21 o  127.301   5.3630  111.652   9.0929  ?   111.740   13.685  111.583   12.167  127.143   8.0247  127.460   7.1168 -0.3161316 10.72592     ? 
1 1 1   20   16   22 o   54.970   7.3794   22.375   5.2397  ?    16.214   7.5743   28.029   7.2560   46.524   12.044   63.416   8.5304 -16.89182 14.75877     ? 
1 1 1   20   16   23 o   36.985   8.1935   9.0737   4.8981  ?    15.447   7.1633   3.4772   6.7126   45.367   11.697   28.602   11.477 16.76553 16.38700     ? 
1 1 1   20   16   24 o   40.190   8.2667   11.995   4.7217  ?    12.786   6.8539   11.279   6.5140   41.352   11.785   39.028   11.596 2.324505 16.53347     ? 
1 1 1   20   16   25 f   35.720   8.2520   8.8374   4.8133  ?    4.3853   7.0427   12.740   6.5935   30.080   11.857   41.359   11.480 -11.27852 16.50404     ? 
1 1 1   20   16   26 o   49.146   7.7332   19.112   5.4612  ?    6.7233   8.1724   29.107   7.3409   33.838   12.927   64.454   8.4913 -30.61600 15.46647     ? 
1 1 1   20   16   27 o   92.634   8.1200   59.978   8.6761  ?    69.127   17.875   57.158   9.9235   95.086   14.015   90.181   8.2040 4.905121 16.23992     ? 
1 1 1   20   16   28 o   13.258   4.7716  -7.2509   2.1896  ?   -6.6179   5.5834  -7.3660   2.3803   17.738   8.4576   8.7789   4.4205 8.958862 9.543135     ? 
1 1 1   20   16   29 o   44.208   13.364   10.503   13.305  ?    12.402   15.586   5.4010   25.544   43.421   17.465   44.996   20.232 -1.575645 26.72779     ? 
1 1 1   20   16   30 o   34.757   8.7210   8.1971   5.0556  ?    11.173   7.9537   6.1793   6.5488   38.397   12.988   31.118   11.642 7.278654 17.44208     ? 
1 1 1   20   16   31 o   36.207   8.6066   9.1837   5.1553  ?    15.201   7.8561   4.6329   6.8321   43.281   12.702   29.133   11.617 14.14800 17.21325     ? 
1 1 1   20   16   32 o   22.399   7.1033  -1.6754   4.4878  ?   -4.3810   6.7477   0.4707   6.0096   21.156   9.8371   23.641   10.250 -2.485306 14.20657     ? 
1 1 1   20   16   33 o   29.529   8.4579   4.8338   5.1261  ?    5.3628   8.1117   4.4821   6.6141   30.700   12.509   28.358   11.387 2.342562 16.91574     ? 
1 1 1   20   16   34 o   84.515   7.3018   56.814   7.4895  ?    37.374   10.898   74.216   10.310   67.565   12.485  101.465   7.5759 -33.89928 14.60363     ? 
1 1 1   20   16   35 o   33.605   8.7970   8.6647   5.4928  ?    4.5925   8.1165   12.105   7.4608   29.436   12.302   37.773   12.578 -8.336401 17.59406     ? 
1 1 1   20   16   36 o   23.713   7.6339  -1.2352   5.3694  ?    0.5651   7.5333  -3.0942   7.6550   24.870   11.099   22.555   10.484 2.315334 15.26772     ? 
1 1 1   20   17    0 o   29.024   12.969   8.3105   5.3681  ?    0.0000   0.0000   8.3105   5.3681   29.024   12.969   29.024   12.969 -0.000000 0.000000     ? 
1 1 1   20   17    1 o   95.689   5.5949   62.862   7.0464  ?    60.452   10.960   64.560   9.1997   93.943   8.6981   97.435   7.0394 -3.492126 11.18979     ? 
1 1 1   20   17    2 o   78.378   6.6105   42.683   6.5686  ?    40.749   11.149   43.712   8.1294   76.674   10.840   80.081   7.5684 -3.407120 13.22108     ? 
1 1 1   20   17    3 o   91.009   5.5400   56.483   6.7592  ?    54.865   9.3799   58.230   9.7487   89.662   7.7995   92.356   7.8697 -2.694046 11.07994     ? 
1 1 1   20   17    4 o  130.533   5.8186  114.706   9.8568  ?   109.518   12.339  123.858   16.386  126.804   7.2545  134.261   9.0993 -7.456970 11.63724     ? 
1 1 1   20   17    5 o   91.224   5.5101   56.757   6.7371  ?    54.247   9.3278   59.494   9.7410   89.117   7.8036   93.331   7.7813 -4.214798 11.02022     ? 
1 1 1   20   17    6 o   68.770   6.3829   32.200   5.8436  ?    38.278   8.7056   27.216   7.8837   74.681   8.6910   62.859   9.3506 11.82178 12.76584     ? 
1 1 1   20   17    7 o   33.744   7.2661   6.7809   3.6724  ?    12.478   6.0574   3.4702   4.6178   41.613   10.770   25.875   9.7572 15.73847 14.53224     ? 
1 1 1   20   17    8 o   64.643   5.8973   29.499   4.9240  ?    24.646   7.6795   32.887   6.4166   59.771   9.5789   69.515   6.8818 -9.744026 11.79466     ? 
1 1 1   20   17    9 o   60.246   6.1853   25.010   4.9377  ?    24.215   7.5210   25.611   6.5459   59.286   9.4580   61.206   7.9735 -1.920506 12.37052     ? 
1 1 1   20   17   10 o   25.668   7.2681   0.1709   3.7787  ?    6.5231   6.7043  -2.7865   4.5745   32.923   11.870   18.413   8.3909 14.51015 14.53613     ? 
1 1 1   20   17   11 o  128.954   6.1374  114.048   10.585  ?   114.189   14.443  113.884   15.558  129.150   8.3373  128.758   9.0088 0.3925171 12.27475     ? 
1 1 1   20   17   12 o   59.737   7.3639   25.033   5.7652  ?    25.812   8.4990   24.368   7.8464   60.087   10.949   59.388   9.8503 0.6992340 14.72774     ? 
1 1 1   20   17   13 o   57.445   8.1138   23.688   6.0103  ?    25.551   8.9943   22.184   8.0788   59.450   11.696   55.439   11.249 4.010849 16.22765     ? 
1 1 1   20   17   14 o   95.567   6.2546   66.688   7.3072  ?    52.909   12.511   73.822   9.0022   87.007   10.721  104.127   6.4455 -17.11936 12.50923     ? 
1 1 1   20   17   15 o  122.254   5.0468  103.771   8.1403  ?    90.779   12.142  114.380   10.971  114.936   7.8759  129.572   6.3127 -14.63671 10.09359     ? 
1 1 1   20   17   16 o   35.876   7.7955   9.4821   4.6800  ?   -0.2481   8.3590   13.925   5.6483   27.894   12.091   43.859   9.8431 -15.96475 15.59099     ? 
1 1 1   20   17   17 o  115.102   6.1032   91.671   8.6689  ?    92.014   15.666   91.520   10.407  114.531   10.198  115.674   6.7079 -1.143028 12.20636     ? 
1 1 1   20   17   18 o  120.780   7.8651  105.002   9.9961  ?    99.977   22.329  106.262   11.179  116.923   14.238  124.638   6.6868 -7.715668 15.73014     ? 
1 1 1   20   17   19 o  130.940   5.9323  120.845   9.2722  ?   114.139   17.412  123.499   10.955  127.351   10.194  134.529   6.0709 -7.177330 11.86454     ? 
1 1 1   20   17   20 o   42.491   8.6477   12.978   5.1005  ?    15.970   8.2298   11.112   6.4991   46.055   12.840   38.927   11.587 7.128014 17.29531     ? 
1 1 1   20   17   21 o   46.527   7.8215   16.096   4.8081  ?    16.468   6.9024   15.745   6.7014   47.037   11.116   46.016   11.006 1.021709 15.64297     ? 
1 1 1   20   17   22 o   58.871   7.1599   25.201   5.4718  ?    21.971   7.8903   28.193   7.5947   54.401   11.187   63.340   8.9393 -8.939651 14.31988     ? 
1 1 1   20   17   23 o   72.849   6.4717   37.251   6.3147  ?    36.021   8.6568   38.649   9.2316   71.618   9.0117   74.080   9.2908 -2.461586 12.94334     ? 
1 1 1   20   17   24 o   52.019   8.9018   23.580   6.4427  ?    8.6215   12.095   29.507   7.6127   39.159   15.506   64.879   8.7480 -25.72035 17.80355     ? 
1 1 1   20   17   25 o   27.618   7.7779   3.0135   4.6042  ?   -3.4818   7.9129   6.3380   5.6611   24.326   11.067   30.909   10.932 -6.582315 15.55588     ? 
1 1 1   20   17   26 o   37.652   8.0597   10.936   4.9795  ?    2.3960   8.2629   15.806   6.2399   29.329   12.344   45.974   10.366 -16.64536 16.11937     ? 
1 1 1   20   17   27 o   30.723   8.3490   4.5084   4.7184  ?    8.9169   7.9825   2.1410   5.8496   35.887   12.950   25.558   10.542 10.32900 16.69808     ? 
1 1 1   20   17   28 o   35.151   8.6952   9.1182   5.2906  ?   -0.8406   11.094   12.050   6.0192   30.415   13.528   39.888   10.928 -9.472775 17.39040     ? 
1 1 1   20   17   29 o   21.946   7.2758  -6.2363   5.1877  ?   -2.7546   8.4237  -8.3636   6.5845   25.191   11.444   18.702   8.9884 6.489550 14.55168     ? 
1 1 1   20   17   30 o   69.654   8.6695   38.513   7.8071  ?    32.720   11.292   43.818   10.806   62.926   13.762   76.383   10.547 -13.45722 17.33901     ? 
1 1 1   20   17   31 o   30.172   8.2992   4.7662   5.3929  ?   -4.1488   9.0697   9.6419   6.7074   24.987   11.544   35.357   11.927 -10.36986 16.59841     ? 
1 1 1   20   17   32 o   63.201   7.7035   31.143   6.3493  ?    31.229   9.4651   31.073   8.5614   62.321   11.754   64.081   9.9608 -1.759113 15.40699     ? 
1 1 1   20   17   33 o   48.422   7.9907   21.034   6.1589  ?    4.0326   9.7708   32.242   7.9334   30.894   13.228   65.951   8.9683 -35.05782 15.98143     ? 
1 1 1   20   17   34 o   52.703   9.1973   24.151   6.4656  ?    21.989   8.8939   26.573   9.4160   50.010   13.102   55.396   12.911 -5.386448 18.39463     ? 
1 1 1   20   18    0 o   49.262   15.554   20.943   9.0343  ?    20.943   9.0343   0.0000   0.0000   49.262   15.554   49.262   15.554 0.000000 0.000000     ? 
1 1 1   20   18    1 o   97.536   6.6637   65.300   8.5070  ?    66.538   13.649   64.513   10.878   98.017   10.382   97.056   8.3562 0.9603729 13.32731     ? 
1 1 1   20   18    2 o   20.681   6.0124   0.1161   3.0002  ?   -6.9912   5.4057   3.2801   3.6068   17.406   8.3058   23.956   8.6955 -6.549532 12.02484     ? 
1 1 1   20   18    3 f   91.906   6.3779   57.657   7.8362  ?    53.209   10.580   63.062   11.663   88.018   8.9618   95.793   9.0773 -7.774681 12.75579     ? 
1 1 1   20   18    4 o   79.341   6.6632   43.178   7.0773  ?    40.754   9.6530   45.996   10.407   76.957   9.3517   81.725   9.4940 -4.767860 13.32633     ? 
1 1 1   20   18    5 o  124.594   6.3072  107.489   10.421  ?   114.414   14.034   98.977   15.558  129.362   8.0881  119.826   9.6801 9.536034 12.61439     ? 
1 1 1   20   18    6 o  133.743   6.7056  123.428   12.002  ?   117.715   17.271  128.764   16.691  130.602   9.8595  136.883   9.0912 -6.281738 13.41114     ? 
1 1 1   20   18    7 o  222.415   6.1014  337.854   18.014  ?   329.706   23.707  348.987   27.710  219.574   8.0494  225.255   9.1713 -5.681442 12.20272     ? 
1 1 1   20   18    8 o   57.929   7.7480   24.552   5.7788  ?    16.611   8.3399   31.886   8.0147   47.721   12.776   68.136   8.7696 -20.41552 15.49604     ? 
1 1 1   20   18    9 o   71.911   6.8446   35.958   6.5531  ?    31.395   9.3368   40.388   9.1997   67.232   10.354   76.590   8.9552 -9.357201 13.68925     ? 
1 1 1   20   18   10 f  101.672   5.7573   70.973   7.8219  ?    70.678   11.554   71.223   10.628  101.372   8.4974  101.971   7.7703 -0.5982361 11.51455     ? 
1 1 1   20   18   11 o   96.178   5.5970   63.535   7.2076  ?    58.991   10.151   68.156   10.236   92.634   8.1694   99.721   7.6529 -7.086227 11.19401     ? 
1 1 1   20   18   12 o   42.589   7.8162   13.149   4.4729  ?    13.813   6.8137   12.647   5.9294   43.464   11.507   41.713   10.581 1.750202 15.63245     ? 
1 1 1   20   18   13 o   29.331   7.6649   4.3398   3.4909  ?    6.9821   7.2545   3.5436   3.9823   33.777   12.321   24.885   9.1209 8.891994 15.32974     ? 
1 1 1   20   18   14 o   62.954   10.284   29.457   6.8371  ?    29.099   16.727   29.529   7.4915   60.594   18.705   65.314   8.5515 -4.719620 20.56752     ? 
1 1 1   20   18   15 o   94.459   10.277   67.325   11.041  ?    63.038   20.998   68.963   12.980   89.577   18.099   99.341   9.7417 -9.763847 20.55454     ? 
1 1 1   20   18   16 o   38.549   8.6403   10.621   5.0055  ?    10.639   6.8386   10.601   7.3462   38.482   11.974   38.617   12.460 -0.1350441 17.28062     ? 
1 1 1   20   18   17 o   62.037   6.5616   26.795   5.4468  ?    29.469   7.9662   24.448   7.4642   64.969   9.1416   59.104   9.4154 5.864296 13.12325     ? 
1 1 1   20   18   18 o   40.300   7.9334   12.167   4.5636  ?    8.6680   6.8028   15.030   6.1537   35.384   12.011   45.217   10.368 -9.832783 15.86677     ? 
1 1 1   20   18   19 o   65.349   7.6009   30.655   6.0964  ?    31.851   10.632   30.069   7.4413   65.093   12.633   65.606   8.4564 -0.5127029 15.20189     ? 
1 1 1   20   18   20 o   54.927   7.3448   22.011   4.9320  ?    21.504   8.6854   22.253   5.9917   53.298   12.385   56.556   7.8984 -3.258686 14.68952     ? 
1 1 1   20   18   21 o   71.338   6.1279   35.624   5.8611  ?    35.642   8.4082   35.608   8.1744   71.312   8.7906   71.365   8.5398 -0.5313110E-01 12.25574     ? 
1 1 1   20   18   22 f   29.804   7.8046   4.5751   4.3449  ?    8.5236   6.3094   1.0138   5.9920   34.791   11.566   24.816   10.482 9.974949 15.60919     ? 
1 1 1   20   18   23 o   33.076   7.8366   7.5887   4.2380  ?    4.6122   6.2978   10.052   5.7294   29.275   11.306   36.877   10.855 -7.601496 15.67324     ? 
1 1 1   20   18   24 o   75.498   6.3665   40.626   6.4116  ?    44.677   8.9913   36.435   9.1455   79.604   8.4210   71.391   9.5508 8.213013 12.73305     ? 
1 1 1   20   18   25 o   35.880   8.3650   9.4284   4.6606  ?    8.9618   7.0202   9.7961   6.2322   35.417   12.198   36.342   11.450 -0.9251976 16.73004     ? 
1 1 1   20   18   26 o   84.004   6.0789   49.814   6.7800  ?    59.696   9.8844   41.032   9.3175   92.150   7.9970   75.857   9.1575 16.29267 12.15776     ? 
1 1 1   20   18   27 o   66.998   7.2531   33.483   6.2482  ?    28.349   9.1038   38.055   8.5910   60.979   11.554   73.018   8.7718 -12.03940 14.50617     ? 
1 1 1   20   18   28 o   52.675   8.8244   22.162   6.0039  ?    22.506   9.7979   21.954   7.5974   52.072   13.805   53.278   10.996 -1.205936 17.64876     ? 
1 1 1   20   18   29 o   52.902   8.4931   23.647   6.1711  ?    13.670   9.5399   30.826   8.0923   40.948   14.212   64.855   9.3026 -23.90724 16.98625     ? 
1 1 1   20   18   30 o   30.270   8.5694   3.9601   5.4257  ?   -0.2602   7.1167   9.8177   8.3844   24.642   10.904   35.898   13.223 -11.25536 17.13882     ? 
1 1 1   20   18   31 o   35.413   8.8585   9.1069   5.9573  ?    15.877   8.0116   0.7342   8.9095   43.305   12.859   27.521   12.188 15.78381 17.71710     ? 
1 1 1   20   18   32 o   51.274   8.4616   22.143   6.0420  ?    14.082   8.8298   29.241   8.2854   40.505   13.684   62.043   9.9563 -21.53794 16.92314     ? 
1 1 1   20   18   33 o   24.604   7.6178   0.4432   4.9651  ?   -3.5341   7.2160   4.0194   6.8424   21.825   10.156   27.384   11.357 -5.558920 15.23561     ? 
1 1 1   20   19    0 o   6.4218   4.7467 -10.5376   3.1785  ?    0.0000   0.0000 -10.5376   3.1785   6.4218   4.7467   6.4218   4.7467 -0.000000 0.000000     ? 
1 1 1   20   19    1 o   41.335   8.1908   12.221   4.6359  ?    11.864   5.9105   12.793   7.4737   40.543   10.709   42.127   12.396 -1.584511 16.38164     ? 
1 1 1   20   19    2 o   80.722   7.5753   44.583   7.8843  ?    42.448   9.7817   48.541   13.321   78.395   9.3026   83.050   11.958 -4.655220 15.15061     ? 
1 1 1   20   19    3 o   50.253   7.8356   18.248   5.1322  ?    19.190   7.5138   17.423   7.0267   51.456   11.204   49.050   10.957 2.405052 15.67129     ? 
1 1 1   20   19    4 o   85.079   5.5521   49.690   6.3125  ?    44.592   8.8785   54.901   8.9768   80.572   8.2154   89.585   7.4707 -9.013077 11.10426     ? 
1 1 1   20   19    5 o   83.010   5.3740   47.245   5.9201  ?    46.823   9.0258   47.563   7.8429   82.555   8.1511   83.465   7.0056 -0.9100494 10.74798     ? 
1 1 1   20   19    6 o   85.738   5.4578   53.191   5.9205  ?    37.968   9.0731   64.480   7.8133   74.081   9.1311   97.395   5.9810 -23.31490 10.91555     ? 
1 1 1   20   19    7 o   77.078   5.4357   40.694   5.5141  ?    41.172   8.6946   40.372   7.1318   77.290   8.3869   76.867   6.9172 0.4225311 10.87147     ? 
1 1 1   20   19    8 o   22.343   6.0850   1.8296   2.9209  ?   -7.9057   6.1603   4.6531   3.3176   18.502   8.8390   26.185   8.3654 -7.683029 12.16998     ? 
1 1 1   20   19    9 o  161.080   5.6450  172.353   11.448  ?   197.431   20.569  161.099   13.779  168.630   9.0937  153.530   6.6910 15.10033 11.29005     ? 
1 1 1   20   19   10 o   61.335   7.7337   28.314   5.4075  ?    24.085   10.294   29.926   6.3549   56.609   13.704   66.062   7.1719 -9.452988 15.46742     ? 
1 1 1   20   19   11 o  137.608   5.9162  132.530   10.013  ?   126.666   17.968  135.172   12.059  134.511   9.9589  140.705   6.3896 -6.193542 11.83244     ? 
1 1 1   20   19   12 o   56.194   7.9727   24.085   5.2437  ?    19.750   9.9520   25.750   6.1697   51.185   14.063   61.202   7.5157 -10.01719 15.94531     ? 
1 1 1   20   19   13 o   79.150   6.1868   46.261   6.0351  ?    34.960   9.9889   52.758   7.5737   70.429   10.574   87.872   6.4259 -17.44301 12.37352     ? 
1 1 1   20   19   14 o   97.135   5.6087   65.242   7.2878  ?    59.386   10.229   71.280   10.386   92.593   8.2362  101.677   7.6155 -9.083664 11.21741     ? 
1 1 1   20   19   15 o   28.936   7.9432   4.3585   4.3144  ?    0.4857   8.1487   5.8671   5.0858   27.959   12.028   29.913   10.377 -1.954187 15.88630     ? 
1 1 1   20   19   16 o   28.464   6.9389   3.3808   3.1254  ?    9.9283   5.9474   0.8828   3.6736   36.880   11.108   20.049   8.3185 16.83092 13.87785     ? 
1 1 1   20   19   17 o   66.587   8.0434   33.164   6.7601  ?    36.067   8.7682   28.909   10.615   71.587   9.1316   61.586   13.244 10.00151 16.08673     ? 
1 1 1   20   19   18 o   98.728   5.7336   67.883   7.5636  ?    60.312   10.518   75.990   10.884   92.875   8.4435  104.582   7.7591 -11.70760 11.46722     ? 
1 1 1   20   19   19 o   85.622   6.2964   51.195   6.5369  ?    51.933   12.180   50.896   7.7472   85.244   10.652   86.001   6.7162 -0.7561417 12.59273     ? 
1 1 1   20   19   20 o   53.179   7.5179   20.834   4.9340  ?    19.748   8.6241   21.363   6.0158   50.976   12.668   55.382   8.0984 -4.406162 15.03582     ? 
1 1 1   20   19   21 o  127.938   5.2080  113.658   8.9346  ?   113.801   12.494  113.508   12.782  128.075   7.2729  127.801   7.4565 0.2740860 10.41606     ? 
1 1 1   20   19   22 o   44.104   8.0144   14.870   4.8294  ?    11.834   6.9654   17.680   6.7018   39.584   12.044   48.624   10.577 -9.039841 16.02881     ? 
1 1 1   20   19   23 o   33.744   8.3656   7.8999   4.6683  ?    7.9954   6.9199   7.8201   6.3243   34.056   12.082   33.432   11.574 0.6237221 16.73126     ? 
1 1 1   20   19   24 f   31.029   6.2277  -1.0110   4.2871  ?    17.145   6.3875 -15.8935   5.7831   47.933   10.246   14.126   7.0824 33.80690 12.45539     ? 
1 1 1   20   19   25 o   33.374   7.4553   5.4459   4.6939  ?    15.800   6.8130  -3.9104   6.4762   45.473   11.235   21.275   9.8024 24.19771 14.91051     ? 
1 1 1   20   19   26 o   36.146   8.0581   9.6713   4.7810  ?    3.8423   6.9723   14.845   6.5684   28.608   11.620   43.685   11.167 -15.07662 16.11611     ? 
1 1 1   20   19   27 o   23.048   7.2105  -1.1589   4.5775  ?   -7.1072   7.6174   2.2032   5.7268   21.115   10.014   24.981   10.377 -3.866409 14.42095     ? 
1 1 1   20   19   28 o   25.699   7.7302   1.4373   4.7984  ?   -4.7667   8.4950   4.3442   5.8149   23.798   11.056   27.601   10.807 -3.802771 15.46049     ? 
1 1 1   20   19   29 o   35.846   9.0419   9.4954   5.4094  ?    13.683   8.7454   6.9004   6.8844   40.274   13.619   31.418   11.898 8.856401 18.08383     ? 
1 1 1   20   19   30 o   32.449   8.3675   4.6918   5.8955  ?   -7.5237   8.6214   15.421   8.0800   22.234   10.576   42.663   12.970 -20.42844 16.73508     ? 
1 1 1   20   19   31 o   38.413   9.7692   12.272   6.5461  ?    8.5293   9.0072   16.461   9.5300   33.987   13.406   42.840   14.214 -8.852810 19.53832     ? 
1 1 1   20   19   32 o   23.817   7.8259  -3.0922   6.0423  ?    1.4934   6.8612 -18.9354   12.753   24.861   10.863   22.774   11.269 2.086262 15.65187     ? 
1 1 1   20   20    0 o   79.555   8.7528   44.628   9.0515  ?    44.628   9.0515   0.0000   0.0000   79.555   8.7528   79.555   8.7528 0.000000 0.000000     ? 
1 1 1   20   20    1 o   76.598   6.7416   39.052   6.7518  ?    49.898   11.178   32.820   8.4720   84.490   9.8631   68.706   9.1933 15.78462 13.48322     ? 
1 1 1   20   20    2 o  102.960   5.9089   72.940   7.6270  ?    74.157   13.444   72.363   9.2615  103.051   9.7266  102.870   6.7123 0.1811752 11.81787     ? 
1 1 1   20   20    3 o   64.619   7.3611   31.736   5.5261  ?    24.900   9.8044   34.920   6.6899   57.839   12.959   71.399   6.9856 -13.56037 14.72216     ? 
1 1 1   20   20    4 o   93.423   6.3843   59.578   7.8289  ?    65.724   12.662   55.773   9.9613   96.994   9.7324   89.853   8.2653 7.141281 12.76853     ? 
1 1 1   20   20    5 o   26.261   6.7916   4.0488   3.2231  ?   -1.2506   6.2993   5.9281   3.7513   23.424   10.317   29.097   8.8352 -5.672838 13.58314     ? 
1 1 1   20   20    6 o   83.883   6.5000   50.539   6.5590  ?    45.090   11.960   52.882   7.8437   79.823   11.171   87.943   6.6496 -8.120255 13.00002     ? 
1 1 1   20   20    7 o   66.514   7.2477   32.324   5.5105  ?    29.540   10.417   33.406   6.4935   63.189   12.730   69.838   6.9321 -6.648472 14.49548     ? 
1 1 1   20   20    8 o  155.064   5.1877  167.949   10.461  ?   152.193   16.506  178.528   13.525  148.374   8.2937  161.754   6.2339 -13.38049 10.37535     ? 
1 1 1   20   20    9 o   78.607   5.4309   41.930   5.6030  ?    45.602   9.0447   39.644   7.1375   81.182   8.3064   76.033   6.9988 5.148842 10.86182     ? 
1 1 1   20   20   10 o   37.351   7.4531   9.7683   3.6871  ?    11.171   6.6224   9.1381   4.4387   39.165   11.705   35.537   9.2297 3.628117 14.90620     ? 
1 1 1   20   20   11 o  108.107   5.0802   81.217   7.2384  ?    75.710   11.093   85.300   9.5520  104.591   7.9075  111.623   6.3799 -7.031921 10.16030     ? 
1 1 1   20   20   12 o  110.215   5.0697   84.049   7.4063  ?    81.584   11.272   85.923   9.8246  108.538   7.7429  111.892   6.5462 -3.354279 10.13932     ? 
1 1 1   20   20   13 o  118.597   5.2807   97.173   8.1659  ?    98.080   13.201   96.611   10.393  118.614   8.2972  118.581   6.5344 0.3336334E-01 10.56138     ? 
1 1 1   20   20   14 o  110.102   5.4277   85.348   7.7294  ?    79.062   12.435   89.306   9.8671  106.206   8.7292  113.999   6.4530 -7.792747 10.85547     ? 
1 1 1   20   20   15 o   62.376   6.7298   24.291   5.2114  ?    36.931   9.9658   19.534   6.1139   71.947   10.327   52.805   8.6322 19.14291 13.45964     ? 
1 1 1   20   20   16 o   94.610   5.8324   59.327   7.0635  ?    72.982   12.391   52.753   8.5972  101.896   9.0660   87.324   7.3401 14.57249 11.66482     ? 
1 1 1   20   20   17 o   61.858   7.7178   27.091   6.2000  ?    23.863   7.9939   31.966   9.8220   56.958   10.860   66.759   10.969 -9.801689 15.43564     ? 
1 1 1   20   20   18 o   27.930   7.4666   3.5042   3.9091  ?    7.3945   6.1210   0.8246   5.0800   32.959   11.387   22.900   9.6606 10.05881 14.93327     ? 
1 1 1   20   20   19 o   49.070   8.5698   19.145   5.6103  ?    14.419   9.1315   22.011   7.1107   43.400   13.880   54.740   10.055 -11.33950 17.13959     ? 
1 1 1   20   20   20 o   81.283   6.3659   47.060   6.8303  ?    46.033   10.552   47.800   8.9610   80.087   9.8228   82.479   8.1000 -2.391891 12.73179     ? 
1 1 1   20   20   21 o   34.268   7.7001   8.6833   3.8310  ?    7.0317   7.1814   9.3402   4.5294   33.001   12.222   35.534   9.3694 -2.532772 15.40029     ? 
1 1 1   20   20   22 o   25.526   7.1799  -0.1470   4.1505  ?    7.6306   6.3339  -6.0000   5.4946   33.143   11.576   17.909   8.4966 15.23352 14.35978     ? 
1 1 1   20   20   23 o   46.805   8.7935   16.685   5.4699  ?    18.761   9.0205   15.478   6.8789   48.652   13.398   44.957   11.393 3.695553 17.58705     ? 
1 1 1   20   20   24 o   27.047   6.1202   0.4026   3.8818  ?  -14.6295   5.9228   11.721   5.1394   14.747   7.3598   39.346   9.7806 -24.59889 12.24036     ? 
1 1 1   20   20   25 o   35.175   8.7692   9.3570   5.3035  ?    5.7977   8.3768   11.738   6.8517   31.836   12.804   38.515   11.985 -6.678442 17.53847     ? 
1 1 1   20   20   26 o   27.925   7.5707   4.4675   4.1511  ?    1.0775   6.3400   7.0112   5.4920   24.752   10.628   31.097   10.784 -6.344818 15.14132     ? 
1 1 1   20   20   27 o   40.253   8.5191   13.270   5.1951  ?    8.6392   7.6077   17.316   7.1114   34.074   12.588   46.431   11.483 -12.35706 17.03829     ? 
1 1 1   20   20   28 o   62.800   8.3793   31.498   6.7226  ?    32.247   10.800   31.024   8.5897   61.684   13.434   63.917   10.019 -2.232944 16.75869     ? 
1 1 1   20   20   29 o   45.099   9.0372   17.178   5.7631  ?    20.049   8.2959   14.499   8.0119   48.867   12.582   41.331   12.976 7.535240 18.07442     ? 
1 1 1   20   20   30 o   55.033   9.4432   27.117   7.0325  ?    33.537   9.9729   20.767   9.9182   63.020   12.239   47.047   14.384 15.97267 18.88646     ? 
1 1 1   20   21    0 o   8.7864   6.0879  -2.0550   2.4763  ?    0.0000   0.0000  -2.0550   2.4763   8.7864   6.0879   8.7864   6.0879 -0.000000 0.000000     ? 
1 1 1   20   21    1 o   32.413   7.0908   7.4014   3.3283  ?    7.1649   5.4987   7.5381   4.1813   32.402   10.799   32.423   9.1924 -0.2093887E-01 14.18160     ? 
1 1 1   20   21    2 o   66.706   8.0581   29.063   6.0954  ?    38.851   12.785   26.183   6.9343   71.971   13.745   61.441   8.4144 10.52981 16.11615     ? 
1 1 1   20   21    3 o   29.236   7.9800   4.6877   3.3136  ?    0.4584   10.313   5.1745   3.4991   31.127   13.461   27.345   8.5741 3.782742 15.96006     ? 
1 1 1   20   21    4 o  134.766   5.2054  124.201   9.1676  ?   129.156   14.843  121.145   11.657  136.546   8.1043  132.986   6.5350 3.559555 10.41087     ? 
1 1 1   20   21    5 f   64.689   6.5134   28.475   5.5716  ?    35.601   8.7354   23.588   7.2340   71.347   9.1282   58.031   9.2938 13.31575 13.02685     ? 
1 1 1   20   21    6 o   53.240   6.3985   19.463   4.3224  ?    22.683   7.2547   17.691   5.3820   55.958   10.034   50.522   7.9421 5.436253 12.79708     ? 
1 1 1   20   21    7 o   51.128   6.6931   19.000   4.2045  ?    17.764   7.2455   19.628   5.1626   48.913   11.275   53.344   7.2155 -4.430901 13.38614     ? 
1 1 1   20   21    8 o   34.358   7.0856   8.7476   3.3062  ?    6.9700   6.3402   9.4115   3.8747   32.608   11.566   36.108   8.1889 -3.499691 14.17120     ? 
1 1 1   20   21    9 o   70.071   5.8428   36.041   5.0974  ?    28.392   8.3958   40.507   6.4151   63.287   9.8907   76.854   6.2231 -13.56752 11.68558     ? 
1 1 1   20   21   10 o   59.397   6.0117   24.083   4.6078  ?    26.865   7.8068   22.596   5.7081   61.683   9.4360   57.112   7.4515 4.570843 12.02341     ? 
1 1 1   20   21   11 o  116.807   4.9680   94.400   7.6880  ?    92.883   11.768   95.529   10.155  115.711   7.5823  117.903   6.4212 -2.192543 9.935947     ? 
1 1 1   20   21   12 o  111.518   5.0270   86.702   7.3882  ?    80.993   11.330   90.925   9.7453  107.951   7.8248  115.085   6.3133 -7.133453 10.05406     ? 
1 1 1   20   21   13 o   37.281   6.6927   11.321   3.6704  ?    3.0308   6.6753   14.914   4.3943   28.068   11.380   46.494   7.0465 -18.42620 13.38533     ? 
1 1 1   20   21   14 f   61.273   6.5513   27.000   4.8832  ?    25.990   8.4744   27.502   5.9749   59.413   11.040   63.133   7.0558 -3.719727 13.10256     ? 
1 1 1   20   21   15 o   39.309   7.6563   10.745   4.0340  ?    14.487   6.8614   8.7677   4.9869   43.944   11.506   34.674   10.104 9.270550 15.31262     ? 
1 1 1   20   21   16 o   47.547   7.8185   17.402   4.5046  ?    14.678   8.9094   18.337   5.2211   43.774   13.674   51.319   7.5850 -7.544895 15.63705     ? 
1 1 1   20   21   17 o   30.722   7.1110   5.2362   3.2806  ?    10.905   5.9885   2.8053   3.9214   38.150   11.060   23.295   8.9413 14.85483 14.22209     ? 
1 1 1   20   21   18 o   34.327   7.6841   7.3236   4.3087  ?    14.180   6.6138   2.2676   5.6793   43.206   11.288   25.449   10.429 17.75673 15.36825     ? 
1 1 1   20   21   19 o   51.576   8.5339   20.676   5.8589  ?    16.155   8.4416   24.878   8.1383   45.497   13.114   57.654   10.924 -12.15705 17.06778     ? 
1 1 1   20   21   20 o   80.246   12.125   63.944   12.153  ?    31.503   23.320   76.039   14.239   58.089   21.922  102.402   10.367 -44.31312 24.24933     ? 
1 1 1   20   21   21 o   28.204   7.9453   3.9370   4.4719  ?    1.6625   7.5922   5.1453   5.5337   27.585   11.732   28.824   10.718 -1.238497 15.89061     ? 
1 1 1   20   21   22 o   29.759   7.9697   3.8496   4.2848  ?    10.271   7.5584   0.8088   5.2013   36.797   12.658   22.721   9.6878 14.07599 15.93944     ? 
1 1 1   20   21   23 o   76.073   6.1673   42.027   6.2787  ?    41.113   9.1153   42.852   8.6611   75.062   9.0537   77.083   8.3770 -2.021317 12.33463     ? 
1 1 1   20   21   24 o   87.014   5.9937   54.892   6.9670  ?    51.066   10.029   58.460   9.6856   83.730   8.9302   90.298   7.9969 -6.568512 11.98748     ? 
1 1 1   20   21   25 o   38.616   8.6214   11.971   4.9832  ?    13.054   7.3816   11.064   6.7547   40.000   12.439   37.232   11.941 2.767902 17.24276     ? 
1 1 1   20   21   26 o   42.695   8.6108   15.195   5.1949  ?    13.833   7.5969   16.391   7.1196   40.658   12.615   44.733   11.724 -4.075775 17.22161     ? 
1 1 1   20   21   27 o   41.543   8.1033   14.359   5.1225  ?    6.9489   7.5599   20.649   6.9653   31.818   12.360   51.267   10.483 -19.44875 16.20657     ? 
1 1 1   20   21   28 o   19.091   6.3510  -3.9698   3.9946  ?   -7.3357   7.1472  -2.4408   4.8172   19.752   9.4590   18.429   8.4775 1.322670 12.70201     ? 
1 1 1   20   21   29 o   30.166   8.4260   6.6295   5.0538  ?    5.7037   7.2678   7.4962   7.0323   29.232   11.867   31.101   11.965 -1.868231 16.85202     ? 
1 1 1   20   22    0 o   25.515   13.248   6.7349   5.8780  ?    6.7349   5.8780   0.0000   0.0000   25.515   13.248   25.515   13.248 0.000000 0.000000     ? 
1 1 1   20   22    1 f  106.483   5.0709   78.376   7.2055  ?    88.915   10.349   68.459   10.038  113.595   6.7922   99.371   7.5315 14.22355 10.14186     ? 
1 1 1   20   22    2 o   87.427   5.2222   53.347   6.0680  ?    46.576   8.7401   59.647   8.4312   81.804   7.9656   93.051   6.7553 -11.24678 10.44439     ? 
1 1 1   20   22    3 o   42.655   7.3686   14.696   4.5328  ?    5.6978   7.6120   19.639   5.6423   32.181   12.430   53.129   7.9176 -20.94794 14.73713     ? 
1 1 1   20   22    4 o   62.970   8.0058   24.538   5.7179  ?    39.121   12.360   20.567   6.4496   71.826   13.320   54.114   8.8859 17.71209 16.01153     ? 
1 1 1   20   22    5 o   39.425   7.9021   11.148   4.5057  ?    7.2927   6.0963   15.789   6.6887   32.809   11.363   46.041   10.984 -13.23195 15.80423     ? 
1 1 1   20   22    6 o   69.090   9.8712   33.657   7.4291  ?    31.714   8.3189   41.311   16.510   67.080   9.2458   71.099   17.444 -4.018661 19.74238     ? 
1 1 1   20   22    7 o   69.777   7.0148   34.712   6.4116  ?    35.408   8.2932   33.678   10.109   71.094   8.6970   68.461   11.009 2.633087 14.02950     ? 
1 1 1   20   22    8 o   32.566   8.4266   6.3604   4.8363  ?    4.3242   6.5175   8.8556   7.2147   29.332   11.453   35.800   12.363 -6.467672 16.85316     ? 
1 1 1   20   22    9 o   44.750   8.6455   15.159   5.3247  ?    15.976   7.0491   14.074   8.1255   46.237   11.431   43.263   12.974 2.973839 17.29109     ? 
1 1 1   20   22   10 o   77.141   6.9559   42.717   6.9483  ?    44.647   8.8934   39.693   11.132   80.006   8.2875   74.275   11.174 5.730461 13.91181     ? 
1 1 1   20   22   11 o   64.377   7.2720   29.100   6.1619  ?    27.245   7.8885   32.004   9.8688   62.080   9.4738   66.674   11.035 -4.594872 14.54404     ? 
1 1 1   20   22   12 o   44.442   8.6803   15.395   5.3819  ?    17.470   6.8729   12.108   8.6532   48.391   10.856   40.493   13.548 7.897491 17.36065     ? 
1 1 1   20   22   13 o   34.425   8.4735   8.2970   4.9068  ?    10.374   6.2527   4.9673   7.9167   37.362   11.420   31.488   12.521 5.873890 16.94693     ? 
1 1 1   20   22   14 o   17.438   5.5212  -0.3957   1.9692  ?   -0.8856   5.0343  -0.3072   2.1397   20.894   9.2118   13.982   6.0890 6.911792 11.04235     ? 
1 1 1   20   22   15 o   48.101   7.1755   16.838   4.3683  ?    18.838   7.1864   15.666   5.5014   49.985   11.016   46.216   9.1981 3.769444 14.35100     ? 
1 1 1   20   22   16 o   67.442   7.8365   37.398   5.9007  ?    25.404   10.702   42.638   7.0730   56.460   14.157   78.424   6.7241 -21.96339 15.67294     ? 
1 1 1   20   22   17 o   54.785   11.581   25.297   8.9990  ?    22.845   15.724   26.492   10.974   51.997   18.235   57.573   14.280 -5.575512 23.16127     ? 
1 1 1   20   22   18 o   33.782   7.7271   8.4472   4.0425  ?    6.1884   6.5248   9.8544   5.1500   31.263   11.636   36.300   10.171 -5.036501 15.45420     ? 
1 1 1   20   22   19 o   27.226   6.6092   5.1478   3.2249  ?   -2.2368   6.4696   7.5893   3.7200   22.394   10.115   32.058   8.5096 -9.663652 13.21841     ? 
1 1 1   20   22   20 o   95.332   6.4187   70.237   7.4738  ?    52.682   12.393   80.271   9.3692   83.563   11.057  107.100   6.5221 -23.53686 12.83737     ? 
1 1 1   20   22   21 o   36.846   8.6198   10.370   4.7457  ?    11.071   8.4089   10.043   5.7487   37.692   13.325   36.000   10.939 1.692703 17.23968     ? 
1 1 1   20   22   22 o   37.801   8.9403   10.162   5.2048  ?    16.029   8.8412   7.0497   6.4388   43.908   13.607   31.695   11.601 12.21224 17.88058     ? 
1 1 1   20   22   23 o   50.102   8.9027   20.714   5.9047  ?    20.741   7.6347   20.674   9.3148   50.950   11.451   49.253   13.635 1.697014 17.80543     ? 
1 1 1   20   22   24 o   70.277   7.1984   36.933   6.6082  ?    40.867   10.803   34.582   8.3531   72.391   11.126   68.164   9.1362 4.226303 14.39673     ? 
1 1 1   20   22   25 o   22.099   6.8319   0.0581   3.8834  ?   -2.5938   6.2005   1.7697   4.9814   21.153   9.6889   23.045   9.6346 -1.891678 13.66386     ? 
1 1 1   20   22   26 f   46.968   8.8388   18.876   5.7208  ?    15.991   8.0859   21.768   8.0950   42.898   12.960   51.038   12.023 -8.139259 17.67762     ? 
1 1 1   20   22   27 o   22.348   7.0601  -0.2342   4.2980  ?   -0.2303   6.4704  -0.2373   5.7498   22.902   10.249   21.793   9.7133 1.109072 14.12030     ? 
1 1 1   20   23    0 o   50.280   10.444   19.415   6.2126  ?    19.415   6.2126   0.0000   0.0000   50.280   10.444   50.280   10.444 0.000000 0.000000     ? 
1 1 1   20   23    1 f   54.930   6.4536   21.399   4.6485  ?    23.415   6.8132   19.643   6.3583   57.786   8.7903   52.074   9.4513 5.711338 12.90725     ? 
1 1 1   20   23    2 o   54.202   9.1585   21.224   5.7604  ?    20.625   6.5029   23.408   12.414   54.184   8.9478   54.220   15.983 -0.3611374E-01 18.31694     ? 
1 1 1   20   23    3 o  132.607   6.0429  123.037   10.746  ?   125.681   15.373  120.510   15.028  133.995   8.5536  131.219   8.5384 2.775940 12.08585     ? 
1 1 1   20   23    4 o   57.031   8.1682   23.899   6.1378  ?    29.419   8.9319   18.961   8.4485   64.167   10.378   49.894   12.617 14.27308 16.33633     ? 
1 1 1   20   23    5 o   26.337   7.8962   1.9797   4.3454  ?   -9.2498   11.066   4.0270   4.7250   26.177   12.309   26.496   9.8938 -0.3185596 15.79246     ? 
1 1 1   20   23    6 o  110.055   6.2716   83.566   9.0470  ?    77.368   11.464   93.796   14.729  105.188   8.1257  114.923   9.5554 -9.734764 12.54328     ? 
1 1 1   20   23    7 o   89.562   9.7586   54.134   9.1410  ?    49.603   10.117   74.281   21.334   83.754   9.0056   95.369   17.315 -11.61562 19.51724     ? 
1 1 1   20   23    8 o   51.168   8.8496   20.070   5.9296  ?    19.867   7.6184   20.382   9.4440   51.319   11.367   51.018   13.566 0.3009377 17.69913     ? 
1 1 1   20   23    9 o   32.382   8.2025   6.9837   4.5923  ?    8.6577   6.0780   4.7567   7.0104   34.597   11.345   30.166   11.850 4.430506 16.40501     ? 
1 1 1   20   23   10 o   50.705   9.0198   19.952   6.0156  ?    20.049   7.6374   19.792   9.7634   51.455   11.369   49.956   14.006 1.498753 18.03960     ? 
1 1 1   20   23   11 o   24.639   7.3282   1.3579   4.1028  ?    2.6027   5.2249  -0.6442   6.6262   25.123   10.110   24.154   10.611 0.9686375 14.65631     ? 
1 1 1   20   23   12 o   23.619   6.6605   0.7397   3.7368  ?    5.5885   4.7194  -7.4090   6.1180   28.811   9.9965   18.426   8.8043 10.38555 13.32092     ? 
1 1 1   20   23   13 o   33.229   9.6566   0.5576   7.2637  ?   -7.1949   9.2412   13.090   11.750   24.191   11.334   42.267   15.638 -18.07691 19.31323     ? 
1 1 1   20   23   14 o   30.481   8.4170   5.0892   4.9770  ?    6.0485   6.5164   3.7462   7.7104   31.125   11.620   29.837   12.181 1.288231 16.83399     ? 
1 1 1   20   23   15 o   61.213   8.6013   27.586   6.6432  ?    23.599   8.3295   34.555   11.012   55.626   11.542   66.801   12.756 -11.17464 17.20254     ? 
1 1 1   20   23   16 o   40.480   9.2188   12.972   5.7614  ?    14.835   7.4276   10.157   9.1288   43.460   12.227   37.500   13.800 5.960411 18.43753     ? 
1 1 1   20   23   17 o   45.158   7.7450   18.100   4.2859  ?    9.4209   9.5939   20.264   4.7905   36.534   13.994   53.783   6.6407 -17.24940 15.49009     ? 
1 1 1   20   23   18 o   35.530   7.3675   6.5727   3.7174  ?    18.149   7.2817   2.4922   4.3232   47.916   11.480   23.143   9.2370 24.77306 14.73507     ? 
1 1 1   20   23   19 o   80.451   6.1351   46.567   6.5946  ?    51.417   9.8578   42.639   8.8723   84.176   8.7311   76.727   8.6212 7.449005 12.27018     ? 
1 1 1   20   23   20 o   54.291   7.2171   21.837   4.9391  ?    24.462   8.3546   20.427   6.1238   55.586   11.581   52.996   8.6150 2.590416 14.43423     ? 
1 1 1   20   23   21 f   74.782   7.2197   44.797   6.1129  ?    37.139   11.138   48.098   7.3127   67.142   12.835   82.422   6.6147 -15.28053 14.43938     ? 
1 1 1   20   23   22 o   66.071   7.8064   34.066   6.4972  ?    34.794   10.653   33.635   8.1985   64.888   12.695   67.254   9.0885 -2.365875 15.61287     ? 
1 1 1   20   23   23 o   26.227   7.6416   2.9575   4.4908  ?   -2.8494   8.0992   5.5354   5.3963   24.015   11.027   28.439   10.582 -4.424208 15.28329     ? 
1 1 1   20   23   24 o   71.728   7.5765   39.440   7.1694  ?    34.709   9.1804   46.836   11.478   66.821   10.243   76.636   11.167 -9.815323 15.15296     ? 
1 1 1   20   23   25 f   26.640   7.6474   3.9474   4.3948  ?    1.1923   6.4384   6.3509   6.0137   24.044   10.514   29.236   11.108 -5.192635 15.29480     ? 
1 1 1   20   24    0 o   21.424   14.440  -3.5161   11.973  ?   -3.5161   11.973   0.0000   0.0000   21.424   14.440   21.424   14.440 0.000000 0.000000     ? 
1 1 1   20   24    1 o   50.207   11.068   21.085   7.4013  ?    22.432   8.0291   13.468   19.093   54.493   11.353   45.922   19.002 8.571236 22.13521     ? 
1 1 1   20   24    2 o   22.969   7.0681   1.7630   2.8124  ?    2.8372   2.8926 -16.8096   12.028   21.642   7.7975   24.296   11.791 -2.654150 14.13617     ? 
1 1 1   20   24    3 o  131.680   6.8326  118.308   11.027  ?   109.998   12.989  139.753   20.866  125.336   7.7266  138.025   11.271 -12.68942 13.66520     ? 
1 1 1   20   24    4 o   83.126   7.5283   49.772   8.3504  ?    54.965   12.617   45.725   11.139   86.835   10.833   79.416   10.457 7.418144 15.05667     ? 
1 1 1   20   24    5 o   84.201   7.1454   51.233   8.0527  ?    48.094   11.461   54.293   11.317   81.416   10.495   86.985   9.6997 -5.568932 14.29081     ? 
1 1 1   20   24    6 o   97.096   7.4235   68.253   9.6133  ?    59.207   13.275   78.227   13.939   89.987   10.999  104.205   9.9731 -14.21826 14.84696     ? 
1 1 1   20   24    7 o   78.644   7.5617   43.689   7.8381  ?    34.591   10.206   56.772   12.238   68.734   11.070   88.554   10.304 -19.81992 15.12337     ? 
1 1 1   20   24    8 o   49.527   11.601   14.340   7.1443  ?    10.642   7.8081   33.359   17.706   37.985   12.868   61.069   19.307 -23.08470 23.20206     ? 
1 1 1   20   24    9 o   59.563   11.668   29.929   9.6712  ?    27.450   14.416   31.958   13.041   56.715   17.342   62.412   15.617 -5.696629 23.33686     ? 
1 1 1   20   24   10 o   27.084   7.8619  -1.6186   5.6304  ?  -16.0329   8.8502   8.1823   7.2977   19.715   9.6835   34.453   12.388 -14.73852 15.72376     ? 
1 1 1   20   24   11 o   81.296   6.9114   45.450   7.3428  ?    35.173   9.3149   62.317   11.933   69.631   9.9736   92.961   9.5706 -23.33062 13.82271     ? 
1 1 1   20   24   12 o   52.931   8.9591   21.666   6.2008  ?    19.017   8.0302   25.577   9.7589   49.191   12.224   56.671   13.101 -7.479942 17.91816     ? 
1 1 1   20   24   13 o   70.897   7.4376   35.968   6.9282  ?    30.259   8.7896   45.333   11.258   63.931   10.250   77.863   10.780 -13.93252 14.87525     ? 
1 1 1   20   24   14 o   30.162   8.3988   3.8942   5.1163  ?   -0.1203   6.6124   9.8829   8.0763   24.130   10.600   36.194   13.030 -12.06438 16.79760     ? 
1 1 1   20   24   15 o   43.252   8.1090   12.695   5.5544  ?    2.6404   7.2339   27.138   8.6700   27.519   11.564   58.986   11.371 -31.46687 16.21792     ? 
1 1 1   20   24   16 o   32.227   8.8748   6.6211   5.4571  ?    6.4854   7.0852   6.8191   8.5564   31.471   12.033   32.984   13.048 -1.513094 17.74966     ? 
1 1 1   20   24   17 o   26.054   7.9488  -2.8802   5.4317  ?    7.4943   8.4987 -10.0442   7.0623   33.473   13.076   18.634   9.0413 14.83901 15.89763     ? 
1 1 1   20   24   18 o   26.675   7.6279   1.4419   4.5838  ?   -3.9187   6.1186   8.2984   6.9199   20.123   9.3601   33.228   12.047 -13.10542 15.25578     ? 
1 1 1   20   24   19 o   52.910   7.4204   21.646   4.9550  ?    23.453   8.0786   20.556   6.2736   53.919   11.520   51.901   9.3561 2.017372 14.84085     ? 
1 1 1   20   24   20 o   66.334   6.6967   34.023   5.4419  ?    30.011   8.9788   36.353   6.8418   61.391   11.321   71.277   7.1564 -9.886696 13.39342     ? 
1 1 1   20   24   21 o   74.509   6.5580   39.766   6.1898  ?    47.975   11.034   35.996   7.4770   78.784   10.442   70.233   7.9371 8.550659 13.11598     ? 
1 1 1   20   24   22 o   36.381   8.4167   10.193   4.2520  ?    14.007   8.5591   8.9437   4.8993   39.442   13.472   33.321   10.093 6.121552 16.83338     ? 
1 1 1   20   24   23 o   33.828   8.0303   9.6887   4.0917  ?    7.9250   8.4721   10.225   4.6729   32.102   12.889   35.554   9.5820 -3.451515 16.06068     ? 
1 1 1   20   25    0 o  140.250   11.479  141.393   21.262  ?   141.393   21.262   0.0000   0.0000  140.250   11.479  140.250   11.479 0.000000 0.000000     ? 
1 1 1   20   25    1 o   34.842   10.504   1.2137   9.6531  ?    11.553   12.203 -16.0770   15.780   40.716   15.734   28.969   13.921 11.74727 21.00840     ? 
1 1 1   20   25    2 o  127.340   7.1507  111.582   11.838  ?    93.093   14.692  145.798   19.986  113.557   9.6457  141.122   10.559 -27.56442 14.30138     ? 
1 1 1   20   25    3 o   74.242   9.8087   45.505   8.8155  ?    50.080   10.870   36.713   15.068   83.184   9.7423   65.300   17.027 17.88409 19.61737     ? 
1 1 1   20   25    4 o   77.923   7.6362   45.667   7.5785  ?    35.295   10.766   55.852   10.669   67.596   12.329   88.250   9.0137 -20.65363 15.27244     ? 
1 1 1   20   25    5 o   91.827   6.7232   61.684   8.1408  ?    50.189   11.613   72.791   11.415   82.591   10.483  101.063   8.4211 -18.47219 13.44644     ? 
1 1 1   20   25    6 o   47.112   7.5593   17.152   5.3372  ?    5.2688   7.5708   28.893   7.5254   30.867   12.254   63.358   8.8553 -32.49064 15.11854     ? 
1 1 1   20   25    7 o   57.532   8.7892   26.911   6.7784  ?    17.684   9.9068   35.033   9.2947   46.117   14.422   68.947   10.051 -22.82969 17.57835     ? 
1 1 1   20   25    8 o   34.654   9.2836  -0.2123   4.9406  ?   -4.3001   5.3590   22.937   12.753   18.531   8.6661   50.777   16.421 -32.24615 18.56712     ? 
1 1 1   20   25    9 o   27.767   7.4292   4.7886   3.7833  ?    4.8307   5.6204   4.7537   5.1159   28.084   10.722   27.450   10.286 0.6346493 14.85847     ? 
1 1 1   20   25   10 o   49.991   8.9683   20.291   5.9729  ?    20.169   7.8361   20.458   9.2275   50.369   11.805   49.612   13.505 0.7565842 17.93661     ? 
1 1 1   20   25   11 o   45.772   9.2148   17.366   5.9363  ?    18.608   7.7555   15.608   9.2247   48.213   12.031   43.330   13.961 4.883347 18.42967     ? 
1 1 1   20   25   12 o   53.983   9.0126   22.939   6.5321  ?    15.603   8.6055   32.912   10.034   43.445   13.417   64.522   12.037 -21.07676 18.02523     ? 
1 1 1   20   25   13 o   26.063   7.1842   1.5248   4.2507  ?    8.2330   5.8821  -5.8072   6.1495   33.030   11.169   19.096   9.0390 13.93387 14.36841     ? 
1 1 1   20   25   14 o   25.125   7.5469   1.0386   4.6538  ?    4.6115   6.2904  -3.2819   6.9172   28.235   11.182   22.014   10.139 6.220524 15.09388     ? 
1 1 1   20   25   15 o   39.154   9.3047   12.885   5.9025  ?    15.315   7.9099   9.8329   8.8666   42.630   12.804   35.678   13.504 6.952129 18.60934     ? 
1 1 1   20   25   16 o   34.355   8.9973   8.9959   5.4627  ?    8.6264   7.2165   9.4917   8.3597   33.633   12.286   35.077   13.148 -1.444386 17.99464     ? 
1 1 1   20   25   17 o   39.965   9.9303   13.559   6.5876  ?    14.720   9.6659   12.552   9.0019   41.197   14.306   38.733   13.777 2.464512 19.86067     ? 
1 1 1   20   25   18 o   64.417   8.5232   32.524   7.1136  ?    25.950   9.1403   42.624   11.329   55.640   12.547   73.195   11.539 -17.55535 17.04637     ? 
1 1 1   20   25   19 o   26.194   8.6950  -2.1868   5.9488  ?   -2.6515   6.5725  -0.0809   13.991   21.428   9.8737   30.960   14.315 -9.532127 17.39003     ? 
1 1 1   20   25   20 o   43.884   9.7528   18.882   6.9827  ?    24.464   9.1150   10.954   10.864   52.157   13.059   35.612   14.489 16.54468 19.50553     ? 
1 1 1   20   26    0 o   22.152   14.393   1.2642   10.249  ?    0.0000   0.0000   1.2642   10.249   22.152   14.393   22.152   14.393 -0.000000 0.000000     ? 
1 1 1   20   26    1 o   34.916   10.287   6.5028   8.0382  ?    4.2538   11.481   8.6654   11.258   33.287   14.298   36.545   14.793 -3.257744 20.57315     ? 
1 1 1   20   26    2 o   49.399   12.365   21.654   10.088  ?    17.552   12.962   27.955   16.065   45.004   16.461   53.795   18.456 -8.790161 24.73078     ? 
1 1 1   20   26    3 o   54.346   10.268   23.892   7.2549  ?    21.210   8.7982   29.592   12.824   50.973   12.867   57.719   16.006 -6.745777 20.53646     ? 
1 1 1   20   26    4 o   39.551   10.905   11.625   8.4025  ?    14.849   12.151   8.6711   11.632   42.370   15.858   36.732   14.974 5.638317 21.81002     ? 
1 1 1   20   26    5 o   48.629   8.4814   18.922   5.5217  ?    21.659   7.9376   16.355   7.6864   52.332   11.612   44.926   12.365 7.405304 16.96283     ? 
1 1 1   20   26    6 o   36.031   8.5016   9.9012   5.0381  ?    5.9315   7.2526   13.603   7.0038   30.901   12.077   41.162   11.969 -10.26017 17.00328     ? 
1 1 1   20   26    7 o   35.238   8.9040   9.4827   5.2854  ?    8.1799   8.6753   10.252   6.6653   34.314   13.265   36.163   11.882 -1.848892 17.80808     ? 
1 1 1   20   26    8 o   72.375   7.8911   41.363   7.2258  ?    45.744   9.5679   35.547   11.024   78.837   9.0481   65.914   12.931 12.92394 15.78228     ? 
1 1 1   20   26    9 o   37.629   10.076   10.894   6.1590  ?    11.264   6.7877   9.1681   14.654   37.364   11.969   37.893   16.212 -0.5288811 20.15111     ? 
1 1 1   20   26   10 o   76.265   6.9374   42.982   6.9880  ?    38.956   8.9878   49.134   11.111   72.298   9.2684   80.233   10.325 -7.934708 13.87488     ? 
1 1 1   20   26   11 o   75.949   7.2818   43.682   7.2625  ?    42.084   9.3221   46.150   11.584   75.092   9.2554   76.805   11.244 -1.712509 14.56354     ? 
1 1 1   20   26   12 o   45.447   8.9374   18.091   5.8595  ?    21.672   7.5283   12.587   9.3327   52.103   11.111   38.790   14.002 13.31376 17.87471     ? 
1 1 1   20   26   13 f   33.881   8.7523   8.1826   5.2544  ?    4.9693   6.9680   12.418   8.0001   29.145   11.694   38.618   13.026 -9.473551 17.50457     ? 
1 1 1   20   26   14 o   47.459   9.2380   18.840   5.9833  ?    16.318   7.7133   22.650   9.4808   43.939   12.495   50.978   13.610 -7.038548 18.47591     ? 
1 1 1   20   26   15 o   39.148   9.3739   13.479   5.9762  ?    15.686   7.9829   10.666   9.0140   42.384   12.893   35.913   13.611 6.470890 18.74772     ? 
1 1 1   20   26   16 o   30.062   8.5700   5.3610   5.3807  ?    1.9632   7.0912   9.9721   8.2609   25.637   11.125   34.486   13.039 -8.849010 17.13994     ? 
1 1 1   20   26   17 f   53.075   9.7022   25.789   6.8903  ?    23.932   9.0315   28.376   10.658   51.487   13.058   54.663   14.353 -3.176064 19.40432     ? 
1 1 1   20   27    0 o   22.259   14.528   1.4714   10.612  ?    0.0000   0.0000   1.4714   10.612   22.259   14.528   22.259   14.528 -0.000000 0.000000     ? 
1 1 1   20   27    1 o   59.133   11.412   32.940   9.5185  ?    40.028   13.482   25.896   13.441   66.760   15.373   51.506   16.870 15.25412 22.82406     ? 
1 1 1   20   27    2 o   50.580   12.284   25.901   10.198  ?    27.955   12.884   22.454   16.688   54.183   16.356   46.976   18.331 7.207275 24.56742     ? 
1 1 1   20   27    3 o   42.400   11.188   15.624   9.6747  ?    1.8206   15.495   24.443   12.386   34.017   15.479   50.783   16.157 -16.76663 22.37531     ? 
1 1 1   20   27    4 o   37.654   9.0361   6.5768   4.4464  ?    3.3976   4.8543   23.147   11.082   24.917   9.8372   50.391   15.160 -25.47421 18.07220     ? 
1 1 1   20   27    5 o   37.756   7.7356   11.496   4.2472  ?    8.6519   6.1806   14.040   5.8462   33.383   11.448   42.129   10.407 -8.745762 15.47129     ? 
1 1 1   20   27    6 o   52.743   8.9410   23.664   6.2728  ?    19.888   9.4932   26.590   8.3570   47.673   13.955   57.814   11.181 -10.14119 17.88209     ? 
1 1 1   20   27    7 o   52.856   8.5307   22.917   5.9306  ?    26.098   8.5371   19.951   8.2447   56.890   11.582   48.822   12.528 8.068195 17.06133     ? 
1 1 1   20   27    8 o   78.345   9.3241   52.850   9.0459  ?    40.859   13.953   61.545   11.881   66.638   15.843   90.053   9.8362 -23.41546 18.64823     ? 
1 1 1   20   27    9 o   49.201   8.7580   20.634   5.7547  ?    21.814   7.5151   18.961   8.9481   51.977   11.116   46.424   13.537 5.552223 17.51597     ? 
1 1 1   20   27   10 o   24.653   8.0606  -0.0061   4.4338  ?    0.6748   4.7113  -5.2823   13.115   21.131   9.1184   28.175   13.295 -7.043533 16.12111     ? 
1 1 1   20   27   11 o   47.676   8.6679   18.572   5.6129  ?    13.001   7.1723   27.374   9.0160   38.693   12.294   56.658   12.223 -17.96474 17.33586     ? 
1 1 1   20   27   12 o   40.659   9.0772   15.437   5.8068  ?    18.411   7.3802   10.605   9.4083   46.180   11.855   35.138   13.750 11.04215 18.15432     ? 
1 1 1   20   27   13 o   44.569   9.1387   17.899   5.6969  ?    17.205   7.3054   18.975   9.1007   44.342   11.994   44.795   13.792 -0.4533195 18.27746     ? 
1 1 1   20   28    0 o   21.558   14.401   0.1039   11.435  ?    0.1039   11.435   0.0000   0.0000   21.558   14.401   21.558   14.401 0.000000 0.000000     ? 
1 1 1   20   28    1 f   19.622   6.8880 -18.1061   6.9595  ?  -14.8288   9.7561 -21.5019   9.9307   20.461   10.073   18.784   9.3978 1.676748 13.77602     ? 
1 1 1   20   28    2 o   46.915   11.884   23.992   9.4859  ?    23.857   13.190   24.136   13.652   46.962   16.679   46.867   16.932 0.9493637E-01 23.76714     ? 
1 1 1   20   28    3 o   46.557   12.704   24.570   10.857  ?    20.835   13.492   31.429   18.287   43.876   16.646   49.238   19.196 -5.361687 25.40832     ? 
1 1 1   20   28    4 o   55.380   11.698   32.980   10.001  ?    22.138   14.163   43.760   14.123   44.506   17.014   66.254   16.059 -21.74835 23.39620     ? 
1 1 1   20   28    5 o   68.533   10.016   43.899   8.4930  ?    45.597   10.385   40.470   14.757   75.678   10.231   61.388   17.222 14.29011 20.03187     ? 
1 1 1   20   28    6 o   50.857   8.7157   22.692   5.8833  ?    22.945   8.3044   22.436   8.3362   51.236   12.250   50.479   12.401 0.7567520 17.43139     ? 
1 1 1   21    0    1 f  162.007   6.7202  178.734   14.487  ?   176.908   20.475  180.564   20.502  161.158   9.5489  162.855   9.4586 0.000000 0.000000     ? 
1 1 1   21    0    2 o  172.111   7.6679  198.397   15.487  ?   194.028   18.008  210.809   30.352  169.223   7.9741  174.999   13.100 -0.000000 0.000000     ? 
1 1 1   21    0    3 o  164.814   7.9184  187.435   15.106  ?   182.969   29.450  189.029   17.598  162.600   13.729  167.029   7.8951 0.000000 0.000000     ? 
1 1 1   21    0    4 o  332.090   8.7766  756.048   36.661  ?   729.393   63.019  769.683   45.073  326.841   14.439  337.340   9.9812 0.000000 0.000000     ? 
1 1 1   21    0    5 o   69.171   10.813   33.092   8.1336  ?    27.881   9.5569   46.784   15.491   60.171   13.573   78.171   16.837 -0.000000 0.000000     ? 
1 1 1   21    0    6 o   15.665   7.5070  -4.0902   4.8809  ?  -13.0332   8.8318  -0.1577   5.8565   14.364   10.251   16.965   10.970 0.000000 0.000000     ? 
1 1 1   21    0    7 o  100.936   8.5596   69.047   9.9175  ?    65.833   11.580   77.893   19.212   97.613   9.0215  104.259   14.549 -0.000000 0.000000     ? 
1 1 1   21    0    8 o  182.235   7.7860  226.871   16.463  ?   226.661   32.343  226.945   19.126  181.361   13.466  183.109   7.8198 0.000000 0.000000     ? 
1 1 1   21    0    9 o  249.190   7.9152  424.998   22.901  ?   427.895   26.587  416.669   45.080  251.722   7.8920  246.658   13.723 -0.000000 0.000000     ? 
1 1 1   21    0   10 f   48.779   12.277   21.574   7.0232  ?    22.166   8.2126   19.961   13.549   52.880   13.391   44.678   20.582 -0.000000 0.000000     ? 
1 1 1   21    0   11 o  116.834   8.3244   93.787   11.088  ?    97.938   21.773   92.333   12.884  117.506   14.393  116.163   8.3687 0.000000 0.000000     ? 
1 1 1   21    0   12 o   50.814   11.475   26.488   7.6412  ?    11.627   14.888   31.803   8.9033   35.557   20.169   66.070   10.951 0.000000 0.000000     ? 
1 1 1   21    0   13 o  131.562   8.1601  118.005   14.273  ?   118.005   14.273   0.0000   0.0000  131.562   8.1601  131.562   8.1601 -0.000000 0.000000     ? 
1 1 1   21    0   14 o  151.510   8.0474  156.045   16.249  ?   156.045   16.249   0.0000   0.0000  151.510   8.0474  151.510   8.0474 -0.000000 0.000000     ? 
1 1 1   21    0   15 o  286.930   8.1636  565.789   27.103  ?   570.749   31.412  551.341   53.612  290.586   8.0734  283.273   14.191 -0.000000 0.000000     ? 
1 1 1   21    0   16 o  111.435   10.342   97.027   11.712  ?    73.318   22.301  106.056   13.762   98.330   18.935  124.539   8.3241 0.000000 0.000000     ? 
1 1 1   21    0   17 o   98.695   11.441   72.025   12.374  ?    72.513   14.786   70.885   22.607  101.588   11.198   95.802   19.954 0.000000 0.000000     ? 
1 1 1   21    0   18 o  267.244   8.7908  491.457   29.265  ?   484.974   51.301  494.584   35.631  264.839   14.542  269.649   9.8817 -0.000000 0.000000     ? 
1 1 1   21    0   19 o   42.526   13.098   17.863   7.7507  ?    17.776   11.064   17.946   10.861   42.340   18.613   42.712   18.432 -0.000000 0.000000     ? 
1 1 1   21    0   20 o  207.571   8.4825  297.656   22.156  ?   293.973   37.851  299.576   27.327  205.662   13.866  209.480   9.7744 0.000000 0.000000     ? 
1 1 1   21    0   21 o  203.001   8.5217  285.202   21.760  ?   281.598   37.158  287.082   26.844  201.054   13.933  204.947   9.8164 0.000000 0.000000     ? 
1 1 1   21    0   22 f  233.345   7.0472  371.954   21.959  ?   368.285   31.335  375.494   30.781  232.149   10.107  234.542   9.8236 0.000000 0.000000     ? 
1 1 1   21    0   23 o   55.064   12.404   26.582   8.1426  ?    29.472   11.319   23.481   11.722   59.867   16.306   50.262   18.697 -0.000000 0.000000     ? 
1 1 1   21    0   24 o   47.520   13.047   22.678   8.8899  ?    13.339   14.025   28.950   11.494   36.272   19.948   58.768   16.821 -0.000000 0.000000     ? 
1 1 1   21    0   25 o   33.392   12.952   10.872   8.5160  ?    14.078   11.925   7.5352   12.165   36.829   18.933   29.955   17.679 0.000000 0.000000     ? 
1 1 1   21    0   26 o   53.840   13.610   25.608   9.1724  ?    18.878   11.857   35.639   14.475   43.174   19.274   64.505   19.220 0.000000 0.000000     ? 
1 1 1   21    0   27 o   33.163   12.186   11.306   7.2630  ?    8.0444   10.757   14.038   9.8459   29.464   16.964   36.862   17.498 0.000000 0.000000     ? 
1 1 1   21    0   28 o   80.549   10.417   50.325   9.7542  ?    58.376   13.322   41.020   14.321   89.999   11.559   71.099   17.333 -0.000000 0.000000     ? 
1 1 1   21    0   29 o   19.046   8.9724  -2.6149   6.3220  ?   -7.0430   9.8416   0.4962   8.2491   17.754   12.262   20.339   13.102 0.000000 0.000000     ? 
1 1 1   21    0   30 o   93.405   12.339   70.919   12.727  ?    55.739   20.210   80.895   16.383   80.621   21.627  106.188   11.884 -0.000000 0.000000     ? 
1 1 1   21    0   31 o   27.831   11.149   5.1021   7.1436  ?   -2.4106   9.7641   13.755   10.479   19.940   13.316   35.722   17.884 -0.000000 0.000000     ? 
1 1 1   21    0   32 f   24.142   11.242  -5.2973   7.4186  ?    10.912   15.621 -10.0176   8.4299   33.607   19.940   14.677   10.389 0.000000 0.000000     ? 
1 1 1   21    0   33 o   16.929   8.5186  -9.0445   6.8000  ?  -30.6356   17.173  -5.0296   7.4053   18.309   13.248   15.550   10.713 0.000000 0.000000     ? 
1 1 1   21    0   34 o   30.506   11.610   7.6405   7.6562  ?    16.861   10.799  -1.6764   10.856   39.630   18.370   21.382   14.204 0.000000 0.000000     ? 
1 1 1   21    0   35 o   15.333   7.8243 -11.5522   5.8404  ?  -13.0883   6.7818  -7.1423   11.490   11.398   8.2576   19.268   13.292 0.000000 0.000000     ? 
1 1 1   21    0   36 o   35.870   12.486   13.612   7.8425  ?    19.939   11.028   7.1391   11.155   43.783   18.545   27.957   16.723 0.000000 0.000000     ? 
1 1 1   21    0   37 o   50.266   13.981   26.235   9.0755  ?    24.699   12.884   27.748   12.786   47.993   20.019   52.539   19.521 0.000000 0.000000     ? 
1 1 1   21    0   38 o   31.591   12.742   11.408   8.5899  ?    13.271   11.044   8.5551   13.667   33.625   17.959   29.557   18.081 -0.000000 0.000000     ? 
1 1 1   21    0   39 o   42.132   13.610   21.858   9.5490  ?    12.369   16.398   26.727   11.746   32.716   19.915   51.548   18.554 0.000000 0.000000     ? 
1 1 1   21    0   40 o   16.080   8.1403 -11.6286   7.0144  ?  -12.4001   8.4955  -9.9765   12.433   13.622   9.7752   18.538   13.019 -0.000000 0.000000     ? 
1 1 1   21    0   41 f   15.264   7.7487 -14.6331   7.5587  ?  -13.2618   10.840 -15.9306   10.545   15.780   11.277   14.749   10.630 -0.000000 0.000000     ? 
1 1 1   21    1    0 o  210.384   6.7008  300.338   18.810  ?   292.828   26.830  307.597   26.378  207.730   9.6772  213.037   9.2711 -0.000000 0.000000     ? 
1 1 1   21    1    1 o  126.337   5.1704  106.923   8.6908  ?   101.926   11.473  113.650   13.312  122.936   6.9580  129.739   7.6499 -6.802811 10.34087     ? 
1 1 1   21    1    2 o   50.824   7.2566   18.256   4.8883  ?    27.528   7.0419   9.6322   6.7911   63.816   8.2269   37.832   11.956 25.98421 14.51327     ? 
1 1 1   21    1    3 o  126.415   4.9368  107.798   8.3699  ?   106.212   11.849  109.377   11.825  125.481   7.0402  127.349   6.9226 -1.867851 9.873551     ? 
1 1 1   21    1    4 o   46.430   8.1671   15.439   5.2645  ?    9.2525   7.5877   21.182   7.3104   37.868   12.686   54.992   10.289 -17.12374 16.33413     ? 
1 1 1   21    1    5 o   50.097   7.2724   17.665   4.8484  ?    26.149   6.9871   9.7862   6.7332   62.179   8.3777   38.015   11.890 24.16425 14.54472     ? 
1 1 1   21    1    6 o  115.768   5.0252   90.484   7.7880  ?    97.758   11.088   83.400   10.941  120.387   6.8668  111.149   7.3389 9.237236 10.05050     ? 
1 1 1   21    1    7 o  198.386   5.0884  265.752   13.404  ?   264.831   20.435  266.448   17.757  197.994   7.6950  198.778   6.6600 -0.7848816 10.17684     ? 
1 1 1   21    1    8 o   73.519   5.8524   36.643   5.7565  ?    34.007   8.1985   39.205   8.0844   70.879   8.6236   76.159   7.9142 -5.279793 11.70475     ? 
1 1 1   21    1    9 o  110.791   5.0537   82.874   7.5086  ?    81.264   10.633   84.475   10.605  109.709   7.2258  111.872   7.0673 -2.162682 10.10735     ? 
1 1 1   21    1   10 o   45.165   8.2169   14.494   4.9994  ?    13.714   7.4267   15.140   6.7607   44.101   12.161   46.229   11.053 -2.127701 16.43371     ? 
1 1 1   21    1   11 o   79.726   6.2137   43.531   6.5365  ?    45.928   8.6539   40.346   9.9739   82.397   7.8303   77.055   9.6502 5.341423 12.42736     ? 
1 1 1   21    1   12 o  221.987   5.4972  333.410   16.366  ?   326.657   23.004  340.332   23.289  219.703   7.8063  224.271   7.7421 -4.568207 10.99448     ? 
1 1 1   21    1   13 o   97.224   5.6436   63.411   7.3132  ?    69.437   11.131   58.834   9.7007  101.223   8.1985   93.226   7.7579 7.997543 11.28717     ? 
1 1 1   21    1   14 o   66.780   7.3132   32.209   6.0721  ?    25.266   9.4783   37.041   7.9079   59.622   12.262   73.937   7.9740 -14.31535 14.62644     ? 
1 1 1   21    1   15 o  154.408   6.0684  162.118   11.724  ?   161.339   20.672  162.487   14.235  153.784   10.022  155.033   6.8458 -1.248169 12.13672     ? 
1 1 1   21    1   16 o   39.044   9.1308   9.7321   5.2942  ?    11.465   9.3225   8.9071   6.4320   41.743   14.061   36.345   11.652 5.397968 18.26161     ? 
1 1 1   21    1   17 o  190.839   5.2440  246.021   13.316  ?   254.060   20.282  239.930   17.654  193.454   7.8164  188.225   6.9928 5.229263 10.48791     ? 
1 1 1   21    1   18 o  284.095   6.0876  546.242   21.892  ?   539.178   26.775  560.486   38.021  282.053   7.0775  286.137   9.9067 -4.084320 12.17512     ? 
1 1 1   21    1   19 o  138.125   6.0419  123.795   10.691  ?   110.512   13.026  151.216   18.716  127.545   7.6141  148.705   9.3833 -21.15936 12.08389     ? 
1 1 1   21    1   20 o  126.191   5.5873  109.061   9.3561  ?   113.505   12.516  103.433   14.086  129.278   7.2180  123.105   8.5306 6.173721 11.17453     ? 
1 1 1   21    1   21 o   94.852   5.6228   61.286   7.1451  ?    65.489   10.232   57.285   9.9819   98.057   7.7797   91.646   8.1203 6.410599 11.24558     ? 
1 1 1   21    1   22 o   52.461   8.7074   20.189   5.9132  ?    18.285   9.5820   21.361   7.5148   50.155   13.807   54.767   10.613 -4.612347 17.41479     ? 
1 1 1   21    1   23 o   36.629   8.4655   8.4682   5.5331  ?   -1.4824   8.9134   14.707   7.0576   28.135   12.335   45.122   11.598 -16.98791 16.93092     ? 
1 1 1   21    1   24 o  100.363   5.5449   68.861   7.4624  ?    70.799   10.573   66.937   10.534  101.794   7.7435   98.932   7.9386 2.862175 11.08980     ? 
1 1 1   21    1   25 o  113.178   6.2782   87.460   9.1575  ?    86.264   11.434   89.600   15.293  112.456   7.5805  113.900   10.010 -1.443626 12.55646     ? 
1 1 1   21    1   26 o   40.307   8.7467   11.555   5.1802  ?    12.315   6.9242   10.588   7.8065   41.387   11.862   39.226   12.857 2.161591 17.49333     ? 
1 1 1   21    1   27 o   64.535   7.2941   29.845   5.9857  ?    38.503   8.5567   21.549   8.3762   74.751   8.5342   54.320   11.832 20.43141 14.58826     ? 
1 1 1   21    1   28 o   70.228   7.4903   36.146   6.6351  ?    42.585   8.9420   28.258   9.8975   78.473   8.4955   61.983   12.339 16.49068 14.98068     ? 
1 1 1   21    1   29 o  131.203   5.2322  118.313   9.1987  ?   124.483   13.029  112.180   12.989  134.694   7.2116  127.712   7.5826 6.981728 10.46443     ? 
1 1 1   21    1   30 o  121.512   6.7586  107.515   10.225  ?   116.302   12.687   91.229   17.271  129.986   7.2767  113.038   11.391 16.94800 13.51715     ? 
1 1 1   21    1   31 o   43.823   9.3627   14.417   5.9359  ?    15.082   8.9553   13.895   7.9277   44.640   13.671   43.007   12.796 1.632587 18.72536     ? 
1 1 1   21    1   32 o   40.660   9.1905   12.406   5.7479  ?    14.546   7.3894   9.1267   9.1465   43.935   12.137   37.386   13.804 6.548885 18.38093     ? 
1 1 1   21    1   33 o   20.911   6.9374  -5.9266   4.8138  ?   -8.1620   7.8620  -4.5860   6.0885   21.573   10.214   20.248   9.3907 1.324490 13.87484     ? 
1 1 1   21    1   34 o   96.255   6.7966   66.259   8.6256  ?    65.045   13.385   67.121   11.280   94.935   10.512   97.575   8.6189 -2.640488 13.59329     ? 
1 1 1   21    1   35 o   25.048   7.8970  -2.0032   5.4348  ?   -4.5004   7.6005   0.6096   7.7743   23.020   10.611   27.076   11.698 -4.055735 15.79397     ? 
1 1 1   21    1   36 o   60.299   15.623   34.847   16.582  ?    31.624   23.669   37.953   23.239   58.049   22.042   62.550   22.147 -4.500797 31.24632     ? 
1 1 1   21    1   37 o   54.044   8.5573   23.319   6.2517  ?    16.384   9.0998   29.517   8.6034   44.797   13.791   63.291   10.135 -18.49386 17.11457     ? 
1 1 1   21    1   38 o   23.265   7.4596  -2.9115   5.0981  ?    0.4409   7.3988  -5.9419   7.0346   25.790   11.274   20.739   9.7711 5.050610 14.91922     ? 
1 1 1   21    1   39 o   26.703   7.8997  -0.7160   5.4341  ?    8.2714   7.6358  -9.9388   7.7351   33.616   12.572   19.790   9.5685 13.82575 15.79947     ? 
1 1 1   21    1   40 o   37.477   9.8831   11.439   6.7480  ?    8.3709   10.893   13.349   8.5962   35.200   14.436   39.754   13.502 -4.554371 19.76612     ? 
1 1 1   21    1   41 o   25.472   8.1496  -1.5230   6.2312  ?   -9.3447   10.214   3.1143   7.8643   23.237   11.175   27.706   11.865 -4.468332 16.29928     ? 
1 1 1   21    2    0 o  122.051   7.0796  102.316   11.364  ?   114.316   16.427   91.303   15.738  129.161   9.6041  114.941   10.404 -0.000000 0.000000     ? 
1 1 1   21    2    1 o  182.198   5.0312  223.321   12.189  ?   219.289   16.140  228.673   18.595  180.355   6.6718  184.042   7.5327 -3.687241 10.06249     ? 
1 1 1   21    2    2 o   70.617   5.8191   33.697   5.5104  ?    34.712   7.8804   32.726   7.7083   71.659   8.1988   69.575   8.2600 2.084221 11.63823     ? 
1 1 1   21    2    3 o   92.359   5.3298   57.706   6.5895  ?    54.363   9.4123   60.919   9.2283   89.707   7.8225   95.011   7.2414 -5.304504 10.65970     ? 
1 1 1   21    2    4 o   69.454   6.5049   33.428   5.9059  ?    28.381   8.9822   37.271   7.8386   64.636   10.361   74.272   7.8684 -9.636055 13.00981     ? 
1 1 1   21    2    5 o  282.065   4.8805  536.649   18.464  ?   543.368   26.201  530.021   26.023  283.824   6.8824  280.307   6.9216 3.516663 9.760930     ? 
1 1 1   21    2    6 o  263.484   4.8304  468.327   17.067  ?   456.836   24.124  479.844   24.150  260.230   6.9113  266.739   6.7501 -6.508698 9.660747     ? 
1 1 1   21    2    7 o  147.795   5.1485  146.557   10.135  ?   154.792   15.429  140.308   13.440  151.381   7.5989  144.209   6.9486 7.172012 10.29692     ? 
1 1 1   21    2    8 o  167.631   5.1555  189.374   11.492  ?   187.103   15.243  192.366   17.494  166.538   6.8237  168.723   7.7301 -2.185608 10.31106     ? 
1 1 1   21    2    9 o  186.548   5.1079  233.059   12.683  ?   220.439   16.756  249.991   19.408  180.736   6.9120  192.359   7.5223 -11.62350 10.21574     ? 
1 1 1   21    2   10 o   59.637   7.6277   24.661   5.9639  ?    26.450   8.4250   22.864   8.4434   62.370   10.071   56.905   11.459 5.465351 15.25535     ? 
1 1 1   21    2   11 o   90.125   5.4584   55.072   6.5767  ?    50.104   9.3199   60.000   9.2819   86.030   8.0767   94.220   7.3447 -8.189606 10.91686     ? 
1 1 1   21    2   12 f  144.934   5.2004  142.081   10.042  ?   142.500   13.458  141.554   15.083  145.245   6.9080  144.624   7.7754 0.6212006 10.40087     ? 
1 1 1   21    2   13 o  144.824   6.1841  141.020   11.761  ?   148.835   18.855  136.043   15.048  147.921   9.5033  141.727   7.9158 6.193924 12.36826     ? 
1 1 1   21    2   14 o   76.171   7.2428   39.248   6.8551  ?    40.478   12.346   38.700   8.2425   76.788   11.987   75.554   8.1334 1.233414 14.48565     ? 
1 1 1   21    2   15 o  157.693   6.2270  167.040   12.847  ?   177.899   20.856  160.400   16.309  161.570   9.6238  153.816   7.9048 7.754120 12.45404     ? 
1 1 1   21    2   16 o   87.658   7.2991   55.430   7.7021  ?    45.624   13.733   59.931   9.3030   81.267   12.598   94.048   7.3748 -12.78097 14.59813     ? 
1 1 1   21    2   17 o   58.913   9.1129   25.128   6.8404  ?    23.778   11.106   25.953   8.6826   57.258   14.458   60.569   11.096 -3.311066 18.22573     ? 
1 1 1   21    2   18 o  110.611   5.3376   83.190   7.9044  ?    87.920   11.095   78.314   11.264  113.859   7.2647  107.364   7.8221 6.495193 10.67529     ? 
1 1 1   21    2   19 o  134.066   5.5832  122.977   9.8985  ?   127.101   13.087  117.464   15.132  136.881   7.1280  131.251   8.5954 5.629990 11.16645     ? 
1 1 1   21    2   20 o  173.944   5.7307  206.048   13.362  ?   196.152   18.643  216.502   19.161  169.621   8.1942  178.266   8.0137 -8.645233 11.46142     ? 
1 1 1   21    2   21 o   57.532   8.0109   23.500   5.9286  ?    25.169   8.9693   22.205   7.9006   59.276   11.697   55.789   10.949 3.486977 16.02172     ? 
1 1 1   21    2   22 o  177.588   4.9065  214.219   11.682  ?   222.354   16.584  206.207   16.459  180.969   6.8324  174.207   7.0438 6.761703 9.813044     ? 
1 1 1   21    2   23 o  115.150   5.2880   90.395   8.1665  ?    89.389   11.585   91.388   11.514  114.497   7.5433  115.803   7.4129 -1.306046 10.57601     ? 
1 1 1   21    2   24 o   20.448   6.6123  -4.8970   4.1893  ?   -0.7326   6.0386  -8.7611   5.8167   23.544   10.241   17.352   8.3671 6.191761 13.22454     ? 
1 1 1   21    2   25 o   86.424   6.5276   51.367   7.5655  ?    51.714   10.623   51.010   10.778   86.744   9.1299   86.105   9.3318 0.6391830 13.05517     ? 
1 1 1   21    2   26 o   53.722   8.0141   20.948   5.5947  ?    23.431   7.8301   18.358   7.9969   57.249   10.587   50.194   12.034 7.055023 16.02816     ? 
1 1 1   21    2   27 o  148.408   5.4509  150.350   10.770  ?   145.305   14.283  156.999   16.396  145.704   7.3083  151.111   8.0895 -5.406952 10.90187     ? 
1 1 1   21    2   28 o   55.248   8.2177   21.811   6.0668  ?    13.648   8.1917   31.728   9.0288   43.163   13.045   67.333   9.9972 -24.16998 16.43531     ? 
1 1 1   21    2   29 o   53.763   8.3095   21.561   5.9326  ?    16.255   8.8630   25.868   7.9855   46.709   13.430   60.818   9.7892 -14.10870 16.61901     ? 
1 1 1   21    2   30 o   57.238   7.9679   24.266   5.9475  ?    17.446   8.4944   30.825   8.3301   48.144   12.896   66.333   9.3626 -18.18901 15.93589     ? 
1 1 1   21    2   31 o   31.475   8.6461   4.2688   5.3886  ?    0.4923   7.2248   9.0033   8.0895   26.402   11.342   36.549   13.053 -10.14651 17.29218     ? 
1 1 1   21    2   32 o   52.223   8.4171   20.507   5.7680  ?    19.305   8.1693   21.702   8.1450   50.552   12.190   53.895   11.610 -3.343277 16.83425     ? 
1 1 1   21    2   33 o   37.630   10.270   8.8455   6.6936  ?   -0.4296   16.064   10.794   7.3632   36.745   16.314   38.514   12.479 -1.769352 20.54013     ? 
1 1 1   21    2   34 o   24.742   8.2346  -5.4750   5.9908  ?  -11.1980   12.754  -3.8549   6.7859   27.467   13.006   22.017   10.104 5.449266 16.46925     ? 
1 1 1   21    2   35 o   34.891   9.1936   7.2240   5.7113  ?    11.548   9.1639   4.4777   7.3032   39.638   13.920   30.144   12.014 9.493908 18.38720     ? 
1 1 1   21    2   36 o   65.474   8.7678   36.162   7.3474  ?    52.024   9.8437   16.209   11.040   85.690   8.5646   45.258   15.302 40.43123 17.53561     ? 
1 1 1   21    2   37 o   82.791   6.8306   50.144   7.5709  ?    46.264   10.563   54.243   10.856   79.302   9.9309   86.280   9.3811 -6.977730 13.66116     ? 
1 1 1   21    2   38 o   33.342   8.8152   7.6418   5.4009  ?    5.1625   7.7984   9.9270   7.4870   30.659   12.346   36.026   12.586 -5.366968 17.63044     ? 
1 1 1   21    2   39 o   46.333   9.8509   18.240   6.7885  ?    24.196   9.9885   13.127   9.2544   53.033   13.880   39.633   13.982 13.40017 19.70189     ? 
1 1 1   21    2   40 o   40.848   9.7609   14.379   6.4483  ?    11.747   9.7050   16.459   8.6283   37.926   14.176   43.770   13.422 -5.844452 19.52173     ? 
1 1 1   21    2   41 o   28.387   8.5465   3.7638   5.7048  ?    3.0256   8.5211   4.3635   7.6798   28.202   12.216   28.573   11.956 -0.3709488 17.09293     ? 
1 1 1   21    3    0 o  142.795   6.8338  139.536   12.933  ?   134.204   18.499  144.634   18.089  140.002   9.9674  145.588   9.3516 -0.000000 0.000000     ? 
1 1 1   21    3    1 o  104.232   5.2579   74.477   7.1133  ?    78.318   9.1246   68.528   11.357  107.807   6.3102  100.658   8.4122 7.149025 10.51587     ? 
1 1 1   21    3    2 o  126.047   4.9035  107.210   8.2860  ?   105.708   11.858  108.643   11.584  125.171   7.0627  126.924   6.8041 -1.753143 9.807041     ? 
1 1 1   21    3    3 o   90.131   5.4153   54.805   6.5419  ?    57.802   9.4187   52.011   9.0931   92.515   7.5903   87.747   7.7260 4.767914 10.83065     ? 
1 1 1   21    3    4 o  162.800   5.5057  179.171   12.015  ?   185.513   16.925  172.731   17.058  165.731   7.6139  159.868   7.9549 5.862976 11.01144     ? 
1 1 1   21    3    5 o  145.754   5.3149  144.538   10.261  ?   151.305   13.678  135.829   15.518  149.776   6.8088  141.733   8.1630 8.042664 10.62988     ? 
1 1 1   21    3    6 o   84.171   5.9761   47.676   6.7042  ?    45.764   8.9192   50.160   10.165   82.272   8.0825   86.069   8.8050 -3.796600 11.95219     ? 
1 1 1   21    3    7 o  135.520   5.6067  124.110   10.189  ?   120.026   14.282  128.340   14.538  133.243   7.9916  137.798   7.8660 -4.554626 11.21336     ? 
1 1 1   21    3    8 o  114.285   6.0511   88.218   8.8909  ?    87.702   11.081   89.151   14.897  113.968   7.2488  114.601   9.6911 -0.6332397 12.10221     ? 
1 1 1   21    3    9 o  120.530   5.6855   98.487   9.1678  ?    91.123   13.039  105.687   12.893  116.019   8.3787  125.040   7.6874 -9.020561 11.37097     ? 
1 1 1   21    3   10 o  153.636   6.0009  164.436   11.504  ?   146.952   19.794  173.355   14.137  146.985   10.040  160.288   6.5756 -13.30228 12.00186     ? 
1 1 1   21    3   11 o  105.127   6.4038   74.083   8.3854  ?    77.544   15.097   72.538   10.084  106.656   10.553  103.599   7.2569 3.057045 12.80760     ? 
1 1 1   21    3   12 o   65.957   7.7871   29.557   6.1791  ?    31.900   11.326   28.565   7.3732   67.011   13.070   64.904   8.4696 2.107201 15.57425     ? 
1 1 1   21    3   13 o  144.195   6.1418  143.476   10.987  ?   134.771   19.379  147.599   13.337  140.573   10.278  147.817   6.7267 -7.243423 12.28368     ? 
1 1 1   21    3   14 f   89.093   5.8958   54.275   6.9211  ?    51.426   10.685   56.335   9.0845   86.956   9.1611   91.230   7.4241 -4.273705 11.79161     ? 
1 1 1   21    3   15 o  105.129   5.2475   74.831   7.3471  ?    87.138   10.609   63.491   10.184  113.493   6.9694   96.765   7.8468 16.72832 10.49500     ? 
1 1 1   21    3   16 o  187.407   4.8001  237.662   12.065  ?   237.034   17.179  238.273   16.947  187.149   6.8436  187.665   6.7328 -0.5157623 9.600290     ? 
1 1 1   21    3   17 f   93.190   7.8577   55.538   7.7008  ?    66.794   18.370   53.138   8.4821   97.833   13.999   88.547   7.1417 9.285988 15.71545     ? 
1 1 1   21    3   18 o   31.625   8.6502   4.7691   5.0888  ?    2.9603   8.7392   5.6970   6.2594   31.770   12.968   31.480   11.451 0.2906036 17.30032     ? 
1 1 1   21    3   19 o  146.361   5.3215  144.343   10.376  ?   155.641   15.815  135.804   13.749  151.278   7.7943  141.443   7.2472 9.835571 10.64300     ? 
1 1 1   21    3   20 o  130.670   5.5482  116.260   9.6249  ?   116.124   12.737  116.442   14.696  130.723   7.2641  130.617   8.3883 0.1063232 11.09638     ? 
1 1 1   21    3   21 o  127.934   6.2659  112.315   10.178  ?   113.006   12.550  110.989   17.395  128.930   7.2571  126.938   10.217 1.992798 12.53189     ? 
1 1 1   21    3   22 o  162.912   4.9456  180.346   10.807  ?   180.089   15.297  180.603   15.270  162.792   7.0055  163.032   6.9828 -0.2392883 9.891200     ? 
1 1 1   21    3   23 o   62.660   6.8352   27.109   5.7377  ?    26.187   8.2176   27.986   8.0149   61.567   9.9511   63.752   9.3730 -2.184715 13.67031     ? 
1 1 1   21    3   24 o   95.170   6.1157   62.504   7.7308  ?    65.164   10.382   59.194   11.583   97.628   7.9283   92.712   9.3141 4.915077 12.23150     ? 
1 1 1   21    3   25 o  143.936   5.8223  141.748   11.237  ?   146.526   15.982  137.075   15.803  146.367   8.1407  141.505   8.3262 4.862534 11.64458     ? 
1 1 1   21    3   26 o  108.658   5.8385   80.655   8.4537  ?    84.160   12.810   77.951   11.252  110.624   8.6334  106.691   7.8624 3.932533 11.67706     ? 
1 1 1   21    3   27 f   70.040   6.8249   34.150   6.4050  ?    32.804   9.1252   35.457   8.9925   68.609   9.9159   71.472   9.3804 -2.862625 13.64980     ? 
1 1 1   21    3   28 o  119.005   6.1616   98.150   9.8348  ?    98.202   13.979   98.100   13.839  119.017   8.7567  118.993   8.6709 0.2394867E-01 12.32330     ? 
1 1 1   21    3   29 f  160.487   5.8579  178.181   12.600  ?   185.856   17.819  170.506   17.820  164.053   8.0982  156.922   8.4664 7.130829 11.71579     ? 
1 1 1   21    3   30 o   74.121   7.7791   40.916   7.2326  ?    47.929   9.6606   31.972   10.910   82.907   8.6873   65.335   12.907 17.57270 15.55829     ? 
1 1 1   21    3   31 o   94.008   6.3823   62.275   8.0060  ?    63.939   10.887   60.315   11.814   95.628   8.4881   92.387   9.5335 3.240715 12.76463     ? 
1 1 1   21    3   32 o   30.914   8.6674   4.3433   5.2642  ?    6.1975   8.3376   3.1142   6.7884   33.521   12.991   28.308   11.477 5.212198 17.33472     ? 
1 1 1   21    3   33 o   79.654   7.2027   44.458   7.5826  ?    49.573   12.002   41.060   9.7823   83.132   10.763   76.177   9.5740 6.954826 14.40531     ? 
1 1 1   21    3   34 o   53.114   10.243   20.624   7.0711  ?    28.937   12.828   16.997   8.4747   59.467   15.811   46.762   13.027 12.70492 20.48619     ? 
1 1 1   21    3   35 f   81.364   6.7387   47.381   7.3473  ?    47.952   10.644   46.861   10.154   81.734   9.7093   80.994   9.3470 0.7397079 13.47732     ? 
1 1 1   21    3   36 o   43.975   9.7338   15.660   7.1010  ?    21.857   8.9222   4.9531   11.728   52.890   12.730   35.059   14.728 17.83126 19.46754     ? 
1 1 1   21    3   37 o   52.846   10.166   23.193   7.2130  ?    22.372   9.0370   24.633   11.973   52.562   12.912   53.130   15.706 -0.5685425 20.33213     ? 
1 1 1   21    3   38 o   38.289   8.8985   8.8836   6.1294  ?    21.179   9.3176  -0.4962   8.1382   50.482   13.499   26.095   11.598 24.38741 17.79704     ? 
1 1 1   21    3   39 o   32.600   9.1453   7.0166   5.9187  ?    7.6715   8.9841   6.5143   7.8673   33.563   13.341   31.637   12.513 1.926260 18.29065     ? 
1 1 1   21    3   40 o   23.690   7.5682  -2.2602   5.2587  ?   -6.2102   7.5173   1.5253   7.3590   21.150   10.006   26.230   11.357 -5.079657 15.13634     ? 
1 1 1   21    3   41 o   30.362   8.8557   5.8597   5.9056  ?    3.5992   8.8816   7.6512   7.9067   28.840   12.482   31.884   12.565 -3.043814 17.71130     ? 
1 1 1   21    4    0 o   55.556   12.080   29.241   8.7187  ?    15.716   14.015   37.780   11.136   39.532   20.475   71.581   12.824 0.000000 0.000000     ? 
1 1 1   21    4    1 o   40.185   8.4165   9.9472   4.9982  ?    5.4743   6.4067   16.904   7.9897   31.551   11.568   48.818   12.228 -17.26646 16.83297     ? 
1 1 1   21    4    2 o  127.607   5.8084  110.837   9.8641  ?    96.349   14.087  124.773   13.816  119.293   8.8042  135.920   7.5786 -16.62732 11.61674     ? 
1 1 1   21    4    3 o  148.936   5.6255  149.851   11.192  ?   168.622   16.104  132.314   15.566  158.004   7.5988  139.868   8.2973 18.13579 11.25106     ? 
1 1 1   21    4    4 o  156.377   6.0657  161.944   12.533  ?   186.061   19.924  146.151   16.123  165.740   8.9622  147.014   8.1762 18.72527 12.13147     ? 
1 1 1   21    4    5 o  150.615   5.6251  153.492   11.352  ?   148.467   16.239  158.294   15.876  148.169   8.1712  153.061   7.7329 -4.891373 11.25019     ? 
1 1 1   21    4    6 o  113.910   5.8181   87.806   8.8746  ?    87.085   12.898   88.454   12.230  113.436   8.4768  114.384   7.9716 -0.9480972 11.63625     ? 
1 1 1   21    4    7 o  272.793   5.9076  501.317   20.417  ?   510.571   35.359  496.689   25.007  274.276   9.6113  271.310   6.8719 2.966248 11.81523     ? 
1 1 1   21    4    8 o  107.431   6.7635   82.976   8.7513  ?    67.157   15.534   90.331   10.592   99.166   11.679  115.696   6.8255 -16.53053 13.52709     ? 
1 1 1   21    4    9 o  155.441   7.3372  162.104   12.448  ?   168.644   27.380  160.400   13.976  156.723   13.025  154.159   6.7593 2.564774 14.67444     ? 
1 1 1   21    4   10 o  129.462   6.1336  114.313   9.9041  ?   111.776   17.490  115.510   12.016  128.133   10.177  130.791   6.8497 -2.658264 12.26727     ? 
1 1 1   21    4   11 o  165.128   5.2256  183.475   11.415  ?   189.853   17.802  179.021   14.876  167.451   7.9259  162.806   6.8122 4.644638 10.45110     ? 
1 1 1   21    4   12 o   91.733   5.4369   57.165   6.6654  ?    53.090   9.5918   60.970   9.2690   88.516   8.0789   94.949   7.2781 -6.433372 10.87378     ? 
1 1 1   21    4   13 o  118.950   5.0007   95.651   7.9761  ?    96.527   11.442   94.824   11.125  119.470   7.1402  118.430   7.0033 1.040047 10.00147     ? 
1 1 1   21    4   14 o   83.662   6.2794   47.924   6.9831  ?    41.073   9.9546   54.562   9.7984   77.642   9.5587   89.681   8.1458 -12.03819 12.55878     ? 
1 1 1   21    4   15 f   96.955   5.6083   62.912   7.2385  ?    71.329   11.095   56.675   9.5513  102.503   8.0697   91.406   7.7904 11.09679 11.21657     ? 
1 1 1   21    4   16 o   96.847   5.7334   64.528   7.3248  ?    58.471   11.093   69.210   9.7531   92.633   8.9285  101.061   7.1950 -8.428467 11.46676     ? 
1 1 1   21    4   17 o  178.990   5.6918  220.163   12.380  ?   212.106   22.786  223.537   14.746  176.114   9.6460  181.867   6.0450 -5.753159 11.38368     ? 
1 1 1   21    4   18 o   50.934   8.3047   19.086   5.5366  ?    15.434   8.5823   21.689   7.2461   46.440   13.171   55.428   10.119 -8.987839 16.60946     ? 
1 1 1   21    4   19 o   53.108   8.3853   20.516   5.7492  ?    18.717   9.0205   21.747   7.4609   50.836   13.135   55.379   10.427 -4.542530 16.77062     ? 
1 1 1   21    4   20 o   71.773   6.2704   35.248   6.0356  ?    34.916   8.5756   35.574   8.4963   71.425   8.9514   72.121   8.7830 -0.6960678 12.54071     ? 
1 1 1   21    4   21 o   77.986   7.0713   40.284   7.1383  ?    36.275   8.8274   47.858   12.134   72.772   9.0437   83.199   10.873 -10.42743 14.14257     ? 
1 1 1   21    4   22 o   63.084   7.5952   27.000   6.1767  ?    21.041   7.9952   35.820   9.7277   54.100   11.379   72.068   10.063 -17.96789 15.19041     ? 
1 1 1   21    4   23 o   60.077   7.1045   25.345   5.5628  ?    28.970   7.9744   21.908   7.7638   64.880   9.1635   55.274   10.859 9.606094 14.20898     ? 
1 1 1   21    4   24 o   78.072   6.1929   41.932   6.4634  ?    38.371   9.1913   45.415   9.0909   74.699   9.1736   81.445   8.3218 -6.746391 12.38574     ? 
1 1 1   21    4   25 o  110.939   5.3980   84.012   8.0321  ?    83.274   11.304   84.764   11.415  110.448   7.6304  111.430   7.6376 -0.9822388 10.79610     ? 
1 1 1   21    4   26 o   70.690   6.4985   34.505   6.1568  ?    36.461   8.8289   32.653   8.5900   72.668   9.0581   68.711   9.3205 3.956993 12.99693     ? 
1 1 1   21    4   27 o   46.803   9.0810   16.193   6.0398  ?    20.932   8.4930   11.343   8.5911   53.295   12.151   40.311   13.499 12.98337 18.16203     ? 
1 1 1   21    4   28 o   40.923   8.8091   11.400   5.4098  ?    17.182   8.2852   7.1030   7.1426   48.063   12.672   33.783   12.241 14.27995 17.61821     ? 
1 1 1   21    4   29 o   59.167   8.9208   25.287   6.7009  ?    22.818   8.4547   29.458   10.989   55.670   11.695   62.664   13.474 -6.994003 17.84168     ? 
1 1 1   21    4   30 o   85.462   7.4521   47.837   8.1777  ?    37.848   9.9690   68.387   14.299   73.078   10.170   97.845   10.895 -24.76726 14.90429     ? 
1 1 1   21    4   31 o  103.210   6.6498   73.362   8.9992  ?    66.935   11.392   84.031   14.677   97.724   8.6908  108.696   10.067 -10.97211 13.29964     ? 
1 1 1   21    4   32 o   31.164   8.4935   4.6510   5.3790  ?   -1.6571   8.5672   8.7558   6.9110   26.843   11.916   35.485   12.106 -8.641832 16.98697     ? 
1 1 1   21    4   33 o   26.145   7.8746  -0.9686   5.0417  ?    5.0701   7.7007  -5.4988   6.6698   31.505   12.405   20.784   9.7026 10.72161 15.74911     ? 
1 1 1   21    4   34 o   43.213   8.8502   14.221   6.1361  ?    4.5465   9.0921   22.313   8.3153   32.278   13.208   54.147   11.784 -21.86953 17.70037     ? 
1 1 1   21    4   35 o  104.463   6.9164   78.084   9.6688  ?    85.109   14.209   72.027   13.194  108.854   9.7321  100.072   9.8300 8.782089 13.83270     ? 
1 1 1   21    4   36 o   76.530   7.3937   43.194   7.4993  ?    39.078   11.082   46.671   10.186   72.546   11.389   80.514   9.4317 -7.968735 14.78740     ? 
1 1 1   21    4   37 o   37.831   9.6873   10.827   6.5552  ?    14.556   8.9128   6.4336   9.6750   42.109   13.735   33.553   13.665 8.556087 19.37460     ? 
1 1 1   21    4   38 o   59.872   10.559   30.990   8.2560  ?    30.292   13.804   31.379   10.302   57.411   16.834   62.333   12.751 -4.921398 21.11831     ? 
1 1 1   21    4   39 o   22.524   7.4341  -4.8828   5.5874  ?  -10.3707   9.1396  -1.6078   7.0604   21.727   10.479   23.321   10.547 -1.593954 14.86823     ? 
1 1 1   21    4   40 o   31.465   9.0751   5.6724   6.2665  ?    1.0084   9.6369   9.0892   8.2485   28.451   12.634   34.480   13.031 -6.029819 18.15014     ? 
1 1 1   21    4   41 o   30.949   9.4553   3.9996   6.9847  ?    11.092   11.565  -0.0731   8.7634   35.960   14.826   25.938   11.739 10.02160 18.91057     ? 
1 1 1   21    5    0 o  172.947   6.7845  203.538   15.625  ?   201.449   21.864  205.719   22.338  172.046   9.5415  173.849   9.6478 0.000000 0.000000     ? 
1 1 1   21    5    1 o  221.008   4.8900  329.886   14.096  ?   331.071   17.971  327.991   22.723  221.679   6.0441  220.337   7.6888 1.342484 9.780019     ? 
1 1 1   21    5    2 o   39.809   7.4433   11.326   4.4047  ?    4.4128   6.5787   16.944   5.9301   30.412   11.603   49.207   9.3263 -18.79479 14.88660     ? 
1 1 1   21    5    3 o   94.864   5.3244   60.669   6.7682  ?    63.635   9.8332   57.999   9.3300   97.061   7.5531   92.667   7.5065 4.394203 10.64876     ? 
1 1 1   21    5    4 o  235.545   5.1607  374.905   16.110  ?   372.672   24.723  376.552   21.238  234.811   7.8499  236.280   6.7014 -1.468628 10.32133     ? 
1 1 1   21    5    5 o  122.221   5.6219  104.328   8.8840  ?    85.076   13.716  118.245   11.661  112.028   9.1277  132.414   6.5656 -20.38615 11.24373     ? 
1 1 1   21    5    6 o  168.208   5.5011  191.633   12.386  ?   183.271   17.829  199.434   17.221  164.603   8.0752  171.813   7.4727 -7.210281 11.00227     ? 
1 1 1   21    5    7 o  102.035   6.0206   67.809   7.8798  ?    79.691   13.682   61.912   9.6391  108.355   9.4137   95.714   7.5082 12.64117 12.04121     ? 
1 1 1   21    5    8 o   77.749   6.1327   40.300   6.3140  ?    45.120   9.9299   37.029   8.1808   81.548   9.0784   73.950   8.2478 7.598076 12.26549     ? 
1 1 1   21    5    9 o  180.576   4.7810  220.009   11.576  ?   226.004   16.633  214.378   16.121  182.957   6.7778  178.195   6.7449 4.762192 9.561976     ? 
1 1 1   21    5   10 o  152.860   5.2524  160.386   10.556  ?   143.949   16.117  172.732   13.968  145.751   8.2444  159.969   6.5101 -14.21829 10.50478     ? 
1 1 1   21    5   11 f  136.319   5.5577  125.855   10.158  ?   125.479   14.561  126.211   14.178  136.101   7.9761  136.536   7.7417 -0.4359283 11.11544     ? 
1 1 1   21    5   12 o   50.073   7.7120   17.319   5.0060  ?    21.831   7.7466   14.084   6.5597   55.626   10.772   44.521   11.039 11.10547 15.42402     ? 
1 1 1   21    5   13 o   32.920   8.0524   6.6178   4.2828  ?    7.8367   6.6544   5.7558   5.5957   34.980   11.879   30.860   10.874 4.120478 16.10476     ? 
1 1 1   21    5   14 f   50.082   7.8534   17.894   5.0826  ?    17.431   7.8807   18.223   6.6506   49.371   12.015   50.794   10.117 -1.422695 15.70687     ? 
1 1 1   21    5   15 o  152.788   5.2068  159.005   10.529  ?   153.188   16.094  163.357   13.921  150.190   7.9892  155.387   6.6794 -5.196762 10.41357     ? 
1 1 1   21    5   16 o   64.823   6.2778   28.583   5.4523  ?    30.046   7.9404   27.277   7.4998   66.386   8.9175   63.261   8.8388 3.124760 12.55568     ? 
1 1 1   21    5   17 o  105.603   5.3997   76.049   7.3825  ?    74.530   12.072   76.956   9.3307  104.578   8.6060  106.628   6.5241 -2.049850 10.79944     ? 
1 1 1   21    5   18 o  113.659   5.2513   87.787   7.9941  ?    93.762   11.362   81.929   11.250  117.533   7.2071  109.785   7.6397 7.747726 10.50269     ? 
1 1 1   21    5   19 o  135.174   5.5398  125.360   9.8646  ?   119.081   15.248  129.880   12.936  132.028   8.6104  138.321   6.9727 -6.292618 11.07963     ? 
1 1 1   21    5   20 o   38.969   8.8919   10.385   5.2004  ?    10.002   8.4736   10.617   6.5867   39.081   13.404   38.857   11.687 0.2235260 17.78379     ? 
1 1 1   21    5   21 o  116.918   5.8479   93.311   9.1682  ?    96.260   13.120   90.498   12.817  118.730   8.2387  115.106   8.3014 3.624039 11.69573     ? 
1 1 1   21    5   22 f   74.242   6.9226   38.292   6.7710  ?    39.621   8.8835   36.449   10.459   76.005   8.7140   72.479   10.759 3.525841 13.84521     ? 
1 1 1   21    5   23 o   89.456   6.3469   54.226   7.5165  ?    50.392   9.7427   59.863   11.814   85.727   8.4730   93.186   9.4520 -7.459602 12.69376     ? 
1 1 1   21    5   24 o  152.402   5.0466  158.141   10.315  ?   156.743   14.653  159.515   14.522  151.713   7.2010  153.090   7.0724 -1.377197 10.09325     ? 
1 1 1   21    5   25 o   59.780   7.7790   26.117   5.9599  ?    17.998   8.5828   33.677   8.2824   49.578   12.814   69.982   8.8236 -20.40354 15.55795     ? 
1 1 1   21    5   26 o  145.748   5.9874  144.030   11.316  ?   137.567   14.154  155.481   18.840  141.729   7.4455  149.766   9.3788 -8.037537 11.97486     ? 
1 1 1   21    5   27 o   33.410   8.8399   6.1736   5.2682  ?    8.2816   8.3109   4.7576   6.8116   36.301   13.196   30.519   11.766 5.782236 17.67984     ? 
1 1 1   21    5   28 o   97.968   7.9166   70.661   9.8966  ?    55.705   15.433   81.105   12.898   87.851   13.097  108.086   8.8964 -20.23563 15.83314     ? 
1 1 1   21    5   29 o  105.624   10.564   92.295   11.881  ?    65.553   22.563  102.553   13.975   89.782   19.309  121.466   8.5777 -31.68391 21.12886     ? 
1 1 1   21    5   30 o   52.428   8.9234   20.277   6.1203  ?    24.322   9.6873   17.590   7.8957   56.555   13.037   48.301   12.187 8.253853 17.84686     ? 
1 1 1   21    5   31 o   61.559   8.8659   28.761   7.1565  ?    22.782   10.428   34.084   9.8395   54.121   14.191   68.997   10.632 -14.87614 17.73177     ? 
1 1 1   21    5   32 o   55.415   10.154   23.784   7.4658  ?    23.934   12.131   23.692   9.4721   54.989   15.681   55.841   12.905 -0.8514824 20.30866     ? 
1 1 1   21    5   33 o   77.517   7.1494   42.890   7.4077  ?    38.282   10.161   48.119   10.823   72.955   10.384   82.080   9.8305 -9.125389 14.29882     ? 
1 1 1   21    5   34 o   43.591   9.5852   14.778   6.2243  ?    16.091   8.5743   13.315   9.0500   45.411   13.254   41.771   13.851 3.640270 19.17048     ? 
1 1 1   21    5   35 o   27.948   8.5130   0.3536   5.9882  ?   -4.8489   9.2207   4.1482   7.8748   25.448   11.714   30.449   12.355 -5.001133 17.02605     ? 
1 1 1   21    5   36 o   49.112   8.8990   20.065   6.3781  ?    9.9684   9.6713   27.837   8.4846   37.553   14.129   60.671   10.823 -23.11864 17.79791     ? 
1 1 1   21    5   37 o   60.405   8.9882   29.315   6.9437  ?    29.010   8.9891   29.767   10.934   60.994   11.407   59.817   13.894 1.176678 17.97636     ? 
1 1 1   21    5   38 o   32.393   8.2020   5.9737   5.2633  ?    13.573   7.2856  -2.3214   7.6120   40.888   12.290   23.898   10.865 16.98950 16.40403     ? 
1 1 1   21    5   39 o   24.617   7.7059  -0.8164   5.2220  ?   -5.3478   7.6902   3.0607   7.1135   21.909   10.289   27.325   11.474 -5.415552 15.41185     ? 
1 1 1   21    5   40 o   31.391   8.9530   5.5944   5.9005  ?    10.354   8.9210   1.8929   7.8670   35.832   13.550   26.951   11.706 8.881344 17.90598     ? 
1 1 1   21    5   41 o   38.718   9.6533   13.913   6.5518  ?    18.249   8.9250   8.8449   9.6484   44.039   13.675   33.398   13.629 10.64069 19.30662     ? 
1 1 1   21    6    0 f   96.698   9.5060   65.282   10.923  ?    62.255   13.277   71.619   19.212   94.175   10.890   99.221   15.584 0.000000 0.000000     ? 
1 1 1   21    6    1 o  219.091   6.0354  323.424   17.398  ?   332.809   27.584  317.224   22.420  221.529   9.2832  216.652   7.7152 4.877533 12.07072     ? 
1 1 1   21    6    2 o   77.242   6.5816   39.170   6.5682  ?    45.236   11.178   35.970   8.1174   81.575   10.216   72.909   8.3006 8.665932 13.16318     ? 
1 1 1   21    6    3 o  180.976   6.0868  223.480   14.421  ?   213.678   22.763  230.053   18.638  177.430   9.5647  184.522   7.5307 -7.091599 12.17350     ? 
1 1 1   21    6    4 o   65.833   7.7658   30.131   6.4827  ?    29.447   10.457   30.558   8.2621   64.542   12.531   67.124   9.1767 -2.581284 15.53167     ? 
1 1 1   21    6    5 o   90.920   6.6609   56.194   7.9134  ?    55.746   12.681   56.480   10.127   90.497   10.447   91.343   8.2659 -0.8463211 13.32179     ? 
1 1 1   21    6    6 o   76.342   6.5352   40.206   6.5707  ?    32.548   9.5000   47.229   9.0979   69.154   10.242   83.530   8.1203 -14.37620 13.07049     ? 
1 1 1   21    6    7 o   69.769   6.4718   33.871   5.8757  ?    28.832   9.0624   37.525   7.7177   65.059   10.385   74.479   7.7256 -9.419456 12.94351     ? 
1 1 1   21    6    8 o   49.206   8.2615   17.049   5.4099  ?    21.283   7.9350   13.371   7.3951   54.871   11.162   43.541   12.183 11.32947 16.52300     ? 
1 1 1   21    6    9 o  128.216   5.2839  111.893   8.9525  ?   106.896   13.727  115.592   11.810  125.605   8.1477  130.827   6.7302 -5.221649 10.56788     ? 
1 1 1   21    6   10 o   97.808   5.5552   64.427   7.2039  ?    67.116   11.157   62.504   9.4339   99.485   8.3612   96.130   7.3165 3.354843 11.11044     ? 
1 1 1   21    6   11 o  175.625   4.7753  208.458   11.243  ?   206.850   16.127  209.977   15.683  174.943   6.8728  176.307   6.6317 -1.364227 9.550652     ? 
1 1 1   21    6   12 o  251.294   4.8242  426.879   16.259  ?   428.930   23.185  424.894   22.806  251.876   6.8628  250.712   6.7818 1.164261 9.648321     ? 
1 1 1   21    6   13 o  136.411   5.5738  126.623   10.161  ?   115.717   14.493  137.166   14.250  130.537   8.2778  142.285   7.4666 -11.74881 11.14769     ? 
1 1 1   21    6   14 o   67.363   6.4190   30.642   5.7375  ?    32.811   8.9006   29.100   7.5048   69.324   9.5722   65.403   8.5550 3.921310 12.83806     ? 
1 1 1   21    6   15 o   85.665   5.5643   49.794   6.3223  ?    60.239   9.1930   40.421   8.7088   94.259   7.2712   77.070   8.4246 17.18967 11.12852     ? 
1 1 1   21    6   16 o   38.417   8.1400   10.197   4.5116  ?    11.579   6.7627   9.0875   6.0564   40.504   11.756   36.329   11.262 4.174801 16.28003     ? 
1 1 1   21    6   17 o  109.307   5.6079   81.465   8.0473  ?    80.359   12.707   82.206   10.398  108.522   8.7298  110.092   7.0417 -1.570061 11.21582     ? 
1 1 1   21    6   18 o  169.290   5.2985  193.064   11.917  ?   207.586   18.398  182.566   15.643  174.609   7.8555  163.971   7.1125 10.63849 10.59700     ? 
1 1 1   21    6   19 o   70.698   6.8337   34.458   6.3667  ?    33.595   9.9002   35.066   8.3138   69.776   10.578   71.620   8.6544 -1.844971 13.66744     ? 
1 1 1   21    6   20 o   82.569   8.3184   51.338   7.8255  ?    40.358   14.185   56.142   9.3824   74.350   14.745   90.789   7.7047 -16.43892 16.63673     ? 
1 1 1   21    6   21 o   73.343   8.1633   35.524   7.7520  ?    45.046   13.248   30.566   9.5594   80.251   12.308   66.435   10.728 13.81544 16.32661     ? 
1 1 1   21    6   22 o  155.038   5.4296  164.010   11.163  ?   165.265   17.144  163.086   14.708  155.344   8.2281  154.731   7.0868 0.6130219 10.85927     ? 
1 1 1   21    6   23 o   98.823   6.2361   67.834   8.1158  ?    72.192   10.740   62.032   12.391  102.818   7.7878   94.829   9.7419 7.988609 12.47212     ? 
1 1 1   21    6   24 o   90.933   5.7847   56.780   7.0235  ?    50.951   9.9738   62.515   9.8922   86.185   8.6279   95.681   7.7080 -9.496407 11.56949     ? 
1 1 1   21    6   25 o   49.603   11.703   15.511   8.9767  ?    9.8698   11.098   26.183   15.265   40.602   15.163   58.604   17.829 -18.00226 23.40503     ? 
1 1 1   21    6   26 o   73.500   6.6767   37.775   6.5334  ?    40.060   8.9080   35.116   9.6114   76.109   8.7261   70.892   10.108 5.216118 13.35347     ? 
1 1 1   21    6   27 o   55.063   8.6317   22.707   6.1860  ?    24.967   8.2723   19.840   9.3173   58.679   10.912   51.446   13.377 7.232738 17.26339     ? 
1 1 1   21    6   28 o   76.459   6.8197   40.375   6.9476  ?    35.036   9.2858   47.165   10.472   70.741   9.7865   82.177   9.5003 -11.43639 13.63932     ? 
1 1 1   21    6   29 o   38.580   7.8843   9.4320   5.2767  ?   -1.1751   7.5445   19.590   7.3830   25.613   11.285   51.546   11.013 -25.93248 15.76851     ? 
1 1 1   21    6   30 o   69.499   8.5976   35.380   7.4056  ?    36.625   12.690   34.738   9.1196   68.956   14.193   70.042   9.7072 -1.086060 17.19522     ? 
1 1 1   21    6   31 f   41.698   8.9409   13.087   5.6605  ?    8.3234   8.4949   16.892   7.5915   36.029   13.303   47.368   11.950 -11.33954 17.88186     ? 
1 1 1   21    6   32 o   41.599   8.9204   13.084   6.0540  ?    19.315   7.8168   3.7440   9.5704   50.720   11.725   32.478   13.447 18.24164 17.84083     ? 
1 1 1   21    6   33 o   41.399   9.8192   12.981   6.4050  ?    13.852   8.2709   11.677   10.124   42.492   13.159   40.306   14.577 2.185986 19.63835     ? 
1 1 1   21    6   34 o   37.470   9.0523   9.6917   5.7203  ?    14.625   8.2129   5.0431   7.9720   43.442   13.047   31.498   12.552 11.94364 18.10452     ? 
1 1 1   21    6   35 o   87.512   7.1636   56.579   8.1639  ?    48.892   12.528   62.253   10.763   81.313   11.487   93.711   8.5629 -12.39768 14.32715     ? 
1 1 1   21    6   36 o   44.447   9.5854   15.560   7.0719  ?    5.1014   10.165   25.370   9.8448   33.031   13.782   55.863   13.325 -22.83286 19.17076     ? 
1 1 1   21    6   37 o   36.823   9.8253   10.020   6.5865  ?    10.475   8.5820   9.3681   10.274   37.035   13.418   36.610   14.357 0.4250069 19.65052     ? 
1 1 1   21    6   38 o   67.629   10.226   35.985   8.4900  ?    29.471   10.163   51.030   15.445   59.489   13.092   75.770   15.713 -16.28132 20.45250     ? 
1 1 1   21    6   39 o   46.600   10.009   19.761   7.0358  ?    22.941   8.9279   14.550   11.430   52.278   12.828   40.923   15.367 11.35494 20.01767     ? 
1 1 1   21    6   40 o   43.782   9.1919   16.913   6.1451  ?    10.504   8.6385   23.478   8.7433   35.452   13.350   52.113   12.639 -16.66115 18.38379     ? 
1 1 1   21    7    0 o  148.680   8.9111  156.543   15.878  ?   144.080   28.396  162.212   19.151  143.138   15.181  154.223   9.3365 -0.000000 0.000000     ? 
1 1 1   21    7    1 o  158.116   5.8722  171.243   11.826  ?   175.838   14.704  162.830   19.897  161.404   6.7922  154.829   9.5812 6.574951 11.74446     ? 
1 1 1   21    7    2 o  122.259   5.8159   97.758   9.2568  ?    87.958   11.546  115.390   15.488  114.065   7.5467  130.452   8.8514 -16.38707 11.63180     ? 
1 1 1   21    7    3 o  136.526   5.2191  125.913   9.5171  ?   125.271   12.868  126.688   14.140  136.189   7.0443  136.863   7.7028 -0.6738129 10.43815     ? 
1 1 1   21    7    4 o  133.273   5.1837  119.663   9.2408  ?   115.196   12.526  124.999   13.689  130.577   7.1517  135.968   7.5058 -5.391724 10.36745     ? 
1 1 1   21    7    5 o  131.425   5.1775  116.396   9.1039  ?   112.010   12.360  121.596   13.460  128.750   7.1574  134.099   7.4831 -5.349380 10.35500     ? 
1 1 1   21    7    6 o   68.275   6.3252   31.794   5.7028  ?    25.051   7.9401   38.979   8.1959   60.683   9.7551   75.866   8.0542 -15.18302 12.65036     ? 
1 1 1   21    7    7 o  112.513   5.6942   85.973   8.5693  ?    79.801   12.239   91.909   12.002  108.490   8.4104  116.535   7.6787 -8.045380 11.38845     ? 
1 1 1   21    7    8 o  123.873   5.2952  103.712   8.7809  ?   102.121   12.009  105.539   12.872  122.882   7.2861  124.864   7.6856 -1.981224 10.59036     ? 
1 1 1   21    7    9 o  236.643   5.5313  379.427   17.546  ?   374.905   25.160  383.708   24.482  235.224   7.9747  238.062   7.6671 -2.837555 11.06252     ? 
1 1 1   21    7   10 o   82.137   6.7034   45.458   7.1465  ?    63.160   10.739   31.388   9.5740   96.489   8.2980   67.784   10.530 28.70462 13.40684     ? 
1 1 1   21    7   11 o  121.813   5.7725  101.074   9.3845  ?    95.793   13.748  105.682   12.841  118.739   8.6324  124.888   7.6660 -6.149193 11.54493     ? 
1 1 1   21    7   12 o  115.432   5.8454   90.926   8.9961  ?    85.801   13.232   95.330   12.267  112.299   8.7848  118.565   7.7138 -6.265457 11.69085     ? 
1 1 1   21    7   13 o   34.063   7.1473   7.4801   4.3552  ?   -3.3065   7.0975   13.994   5.5157   23.663   10.650   44.462   9.5349 -20.79917 14.29461     ? 
1 1 1   21    7   14 o   63.546   6.9094   28.426   5.5843  ?    25.896   8.7283   30.179   7.2659   60.466   11.174   66.626   8.1306 -6.159748 13.81872     ? 
1 1 1   21    7   15 o   93.646   5.6951   59.815   7.1181  ?    61.737   9.6965   57.568   10.482   95.356   7.5813   91.936   8.5006 3.420120 11.39015     ? 
1 1 1   21    7   16 o   63.751   6.2740   27.583   5.3470  ?    30.839   7.8862   24.813   7.2745   67.229   8.7456   60.273   8.9981 6.955154 12.54792     ? 
1 1 1   21    7   17 o   82.342   10.092   48.362   10.860  ?    54.527   15.628   42.605   15.102   88.307   13.194   76.377   15.275 11.92990 20.18471     ? 
1 1 1   21    7   18 o  104.991   5.6410   75.171   7.8911  ?    74.831   11.844   75.442   10.582  104.678   8.4354  105.304   7.4919 -0.6264038 11.28210     ? 
1 1 1   21    7   19 o   78.374   5.9997   42.023   6.2982  ?    40.511   9.0359   43.451   8.7835   76.955   8.7541   79.793   8.2069 -2.838226 11.99946     ? 
1 1 1   21    7   20 o  117.239   5.2590   93.594   8.2696  ?    93.123   11.724   94.060   11.666  116.937   7.4751  117.541   7.3994 -0.6049118 10.51803     ? 
1 1 1   21    7   21 o  152.313   6.1615  157.395   11.828  ?   164.637   20.799  153.933   14.379  154.297   10.050  150.328   7.1313 3.968933 12.32295     ? 
1 1 1   21    7   22 o  109.207   5.4519   81.535   7.9719  ?    76.062   11.275   87.006   11.273  105.471   7.9697  112.943   7.4416 -7.471443 10.90388     ? 
1 1 1   21    7   23 o  103.250   5.5265   72.852   7.6477  ?    70.094   10.867   75.559   10.765  101.268   8.0002  105.232   7.6267 -3.964165 11.05302     ? 
1 1 1   21    7   24 o   95.730   7.4424   66.366   8.6498  ?    70.718   10.468   57.001   15.357  101.687   7.6752   89.773   12.753 11.91328 14.88474     ? 
1 1 1   21    7   25 o  102.289   5.5855   71.946   7.6490  ?    66.871   10.803   77.048   10.832   98.583   8.1698  105.994   7.6189 -7.411232 11.17110     ? 
1 1 1   21    7   26 o   83.489   6.4648   47.318   7.1445  ?    38.616   9.3755   59.369   11.033   74.467   9.3865   92.510   8.8920 -18.04230 12.92954     ? 
1 1 1   21    7   27 o   18.182   6.1618  -8.7193   4.2552  ?  -11.4820   5.6768  -5.1763   6.4286   15.670   7.7084   20.694   9.6153 -5.023680 12.32368     ? 
1 1 1   21    7   28 o   39.832   8.8331   11.462   5.6902  ?    16.485   7.4802   4.5636   8.7664   47.085   11.853   32.578   13.100 14.50753 17.66628     ? 
1 1 1   21    7   29 o   94.803   7.2294   64.434   9.0660  ?    53.305   12.909   75.263   12.735   86.132   11.174  103.475   9.1755 -17.34311 14.45870     ? 
1 1 1   21    7   30 o   63.691   9.1902   30.697   7.5119  ?    30.309   9.8917   31.224   11.546   63.716   12.015   63.667   13.910 0.4916000E-01 18.38041     ? 
1 1 1   21    7   31 o   34.932   9.0911   7.2523   5.7554  ?    11.080   8.3084   3.7212   7.9803   39.298   13.274   30.567   12.425 8.730930 18.18225     ? 
1 1 1   21    7   32 o   33.976   8.9517   6.9067   5.5185  ?    9.9212   8.1777   4.3862   7.4778   37.511   13.151   30.441   12.149 7.069822 17.90347     ? 
1 1 1   21    7   33 o   48.614   9.9426   18.459   6.9333  ?    23.144   10.200   14.435   9.4529   54.008   13.974   43.220   14.147 10.78819 19.88514     ? 
1 1 1   21    7   34 o   47.109   11.385   16.799   8.7940  ?    24.405   13.388   11.027   11.663   53.958   16.747   40.260   15.428 13.69733 22.77055     ? 
1 1 1   21    7   35 o   37.758   9.3763   10.591   5.9231  ?    8.5310   9.1505   12.077   7.7707   35.902   13.688   39.614   12.818 -3.712666 18.75261     ? 
1 1 1   21    7   36 o   65.127   8.7366   33.217   7.2700  ?    37.045   11.343   30.548   9.4711   67.857   12.935   62.397   11.748 5.460171 17.47312     ? 
1 1 1   21    7   37 o   44.124   8.8783   15.586   5.9043  ?    8.5419   8.2175   23.104   8.4891   34.534   13.018   53.713   12.076 -19.17835 17.75668     ? 
1 1 1   21    7   38 o   34.309   9.4586   8.5620   6.2870  ?    9.3685   8.4743   7.5747   9.3762   34.999   13.213   33.619   13.538 1.380600 18.91711     ? 
1 1 1   21    7   39 o   32.203   9.0346   5.5141   6.0028  ?    12.308   9.2555   0.5813   7.8864   38.323   13.927   26.082   11.513 12.24102 18.06917     ? 
1 1 1   21    7   40 o   40.238   9.3886   14.386   6.4194  ?    6.9941   9.0565   21.849   9.1004   31.650   13.091   48.825   13.462 -17.17469 18.77722     ? 
1 1 1   21    8    0 o   72.550   11.033   37.908   8.9952  ?    48.363   15.869   32.959   10.919   79.433   16.953   65.667   14.124 -0.000000 0.000000     ? 
1 1 1   21    8    1 o  217.053   5.1335  317.806   14.773  ?   322.839   22.756  314.140   19.423  218.410   7.7678  215.695   6.7136 2.715836 10.26700     ? 
1 1 1   21    8    2 o  252.684   5.5691  432.271   18.873  ?   430.496   26.865  434.001   26.519  252.152   7.9432  253.217   7.8081 -1.065155 11.13824     ? 
1 1 1   21    8    3 o   85.227   9.8914   52.821   9.3715  ?    54.704   10.866   47.351   18.519   89.755   9.0255   80.699   17.604 9.056511 19.78283     ? 
1 1 1   21    8    4 o  124.594   6.5854  106.859   10.716  ?   112.148   13.882   99.060   16.859  128.668   8.0436  120.519   10.429 8.149445 13.17072     ? 
1 1 1   21    8    5 o  108.784   6.3515   80.424   8.7485  ?    80.529   10.739   80.216   15.084  109.117   7.3378  108.450   10.369 0.6672668 12.70299     ? 
1 1 1   21    8    6 o   85.770   5.9482   49.665   6.8212  ?    47.156   9.2104   52.712   10.151   83.402   8.2333   88.137   8.5869 -4.735374 11.89633     ? 
1 1 1   21    8    7 o   18.153   6.0291  -6.0066   3.7574  ?   -3.4903   5.4838  -8.2334   5.1588   20.116   9.1749   16.190   7.8245 3.926384 12.05826     ? 
1 1 1   21    8    8 o   32.416   8.1356   5.2184   4.6921  ?    1.0295   6.3452   10.273   6.9701   26.081   10.886   38.752   12.093 -12.67100 16.27123     ? 
1 1 1   21    8    9 o  125.330   5.3646  107.167   8.9446  ?   114.586   12.188   98.505   13.168  130.162   6.9810  120.499   8.1474 9.662468 10.72916     ? 
1 1 1   21    8   10 o   83.869   5.5018   47.464   6.1738  ?    51.272   9.1238   44.248   8.3850   86.952   7.8230   80.786   7.7383 6.165482 11.00362     ? 
1 1 1   21    8   11 o   79.482   5.6659   43.099   6.0077  ?    40.226   8.7692   45.639   8.2471   76.913   8.5003   82.050   7.4937 -5.137138 11.33184     ? 
1 1 1   21    8   12 o  261.338   5.2392  464.507   18.216  ?   474.846   24.422  451.541   27.348  264.826   6.8753  257.851   7.9075 6.974670 10.47844     ? 
1 1 1   21    8   13 o  141.378   5.2253  135.351   9.8753  ?   132.839   13.373  138.364   14.645  139.995   7.1219  142.761   7.6481 -2.766296 10.45062     ? 
1 1 1   21    8   14 o  155.734   5.1986  164.913   10.794  ?   167.946   14.570  161.223   16.069  157.433   6.8997  154.035   7.7778 3.397675 10.39712     ? 
1 1 1   21    8   15 o  103.102   5.5414   72.242   7.6378  ?    71.651   10.369   72.943   11.293  102.697   7.5278  103.507   8.1339 -0.8105621 11.08275     ? 
1 1 1   21    8   16 o   53.870   7.5777   20.584   5.3491  ?    23.110   7.3710   17.774   7.7747   58.065   9.4644   49.676   11.837 8.389000 15.15537     ? 
1 1 1   21    8   17 o  143.222   5.3216  140.393   10.125  ?   146.554   13.604  132.743   15.159  146.928   6.9032  139.515   8.1008 7.412506 10.64320     ? 
1 1 1   21    8   18 o  118.429   6.5302   96.758   10.177  ?    92.796   15.820   99.555   13.293  116.076   10.161  120.781   8.2053 -4.705765 13.06040     ? 
1 1 1   21    8   19 o  142.169   5.4286  138.013   10.247  ?   139.728   13.614  135.771   15.564  143.359   7.0801  140.979   8.2310 2.380508 10.85712     ? 
1 1 1   21    8   20 o   82.029   7.2919   47.253   7.5429  ?    48.684   9.3072   44.513   12.876   84.334   8.2280   79.723   12.041 4.610428 14.58383     ? 
1 1 1   21    8   21 o  230.371   5.6895  363.071   17.580  ?   367.471   24.933  358.722   24.790  231.773   8.0203  228.969   8.0719 2.804581 11.37893     ? 
1 1 1   21    8   22 o   93.271   6.7907   57.994   8.1095  ?    66.503   14.070   53.761   9.9236   97.922   10.713   88.620   8.3486 9.302750 13.58150     ? 
1 1 1   21    8   23 o  220.148   5.2631  329.388   15.425  ?   319.499   20.466  342.391   23.469  216.540   7.0466  223.755   7.8197 -7.215469 10.52628     ? 
1 1 1   21    8   24 o   99.309   6.1754   68.081   8.0921  ?    68.329   10.558   67.727   12.598   99.783   7.8887   98.835   9.5033 0.9472733 12.35090     ? 
1 1 1   21    8   25 o   49.936   8.7430   20.942   6.6165  ?    28.829   7.9669   3.4079   11.879   64.408   9.2220   35.464   14.856 28.94417 17.48596     ? 
1 1 1   21    8   26 o   88.931   6.3325   55.022   7.4776  ?    55.691   9.9419   54.150   11.347   89.784   8.2556   88.078   9.6045 1.705643 12.66497     ? 
1 1 1   21    8   27 o   51.388   8.4063   19.549   5.6727  ?    19.443   7.8010   19.669   8.2637   51.326   11.604   51.450   12.166 -0.1240768 16.81257     ? 
1 1 1   21    8   28 o   45.833   9.5206   13.591   6.1102  ?    24.182   10.823   8.6359   7.4026   55.949   14.353   35.717   12.513 20.23178 19.04116     ? 
1 1 1   21    8   29 o   66.314   7.3048   31.270   6.4873  ?    29.423   8.8914   33.372   9.4865   64.230   10.321   68.397   10.341 -4.167068 14.60964     ? 
1 1 1   21    8   30 o  103.503   6.0597   75.050   8.3645  ?    76.355   11.312   73.476   12.424  104.746   8.0516  102.260   9.0582 2.485527 12.11940     ? 
1 1 1   21    8   31 o   27.681   8.0514   2.5415   4.8083  ?    2.6302   6.7047   2.4476   6.8996   27.634   11.329   27.729   11.444 -0.9502411E-01 16.10281     ? 
1 1 1   21    8   32 o   35.187   9.3303   7.9451   5.8975  ?    8.2236   9.1263   7.7454   7.7276   35.993   13.682   34.380   12.689 1.612724 18.66055     ? 
1 1 1   21    8   33 o   39.338   9.0366   11.264   6.0328  ?    3.5089   9.0717   17.413   8.0779   31.284   13.034   47.393   12.520 -16.10842 18.07314     ? 
1 1 1   21    8   34 o   31.023   7.7166   2.4980   5.1862  ?   -9.6041   7.4929   13.628   7.1856   19.961   9.5923   42.086   12.090 -22.12485 15.43319     ? 
1 1 1   21    8   35 o   48.865   9.4905   19.297   6.3705  ?    17.601   8.4486   21.533   9.6986   46.628   13.013   51.103   13.818 -4.474243 18.98100     ? 
1 1 1   21    8   36 o   42.350   10.106   14.773   6.7855  ?    16.043   10.113   13.732   9.1513   43.679   14.645   41.021   13.931 2.658043 20.21294     ? 
1 1 1   21    8   37 o   50.290   10.280   22.312   7.4065  ?    19.159   10.744   25.167   10.224   46.412   15.077   54.169   13.978 -7.757019 20.55989     ? 
1 1 1   21    8   38 o   65.799   8.6908   35.911   7.3193  ?    41.237   9.7954   29.179   11.014   73.834   9.8910   57.763   14.293 16.07085 17.38159     ? 
1 1 1   21    8   39 o   37.740   8.1319   8.2233   6.2963  ?    24.341   8.7367  -9.1929   9.0819   53.602   12.399   21.878   10.526 31.72341 16.26383     ? 
1 1 1   21    9    0 o  181.892   8.6312  234.142   19.554  ?   206.323   32.687  249.645   24.401  172.251   14.378  191.532   9.5525 -0.000000 0.000000     ? 
1 1 1   21    9    1 o  107.566   6.0019   78.532   8.6463  ?    77.896   12.550   79.106   11.929  107.116   8.7352  108.017   8.2334 -0.9018707 12.00385     ? 
1 1 1   21    9    2 o  129.834   5.7948  114.126   10.081  ?   117.515   14.670  111.095   13.875  131.638   8.3086  128.030   8.0800 3.607788 11.58956     ? 
1 1 1   21    9    3 o   54.197   7.7255   20.850   5.4722  ?    23.987   7.4341   17.139   8.0845   59.384   9.3333   49.010   12.314 10.37401 15.45107     ? 
1 1 1   21    9    4 o  225.835   5.2048  346.450   15.606  ?   355.340   20.805  335.013   23.598  229.317   6.7641  222.354   7.9124 6.963226 10.40956     ? 
1 1 1   21    9    5 o  178.438   7.7334  221.964   14.796  ?   224.885   16.616  210.775   32.518  182.411   6.7912  174.465   13.896 7.946121 15.46680     ? 
1 1 1   21    9    6 o  147.392   5.9407  145.978   11.148  ?   142.818   13.686  152.208   19.215  145.313   7.0218  149.471   9.5843 -4.158264 11.88130     ? 
1 1 1   21    9    7 o   74.326   10.630   50.305   8.8533  ?    59.657   10.096   19.171   18.421   93.779   8.0262   54.872   19.687 38.90632 21.26027     ? 
1 1 1   21    9    8 o   79.163   7.6421   46.179   7.2451  ?    52.339   9.0810   35.392   12.017   87.859   7.7060   70.468   13.199 17.39043 15.28412     ? 
1 1 1   21    9    9 o  358.746   6.3123  871.519   28.706  ?   861.516   35.173  891.471   49.677  356.555   7.3546  360.937   10.261 -4.382263 12.62469     ? 
1 1 1   21    9   10 o  147.453   5.9656  147.855   11.259  ?   147.745   13.977  148.058   18.998  147.687   7.0560  147.218   9.6211 0.4695435 11.93114     ? 
1 1 1   21    9   11 o   74.754   6.9397   37.791   6.7478  ?    36.490   8.4950   40.014   11.108   73.195   8.6529   76.313   10.852 -3.117996 13.87936     ? 
1 1 1   21    9   12 o  174.360   5.8591  206.791   13.033  ?   206.583   16.119  207.185   22.148  174.626   6.8818  174.095   9.4845 0.5303802 11.71820     ? 
1 1 1   21    9   13 o   99.595   5.6444   66.794   7.5014  ?    60.562   10.018   74.748   11.318   94.372   7.9143  104.818   8.0501 -10.44672 11.28889     ? 
1 1 1   21    9   14 o   85.065   5.5817   48.916   6.3009  ?    59.710   9.3021   39.765   8.5651   93.754   7.3972   76.375   8.3610 17.37901 11.16350     ? 
1 1 1   21    9   15 o   79.379   5.6935   43.080   6.0407  ?    40.656   8.7472   45.290   8.3521   77.174   8.4504   81.584   7.6325 -4.410851 11.38698     ? 
1 1 1   21    9   16 o  163.061   5.1683  179.643   11.253  ?   169.385   15.074  192.556   16.913  157.893   7.1178  168.229   7.4954 -10.33546 10.33657     ? 
1 1 1   21    9   17 o   70.024   6.7048   34.108   5.9712  ?    24.714   8.1806   44.820   8.7359   58.980   10.736   81.067   8.0341 -22.08729 13.40959     ? 
1 1 1   21    9   18 o   97.538   5.9111   66.225   7.5509  ?    58.307   11.571   72.098   9.9650   92.131   9.3637  102.945   7.2169 -10.81406 11.82213     ? 
1 1 1   21    9   19 o   80.797   6.2582   44.277   6.7325  ?    40.389   8.8883   49.510   10.312   76.732   8.6361   84.861   9.0597 -8.128418 12.51636     ? 
1 1 1   21    9   20 o   79.234   5.9280   43.080   6.2826  ?    39.295   8.8550   46.916   8.9151   75.655   8.7262   82.814   8.0260 -7.158546 11.85594     ? 
1 1 1   21    9   21 o  153.985   5.3676  160.484   10.984  ?   170.771   16.912  152.979   14.445  158.085   7.9759  149.885   7.1853 8.199356 10.73520     ? 
1 1 1   21    9   22 o  139.357   6.4569  133.614   11.944  ?   133.117   15.793  134.278   18.256  139.312   8.4517  139.401   9.7639 -0.8926392E-01 12.91374     ? 
1 1 1   21    9   23 o   79.480   7.2241   44.227   7.5463  ?    55.402   10.866   33.817   10.488   89.552   9.0466   69.409   11.265 20.14311 14.44819     ? 
1 1 1   21    9   24 o   41.137   8.9016   11.388   5.5957  ?    6.3744   7.4629   17.826   8.4569   33.258   12.431   49.016   12.744 -15.75881 17.80312     ? 
1 1 1   21    9   25 o   52.109   8.9326   19.655   6.0721  ?    17.367   7.7631   23.263   9.7458   48.456   12.006   55.761   13.230 -7.304897 17.86523     ? 
1 1 1   21    9   26 o   57.294   7.8482   23.931   5.8101  ?    23.739   8.3573   24.111   8.0830   56.978   11.334   57.610   10.859 -0.6325607 15.69648     ? 
1 1 1   21    9   27 o   54.190   9.0517   22.126   6.4573  ?    22.261   9.5539   22.013   8.7614   54.166   13.258   54.213   12.328 -0.4712296E-01 18.10331     ? 
1 1 1   21    9   28 o   92.403   7.1794   63.587   8.2922  ?    39.642   11.984   85.580   11.485   73.768   12.112  111.039   7.7116 -37.27142 14.35878     ? 
1 1 1   21    9   29 o   38.711   8.6117   11.001   4.9897  ?    11.260   7.0023   10.734   7.1122   39.080   12.109   38.341   12.248 0.7386551 17.22336     ? 
1 1 1   21    9   30 o   21.607   7.0284  -4.3070   4.7001  ?   -5.7074   6.6744  -2.9294   6.6199   20.707   9.6800   22.506   10.193 -1.799109 14.05685     ? 
1 1 1   21    9   31 o   49.505   9.3196   18.089   6.7061  ?    9.5022   8.9628   29.010   10.108   37.387   13.686   61.622   12.653 -24.23513 18.63913     ? 
1 1 1   21    9   32 o   38.290   8.6268   9.6627   6.0747  ?    18.917   8.0949  -2.2667   9.1908   49.541   12.251   27.040   12.149 22.50062 17.25359     ? 
1 1 1   21    9   33 o   50.767   9.2672   19.497   6.4243  ?    26.857   9.8951   14.134   8.4465   58.808   12.899   42.726   13.309 16.08215 18.53434     ? 
1 1 1   21    9   34 o   31.850   8.9049   5.6714   5.6400  ?    5.0153   8.0900   6.2918   7.8671   31.285   12.583   32.415   12.604 -1.129681 17.80973     ? 
1 1 1   21    9   35 o   33.891   8.6469   7.9005   5.3026  ?    3.4510   7.5758   12.174   7.4245   28.713   11.932   39.070   12.518 -10.35727 17.29388     ? 
1 1 1   21    9   36 o   37.248   9.1978   9.8402   6.2864  ?    17.265   8.7594   1.9550   9.0272   45.484   13.431   29.012   12.570 16.47199 18.39555     ? 
1 1 1   21    9   37 o   57.029   9.5434   27.271   7.0577  ?    30.324   11.301   25.320   9.0366   58.759   14.442   55.298   12.480 3.461201 19.08683     ? 
1 1 1   21    9   38 o   69.116   8.4860   39.568   7.4004  ?    31.534   11.195   45.804   9.8626   60.129   14.121   78.103   9.4145 -17.97428 16.97198     ? 
1 1 1   21    9   39 o   33.277   9.7612   8.0621   6.9159  ?    7.1143   8.6137   9.7814   11.602   31.551   12.876   35.004   14.674 -3.453642 19.52250     ? 
1 1 1   21   10    0 o   31.029   11.739   8.6796   6.5928  ?    6.0011   8.3620   13.080   10.717   26.146   14.999   35.913   18.063 0.000000 0.000000     ? 
1 1 1   21   10    1 o  137.959   5.1933  128.643   9.5744  ?   126.420   12.946  131.328   14.225  136.695   7.0606  139.223   7.6177 -2.528458 10.38664     ? 
1 1 1   21   10    2 o   57.038   8.1031   22.505   5.9221  ?    27.247   9.2793   19.246   7.6924   62.066   11.572   52.011   11.346 10.05499 16.20628     ? 
1 1 1   21   10    3 o  248.635   5.5821  419.774   18.592  ?   403.947   26.624  434.838   25.974  243.969   8.1359  253.301   7.6450 -9.331818 11.16422     ? 
1 1 1   21   10    4 o   60.452   7.9940   28.313   6.0417  ?    14.656   9.2880   38.330   7.9547   45.733   13.906   75.171   7.8894 -29.43797 15.98806     ? 
1 1 1   21   10    5 o  139.569   4.8286  131.686   9.0346  ?   134.880   13.037  128.735   12.532  141.186   6.8842  137.952   6.7727 3.234390 9.657216     ? 
1 1 1   21   10    6 o  108.588   5.0537   79.585   7.3420  ?    88.015   10.705   72.097   10.089  114.021   6.9995  103.155   7.2917 10.86581 10.10750     ? 
1 1 1   21   10    7 o  164.006   5.4652  182.529   12.022  ?   185.357   17.052  179.734   16.951  165.278   7.6918  162.733   7.7659 2.544724 10.93032     ? 
1 1 1   21   10    8 o   82.920   5.9626   46.411   6.5550  ?    37.388   8.8809   57.210   9.7157   74.062   8.9399   91.778   7.8924 -17.71568 11.92529     ? 
1 1 1   21   10    9 o   52.351   7.2453   20.686   4.9019  ?    10.493   7.2685   29.191   6.6388   39.117   12.370   65.584   7.5470 -26.46603 14.49056     ? 
1 1 1   21   10   10 o   67.055   6.8942   33.796   5.5027  ?    18.616   8.0903   46.865   7.5065   50.919   12.036   83.192   6.7272 -32.27300 13.78833     ? 
1 1 1   21   10   11 o  192.695   4.7618  251.554   12.302  ?   250.531   17.633  252.525   17.172  192.284   6.8369  193.107   6.6299 -0.8230743 9.523608     ? 
1 1 1   21   10   12 f  109.096   5.0928   80.800   7.4427  ?    80.414   10.789   81.150   10.281  108.813   7.3920  109.379   7.0076 -0.5659485 10.18568     ? 
1 1 1   21   10   13 o  136.361   5.9769  127.283   10.430  ?   128.235   12.976  125.546   17.531  137.444   7.0387  135.277   9.6618 2.166977 11.95380     ? 
1 1 1   21   10   14 o   40.523   7.8653   11.569   4.8725  ?    18.148   6.6855   4.1158   7.1161   50.496   10.222   30.551   11.957 19.94458 15.73058     ? 
1 1 1   21   10   15 o   88.314   5.8536   52.552   6.8593  ?    42.859   9.1945   64.717   10.300   79.175   8.6579   97.452   7.8803 -18.27647 11.70718     ? 
1 1 1   21   10   16 f  164.665   5.1866  184.682   11.369  ?   186.485   15.221  182.406   17.099  165.725   6.8474  163.605   7.7919 2.119385 10.37310     ? 
1 1 1   21   10   17 o   34.853   7.2137   6.4100   4.2874  ?    15.894   6.4514  -1.0922   5.7378   47.077   10.486   22.630   9.9096 24.44710 14.42750     ? 
1 1 1   21   10   18 o  130.589   5.4479  116.764   9.4101  ?   114.658   14.488  118.301   12.376  129.361   8.3499  131.816   6.9998 -2.455170 10.89576     ? 
1 1 1   21   10   19 o   95.220   5.8982   62.242   7.4465  ?    63.034   9.8560   61.189   11.367   96.086   7.6474   94.353   8.9817 1.732819 11.79633     ? 
1 1 1   21   10   20 o   63.057   7.3882   28.548   5.9447  ?    31.967   7.9295   24.162   8.9827   68.282   8.6580   57.832   11.974 10.45009 14.77650     ? 
1 1 1   21   10   21 o  102.687   5.7438   72.057   7.8368  ?    71.090   10.368   73.347   11.970  102.022   7.5764  103.351   8.6350 -1.328392 11.48758     ? 
1 1 1   21   10   22 o   55.372   8.5215   23.998   6.2038  ?    30.259   7.9335   14.144   9.9529   66.205   8.9341   44.540   14.514 21.66489 17.04300     ? 
1 1 1   21   10   23 o   42.434   9.1119   13.131   5.6466  ?    12.245   8.3386   13.881   7.6738   41.369   13.267   43.498   12.494 -2.129166 18.22388     ? 
1 1 1   21   10   24 o   61.132   7.3576   26.666   5.8511  ?    31.022   8.3909   22.543   8.1632   66.728   9.3751   55.536   11.342 11.19205 14.71523     ? 
1 1 1   21   10   25 o  138.686   8.6012  136.984   13.981  ?   136.334   16.266  138.823   27.356  140.218   8.6486  137.154   14.870 3.064041 17.20231     ? 
1 1 1   21   10   26 o   70.682   10.166   33.502   8.6975  ?    26.062   10.262   52.476   16.388   58.699   13.337   82.664   15.345 -23.96571 20.33125     ? 
1 1 1   21   10   27 o   19.548   6.4295  -5.5737   4.1888  ?   -9.3009   5.9475  -1.9054   5.9004   17.188   8.3297   21.908   9.7965 -4.720402 12.85900     ? 
1 1 1   21   10   28 o   34.161   8.7284   6.2753   5.5075  ?    12.658   8.0809   0.7389   7.5261   41.244   13.043   27.079   11.602 14.16537 17.45675     ? 
1 1 1   21   10   29 o   57.623   8.3180   24.721   6.2541  ?    22.412   9.4802   26.500   8.3217   54.178   13.173   61.067   10.160 -6.888676 16.63598     ? 
1 1 1   21   10   30 o  102.218   5.8037   73.332   7.9354  ?    69.126   11.401   77.285   11.052   99.173   8.5706  105.263   7.8278 -6.090080 11.60737     ? 
1 1 1   21   10   31 o   83.939   6.6993   51.666   7.2634  ?    37.634   10.488   64.599   10.069   71.860   10.881   96.019   7.8180 -24.15920 13.39870     ? 
1 1 1   21   10   32 o   47.181   7.8705   16.381   6.1446  ?    0.5926   8.8543   31.048   8.5340   28.588   12.418   65.773   9.6734 -37.18499 15.74106     ? 
1 1 1   21   10   33 o   94.537   6.1264   63.718   7.7485  ?    60.683   11.163   66.540   10.764   92.123   9.0343   96.951   8.2773 -4.827904 12.25287     ? 
1 1 1   21   10   34 o   44.893   9.2937   15.676   6.3725  ?    24.666   9.4753   8.2515   8.6108   55.123   13.023   34.663   13.263 20.46009 18.58731     ? 
1 1 1   21   10   35 o   77.376   7.2053   44.215   7.4136  ?    48.026   11.403   41.424   9.7572   79.881   10.643   74.870   9.7162 5.010971 14.41064     ? 
1 1 1   21   10   36 o   66.505   8.0761   35.148   6.7870  ?    48.747   9.8430   22.822   9.3708   81.178   9.0399   51.832   13.386 29.34673 16.15222     ? 
1 1 1   21   10   37 o   35.554   9.5857   9.2519   6.6335  ?    4.2269   9.6592   13.737   9.1259   30.956   13.201   40.151   13.903 -9.195652 19.17134     ? 
1 1 1   21   10   38 o   33.028   9.2976   8.1219   6.1820  ?    7.3764   9.2313   8.7281   8.3241   32.568   13.315   33.489   12.980 -0.9207649 18.59527     ? 
1 1 1   21   11    0 o   94.747   8.1185   58.444   9.1538  ?    51.320   10.768   77.002   17.380   85.493   9.7145  104.000   13.010 0.000000 0.000000     ? 
1 1 1   21   11    1 o  205.103   4.7341  284.701   13.019  ?   282.506   18.607  286.806   18.223  204.302   6.7902  205.904   6.5984 -1.601379 9.468158     ? 
1 1 1   21   11    2 o   74.470   5.7083   38.166   5.6258  ?    33.047   8.2564   42.603   7.6862   69.652   8.8376   79.287   7.2274 -9.635368 11.41660     ? 
1 1 1   21   11    3 o   78.303   5.8990   42.352   6.0430  ?    38.336   9.3879   45.193   7.8965   74.946   9.3390   81.660   7.2094 -6.714165 11.79800     ? 
1 1 1   21   11    4 o   46.718   8.8728   13.636   5.1005  ?    20.659   10.290   11.349   5.8726   53.457   14.136   39.979   10.728 13.47776 17.74561     ? 
1 1 1   21   11    5 o  120.667   7.7896   97.650   9.8648  ?   104.169   22.939   96.171   10.927  122.162   13.999  119.172   6.8359 2.990334 15.57925     ? 
1 1 1   21   11    6 o  107.980   8.8130   87.660   9.4247  ?    70.259   21.780   91.669   10.454   99.597   16.304  116.364   6.6980 -16.76665 17.62592     ? 
1 1 1   21   11    7 o  127.573   6.0069  113.137   9.5587  ?   104.297   16.595  117.526   11.693  123.383   10.028  131.762   6.6162 -8.379112 12.01386     ? 
1 1 1   21   11    8 o  100.231   5.7004   67.905   7.5045  ?    70.438   11.979   66.269   9.6279  101.627   8.7881   98.835   7.2627 2.792313 11.40080     ? 
1 1 1   21   11    9 o   39.809   8.3980   11.131   4.8298  ?    11.769   6.7671   10.469   6.8954   40.768   11.739   38.850   12.013 1.918320 16.79596     ? 
1 1 1   21   11   10 o  129.658   5.3778  114.798   9.2818  ?   119.197   12.534  109.457   13.811  132.543   7.0505  126.773   8.1224 5.770561 10.75559     ? 
1 1 1   21   11   11 o   64.817   6.4369   30.013   5.2650  ?    23.103   7.8027   35.788   7.1337   57.064   10.584   72.570   7.3288 -15.50607 12.87372     ? 
1 1 1   21   11   12 o   84.566   5.5776   49.146   6.2670  ?    44.376   9.2091   53.260   8.5530   80.601   8.5183   88.532   7.2027 -7.930733 11.15525     ? 
1 1 1   21   11   13 f  168.878   4.7966  194.147   10.830  ?   180.623   15.543  206.910   15.099  163.047   7.1074  174.710   6.4432 -11.66299 9.593230     ? 
1 1 1   21   11   14 o  102.106   5.2299   71.857   7.0630  ?    60.742   10.262   81.861   9.7356   94.358   8.1087  109.854   6.6073 -15.49586 10.45979     ? 
1 1 1   21   11   15 o   59.834   6.6914   25.379   5.1344  ?    21.802   7.6632   28.293   6.9164   55.280   10.722   64.387   8.0086 -9.106598 13.38283     ? 
1 1 1   21   11   16 o  195.927   5.1865  261.589   13.529  ?   261.522   18.076  261.674   20.402  196.088   6.8726  195.765   7.7697 0.3227234 10.37308     ? 
1 1 1   21   11   17 o   41.140   8.9300   11.915   5.3140  ?    11.621   6.8112   12.372   8.4951   40.323   11.825   41.957   13.384 -1.634075 17.86007     ? 
1 1 1   21   11   18 o   54.445   7.9470   20.971   5.5831  ?    24.971   8.5098   17.948   7.3979   59.045   11.154   49.845   11.323 9.199703 15.89404     ? 
1 1 1   21   11   19 o   53.597   7.9064   18.420   5.6026  ?    10.448   7.0153   32.458   9.3094   38.675   12.143   68.520   10.129 -29.84496 15.81283     ? 
1 1 1   21   11   20 o   87.204   9.2829   58.676   8.5988  ?    62.523   9.9086   46.942   17.305   95.613   7.7263   78.794   16.882 16.81950 18.56580     ? 
1 1 1   21   11   21 o   56.049   9.5815   21.504   6.5171  ?    19.128   7.6139   28.014   12.604   51.256   11.372   60.843   15.424 -9.587471 19.16304     ? 
1 1 1   21   11   22 f  114.331   6.5748   93.959   9.4569  ?   101.435   11.827   80.701   15.749  121.645   7.2483  107.017   10.971 14.62774 13.14954     ? 
1 1 1   21   11   23 o  130.215   5.5411  116.257   9.6432  ?   110.692   12.991  123.086   14.392  126.848   7.6352  133.582   8.0325 -6.733826 11.08225     ? 
1 1 1   21   11   24 o   78.234   9.4866   50.092   8.5763  ?    32.293   14.822   59.051   10.516   64.135   16.967   92.333   8.4908 -28.19890 18.97318     ? 
1 1 1   21   11   25 o   87.616   6.7169   53.676   7.8779  ?    57.192   11.594   50.661   10.737   90.239   9.5792   84.994   9.4183 5.244896 13.43378     ? 
1 1 1   21   11   26 o   41.339   8.9702   11.451   5.5921  ?    6.5670   7.1784   18.991   8.9189   32.813   12.206   49.864   13.148 -17.05086 17.94034     ? 
1 1 1   21   11   27 o  113.553   6.1266   92.248   9.0937  ?    78.692   13.796  102.663   12.092  105.361   9.7624  121.745   7.4052 -16.38396 12.25319     ? 
1 1 1   21   11   28 o  141.516   6.5214  140.457   12.152  ?   143.206   19.143  138.601   15.727  142.055   10.047  140.977   8.3169 1.078171 13.04276     ? 
1 1 1   21   11   29 o   30.741   8.4741   4.2626   5.1391  ?    8.1669   7.7215   1.1579   6.8855   35.105   12.726   26.376   11.194 8.728651 16.94821     ? 
1 1 1   21   11   30 o   43.956   9.3292   15.144   6.0540  ?    11.676   9.1569   17.837   8.0692   39.849   13.919   48.062   12.426 -8.212971 18.65841     ? 
1 1 1   21   11   31 o   64.210   8.5461   31.875   7.0588  ?    25.012   10.469   37.596   9.5586   56.124   13.963   72.296   9.8572 -16.17250 17.09218     ? 
1 1 1   21   11   32 o   88.537   7.0416   58.858   7.9527  ?    42.572   11.851   72.202   10.727   75.750   11.663  101.323   7.8930 -25.57259 14.08319     ? 
1 1 1   21   11   33 o  112.241   5.7689   89.901   8.6774  ?    95.263   12.489   84.897   12.066  115.558   8.0574  108.925   8.2584 6.632774 11.53790     ? 
1 1 1   21   11   34 o   75.196   7.7253   41.574   7.3880  ?    57.729   11.539   30.351   9.6176   88.402   9.7318   61.991   12.001 26.41122 15.45063     ? 
1 1 1   21   11   35 o   30.733   8.8245   5.0443   5.6936  ?    7.3075   8.4553   3.1668   7.7013   33.114   13.012   28.353   11.924 4.761106 17.64908     ? 
1 1 1   21   11   36 f   49.660   9.0999   19.436   6.5119  ?    33.104   10.238   10.150   8.4389   63.468   12.471   35.853   13.255 27.61427 18.19975     ? 
1 1 1   21   11   37 o   20.093   6.8669  -8.9136   5.4498  ?  -11.5060   9.0166  -7.4214   6.8407   20.940   10.173   19.245   9.2263 1.694729 13.73371     ? 
1 1 1   21   11   38 o   26.529   8.5155  -0.8685   6.6609  ?    4.1799   9.7714  -5.2507   9.1039   29.727   12.977   23.330   11.030 6.396563 17.03091     ? 
1 1 1   21   12    0 o  126.134   7.8081  107.587   11.620  ?   104.061   13.612  117.064   22.315  123.282   8.3185  128.987   13.216 0.000000 0.000000     ? 
1 1 1   21   12    1 o   83.467   6.0845   49.411   6.4891  ?    39.588   10.232   56.020   8.3930   76.006   10.036   90.929   6.8816 -14.92384 12.16907     ? 
1 1 1   21   12    2 o  123.478   4.9276  103.707   8.1307  ?    96.031   11.692  110.895   11.315  118.969   7.3269  127.987   6.5910 -9.017380 9.855162     ? 
1 1 1   21   12    3 o   76.935   5.9249   40.762   5.9801  ?    37.892   9.2972   42.787   7.8101   74.463   9.3086   79.408   7.3327 -4.945038 11.84988     ? 
1 1 1   21   12    4 o  114.776   5.2950   89.462   8.1310  ?    89.647   11.119   89.249   11.921  114.955   7.2112  114.597   7.7556 0.3580093 10.59010     ? 
1 1 1   21   12    5 o  100.116   5.1360   68.105   6.8738  ?    66.922   10.093   69.129   9.3874   99.251   7.5816  100.981   6.9307 -1.730110 10.27208     ? 
1 1 1   21   12    6 o   57.463   10.764   23.938   7.8650  ?    23.599   14.906   24.069   9.2587   57.043   17.666   57.884   12.304 -0.8414078 21.52859     ? 
1 1 1   21   12    7 f   95.225   8.9749   58.991   10.636  ?    93.752   17.742   39.493   13.288  116.457   11.358   73.992   13.899 42.46486 17.94980     ? 
1 1 1   21   12    8 o  114.155   5.0523   88.465   7.7090  ?    88.812   11.395   88.173   10.468  114.303   7.4325  114.007   6.8456 0.2958603 10.10467     ? 
1 1 1   21   12    9 o   51.292   7.2950   18.374   4.8079  ?    21.649   7.4164   16.000   6.3146   55.230   10.393   47.354   10.240 7.875145 14.58990     ? 
1 1 1   21   12   10 o   97.049   5.7542   64.840   7.4168  ?    70.908   10.151   57.890   10.863  102.105   7.4118   91.994   8.8040 10.11114 11.50849     ? 
1 1 1   21   12   11 o  160.362   5.9339  176.430   12.157  ?   178.383   15.112  172.847   20.468  162.077   6.9513  158.646   9.6188 3.431534 11.86771     ? 
1 1 1   21   12   12 o  135.195   6.8019  125.575   12.333  ?   123.241   17.435  127.913   17.447  133.908   9.7069  136.482   9.5309 -2.574371 13.60373     ? 
1 1 1   21   12   13 o   76.351   8.5675   42.061   8.2341  ?    28.457   11.536   56.190   11.756   62.326   14.126   90.376   9.6984 -28.05005 17.13493     ? 
1 1 1   21   12   14 o   78.008   7.7025   42.383   8.0242  ?    38.389   11.434   46.260   11.264   74.226   11.484   81.790   10.268 -7.563423 15.40504     ? 
1 1 1   21   12   15 o  178.630   5.7205  214.345   12.968  ?   230.857   22.650  206.291   15.818  183.117   9.2216  174.142   6.7721 8.975372 11.44110     ? 
1 1 1   21   12   16 o   55.541   8.6775   22.740   6.1509  ?    20.718   10.000   23.971   7.8009   53.056   13.890   58.026   10.405 -4.970158 17.35493     ? 
1 1 1   21   12   17 o   70.536   6.2269   35.333   5.6737  ?    26.595   8.4360   42.551   7.6668   62.032   10.139   79.041   7.2316 -17.00965 12.45375     ? 
1 1 1   21   12   18 o  136.325   5.4050  126.317   9.7577  ?   130.525   15.150  123.334   12.756  138.080   8.1799  134.570   7.0671 3.509369 10.80992     ? 
1 1 1   21   12   19 o   54.455   8.1257   21.437   5.7483  ?    23.960   8.3417   19.156   7.9325   57.644   11.192   51.265   11.783 6.378716 16.25146     ? 
1 1 1   21   12   20 o   33.888   8.6167   6.9644   4.9919  ?    8.7756   7.4746   5.5062   6.7069   36.375   12.583   31.401   11.775 4.973890 17.23335     ? 
1 1 1   21   12   21 o   24.883   7.3484   1.2107   4.0960  ?    0.7168   5.8200   1.6955   5.7657   24.403   10.320   25.364   10.464 -0.9616547 14.69681     ? 
1 1 1   21   12   22 o  105.084   6.8282   76.754   9.5681  ?    73.947   12.767   80.350   14.452  103.080   9.2338  107.087   10.062 -4.006485 13.65650     ? 
1 1 1   21   12   23 o   68.874   10.385   35.659   9.0414  ?    35.133   15.439   35.934   11.154   66.764   17.150   70.984   11.715 -4.220772 20.76939     ? 
1 1 1   21   12   24 o   36.946   9.4149   9.0326   5.6026  ?    6.7937   11.030   9.8111   6.5041   36.941   14.751   36.950   11.703 -0.9387970E-02 18.82974     ? 
1 1 1   21   12   25 f   48.416   9.9993   9.5555   6.6167  ?    37.225   14.556   2.3494   7.4285   68.377   16.132   28.454   11.820 39.92297 19.99867     ? 
1 1 1   21   12   26 o  116.171   6.7704   94.253   10.399  ?    88.594   13.455  102.643   16.385  112.288   8.9339  120.054   10.175 -7.766098 13.54073     ? 
1 1 1   21   12   27 o   69.543   8.1904   35.088   7.1241  ?    34.408   8.8662   36.326   11.968   69.849   9.4635   69.238   13.371 0.6107559 16.38085     ? 
1 1 1   21   12   28 o   45.441   9.1837   15.353   6.0503  ?    21.285   8.9458   10.352   8.2138   52.732   12.781   38.151   13.191 14.58134 18.36731     ? 
1 1 1   21   12   29 o   63.333   7.9329   29.742   6.5640  ?    30.294   8.9471   29.099   9.6597   64.771   10.298   61.895   12.069 2.876732 15.86572     ? 
1 1 1   21   12   30 o  106.050   5.8282   79.282   8.2851  ?    77.631   11.837   80.867   11.600  104.858   8.4164  107.241   8.0646 -2.383362 11.65645     ? 
1 1 1   21   12   31 o   42.324   10.541   13.007   7.8297  ?    19.314   10.965   6.4462   11.184   48.821   15.157   35.826   14.653 12.99509 21.08160     ? 
1 1 1   21   12   32 o   23.726   7.3756  -2.4914   5.0212  ?  -11.5384   7.9270   3.5708   6.4889   19.699   9.5628   27.753   11.232 -8.054605 14.75127     ? 
1 1 1   21   12   33 o   34.099   8.8518   8.2775   5.4335  ?    5.3730   7.9722   10.797   7.4252   31.033   12.488   37.166   12.549 -6.132778 17.70370     ? 
1 1 1   21   12   34 o   62.638   8.0986   30.363   6.5822  ?    38.595   9.7080   23.359   8.9548   71.812   10.079   53.465   12.679 18.34709 16.19722     ? 
1 1 1   21   12   35 o   32.314   8.8517   7.3036   5.4799  ?    6.2781   8.2607   8.1097   7.3233   31.593   12.712   33.036   12.321 -1.443466 17.70336     ? 
1 1 1   21   12   36 o   34.110   8.8132   6.0585   5.8020  ?    17.119   9.1446  -1.3939   7.5064   44.139   13.864   24.081   10.884 20.05831 17.62645     ? 
1 1 1   21   12   37 o   38.403   9.4110   12.563   6.3108  ?    19.851   9.2445   6.2018   8.6361   46.074   13.843   30.731   12.753 15.34325 18.82195     ? 
1 1 1   21   13    0 o  313.439   8.2394  677.920   29.938  ?   683.757   34.728  661.031   59.076  317.707   8.1617  309.171   14.316 0.000000 0.000000     ? 
1 1 1   21   13    1 o  176.423   4.9255  209.461   11.289  ?   218.220   18.585  204.340   14.210  179.080   7.7375  173.766   6.0970 5.313126 9.851024     ? 
1 1 1   21   13    2 o   98.427   5.1994   65.659   6.8522  ?    71.303   9.9581   60.584   9.4434  102.452   7.2465   94.402   7.4580 8.049461 10.39876     ? 
1 1 1   21   13    3 o   76.028   5.8695   39.323   5.9755  ?    36.396   8.2333   42.581   8.6862   73.030   8.4052   79.026   8.1948 -5.995834 11.73892     ? 
1 1 1   21   13    4 o   76.171   6.5577   38.561   6.5479  ?    34.512   8.2676   45.375   10.725   71.069   8.6731   81.273   9.8383 -10.20480 13.11546     ? 
1 1 1   21   13    5 o   90.251   6.4615   56.195   7.4981  ?    57.305   9.4154   54.270   12.397   91.758   7.6502   88.744   10.415 3.014748 12.92292     ? 
1 1 1   21   13    6 o   53.541   8.1213   20.080   5.5734  ?    17.830   7.1631   23.530   8.8722   49.872   11.003   57.209   11.948 -7.337914 16.24265     ? 
1 1 1   21   13    7 o  135.217   5.9738  125.567   10.346  ?   127.273   12.908  122.501   17.304  136.886   7.0302  133.548   9.6602 3.338348 11.94755     ? 
1 1 1   21   13    8 o  147.046   5.3360  148.164   10.240  ?   142.574   16.324  151.791   13.149  144.479   8.4237  149.612   6.5522 -5.132980 10.67192     ? 
1 1 1   21   13    9 o  166.555   5.5798  189.331   12.417  ?   186.055   18.288  192.133   16.914  165.089   8.2589  168.022   7.5052 -2.932861 11.15965     ? 
1 1 1   21   13   10 o  132.085   4.9199  118.256   8.6982  ?   122.628   12.801  114.507   11.855  134.311   7.1060  129.859   6.8063 4.451691 9.839712     ? 
1 1 1   21   13   11 o  225.206   5.1504  343.163   15.479  ?   325.971   20.684  365.047   23.336  218.941   7.0433  231.471   7.5165 -12.52974 10.30072     ? 
1 1 1   21   13   12 o   55.780   7.2850   21.978   5.2985  ?    18.072   7.4190   26.044   7.5696   50.019   11.322   61.540   9.1705 -11.52046 14.57000     ? 
1 1 1   21   13   13 o   69.143   6.0381   33.199   5.5112  ?    29.930   8.3033   35.774   7.3682   65.900   9.3937   72.386   7.5889 -6.486115 12.07617     ? 
1 1 1   21   13   14 o   98.335   5.3248   67.166   6.8919  ?    56.527   10.193   76.127   9.3543   90.833   8.3661  105.836   6.5895 -15.00267 10.64959     ? 
1 1 1   21   13   15 o  107.612   5.4386   78.955   7.8421  ?    77.450   10.811   80.628   11.393  106.561   7.5637  108.663   7.8168 -2.102371 10.87714     ? 
1 1 1   21   13   16 f   76.254   6.4599   40.584   6.5017  ?    34.783   9.5866   45.524   8.8475   70.927   10.077   81.580   8.0856 -10.65285 12.91981     ? 
1 1 1   21   13   17 o   93.059   5.7436   59.394   7.1630  ?    60.223   9.9710   58.511   10.297   93.778   7.9271   92.340   8.3136 1.437721 11.48715     ? 
1 1 1   21   13   18 o   80.394   6.5337   44.858   6.9630  ?    43.811   10.612   45.649   9.2271   79.365   9.9688   81.424   8.4487 -2.059158 13.06740     ? 
1 1 1   21   13   19 o   44.355   8.2572   15.620   5.0849  ?    8.3797   8.9975   19.018   6.1637   37.063   13.690   51.647   9.2366 -14.58405 16.51430     ? 
1 1 1   21   13   20 o  131.970   6.9948  130.149   11.457  ?    90.391   18.015  157.152   14.846  112.631   11.925  151.310   7.3151 -38.67923 13.98953     ? 
1 1 1   21   13   21 o   67.819   9.9361   37.921   7.8368  ?    25.920   15.215   42.254   9.1428   57.575   17.851   78.063   8.7319 -20.48830 19.87222     ? 
1 1 1   21   13   22 o   98.584   8.2270   68.144   9.0876  ?    71.651   19.146   67.124   10.325   98.547   14.485   98.621   7.8052 -0.7393646E-01 16.45407     ? 
1 1 1   21   13   23 o  120.560   5.9274  101.172   9.5817  ?   101.934   13.754  100.454   13.356  120.950   8.4780  120.170   8.2863 0.7800522 11.85489     ? 
1 1 1   21   13   24 o  104.163   6.5639   76.339   9.0505  ?    61.268   12.457   93.187   13.171   92.884   9.9992  115.442   8.5061 -22.55805 13.12771     ? 
1 1 1   21   13   25 o   94.420   8.2488   66.886   9.8408  ?    55.954   15.977   73.569   12.492   86.597   13.755  102.243   9.1088 -15.64637 16.49769     ? 
1 1 1   21   13   26 o   22.263   7.0242  -1.9350   4.2954  ?   -3.5633   6.2388  -0.4675   5.9227   21.290   9.7396   23.235   10.124 -1.944935 14.04841     ? 
1 1 1   21   13   27 o   54.004   8.3199   20.615   6.2092  ?    10.223   8.1298   35.164   9.6192   37.915   13.122   70.093   10.231 -32.17840 16.63973     ? 
1 1 1   21   13   28 o  121.228   5.5424  103.256   8.9767  ?    94.109   12.786  112.148   12.606  115.643   8.2428  126.813   7.4113 -11.17020 11.08472     ? 
1 1 1   21   13   29 o   69.398   7.7912   36.044   6.7830  ?    23.885   9.3944   49.287   9.8040   55.423   12.882   83.372   8.7672 -27.94894 15.58239     ? 
1 1 1   21   13   30 o   56.479   7.9879   23.703   5.9282  ?    30.952   8.7363   17.516   8.0707   65.495   9.9447   47.462   12.503 18.03274 15.97589     ? 
1 1 1   21   13   31 o   19.393   6.5418  -9.0606   4.5462  ?   -2.2259   7.3365 -13.3210   5.7924   23.840   10.769   14.947   7.4299 8.892488 13.08369     ? 
1 1 1   21   13   32 o   50.515   9.2329   21.849   6.5680  ?    14.387   10.073   27.368   8.6630   41.756   14.598   59.274   11.309 -17.51787 18.46583     ? 
1 1 1   21   13   33 o   26.843   7.9779   0.6189   5.2744  ?   -5.6944   7.4796   6.8638   7.4389   21.601   10.145   32.086   12.315 -10.48495 15.95574     ? 
1 1 1   21   13   34 o   28.695   8.3887   3.2289   5.3792  ?    7.6150   8.0010  -0.3891   7.2667   32.840   12.727   24.550   10.932 8.290327 16.77746     ? 
1 1 1   21   13   35 o   24.686   7.7953  -0.5521   5.2563  ?    0.2930   7.6778  -1.2977   7.2111   25.621   11.332   23.750   10.708 1.871355 15.59062     ? 
1 1 1   21   13   36 o   40.759   9.5828   15.109   6.1129  ?    14.251   8.3392   16.106   8.9868   39.760   13.300   41.759   13.800 -1.999245 19.16569     ? 
1 1 1   21   14    0 o   99.999   7.5830   68.702   10.036  ?    0.0000   0.0000   68.702   10.036   99.999   7.5830   99.999   7.5830 -0.000000 0.000000     ? 
1 1 1   21   14    1 o   72.810   5.9852   35.374   5.6524  ?    39.483   9.4694   33.099   7.0452   75.880   9.3040   69.739   7.5317 6.140617 11.97040     ? 
1 1 1   21   14    2 o  108.231   5.5737   79.513   7.8608  ?    81.176   12.777   78.499   9.9711  108.940   8.7443  107.523   6.9138 1.416901 11.14741     ? 
1 1 1   21   14    3 f   90.904   6.0104   57.122   7.0032  ?    54.117   11.599   58.846   8.7851   88.736   9.7457   93.072   7.0372 -4.336807 12.02086     ? 
1 1 1   21   14    4 o   51.274   7.7699   18.532   4.9637  ?    18.476   8.8000   18.558   6.0113   50.448   12.942   52.101   8.6020 -1.653290 15.53977     ? 
1 1 1   21   14    5 o   55.181   6.3897   20.457   4.6645  ?    23.316   7.3742   18.550   6.0224   58.279   9.4335   52.082   8.6209 6.196991 12.77932     ? 
1 1 1   21   14    6 o  205.631   5.1051  287.617   14.009  ?   288.088   18.896  287.042   20.874  205.964   6.8400  205.298   7.5804 0.6661530 10.21022     ? 
1 1 1   21   14    7 f   78.103   5.7234   42.476   5.8634  ?    36.378   8.8452   47.256   7.8314   72.828   9.0549   83.379   7.0026 -10.55076 11.44672     ? 
1 1 1   21   14    8 o   64.174   6.7517   30.775   5.2510  ?    20.451   8.0714   38.350   6.9143   53.235   11.629   75.112   6.8630 -21.87753 13.50334     ? 
1 1 1   21   14    9 o   96.682   6.5173   63.958   7.6361  ?    65.117   14.295   63.495   9.0328   96.773   11.013   96.592   6.9720 0.1804276 13.03468     ? 
1 1 1   21   14   10 o   40.946   8.7229   11.705   4.9491  ?    12.323   8.7755   11.417   5.9932   42.020   13.625   39.872   10.896 2.147591 17.44570     ? 
1 1 1   21   14   11 o  121.637   4.9449  100.577   8.0366  ?   102.583   11.949   98.921   10.860  122.671   7.2620  120.604   6.7135 2.067711 9.889774     ? 
1 1 1   21   14   12 o  104.856   5.5287   75.118   7.7658  ?    75.500   10.733   74.697   11.250  105.187   7.6076  104.525   8.0243 0.6619720 11.05736     ? 
1 1 1   21   14   13 o  108.284   5.5243   79.810   8.0101  ?    75.514   10.953   84.750   11.744  105.173   7.7646  111.395   7.8601 -6.221924 11.04853     ? 
1 1 1   21   14   14 o   84.357   6.2958   47.676   6.9575  ?    35.224   9.1517   64.728   10.710   71.476   9.5459   97.238   8.2113 -25.76239 12.59169     ? 
1 1 1   21   14   15 o  110.198   5.8645   82.966   8.6304  ?    87.036   12.933   79.699   11.588  112.540   8.5680  107.856   8.0099 4.684006 11.72897     ? 
1 1 1   21   14   16 o  129.217   6.3263  116.977   10.541  ?   108.618   17.102  122.098   13.386  124.877   10.210  133.557   7.4725 -8.679871 12.65269     ? 
1 1 1   21   14   17 o   52.636   7.6407   19.908   5.0524  ?    19.463   8.6274   20.140   6.2330   51.277   12.628   53.996   8.6062 -2.719212 15.28144     ? 
1 1 1   21   14   18 o  166.894   6.1069  192.171   12.561  ?   194.582   22.803  191.120   15.051  166.605   10.204  167.184   6.7117 -0.5787964 12.21380     ? 
1 1 1   21   14   19 o   80.692   9.1136   50.585   7.0618  ?    42.496   16.451   52.412   7.8189   73.835   16.967   87.549   6.6584 -13.71393 18.22716     ? 
1 1 1   21   14   20 o   31.551   8.8570   4.8120   5.2521  ?    0.2228   10.669   6.2800   6.0340   31.529   13.663   31.573   11.274 -0.4337883E-01 17.71394     ? 
1 1 1   21   14   21 o   26.518   7.2510   2.7410   3.9948  ?   -2.4110   6.2313   6.3359   5.2051   22.237   9.9963   30.799   10.506 -8.562063 14.50194     ? 
1 1 1   21   14   22 o   27.418   7.4431   2.8283   4.2764  ?   -3.1307   6.5047   7.3643   5.6752   22.155   10.061   32.681   10.971 -10.52619 14.88614     ? 
1 1 1   21   14   23 o   76.839   6.7417   41.098   6.8651  ?    45.928   10.756   37.777   8.9180   80.403   9.9735   73.275   9.0737 7.127914 13.48343     ? 
1 1 1   21   14   24 o  101.783   5.6822   72.246   7.7376  ?    69.641   11.213   74.614   10.691   99.870   8.3704  103.696   7.6867 -3.825676 11.36438     ? 
1 1 1   21   14   25 o  116.557   7.4311   97.543   11.245  ?    94.487   18.120   99.457   14.341  114.112   11.839  119.001   8.9850 -4.889610 14.86219     ? 
1 1 1   21   14   26 o   35.322   8.6093   7.0515   5.5284  ?   -0.0308   7.6098   14.967   8.0450   26.427   11.496   44.218   12.819 -17.79083 17.21855     ? 
1 1 1   21   14   27 o   93.117   7.6548   61.125   9.4016  ?    78.425   14.815   49.460   12.165  103.932   10.628   82.301   11.020 21.63087 15.30965     ? 
1 1 1   21   14   28 o   42.936   8.5294   13.281   5.9306  ?    23.721   8.4222   3.0122   8.3525   55.906   11.611   29.965   12.497 25.94124 17.05877     ? 
1 1 1   21   14   29 o   44.328   8.7043   15.844   5.5460  ?    10.325   8.9165   19.327   7.0828   37.987   13.690   50.670   10.754 -12.68246 17.40868     ? 
1 1 1   21   14   30 o   42.550   9.3197   13.878   5.9977  ?    19.687   9.0897   9.3987   7.9819   49.211   13.407   35.889   12.950 13.32220 18.63948     ? 
1 1 1   21   14   31 o   25.792   7.4527  -0.2073   5.0371  ?  -14.7046   8.5627   7.4643   6.2289   19.414   9.5335   32.169   11.458 -12.75506 14.90543     ? 
1 1 1   21   14   32 o   66.170   8.1063   32.023   6.8488  ?    45.624   11.271   24.062   8.6233   77.522   10.840   54.818   12.056 22.70417 16.21259     ? 
1 1 1   21   14   33 o   26.957   7.9031   0.1522   5.0172  ?    8.9446   7.8923  -5.8111   6.4996   34.304   12.791   19.609   9.2851 14.69488 15.80610     ? 
1 1 1   21   14   34 o   32.604   8.3248   4.8125   5.4910  ?    15.780   8.2161  -4.0405   7.3817   43.031   13.078   22.178   10.304 20.85256 16.64957     ? 
1 1 1   21   14   35 o   32.635   8.9601   8.1931   5.6481  ?    6.8501   8.2432   9.3816   7.7545   31.359   12.670   33.911   12.672 -2.551386 17.92016     ? 
1 1 1   21   15    0 o   83.609   7.9949   48.576   8.7775  ?    0.0000   0.0000   48.576   8.7775   83.609   7.9949   83.609   7.9949 -0.000000 0.000000     ? 
1 1 1   21   15    1 o  148.925   5.0711  152.872   9.6892  ?   144.219   16.003  157.880   12.175  145.210   8.2161  152.641   5.9465 -7.430740 10.14227     ? 
1 1 1   21   15    2 o  135.299   5.1254  123.428   9.1939  ?   132.719   14.318  116.910   11.993  139.467   7.6541  131.130   6.8187 8.337738 10.25082     ? 
1 1 1   21   15    3 o   75.695   5.5691   39.386   5.5984  ?    37.134   8.3819   41.200   7.5224   73.616   8.4887   77.773   7.2111 -4.156487 11.13816     ? 
1 1 1   21   15    4 o  110.712   4.9800   83.174   7.3763  ?    87.182   10.911   79.801   10.010  113.125   7.1910  108.299   6.8913 4.825859 9.959966     ? 
1 1 1   21   15    5 o   64.021   6.0788   28.878   5.0571  ?    24.123   7.7598   32.388   6.6675   59.103   9.7885   68.940   7.2105 -9.837063 12.15760     ? 
1 1 1   21   15    6 o   56.407   6.5646   22.407   4.7685  ?    21.110   7.2935   23.375   6.3020   54.366   10.381   58.449   8.0386 -4.082687 13.12918     ? 
1 1 1   21   15    7 o   91.057   5.2336   55.909   6.3493  ?    65.686   9.5312   48.108   8.5133   98.165   7.2388   83.948   7.5607 14.21696 10.46728     ? 
1 1 1   21   15    8 o   99.990   5.0844   68.480   6.7600  ?    64.928   10.089   71.374   9.1061   97.506   7.7145  102.474   6.6252 -4.967422 10.16889     ? 
1 1 1   21   15    9 o  142.622   5.2078  139.920   9.7429  ?   131.969   15.221  145.439   12.681  138.895   8.1703  146.350   6.4601 -7.455582 10.41568     ? 
1 1 1   21   15   10 o   62.319   7.7284   28.779   5.8565  ?    23.344   9.8640   31.738   7.2782   56.486   13.248   68.153   7.9619 -11.66669 15.45686     ? 
1 1 1   21   15   11 o  127.401   5.9009  113.968   9.7993  ?    95.200   14.908  128.248   13.003  117.555   9.4546  137.248   7.0636 -19.69252 11.80186     ? 
1 1 1   21   15   12 f  147.701   6.3815  149.167   12.006  ?   153.311   20.576  147.029   14.783  148.666   10.319  146.737   7.5109 1.928329 12.76299     ? 
1 1 1   21   15   13 o   42.732   9.3413   8.8935   5.9560  ?    23.917   11.122   2.8524   7.0526   56.597   14.565   28.866   11.700 27.73056 18.68265     ? 
1 1 1   21   15   14 o   40.095   9.3886   10.713   5.2960  ?    11.562   10.848   10.447   6.0682   42.039   15.105   38.151   11.154 3.887806 18.77724     ? 
1 1 1   21   15   15 o  100.404   7.4145   73.372   9.0998  ?    63.322   15.971   78.204   11.073   94.127   12.650  106.682   7.7385 -12.55534 14.82904     ? 
1 1 1   21   15   16 o  128.321   5.5842  114.745   9.2117  ?   108.498   15.136  118.419   11.609  124.993   9.0282  131.648   6.5745 -6.654388 11.16837     ? 
1 1 1   21   15   17 o   98.115   5.9210   66.130   7.4646  ?    68.087   12.557   65.061   9.2826   98.816   9.4743   97.414   7.1044 1.402885 11.84207     ? 
1 1 1   21   15   18 o  120.813   6.1040   99.087   9.1700  ?   106.891   16.639   95.683   10.990  123.458   10.048  118.167   6.9337 5.291039 12.20801     ? 
1 1 1   21   15   19 o   52.787   8.1598   21.432   5.1878  ?    17.330   9.8777   22.994   6.0963   47.894   14.291   57.680   7.8799 -9.785786 16.31955     ? 
1 1 1   21   15   20 o   49.390   8.0898   16.924   4.8726  ?    21.494   9.1437   15.112   5.7584   53.255   12.930   45.526   9.7255 7.729408 16.17952     ? 
1 1 1   21   15   21 o   73.964   6.1509   38.370   6.0920  ?    37.239   8.7829   39.420   8.4571   72.803   8.9942   75.126   8.3929 -2.322662 12.30184     ? 
1 1 1   21   15   22 o   29.811   7.8888   4.2577   4.4964  ?    8.7613   6.5591   0.2649   6.1759   35.246   11.795   24.376   10.479 10.86935 15.77750     ? 
1 1 1   21   15   23 o   32.916   8.2709   7.1086   4.6174  ?    5.7392   6.8193   8.2680   6.2747   31.423   11.855   34.410   11.536 -2.986485 16.54184     ? 
1 1 1   21   15   24 o   77.123   7.1471   42.447   7.3312  ?    41.557   11.019   43.155   9.8203   76.079   10.798   78.168   9.3663 -2.089897 14.29413     ? 
1 1 1   21   15   25 o   64.109   8.0405   30.342   6.5660  ?    30.750   10.566   30.085   8.3805   63.300   12.883   64.919   9.6244 -1.619385 16.08106     ? 
1 1 1   21   15   26 o   20.025   6.7192  -6.3208   4.6092  ?  -10.5509   8.2827  -4.4232   5.5475   20.974   10.081   19.076   8.8865 1.897650 13.43842     ? 
1 1 1   21   15   27 f   41.765   12.904   5.3176   13.860  ?   -0.9427   19.688   11.468   19.515   38.711   17.551   44.820   18.923 -6.109039 25.80864     ? 
1 1 1   21   15   28 o   24.992   7.7636  -0.5688   5.0219  ?    0.4876   7.2293  -1.5539   6.9812   26.041   11.266   23.944   10.685 2.097281 15.52714     ? 
1 1 1   21   15   29 o   28.744   8.0479   4.0742   4.8312  ?   -0.3179   7.5114   7.1731   6.3094   25.488   11.244   32.000   11.517 -6.512403 16.09581     ? 
1 1 1   21   15   30 o   62.572   8.4270   30.722   6.8683  ?    38.230   9.8740   23.683   9.5602   71.547   10.289   53.597   13.349 17.94962 16.85393     ? 
1 1 1   21   15   31 f   33.964   8.9967   6.5828   5.6441  ?    14.118   9.1655   1.9802   7.1634   41.237   13.942   26.691   11.375 14.54553 17.99345     ? 
1 1 1   21   15   32 o   52.656   8.7877   23.999   6.3026  ?    17.023   10.004   28.589   8.1155   43.803   14.565   61.508   9.8369 -17.70534 17.57542     ? 
1 1 1   21   15   33 o   23.335   7.4445  -1.4425   4.8077  ?    0.0153   7.7125  -2.3689   6.1484   25.461   11.304   21.210   9.6899 4.250553 14.88897     ? 
1 1 1   21   15   34 o   35.896   9.3551   10.413   5.8331  ?    14.496   9.4130   7.8681   7.4322   39.757   14.093   32.036   12.306 7.721230 18.71011     ? 
1 1 1   21   16    0 o  243.076   6.8248  399.977   22.212  ?   399.977   22.212   0.0000   0.0000  243.076   6.8248  243.076   6.8248 0.000000 0.000000     ? 
1 1 1   21   16    1 o  104.699   5.4753   77.063   7.2623  ?    67.466   12.037   82.555   9.1063   99.078   9.0577  110.320   6.1541 -11.24169 10.95058     ? 
1 1 1   21   16    2 o  115.653   5.9067   93.498   8.2441  ?    87.031   15.185   96.201   9.8168  112.212   10.089  119.094   6.1455 -6.881653 11.81341     ? 
1 1 1   21   16    3 o   59.837   6.6000   25.634   5.0127  ?    21.060   7.5594   29.224   6.6967   54.230   10.772   65.445   7.6288 -11.21498 13.20009     ? 
1 1 1   21   16    4 o  121.298   5.2430  100.360   8.5189  ?   101.904   11.805   98.684   12.305  122.328   7.1950  120.267   7.6282 2.061272 10.48607     ? 
1 1 1   21   16    5 f  148.434   6.2531  152.876   12.271  ?   164.080   16.441  138.787   18.437  154.980   7.9092  141.888   9.6875 13.09196 12.50614     ? 
1 1 1   21   16    6 o  146.717   6.7675  148.009   13.167  ?   179.467   19.194  120.049   18.096  161.697   8.8499  131.737   10.241 29.96016 13.53506     ? 
1 1 1   21   16    7 o   46.033   8.3408   15.492   5.2162  ?    12.770   7.6212   17.891   7.1545   42.239   12.542   49.827   10.999 -7.587547 16.68166     ? 
1 1 1   21   16    8 o   31.041   8.1690   4.4568   4.6802  ?    8.7784   7.1278   1.1814   6.2053   36.326   12.295   25.756   10.759 10.56981 16.33802     ? 
1 1 1   21   16    9 o   81.128   6.1050   44.493   6.5654  ?    50.140   10.285   40.609   8.5294   85.317   8.9872   76.938   8.2652 8.379120 12.21000     ? 
1 1 1   21   16   10 f   43.215   8.1023   13.620   4.6673  ?    12.950   7.7577   14.001   5.8432   42.366   12.670   44.064   10.102 -1.698536 16.20456     ? 
1 1 1   21   16   11 o   51.107   9.0694   17.905   5.1872  ?    21.214   11.971   17.140   5.7556   53.135   15.704   49.079   9.0775 4.055740 18.13880     ? 
1 1 1   21   16   12 o   81.986   7.2463   52.625   6.6783  ?    35.226   11.620   61.206   8.1606   69.225   12.992   94.747   6.4214 -25.52237 14.49256     ? 
1 1 1   21   16   13 o   75.175   6.5578   41.763   6.0062  ?    32.478   10.254   46.612   7.4105   67.769   11.281   82.581   6.6902 -14.81240 13.11554     ? 
1 1 1   21   16   14 o   70.578   7.2593   34.738   6.5946  ?    35.749   11.036   34.177   8.2243   70.939   11.599   70.217   8.7324 0.7219543 14.51863     ? 
1 1 1   21   16   15 o  121.105   6.1586  102.919   9.1608  ?    98.337   16.469  104.972   11.024  118.302   10.379  123.908   6.6329 -5.605759 12.31724     ? 
1 1 1   21   16   16 o   63.636   7.7490   29.574   5.7643  ?    27.884   10.711   30.262   6.8392   60.988   13.454   66.284   7.6926 -5.296051 15.49800     ? 
1 1 1   21   16   17 o   86.173   6.0405   53.333   6.6536  ?    44.675   10.624   58.921   8.5347   79.690   9.9393   92.655   6.8674 -12.96514 12.08106     ? 
1 1 1   21   16   18 o   70.103   6.0396   34.113   5.6160  ?    35.326   8.6648   33.234   7.3747   70.991   9.0997   69.214   7.9437 1.777153 12.07924     ? 
1 1 1   21   16   19 o   41.965   8.2898   13.452   4.6489  ?    11.211   8.6669   14.358   5.5084   39.590   13.557   44.340   9.5447 -4.749634 16.57969     ? 
1 1 1   21   16   20 o   32.917   8.0569   6.3734   4.0688  ?    10.634   7.4712   4.5772   4.8513   38.303   12.579   27.531   10.071 10.77130 16.11385     ? 
1 1 1   21   16   21 f   19.931   6.3894  -3.0773   3.6829  ?   -0.5002   5.6321  -5.0025   4.8680   22.634   9.8672   17.227   8.1201 5.406900 12.77878     ? 
1 1 1   21   16   22 o   30.781   7.4842   4.6658   4.5145  ?   -3.8661   6.7569   11.546   6.0676   22.089   10.116   39.473   11.032 -17.38458 14.96834     ? 
1 1 1   21   16   23 f   50.538   8.9993   18.886   5.8143  ?    22.016   10.200   17.379   7.0767   52.962   14.106   48.114   11.179 4.847893 17.99855     ? 
1 1 1   21   16   24 o   29.589   8.0950   3.2119   5.3005  ?   -7.1485   8.7130   9.2986   6.6784   23.401   10.978   35.777   11.900 -12.37620 16.19001     ? 
1 1 1   21   16   25 o   41.096   9.2017   11.867   5.6452  ?    17.906   9.2453   8.2773   7.1283   47.633   13.723   34.558   12.263 13.07553 18.40343     ? 
1 1 1   21   16   26 o   59.996   11.668   31.247   8.9221  ?    23.841   21.032   32.872   9.8525   52.957   20.603   67.036   10.958 -14.07956 23.33548     ? 
1 1 1   21   16   27 o   18.996   6.3687  -5.7581   4.2011  ?  -14.3183   8.1452  -2.6555   4.9037   19.076   9.3535   18.915   8.6461 0.1611423 12.73745     ? 
1 1 1   21   16   28 o   58.083   11.251   29.617   9.0025  ?    29.510   12.176   29.746   13.370   58.485   15.334   57.681   16.467 0.8045616 22.50102     ? 
1 1 1   21   16   29 o   34.204   9.2748   7.2786   5.8051  ?    11.603   9.6508   4.8268   7.2667   38.631   14.193   29.778   11.944 8.853107 18.54968     ? 
1 1 1   21   16   30 o   30.309   8.8472   4.6332   5.6948  ?    4.6689   9.3568   4.6121   7.1771   31.386   13.169   29.231   11.819 2.155058 17.69447     ? 
1 1 1   21   16   31 o   24.319   7.7833  -1.2495   5.3185  ?   -6.3176   9.6434   0.9660   6.3759   24.268   11.436   24.370   10.562 -0.1027489 15.56668     ? 
1 1 1   21   16   32 o   27.188   8.3512   2.0553   5.4593  ?   -2.3544   10.327   3.7658   6.4316   27.157   12.463   27.219   11.120 -0.6190872E-01 16.70236     ? 
1 1 1   21   16   33 o   35.991   8.8741   10.922   6.1378  ?    0.5714   9.9968   17.185   7.7761   27.791   12.561   44.190   12.538 -16.39883 17.74826     ? 
1 1 1   21   17    0 o   22.739   12.879   4.7503   6.0580  ?    0.0000   0.0000   4.7503   6.0580   22.739   12.879   22.739   12.879 -0.000000 0.000000     ? 
1 1 1   21   17    1 o  130.974   6.0026  115.201   9.9073  ?   125.515   17.587  110.406   11.991  134.686   9.7354  127.261   7.0248 7.425705 12.00517     ? 
1 1 1   21   17    2 o  134.567   6.0656  124.290   10.193  ?   124.906   18.055  124.002   12.350  134.212   10.030  134.921   6.8242 -0.7086182 12.13114     ? 
1 1 1   21   17    3 o  210.492   5.5469  302.372   15.630  ?   329.589   22.824  278.340   21.447  219.429   7.7548  201.554   7.9333 17.87506 11.09389     ? 
1 1 1   21   17    4 o   69.262   6.6294   33.248   6.0508  ?    32.697   9.4279   33.634   7.8903   68.570   10.251   69.954   8.4092 -1.384232 13.25871     ? 
1 1 1   21   17    5 o   74.376   6.2040   37.166   6.0182  ?    42.238   9.9628   34.252   7.5518   78.093   9.5113   70.658   7.9682 7.434959 12.40796     ? 
1 1 1   21   17    6 o  147.501   5.4888  149.106   10.846  ?   150.778   15.769  147.605   14.941  148.214   7.9323  146.789   7.5885 1.425034 10.97752     ? 
1 1 1   21   17    7 o   54.204   6.9926   21.750   4.8109  ?    14.901   7.1321   27.468   6.5169   45.127   11.689   63.281   7.6778 -18.15460 13.98527     ? 
1 1 1   21   17    8 o   38.056   7.1797   9.3561   3.7291  ?    15.437   6.2740   6.0342   4.6371   46.137   10.388   29.974   9.9134 16.16314 14.35948     ? 
1 1 1   21   17    9 o   98.650   5.5381   65.394   7.1180  ?    73.417   11.796   60.800   8.9264  103.066   8.5327   94.233   7.0623 8.832603 11.07629     ? 
1 1 1   21   17   10 o   31.632   7.3984   3.6873   3.5709  ?    13.355   7.1264   0.4463   4.1263   42.656   11.968   20.608   8.7008 22.04844 14.79685     ? 
1 1 1   21   17   11 o  104.651   6.3270   74.420   8.6267  ?    82.857   14.271   69.561   10.829  108.881   9.7716  100.421   8.0399 8.459953 12.65403     ? 
1 1 1   21   17   12 o   33.646   8.0985   8.4379   4.0131  ?  -10.9854   13.666   10.271   4.1982   29.463   13.798   37.829   8.4832 -8.366203 16.19707     ? 
1 1 1   21   17   13 o   61.447   9.6767   37.963   6.5780  ?    7.8919   17.544   42.883   7.0957   43.724   18.163   79.170   6.6821 -35.44597 19.35349     ? 
1 1 1   21   17   14 o   32.341   7.4749   5.9291   3.7242  ?    11.480   6.4002   3.0873   4.5792   39.630   11.418   25.052   9.6505 14.57711 14.94981     ? 
1 1 1   21   17   15 o   43.464   7.7836   14.373   4.7879  ?    7.9759   7.1113   19.677   6.4754   34.711   12.256   52.218   9.5991 -17.50670 15.56727     ? 
1 1 1   21   17   16 o   18.372   5.6525  -1.4413   2.8752  ?   -8.3761   5.1035   1.7832   3.4801   15.774   7.6611   20.969   8.3132 -5.195101 11.30494     ? 
1 1 1   21   17   17 o   28.957   7.6540   4.2296   4.0445  ?    7.6015   6.2977   1.8626   5.2765   33.423   11.551   24.490   10.046 8.932856 15.30806     ? 
1 1 1   21   17   18 o   49.166   7.5862   17.742   4.8492  ?    20.015   7.2439   15.895   6.5275   52.052   10.732   46.281   10.725 5.771080 15.17243     ? 
1 1 1   21   17   19 o  143.030   5.6314  142.425   10.787  ?   138.470   15.547  146.096   14.978  140.944   8.2241  145.116   7.6952 -4.171616 11.26284     ? 
1 1 1   21   17   20 o   58.063   7.5522   23.268   5.6343  ?    30.158   9.3423   19.330   7.0634   64.916   10.729   51.211   10.631 13.70517 15.10433     ? 
1 1 1   21   17   21 o   55.133   8.1087   21.967   5.6002  ?    25.800   9.4931   19.922   6.9356   58.268   12.520   51.997   10.309 6.271061 16.21749     ? 
1 1 1   21   17   22 o   66.622   6.7705   31.509   6.0287  ?    35.319   8.9088   28.290   8.1883   70.372   9.4383   62.873   9.7098 7.499146 13.54110     ? 
1 1 1   21   17   23 f   60.939   7.6385   27.924   5.9701  ?    23.655   8.9492   31.347   8.0141   55.465   12.347   66.412   8.9967 -10.94686 15.27691     ? 
1 1 1   21   17   24 o   42.299   8.4539   12.021   5.5285  ?    23.034   8.5781   4.1966   7.2305   54.860   11.992   29.738   11.919 25.12161 16.90778     ? 
1 1 1   21   17   25 o   54.271   8.5004   22.749   6.0329  ?    20.288   8.6328   25.099   8.4342   50.960   12.681   57.582   11.324 -6.622078 17.00088     ? 
1 1 1   21   17   26 o   95.093   6.6885   64.879   8.3223  ?    69.846   13.494   61.831   10.572   97.267   10.343   92.920   8.4828 4.346985 13.37701     ? 
1 1 1   21   17   27 o   41.204   9.4657   9.7966   5.8108  ?    25.000   11.249   4.2633   6.7863   53.764   15.020   28.645   11.524 25.11814 18.93134     ? 
1 1 1   21   17   28 o   21.951   7.0837  -2.8435   4.6701  ?   -0.9854   6.2884  -5.1286   6.9736   22.814   10.164   21.089   9.8699 1.724859 14.16747     ? 
1 1 1   21   17   29 o   23.966   8.0431  -5.7359   5.5906  ?   -6.7823   6.3508  -2.1331   11.784   18.831   8.9901   29.101   13.340 -10.27064 16.08619     ? 
1 1 1   21   17   30 o   52.481   9.4524   23.346   6.5911  ?    22.397   8.5626   24.726   10.325   51.923   12.455   53.039   14.222 -1.115940 18.90478     ? 
1 1 1   21   17   31 o   88.090   6.3480   58.083   7.4646  ?    53.247   10.694   62.677   10.424   83.974   9.4948   92.206   8.4284 -8.232422 12.69602     ? 
1 1 1   21   17   32 o   32.394   9.0000   8.1919   5.7114  ?    7.7878   8.5940   8.5117   7.6437   32.189   12.961   32.598   12.490 -0.4096718 18.00003     ? 
1 1 1   21   18    0 o   62.787   10.853   29.239   8.3210  ?    29.239   8.3210   0.0000   0.0000   62.787   10.853   62.787   10.853 0.000000 0.000000     ? 
1 1 1   21   18    1 o   88.644   6.6334   54.915   7.7156  ?    55.985   9.9995   53.340   12.129   90.069   8.2771   87.218   10.368 2.851059 13.26676     ? 
1 1 1   21   18    2 o  103.384   6.9589   80.537   8.8252  ?    54.239   14.027   97.767   11.354   87.300   11.979  119.468   7.0855 -32.16778 13.91784     ? 
1 1 1   21   18    3 o  114.352   6.3040   91.890   9.3442  ?    85.529   14.978   95.944   11.956  110.532   10.103  118.172   7.5433 -7.639946 12.60808     ? 
1 1 1   21   18    4 o   33.214   8.0411   7.1562   4.1739  ?    8.1299   7.0137   6.6223   5.1936   35.053   12.185   31.375   10.496 3.677910 16.08220     ? 
1 1 1   21   18    5 o   73.628   6.7963   37.361   6.5284  ?    39.846   10.669   35.874   8.2542   75.261   10.569   71.995   8.5477 3.266289 13.59260     ? 
1 1 1   21   18    6 o  166.257   5.7985  191.778   12.046  ?   188.230   21.170  193.477   14.649  164.219   9.6112  168.295   6.4895 -4.075424 11.59694     ? 
1 1 1   21   18    7 o   24.036   6.6088   2.2688   3.3308  ?   -5.3867   6.4699   5.0295   3.8853   20.645   9.6103   27.427   9.0744 -6.782391 13.21755     ? 
1 1 1   21   18    8 o   58.597   7.6828   25.213   5.2593  ?    23.281   9.8855   25.976   6.2113   55.726   13.392   61.468   7.5337 -5.741589 15.36560     ? 
1 1 1   21   18    9 o   56.869   7.4156   22.612   4.9863  ?    24.399   9.4588   21.925   5.8678   57.317   12.643   56.421   7.7538 0.8960762 14.83116     ? 
1 1 1   21   18   10 o   77.980   6.3054   43.480   6.3866  ?    35.235   9.6622   49.877   8.5110   70.808   10.174   85.152   7.4519 -14.34383 12.61076     ? 
1 1 1   21   18   11 o   63.772   6.5008   28.639   5.5069  ?    25.570   8.0421   31.348   7.5564   60.314   9.9409   67.229   8.3798 -6.915115 13.00167     ? 
1 1 1   21   18   12 o   42.666   7.4560   13.878   4.3789  ?    8.7335   6.6118   17.898   5.8443   35.412   11.842   49.919   9.0623 -14.50743 14.91191     ? 
1 1 1   21   18   13 o   47.759   8.5889   16.979   5.3207  ?    17.453   9.1108   16.733   6.5545   47.846   13.571   47.671   10.532 0.1752129 17.17783     ? 
1 1 1   21   18   14 o   39.407   6.7871   12.460   3.8377  ?    4.7290   6.4910   16.615   4.7585   29.783   11.485   49.031   7.2356 -19.24787 13.57419     ? 
1 1 1   21   18   15 o   31.237   7.4633   6.6700   3.8748  ?    3.2315   6.1635   8.9171   4.9825   27.520   11.013   34.953   10.075 -7.432688 14.92664     ? 
1 1 1   21   18   16 o   34.338   8.1483   7.8024   4.4089  ?    10.856   6.9361   5.7323   5.7112   38.464   12.073   30.213   10.946 8.250645 16.29662     ? 
1 1 1   21   18   17 o   41.090   7.8484   12.132   4.3372  ?    14.696   7.0436   10.566   5.5045   44.292   11.687   37.888   10.479 6.403633 15.69670     ? 
1 1 1   21   18   18 o   54.478   6.8648   21.231   4.7620  ?    21.682   7.7025   20.951   6.0586   54.148   10.981   54.808   8.2415 -0.6598358 13.72965     ? 
1 1 1   21   18   19 o   56.631   7.3951   22.998   5.2573  ?    24.696   8.9038   22.089   6.5141   57.216   11.986   56.046   8.6653 1.170662 14.79010     ? 
1 1 1   21   18   20 o   14.890   5.1830  -7.5643   3.1331  ?  -11.6019   6.2017  -6.1807   3.6304   16.590   8.1398   13.189   6.4186 3.400187 10.36607     ? 
1 1 1   21   18   21 o   59.519   7.7971   30.038   5.4326  ?    17.210   9.4834   36.304   6.6279   46.696   14.019   72.342   6.8307 -25.64545 15.59425     ? 
1 1 1   21   18   22 o   64.979   7.0252   31.269   5.8033  ?    23.850   8.3023   38.358   8.1151   56.163   11.410   73.794   8.1988 -17.63089 14.05037     ? 
1 1 1   21   18   23 o   62.182   6.8600   28.224   5.5580  ?    25.881   8.0385   30.370   7.6932   58.972   10.550   65.391   8.7713 -6.419067 13.71991     ? 
1 1 1   21   18   24 o   28.536   8.0899   3.9587   4.7084  ?    3.6400   6.9023   4.2361   6.4393   28.485   11.564   28.587   11.316 -0.1013851 16.17986     ? 
1 1 1   21   18   25 o   38.036   8.0009   10.301   5.0182  ?    2.5171   6.9447   18.807   7.2594   27.071   11.351   49.000   11.279 -21.92885 16.00190     ? 
1 1 1   21   18   26 o   38.558   9.2135   11.412   5.5900  ?    14.335   8.8173   9.4471   7.2282   41.799   13.663   35.317   12.365 6.481579 18.42702     ? 
1 1 1   21   18   27 o   19.834   6.5886  -4.6484   4.3404  ?   -8.9997   7.6413  -2.5758   5.2737   20.131   9.6772   19.536   8.9436 0.5943317 13.17713     ? 
1 1 1   21   18   28 o   64.628   7.9745   32.226   6.6403  ?    36.783   10.637   29.316   8.5000   67.237   12.246   62.019   10.218 5.218014 15.94895     ? 
1 1 1   21   18   29 o   58.034   8.9498   27.790   7.0632  ?    39.494   10.337   17.540   9.6737   71.490   10.780   44.579   14.289 26.91138 17.89955     ? 
1 1 1   21   18   30 o   38.861   9.0395   13.181   6.0761  ?    18.625   7.8722   5.1594   9.5562   46.678   12.374   31.044   13.181 15.63406 18.07898     ? 
1 1 1   21   18   31 o   33.245   9.3877   7.8940   6.1490  ?    4.6896   7.6870   13.587   10.246   28.517   11.949   37.972   14.482 -9.454855 18.77542     ? 
1 1 1   21   19    0 o   60.149   11.944   27.564   8.5600  ?    0.0000   0.0000   27.564   8.5600   60.149   11.944   60.149   11.944 -0.000000 0.000000     ? 
1 1 1   21   19    1 o  111.458   6.4456   86.595   9.5194  ?    85.492   14.571   87.416   12.574  110.508   9.8304  112.408   8.3396 -1.900528 12.89128     ? 
1 1 1   21   19    2 o   65.104   6.2283   29.281   5.3232  ?    30.170   8.4881   28.705   6.8341   65.696   9.6326   64.512   7.8980 1.184036 12.45654     ? 
1 1 1   21   19    3 o   31.746   7.3653   6.1361   4.2003  ?   -0.9026   6.4190   11.407   5.5545   23.937   10.482   39.554   10.350 -15.61655 14.73060     ? 
1 1 1   21   19    4 o  104.118   5.4442   74.439   7.5850  ?    67.853   10.408   81.900   11.077   99.178   7.8238  109.057   7.5726 -9.879013 10.88838     ? 
1 1 1   21   19    5 o   90.611   5.6322   56.709   6.8413  ?    56.149   9.4997   57.312   9.8606   90.183   7.8535   91.038   8.0752 -0.8549194 11.26437     ? 
1 1 1   21   19    6 o   44.372   7.7278   14.428   4.6215  ?    17.950   6.6764   11.188   6.4036   49.616   10.366   39.129   11.464 10.48713 15.45556     ? 
1 1 1   21   19    7 o   37.134   7.4202   10.120   4.1086  ?    5.3401   6.0917   14.109   5.5649   30.231   11.245   44.037   9.6848 -13.80614 14.84047     ? 
1 1 1   21   19    8 o  117.100   6.4119   99.932   9.4499  ?   110.347   11.930   82.394   15.482  126.615   7.0248  107.584   10.729 19.03123 12.82385     ? 
1 1 1   21   19    9 o   34.720   7.8862   8.3652   4.1722  ?    10.470   6.2843   6.7058   5.5793   37.832   11.424   31.608   10.875 6.224154 15.77234     ? 
1 1 1   21   19   10 o   52.422   7.6296   20.358   5.1388  ?    19.550   7.8491   20.965   6.7983   51.111   11.702   53.733   9.7935 -2.621426 15.25914     ? 
1 1 1   21   19   11 o  101.428   5.5507   71.441   7.5329  ?    64.911   10.485   78.407   10.830   96.527   8.0982  106.328   7.5935 -9.801498 11.10145     ? 
1 1 1   21   19   12 o   68.022   6.6665   33.122   5.8015  ?    41.804   8.3924   25.175   8.0289   77.454   8.0783   58.590   10.607 18.86416 13.33303     ? 
1 1 1   21   19   13 o   68.216   6.4002   32.879   5.8240  ?    29.967   8.3901   35.588   8.0907   65.084   9.6109   71.347   8.4545 -6.262749 12.80032     ? 
1 1 1   21   19   14 o   40.949   7.9079   13.429   4.2966  ?    8.0071   8.7687   15.143   4.9289   35.915   13.465   45.983   8.2967 -10.06870 15.81583     ? 
1 1 1   21   19   15 f   38.452   8.0044   10.771   4.3756  ?    12.070   6.6820   9.7949   5.7896   40.301   11.682   36.603   10.945 3.698383 16.00883     ? 
1 1 1   21   19   16 o   46.731   8.6060   16.504   5.4598  ?    14.794   7.5903   18.337   7.8595   44.208   12.333   49.254   12.006 -5.045944 17.21206     ? 
1 1 1   21   19   17 o   37.718   7.6314   10.834   4.0524  ?    8.6049   6.7203   12.108   5.0798   34.919   11.938   40.518   9.5102 -5.598389 15.26285     ? 
1 1 1   21   19   18 o   50.314   7.2312   19.893   4.6127  ?    13.743   7.4564   23.705   5.8709   42.356   12.359   58.273   7.5112 -15.91773 14.46244     ? 
1 1 1   21   19   19 o   38.836   7.8616   9.7074   4.2447  ?    17.465   7.4808   6.0236   5.1549   47.779   11.754   29.893   10.443 17.88684 15.72311     ? 
1 1 1   21   19   20 o   35.083   6.7918   9.3912   4.4473  ?   -6.9730   8.0263   16.641   5.3425   22.294   10.483   47.871   8.6382 -25.57672 13.58367     ? 
1 1 1   21   19   21 o   43.677   7.2688   14.451   5.6876  ?   -4.6014   8.9069   27.569   7.3906   25.084   11.534   62.271   8.8484 -37.18736 14.53751     ? 
1 1 1   21   19   22 o   61.664   7.3589   27.874   5.5881  ?    29.215   9.6947   27.208   6.8385   61.418   12.198   61.910   8.2351 -0.4921379 14.71787     ? 
1 1 1   21   19   23 o   39.707   8.4764   12.203   5.0245  ?    16.305   7.3232   8.5542   6.9066   45.295   11.900   34.120   12.075 11.17410 16.95272     ? 
1 1 1   21   19   24 o   47.828   7.6946   19.201   5.3954  ?    6.8360   8.2176   28.570   7.1531   32.766   12.842   62.889   8.4800 -30.12300 15.38929     ? 
1 1 1   21   19   25 o   34.877   8.3165   9.2571   4.8154  ?    5.5327   7.1648   12.325   6.5032   30.366   11.963   39.388   11.556 -9.021549 16.63299     ? 
1 1 1   21   19   26 o   77.444   6.7640   44.737   7.0074  ?    40.594   9.6311   49.397   10.215   73.471   9.7732   81.417   9.3536 -7.946487 13.52794     ? 
1 1 1   21   19   27 o   65.082   8.3508   34.413   6.8898  ?    31.072   10.846   36.673   8.9208   60.248   13.728   69.916   9.5127 -9.668030 16.70164     ? 
1 1 1   21   19   28 o   28.674   8.2473   4.5436   4.9685  ?    5.3533   7.2916   3.8418   6.7883   29.716   11.948   27.631   11.372 2.084126 16.49453     ? 
1 1 1   21   19   29 o   23.441   7.5890  -1.7198   5.3134  ?   -2.1799   8.2399  -1.3923   6.9517   24.070   11.078   22.811   10.375 1.258707 15.17792     ? 
1 1 1   21   20    0 o  126.735   7.1062  110.258   11.993  ?   110.258   11.993   0.0000   0.0000  126.735   7.1062  126.735   7.1062 0.000000 0.000000     ? 
1 1 1   21   20    1 o   36.048   7.5428   6.9380   4.3567  ?    0.8319   5.4795   17.433   7.1836   23.711   10.020   48.384   11.278 -24.67282 15.08565     ? 
1 1 1   21   20    2 o  103.534   6.1248   74.973   8.5045  ?    73.452   11.958   76.530   12.098  102.451   8.7019  104.616   8.6215 -2.164986 12.24962     ? 
1 1 1   21   20    3 o   37.648   7.7887   10.284   4.0300  ?    10.561   6.9891   10.146   4.9325   38.090   12.139   37.206   9.7619 0.8844643 15.57731     ? 
1 1 1   21   20    4 o  141.130   4.8574  137.481   9.1556  ?   134.648   13.501  139.892   12.458  139.589   7.2108  142.671   6.5101 -3.081711 9.714801     ? 
1 1 1   21   20    5 o   83.852   5.3540   48.366   5.9702  ?    51.617   9.1664   45.970   7.8679   86.146   7.9330   81.557   7.1923 4.588730 10.70804     ? 
1 1 1   21   20    6 o   61.234   6.0164   25.705   4.8669  ?    29.262   7.7351   23.374   6.2618   64.540   8.9353   57.927   8.0592 6.613056 12.03289     ? 
1 1 1   21   20    7 o  107.798   5.4413   80.718   7.8633  ?    81.613   10.981   79.777   11.265  108.482   7.5470  107.115   7.8406 1.367485 10.88267     ? 
1 1 1   21   20    8 o   72.225   5.9971   37.351   5.4776  ?    33.590   9.1555   39.448   6.8361   68.775   9.9249   75.676   6.7348 -6.900345 11.99421     ? 
1 1 1   21   20    9 o   63.374   5.9578   27.609   4.9498  ?    30.215   8.0222   26.007   6.2899   65.529   9.1272   61.220   7.6599 4.308899 11.91556     ? 
1 1 1   21   20   10 o   49.680   7.1246   16.091   4.5390  ?    25.647   7.8589   11.308   5.5602   60.210   9.7313   39.150   10.409 21.05961 14.24927     ? 
1 1 1   21   20   11 o   89.348   5.2390   55.555   6.1727  ?    53.302   9.5278   57.184   8.1034   87.503   8.1179   91.193   6.6249 -3.690529 10.47805     ? 
1 1 1   21   20   12 o   19.359   5.8563   0.5255   2.1158  ?    0.5592   5.1416   0.5187   2.3215   22.741   9.6627   15.977   6.6196 6.764355 11.71266     ? 
1 1 1   21   20   13 f   44.998   7.1480   14.863   4.0751  ?    15.120   6.8266   14.720   5.0794   44.878   11.337   45.118   8.7089 -0.2394791 14.29602     ? 
1 1 1   21   20   14 o   34.169   8.1371   8.3007   4.1459  ?    6.5259   8.2916   8.8923   4.7873   33.572   12.971   34.766   9.8287 -1.194233 16.27413     ? 
1 1 1   21   20   15 o   35.247   8.6576   8.2455   4.7480  ?    10.828   8.3974   7.0318   5.7566   38.551   13.337   31.943   11.043 6.607927 17.31527     ? 
1 1 1   21   20   16 o   56.234   7.4064   23.436   5.3677  ?    24.177   7.9174   22.805   7.3020   56.929   10.763   55.539   10.177 1.389545 14.81270     ? 
1 1 1   21   20   17 o   17.115   5.7285  -5.0031   3.1961  ?   -3.0176   5.5863  -5.9693   3.8969   20.190   9.2286   14.040   6.7893 6.149446 11.45692     ? 
1 1 1   21   20   18 o   68.236   7.6634   36.005   6.3359  ?    54.463   9.0575   18.319   8.8662   88.191   7.6570   48.282   13.277 39.90916 15.32680     ? 
1 1 1   21   20   19 o   30.232   7.9393   5.7327   4.3460  ?    3.4508   6.8821   7.2463   5.6050   28.420   11.544   32.045   10.903 -3.625092 15.87858     ? 
1 1 1   21   20   20 o   42.067   7.8182   14.321   4.6110  ?    9.1960   7.4199   17.546   5.8854   35.522   12.521   48.612   9.3661 -13.08978 15.63650     ? 
1 1 1   21   20   21 o  103.586   5.7501   75.950   7.5961  ?    80.097   13.020   73.810   9.3530  104.703   9.2707  102.469   6.8051 2.234665 11.50024     ? 
1 1 1   21   20   22 f   30.354   7.7426   6.5251   4.1374  ?    1.9478   7.6476   8.4192   4.9195   27.420   11.721   33.288   10.120 -5.868361 15.48515     ? 
1 1 1   21   20   23 o   56.083   7.8130   24.493   5.6669  ?    24.288   8.0982   24.690   7.9327   55.727   11.222   56.439   10.873 -0.7124748 15.62593     ? 
1 1 1   21   20   24 o   34.290   8.5152   8.6013   4.8724  ?    12.249   7.5240   5.9664   6.3943   38.643   12.620   29.936   11.435 8.706984 17.03035     ? 
1 1 1   21   20   25 o   33.575   7.2132   5.2433   4.7124  ?    18.255   6.9679  -5.7244   6.3973   47.690   11.101   19.460   9.2136 28.23047 14.42640     ? 
1 1 1   21   20   26 o   66.918   7.5707   34.907   6.5617  ?    29.258   9.1592   40.864   9.4051   60.108   11.782   73.728   9.5106 -13.61970 15.14143     ? 
1 1 1   21   20   27 o   76.110   7.5649   45.785   7.5790  ?    46.345   11.848   45.398   9.8605   75.326   11.726   76.895   9.5604 -1.568787 15.12975     ? 
1 1 1   21   20   28 o   25.216   7.6742   1.4810   4.8986  ?    5.3448   6.7957  -2.6980   7.0675   28.478   11.505   21.954   10.159 6.523890 15.34843     ? 
1 1 1   21   21    0 o   88.691   7.9533   54.949   9.2863  ?    0.0000   0.0000   54.949   9.2863   88.691   7.9533   88.691   7.9533 -0.000000 0.000000     ? 
1 1 1   21   21    1 o   65.059   6.8293   29.538   5.7886  ?    31.558   9.4908   28.342   7.3045   66.446   10.649   63.671   8.5531 2.775024 13.65860     ? 
1 1 1   21   21    2 o   88.508   5.3114   54.440   6.2782  ?    49.364   8.9521   59.352   8.8070   84.278   7.9193   92.739   7.0801 -8.460594 10.62280     ? 
1 1 1   21   21    3 o   73.771   5.9685   36.920   5.7813  ?    43.326   9.4140   33.042   7.3254   78.588   8.9309   68.954   7.9204 9.633675 11.93701     ? 
1 1 1   21   21    4 o   18.887   5.5817   0.9923   2.1357  ?   -3.1611   5.0181   1.9110   2.3601   18.964   8.6972   18.810   6.9986 0.1540775 11.16347     ? 
1 1 1   21   21    5 f   67.911   5.9831   31.858   5.2179  ?    33.440   8.8223   31.006   6.4711   68.822   9.5572   67.000   7.2007 1.821655 11.96623     ? 
1 1 1   21   21    6 o   42.075   7.3182   12.073   3.9973  ?    17.496   6.8061   9.2168   4.9389   48.636   10.722   35.513   9.9633 13.12259 14.63636     ? 
1 1 1   21   21    7 o   69.772   5.7340   33.807   5.2584  ?    34.503   8.3349   33.348   6.7775   70.111   8.8632   69.433   7.2774 0.6774292 11.46809     ? 
1 1 1   21   21    8 o   95.293   5.1500   63.392   6.4703  ?    59.703   9.9342   66.110   8.5269   92.555   8.0022   98.031   6.4849 -5.476555 10.29993     ? 
1 1 1   21   21    9 o   27.127   7.1360   4.1744   3.2050  ?    4.7016   6.0743   3.9710   3.7729   29.126   11.140   25.128   8.9209 3.998081 14.27210     ? 
1 1 1   21   21   10 o  126.641   4.9403  111.233   8.3355  ?   110.287   12.493  111.992   11.191  125.909   7.3975  127.374   6.5501 -1.465332 9.880651     ? 
1 1 1   21   21   11 o   47.647   6.7362   15.217   4.1566  ?    23.988   6.9051   10.232   5.2055   58.207   8.8444   37.087   10.163 21.11987 13.47248     ? 
1 1 1   21   21   12 o   54.310   6.8092   23.110   4.5049  ?    15.797   7.2668   27.675   5.7413   45.433   11.814   63.187   6.7742 -17.75489 13.61846     ? 
1 1 1   21   21   13 f   51.888   7.1967   21.030   4.6030  ?    15.852   7.7652   23.836   5.7154   45.296   12.413   58.479   7.2865 -13.18363 14.39346     ? 
1 1 1   21   21   14 o   30.481   4.2073   8.9375   2.4955  ?  -13.5072   5.4742   14.826   2.8038   14.292   7.1234   46.669   4.4791 -32.37747 8.414567     ? 
1 1 1   21   21   15 o   41.448   7.3591   6.8558   4.4103  ?    28.042   8.9088  -0.0222   5.0760   61.072   11.291   21.823   9.4408 39.24883 14.71818     ? 
1 1 1   21   21   16 o   25.952   7.7632   0.4047   4.6858  ?    4.6640   7.3614  -2.4967   6.0757   30.343   12.071   21.562   9.7650 8.780540 15.52645     ? 
1 1 1   21   21   17 o   38.291   7.7411   11.458   4.4260  ?    6.4460   6.8211   15.103   5.8168   31.719   11.879   44.862   9.9293 -13.14307 15.48228     ? 
1 1 1   21   21   18 o   60.295   7.3631   27.284   5.8157  ?    25.460   8.2288   29.104   8.2204   57.573   11.058   63.017   9.7254 -5.444611 14.72626     ? 
1 1 1   21   21   19 o   40.848   7.9249   13.735   4.5066  ?    9.9090   7.7403   15.696   5.5431   36.083   12.781   45.613   9.3735 -9.530552 15.84986     ? 
1 1 1   21   21   20 f   31.129   7.9645   5.7029   4.4953  ?    11.068   6.8474   1.6394   5.9593   37.522   12.021   24.736   10.451 12.78589 15.92902     ? 
1 1 1   21   21   21 o   55.434   7.4975   22.779   5.0078  ?    25.515   9.2597   21.648   5.9536   56.045   12.621   54.823   8.0964 1.222332 14.99502     ? 
1 1 1   21   21   22 o   23.402   7.1370   1.2241   3.8477  ?   -2.5793   7.6649   2.5054   4.4488   23.631   10.805   23.173   9.3274 0.4581032 14.27404     ? 
1 1 1   21   21   23 o   75.028   6.6918   40.687   6.3150  ?    46.819   11.304   37.905   7.6141   77.754   10.839   72.302   7.8513 5.452049 13.38356     ? 
1 1 1   21   21   24 o   75.810   6.9288   43.662   6.9760  ?    41.572   10.414   45.364   9.3956   73.453   10.570   78.168   8.9613 -4.714958 13.85763     ? 
1 1 1   21   21   25 o   64.858   8.0364   32.704   6.7191  ?    42.032   10.910   27.005   8.5284   72.415   11.232   57.300   11.496 15.11541 16.07276     ? 
1 1 1   21   21   26 o   78.680   6.4480   47.619   6.7986  ?    50.369   9.7519   45.018   9.4831   81.053   8.9701   76.308   9.2652 4.745514 12.89600     ? 
1 1 1   21   22    0 o   87.784   8.4133   54.295   9.6972  ?    0.0000   0.0000   54.295   9.6972   87.784   8.4133   87.784   8.4133 -0.000000 0.000000     ? 
1 1 1   21   22    1 o   62.250   6.1668   27.422   5.1303  ?    25.132   7.3099   29.645   7.2020   59.523   9.1558   64.976   8.2637 -5.453079 12.33362     ? 
1 1 1   21   22    2 o   31.190   7.0648   7.0422   3.8619  ?   -1.6027   7.0760   10.710   4.6089   24.219   10.786   38.161   9.1272 -13.94238 14.12968     ? 
1 1 1   21   22    3 o   56.203   8.9807   27.759   5.6631  ?    16.473   12.928   30.439   6.2997   46.195   16.501   66.212   7.0935 -20.01759 17.96131     ? 
1 1 1   21   22    4 o   91.376   5.6243   58.235   6.5266  ?    59.368   11.211   57.655   8.0273   91.414   9.1431   91.338   6.5523 0.7563782E-01 11.24851     ? 
1 1 1   21   22    5 o   33.417   7.7385   8.1047   4.0203  ?    6.3471   6.4319   9.2316   5.1503   31.519   11.586   35.315   10.262 -3.795694 15.47706     ? 
1 1 1   21   22    6 o   86.540   5.4064   53.200   6.1141  ?    47.895   9.4819   56.977   7.9992   82.325   8.5870   90.755   6.5713 -8.430786 10.81285     ? 
1 1 1   21   22    7 o   46.399   6.9267   16.685   4.0056  ?    12.866   6.9496   18.586   4.9017   41.094   11.915   51.703   7.0681 -10.60889 13.85334     ? 
1 1 1   21   22    8 o   51.168   8.6708   19.695   5.7619  ?    17.825   7.3488   22.680   9.2833   48.387   11.494   53.949   12.986 -5.561672 17.34154     ? 
1 1 1   21   22    9 o   69.304   7.2827   34.534   6.6027  ?    33.758   8.4303   35.765   10.620   68.847   9.1292   69.761   11.349 -0.9148026 14.56531     ? 
1 1 1   21   22   10 o   69.339   5.9068   33.994   5.2853  ?    33.642   8.7009   34.200   6.6536   68.568   9.4606   70.111   7.0754 -1.542549 11.81368     ? 
1 1 1   21   22   11 o   61.957   7.9032   26.949   6.2751  ?    36.256   10.448   21.697   7.8484   70.354   11.072   53.560   11.281 16.79360 15.80650     ? 
1 1 1   21   22   12 o  120.207   6.1215  103.417   9.7557  ?   116.577   13.518   89.111   14.094  128.865   7.8206  111.549   9.4197 17.31618 12.24303     ? 
1 1 1   21   22   13 o   44.355   7.5855   12.881   4.5554  ?    24.532   7.8088   6.8705   5.6087   57.273   10.554   31.438   10.898 25.83489 15.17103     ? 
1 1 1   21   22   14 o   63.592   6.4467   28.352   5.2516  ?    31.731   9.0359   26.629   6.4534   65.813   10.236   61.372   7.8397 4.441097 12.89334     ? 
1 1 1   21   22   15 o   84.675   5.5488   50.295   6.2013  ?    55.146   9.8385   47.097   7.9877   87.679   8.3658   81.670   7.2919 6.009682 11.09764     ? 
1 1 1   21   22   16 o   36.400   8.2572   10.242   4.0930  ?    8.4318   9.4312   10.662   4.5432   35.244   13.773   37.555   9.1119 -2.310680 16.51440     ? 
1 1 1   21   22   17 o   31.199   6.9564   1.9374   3.8184  ?    16.483   7.0087  -4.2024   4.5536   45.644   11.464   16.753   7.8835 28.89041 13.91273     ? 
1 1 1   21   22   18 o   12.327   4.6318  -4.8639   1.3490  ?   -6.1700   5.8110  -4.7896   1.3869   18.228   8.6739   6.4258   3.2522 11.80236 9.263584     ? 
1 1 1   21   22   19 o   29.476   6.8244   6.6916   3.6277  ?   -2.9997   7.3026   9.8669   4.1800   22.872   10.490   36.080   8.7315 -13.20794 13.64879     ? 
1 1 1   21   22   20 o   34.657   8.3755   8.6991   4.7601  ?    13.692   7.4440   5.2449   6.1914   40.545   12.472   28.768   11.182 11.77744 16.75099     ? 
1 1 1   21   22   21 o   69.234   6.3612   34.814   5.8005  ?    39.502   9.3071   31.836   7.4172   72.532   9.5666   65.935   8.3869 6.597473 12.72242     ? 
1 1 1   21   22   22 o   86.684   6.8297   56.888   7.6918  ?    56.095   12.376   57.387   9.8185   84.891   10.869   88.477   8.2736 -3.585571 13.65945     ? 
1 1 1   21   22   23 o   70.915   6.8898   35.096   6.1835  ?    51.614   11.278   27.996   7.3941   81.072   10.371   60.758   9.0731 20.31414 13.77969     ? 
1 1 1   21   22   24 o   38.489   8.3790   13.000   4.7517  ?    11.979   7.4500   13.701   6.1694   36.778   12.569   40.201   11.084 -3.422863 16.75808     ? 
1 1 1   21   23    0 o   53.684   11.553   22.551   7.3004  ?    0.0000   0.0000   22.551   7.3004   53.684   11.553   53.684   11.553 -0.000000 0.000000     ? 
1 1 1   21   23    1 o   13.209   4.6167  -9.2742   3.0112  ?  -11.3343   4.5126  -7.6207   4.0430   12.944   6.4540   13.473   6.6030 -0.5295954 9.233323     ? 
1 1 1   21   23    2 o   90.757   5.8390   58.035   7.0833  ?    64.488   10.172   51.961   9.8694   95.833   7.9137   85.682   8.5877 10.15119 11.67795     ? 
1 1 1   21   23    3 o   85.986   7.6111   53.883   8.7761  ?    55.405   12.538   52.421   12.289   87.205   10.719   84.768   10.808 2.436691 15.22211     ? 
1 1 1   21   23    4 o   46.255   11.791   17.186   10.228  ?   -1.3172   20.233   23.537   11.854   38.953   17.711   53.558   15.571 -14.60532 23.58217     ? 
1 1 1   21   23    5 o   59.794   12.615   29.045   10.625  ?    39.947   17.726   22.931   13.273   67.193   18.884   52.395   16.732 14.79757 25.22997     ? 
1 1 1   21   23    6 o   41.376   12.211   9.5272   10.931  ?    12.384   12.827   1.9516   20.887   42.009   16.160   40.744   18.310 1.264534 24.42152     ? 
1 1 1   21   23    7 o   34.119   6.6482   7.0375   4.2646  ?    16.858   5.7585  -4.8898   6.3463   47.859   9.3057   20.380   9.4974 27.47907 13.29646     ? 
1 1 1   21   23    8 o   63.331   7.9214   28.792   6.4738  ?    23.473   8.2574   37.277   10.429   55.476   11.476   71.185   10.923 -15.70898 15.84285     ? 
1 1 1   21   23    9 o   47.657   9.0365   17.489   5.9216  ?    13.628   7.8277   22.655   9.0545   41.728   12.782   53.586   12.777 -11.85762 18.07302     ? 
1 1 1   21   23   10 o   35.965   8.7752   9.6698   5.2555  ?    11.842   6.9424   6.7540   8.0433   39.021   12.051   32.910   12.758 6.110947 17.55031     ? 
1 1 1   21   23   11 o  116.868   6.3953   97.766   9.7463  ?    93.421   12.317  105.044   15.941  114.383   8.0279  119.354   9.9575 -4.970612 12.79061     ? 
1 1 1   21   23   12 o   96.336   6.6193   66.957   8.3560  ?    63.112   10.623   73.196   13.533   93.511   8.4695   99.161   10.175 -5.649818 13.23851     ? 
1 1 1   21   23   13 f   56.984   8.9359   26.083   6.5570  ?    25.648   8.4912   26.727   10.320   57.234   11.460   56.735   13.713 0.4997025 17.87171     ? 
1 1 1   21   23   14 o   68.901   8.0382   36.030   7.3934  ?    33.889   9.8917   38.741   11.129   66.841   11.033   70.961   11.693 -4.119942 16.07649     ? 
1 1 1   21   23   15 o   36.358   8.5672   8.4803   5.3207  ?    2.1932   6.9282   17.519   8.3074   26.613   11.257   46.103   12.917 -19.48994 17.13432     ? 
1 1 1   21   23   16 o   62.097   8.2511   34.249   5.4990  ?    23.249   11.173   37.765   6.3171   50.968   15.197   73.226   6.4317 -22.25790 16.50217     ? 
1 1 1   21   23   17 f   52.063   7.3129   20.903   4.6669  ?    21.182   8.2921   20.773   5.6459   50.581   12.333   53.544   7.8614 -2.963032 14.62571     ? 
1 1 1   21   23   18 o   29.748   7.5702   6.2693   3.5536  ?    5.9059   7.1531   6.3884   4.0946   30.346   11.954   29.150   9.2916 1.196451 15.14030     ? 
1 1 1   21   23   19 o   41.030   7.5736   14.727   4.3809  ?    7.7074   8.3723   17.373   5.1409   33.111   12.967   48.950   7.8301 -15.83877 15.14730     ? 
1 1 1   21   23   20 o   38.085   7.9734   12.235   4.2947  ?    9.9279   7.8479   13.221   5.1312   35.056   12.811   41.113   9.4963 -6.057049 15.94682     ? 
1 1 1   21   23   21 o   98.599   5.6525   71.276   7.3876  ?    78.746   11.543   66.094   9.6147  102.408   8.4034   94.789   7.5623 7.619469 11.30510     ? 
1 1 1   21   24    0 o   44.786   12.231   16.861   6.3518  ?    16.861   6.3518   0.0000   0.0000   44.786   12.231   44.786   12.231 0.000000 0.000000     ? 
1 1 1   21   24    1 o   31.641   9.4239   1.9520   4.0007  ?    0.8748   4.1776   13.873   13.897   20.815   8.7697   42.467   16.683 -21.65209 18.84770     ? 
1 1 1   21   24    2 o   36.283   9.3329   9.9247   5.6410  ?    11.490   6.3457   4.0303   12.316   38.417   11.452   34.149   14.739 4.268036 18.66575     ? 
1 1 1   21   24    3 o   35.238   10.146   5.6526   7.1073  ?    2.1659   8.5594   13.395   12.755   28.890   12.376   41.585   16.082 -12.69438 20.29222     ? 
1 1 1   21   24    4 o   36.117   8.3748   10.031   4.7456  ?    8.0698   6.8894   11.801   6.5463   33.458   12.036   38.777   11.649 -5.319431 16.74965     ? 
1 1 1   21   24    5 o   41.658   9.5947   14.379   5.9392  ?    11.175   11.827   15.459   6.8679   39.084   15.379   44.232   11.477 -5.148819 19.18941     ? 
1 1 1   21   24    6 o   62.590   8.0229   29.732   6.4541  ?    27.897   8.2632   32.603   10.335   61.270   10.055   63.911   12.505 -2.640324 16.04577     ? 
1 1 1   21   24    7 o   55.271   11.108   25.655   7.6600  ?    24.639   8.6368   29.399   16.581   55.746   11.912   54.797   18.751 0.9488182 22.21531     ? 
1 1 1   21   24    8 o   51.338   8.8640   21.123   5.9879  ?    20.072   7.8337   22.601   9.2871   50.249   11.821   52.427   13.212 -2.177555 17.72798     ? 
1 1 1   21   24    9 o   43.636   8.9585   14.808   5.8653  ?    8.4737   7.8996   22.589   8.7559   34.386   12.802   52.886   12.535 -18.49979 17.91694     ? 
1 1 1   21   24   10 o   33.347   8.7351   7.8990   5.2652  ?    9.6558   6.9339   5.5065   8.0917   35.461   12.126   31.232   12.577 4.228523 17.47020     ? 
1 1 1   21   24   11 o   49.293   8.9704   20.946   6.2355  ?    26.263   8.1387   13.387   9.7027   58.210   10.822   40.377   14.309 17.83270 17.94077     ? 
1 1 1   21   24   12 o   72.761   7.6634   39.798   7.3583  ?    36.396   9.4551   45.023   11.718   69.451   10.150   76.070   11.484 -6.618179 15.32676     ? 
1 1 1   21   24   13 o   89.561   6.9007   59.456   8.1270  ?    55.777   10.399   65.230   13.027   86.855   8.9262   92.266   10.526 -5.411697 13.80143     ? 
1 1 1   21   24   14 o   39.604   9.2905   13.079   5.7595  ?    11.459   7.8387   14.980   8.4908   37.370   12.888   41.837   13.385 -4.466888 18.58100     ? 
1 1 1   21   24   15 o   36.162   9.2249   10.414   5.6889  ?    10.299   7.4859   10.571   8.7524   35.877   12.582   36.447   13.494 -0.5699615 18.44987     ? 
1 1 1   21   24   16 o   38.977   9.9236   12.513   6.6805  ?    16.214   9.8973   9.4165   9.0541   42.770   14.488   35.183   13.565 7.586304 19.84725     ? 
1 1 1   21   24   17 o   28.582   8.4975   3.9049   5.4101  ?    4.0295   8.7815   3.8287   6.8684   29.608   12.605   27.555   11.399 2.052856 16.99504     ? 
1 1 1   21   24   18 o   25.378   8.1899  -0.1856   5.7079  ?    2.6469   6.2800 -13.6417   13.688   25.355   10.721   25.402   12.384 -0.4713058E-01 16.37987     ? 
1 1 1   21   24   19 f   67.986   8.3471   39.128   6.6810  ?    37.639   12.063   39.786   8.0239   63.239   14.528   72.733   8.2249 -9.494461 16.69428     ? 
1 1 1   21   25    0 f   85.223   14.849   57.921   15.430  ?    0.0000   0.0000   57.921   15.430   85.223   14.849   85.223   14.849 -0.000000 0.000000     ? 
1 1 1   21   25    1 o   81.812   10.081   55.435   10.830  ?    58.283   15.512   52.726   15.127   84.746   13.646   78.879   14.842 5.866257 20.16199     ? 
1 1 1   21   25    2 o   39.540   9.3959   11.071   4.8386  ?    10.077   5.3166   15.867   11.676   36.028   10.414   43.052   15.642 -7.024624 18.79182     ? 
1 1 1   21   25    3 o   82.629   7.6299   47.759   7.5667  ?    42.893   8.7572   62.096   15.031   76.850   8.4957   88.408   12.676 -11.55802 15.25980     ? 
1 1 1   21   25    4 o   41.494   8.9161   14.087   5.5214  ?    17.436   7.7939   10.714   7.8230   46.154   12.348   36.833   12.865 9.320766 17.83224     ? 
1 1 1   21   25    5 o   46.342   8.6387   17.580   5.5023  ?    20.797   7.8670   14.499   7.6986   50.804   11.775   41.881   12.644 8.923214 17.27744     ? 
1 1 1   21   25    6 o   45.961   10.305   18.995   7.0471  ?    15.882   13.065   20.272   8.3690   42.493   16.318   49.429   12.589 -6.936157 20.60971     ? 
1 1 1   21   25    7 o   25.629   7.5903   0.9539   4.8230  ?    6.2021   6.4339  -5.7778   7.2868   30.212   11.487   21.046   9.9245 9.165741 15.18056     ? 
1 1 1   21   25    8 o   24.010   8.0045  -2.6318   4.7140  ?   -2.5093   5.1004  -3.3495   12.347   19.108   8.7650   28.913   13.396 -9.805082 16.00903     ? 
1 1 1   21   25    9 o   18.412   6.1548  -5.2597   4.0001  ?   -6.5266   5.4789  -3.8135   5.8537   17.186   8.2438   19.638   9.1415 -2.451876 12.30966     ? 
1 1 1   21   25   10 o   35.731   8.6478   10.258   5.1424  ?    12.726   6.8344   7.0376   7.8074   39.377   11.919   32.085   12.533 7.292896 17.29561     ? 
1 1 1   21   25   11 o   43.420   9.0897   16.381   5.8961  ?    19.859   7.7149   11.498   9.1422   49.292   11.821   37.547   13.811 11.74533 18.17933     ? 
1 1 1   21   25   12 o   36.607   7.7760   9.5632   5.4143  ?    19.796   7.1864  -3.8706   8.2339   49.661   11.071   23.553   10.922 26.10825 15.55209     ? 
1 1 1   21   25   13 o   31.716   8.6431   6.9972   5.4277  ?    10.173   7.1954   2.8043   8.2678   35.311   12.338   28.121   12.107 7.189713 17.28617     ? 
1 1 1   21   25   14 o   28.881   8.2523   5.2352   4.9640  ?    6.2675   6.5702   3.8621   7.5774   29.743   11.531   28.020   11.808 1.723373 16.50454     ? 
1 1 1   21   25   15 o   32.152   9.0397   7.3300   5.8293  ?    4.3633   7.6348   11.477   9.0268   28.262   11.879   36.041   13.630 -7.779287 18.07949     ? 
1 1 1   21   26    0 o   23.112   15.053   1.9695   11.302  ?    0.0000   0.0000   1.9695   11.302   23.112   15.053   23.112   15.053 -0.000000 0.000000     ? 
1 1 1   21   26    1 o   43.857   10.286   14.457   8.6526  ?   -1.7191   12.199   30.836   12.275   29.570   13.561   58.145   15.469 -28.57492 20.57129     ? 
1 1 1   21   26    2 o   41.747   11.786   13.843   9.7970  ?    8.2962   12.427   22.953   15.925   35.915   15.128   47.579   18.077 -11.66427 23.57165     ? 
1 1 1   21   26    3 o   58.120   9.6803   25.653   6.5178  ?    22.320   7.4173   36.951   13.655   53.111   10.780   63.130   16.082 -10.01894 19.36064     ? 
1 1 1   21   26    4 o   33.619   8.9197   8.0200   4.4847  ?    8.0925   4.8528   7.5959   11.740   32.297   10.092   34.941   14.710 -2.643974 17.83940     ? 
1 1 1   21   26    5 o   21.890   6.7576   0.0930   3.7582  ?   -1.0558   5.1685   1.3818   5.4746   20.432   9.1503   23.347   9.9466 -2.915199 13.51529     ? 
1 1 1   21   26    6 o   29.810   7.5519   3.9033   4.6986  ?   -4.9973   6.6456   12.799   6.6440   20.266   9.5325   39.353   11.716 -19.08759 15.10374     ? 
1 1 1   21   26    7 o   51.549   10.022   26.232   7.6090  ?    15.889   13.541   31.004   9.1986   41.344   16.396   61.754   11.529 -20.40990 20.04375     ? 
1 1 1   21   26    8 o   33.328   8.6269   8.9007   5.0658  ?    10.026   6.5398   7.2129   8.0100   34.864   11.777   31.791   12.609 3.073219 17.25377     ? 
1 1 1   21   26    9 o   46.524   10.416   20.905   6.7842  ?    21.249   7.4884   19.329   16.026   50.531   11.328   42.518   17.482 8.013351 20.83156     ? 
1 1 1   21   26   10 o   39.220   8.3253   11.819   5.3949  ?    3.4642   7.1526   22.844   8.2167   26.993   11.429   51.447   12.109 -24.45450 16.65066     ? 
1 1 1   21   26   11 o   32.457   8.4621   7.6765   5.1710  ?    2.6085   7.0311   13.647   7.6315   25.980   11.175   38.934   12.710 -12.95354 16.92413     ? 
1 1 1   21   27    0 o   22.738   14.972   2.1751   11.641  ?    0.0000   0.0000   2.1751   11.641   22.738   14.972   22.738   14.972 -0.000000 0.000000     ? 
1 1 1   21   27    1 o   44.891   11.064   19.981   9.2996  ?    33.514   13.260   6.8811   13.046   56.425   16.486   33.357   14.761 23.06784 22.12890     ? 
1 1 1   21   27    2 o   33.403   10.263   7.4376   8.5971  ?    4.8107   12.052   10.159   12.267   31.602   14.075   35.205   14.940 -3.602528 20.52639     ? 
1 1 1   22    0    0 o  181.166   9.6184  225.132   23.057  ?   234.295   33.226  216.620   32.021  184.785   13.574  177.547   13.631 -0.000000 0.000000     ? 
1 1 1   22    0    1 o   35.047   11.765   10.652   6.0594  ?    7.4534   7.3071   17.695   10.842   27.537   14.640   42.557   18.420 -0.000000 0.000000     ? 
1 1 1   22    0    2 o   22.361   9.8951   1.8771   5.5929  ?    3.8836   10.250   1.0263   6.6741   25.558   15.646   19.164   12.118 0.000000 0.000000     ? 
1 1 1   22    0    3 o   86.674   10.636   57.272   9.3510  ?    51.631   18.147   59.312   10.911   80.874   19.279   92.473   8.9920 0.000000 0.000000     ? 
1 1 1   22    0    4 o   46.224   12.599   19.814   7.0987  ?    20.120   8.3026   18.981   13.687   49.177   14.483   43.270   20.621 -0.000000 0.000000     ? 
1 1 1   22    0    5 o   70.599   10.574   34.496   8.1211  ?    29.692   9.5195   47.338   15.565   62.684   12.803   78.514   16.833 -0.000000 0.000000     ? 
1 1 1   22    0    6 o  168.891   8.0378  199.493   15.585  ?   203.394   18.139  188.491   30.460  173.183   7.8453  164.599   14.031 -0.000000 0.000000     ? 
1 1 1   22    0    7 o  160.171   7.9924  177.518   14.727  ?   174.155   28.941  178.693   17.107  158.108   13.894  162.233   7.9043 0.000000 0.000000     ? 
1 1 1   22    0    8 o   53.251   13.463   22.525   8.3152  ?    0.0000   0.0000   22.525   8.3152   53.251   13.463   53.251   13.463 0.000000 0.000000     ? 
1 1 1   22    0    9 o   18.575   11.774   0.8813   6.3417  ?    0.8813   6.3417   0.0000   0.0000   18.575   11.774   18.575   11.774 -0.000000 0.000000     ? 
1 1 1   22    0   10 o   56.127   13.038   24.510   8.5373  ?    0.0000   0.0000   24.510   8.5373   56.127   13.038   56.127   13.038 0.000000 0.000000     ? 
1 1 1   22    0   11 o  136.958   8.3333  129.577   12.922  ?   128.918   14.922  131.553   25.838  137.474   8.1582  136.441   14.533 -0.000000 0.000000     ? 
1 1 1   22    0   12 o  200.680   8.3422  276.434   20.962  ?   277.626   36.317  275.839   25.669  200.179   13.673  201.180   9.5620 0.000000 0.000000     ? 
1 1 1   22    0   13 o   68.678   14.036   40.931   11.715  ?    27.981   16.577   53.852   16.557   53.053   22.760   84.303   16.432 -0.000000 0.000000     ? 
1 1 1   22    0   14 o   17.080   8.3401  -6.4422   6.1408  ?   -7.2362   7.8228  -5.1675   9.9122   15.220   10.609   18.939   12.872 -0.000000 0.000000     ? 
1 1 1   22    0   15 o  171.121   8.6894  205.011   18.720  ?   210.225   23.360  195.651   31.297  175.160   10.018  167.083   14.201 -0.000000 0.000000     ? 
1 1 1   22    0   16 o  101.303   11.787   76.639   14.441  ?    65.916   20.443   87.321   20.403   92.571   18.564  110.035   14.529 0.000000 0.000000     ? 
1 1 1   22    0   17 o   27.492   11.456   5.7980   7.0118  ?    4.1252   8.9002   8.5350   11.385   24.427   14.773   30.558   17.514 -0.000000 0.000000     ? 
1 1 1   22    0   18 o   59.958   12.892   34.072   9.5807  ?    21.527   15.786   41.388   12.055   45.357   22.078   74.560   13.320 0.000000 0.000000     ? 
1 1 1   22    0   19 o   47.676   12.427   21.371   7.6938  ?    25.999   10.623   16.267   11.158   55.482   16.415   39.870   18.661 -0.000000 0.000000     ? 
1 1 1   22    0   20 o   79.759   9.7697   47.501   9.4325  ?    52.095   13.335   42.901   13.344   84.582   12.571   74.936   14.959 0.000000 0.000000     ? 
1 1 1   22    0   21 o  150.614   8.7581  159.521   16.585  ?   161.854   20.705  155.343   27.702  153.184   10.181  148.043   14.254 0.000000 0.000000     ? 
1 1 1   22    0   22 o  163.361   9.9052  188.040   21.336  ?   186.739   30.068  189.361   30.282  162.779   14.010  163.943   14.006 -0.000000 0.000000     ? 
1 1 1   22    0   23 o  206.544   7.1148  292.996   19.592  ?   279.650   27.445  306.864   27.978  201.646   10.207  211.442   9.9146 0.000000 0.000000     ? 
1 1 1   22    0   24 o   83.665   9.3334   52.002   9.5659  ?    56.224   13.224   47.368   13.855   88.235   11.758   79.094   14.499 -0.000000 0.000000     ? 
1 1 1   22    0   25 o   64.040   11.487   36.745   8.8922  ?    52.829   12.294   19.101   12.877   85.570   11.251   42.510   20.030 -0.000000 0.000000     ? 
1 1 1   22    0   26 o   28.135   11.324   7.2090   6.7573  ?    4.6262   9.2838   10.119   9.8544   24.954   15.090   31.317   16.888 -0.000000 0.000000     ? 
1 1 1   22    0   27 o   57.450   13.837   29.957   9.4247  ?    32.586   14.905   28.206   12.165   58.848   20.781   56.052   18.276 -0.000000 0.000000     ? 
1 1 1   22    0   28 o   36.563   13.430   13.810   8.5123  ?    10.319   11.021   18.973   13.402   31.533   17.559   41.592   20.325 0.000000 0.000000     ? 
1 1 1   22    0   29 o   46.258   13.575   21.566   8.4657  ?    18.375   11.535   25.290   12.463   41.628   19.000   50.888   19.393 -0.000000 0.000000     ? 
1 1 1   22    0   30 o   50.865   14.862   27.892   10.359  ?    21.086   21.193   30.028   11.874   42.870   24.165   58.859   17.308 0.000000 0.000000     ? 
1 1 1   22    0   31 o   28.195   12.407   4.1545   10.225  ?    10.678   12.252 -10.8203   18.563   32.062   18.252   24.328   16.812 -0.000000 0.000000     ? 
1 1 1   22    0   32 o  102.441   10.489   77.224   12.892  ?    71.801   15.845   87.846   22.177   98.667   12.523  106.216   16.831 -0.000000 0.000000     ? 
1 1 1   22    0   33 f   50.614   16.413   28.687   11.931  ?    30.889   19.698   27.411   14.994   50.821   24.675   50.406   21.649 -0.000000 0.000000     ? 
1 1 1   22    0   34 o   11.227   5.8420 -16.2504   4.8346  ?  -19.4799   6.1480 -11.0173   7.8261   9.0157   6.6592   13.439   9.6006 -0.000000 0.000000     ? 
1 1 1   22    0   35 o   30.270   10.765   7.0861   7.4283  ?   -9.0711   11.502   18.646   9.7292   18.217   12.735   42.322   17.359 0.000000 0.000000     ? 
1 1 1   22    0   36 o   61.104   13.047   34.119   9.2893  ?    38.952   14.121   30.432   12.334   65.543   18.547   56.665   18.356 0.000000 0.000000     ? 
1 1 1   22    0   37 o   23.680   10.316  -3.5137   7.2207  ?  -15.5316   9.4032   13.756   11.272   13.779   9.9462   33.581   18.077 -0.000000 0.000000     ? 
1 1 1   22    0   38 o   21.773   10.158  -1.1998   8.2647  ?  -17.6783   15.475   5.3757   9.7756   18.919   13.513   24.627   15.172 0.000000 0.000000     ? 
1 1 1   22    0   39 o   18.240   8.9004  -5.0716   7.3602  ?   -1.2824   9.1513 -12.0128   12.386   18.935   12.721   17.545   12.452 -0.000000 0.000000     ? 
1 1 1   22    1    0 f   55.721   11.032   25.764   7.1655  ?    22.536   10.444   28.636   9.8492   50.607   17.175   60.835   13.849 -0.000000 0.000000     ? 
1 1 1   22    1    1 o  160.600   4.7804  174.212   10.286  ?   185.403   14.669  163.386   14.427  165.701   6.6000  155.500   6.9173 10.20143 9.560761     ? 
1 1 1   22    1    2 o  142.843   4.8609  137.859   9.3088  ?   143.578   13.237  132.263   13.093  145.790   6.7694  139.896   6.9778 5.894180 9.721796     ? 
1 1 1   22    1    3 o  196.973   4.7629  262.047   12.580  ?   271.020   17.902  253.294   17.681  200.319   6.6628  193.628   6.8078 6.691589 9.525702     ? 
1 1 1   22    1    4 f  171.714   4.7893  199.237   11.028  ?   193.868   15.594  204.608   15.597  169.382   6.8637  174.045   6.6813 -4.662689 9.578655     ? 
1 1 1   22    1    5 o  133.844   5.3463  121.748   9.4872  ?   124.719   12.591  117.846   14.430  135.842   6.9105  131.846   8.1596 3.996307 10.69267     ? 
1 1 1   22    1    6 o  102.495   5.6353   71.232   7.6584  ?    71.435   10.106   70.959   11.737  102.748   7.3331  102.241   8.5588 0.5074692 11.27064     ? 
1 1 1   22    1    7 o   87.786   5.9820   52.858   6.9179  ?    55.656   9.1203   49.066   10.616   90.664   7.4998   84.907   9.3215 5.756706 11.96405     ? 
1 1 1   22    1    8 o  124.730   5.3238  104.208   8.8318  ?    96.870   11.616  114.263   13.598  119.631   7.2389  129.830   7.8084 -10.19891 10.64764     ? 
1 1 1   22    1    9 o   99.553   5.2352   67.143   6.9904  ?    66.830   9.9012   67.454   9.8707   99.318   7.4325   99.789   7.3747 -0.4708786 10.47037     ? 
1 1 1   22    1   10 o   24.116   7.1791   0.3958   4.0119  ?   -1.7065   5.9857   2.1105   5.4058   22.697   10.024   25.534   10.280 -2.837505 14.35829     ? 
1 1 1   22    1   11 o   28.540   8.1528   2.7129   4.7910  ?   -3.0696   8.9584   5.0294   5.6699   27.244   12.135   29.836   10.891 -2.592642 16.30557     ? 
1 1 1   22    1   12 f   64.427   10.592   27.975   7.1017  ?    31.962   17.855   27.226   7.7403   65.690   19.112   63.165   9.1361 2.525063 21.18383     ? 
1 1 1   22    1   13 o   89.557   9.6335   60.699   8.6037  ?    50.380   19.090   63.329   9.6380   82.518   17.773   96.597   7.4387 -14.07933 19.26703     ? 
1 1 1   22    1   14 o  207.478   5.1758  290.315   14.266  ?   305.534   21.957  279.196   18.767  212.012   7.7214  202.943   6.8945 9.068863 10.35155     ? 
1 1 1   22    1   15 o   54.326   8.4328   20.997   6.2192  ?    12.708   8.6478   29.878   8.9507   42.720   13.491   65.933   10.121 -23.21292 16.86562     ? 
1 1 1   22    1   16 o   32.602   8.3343   5.6117   4.7202  ?    2.9975   6.1637   9.3189   7.3400   27.818   11.052   37.387   12.477 -9.568796 16.66856     ? 
1 1 1   22    1   17 o   75.515   5.8684   38.929   5.9433  ?    38.765   8.4607   39.089   8.3505   75.346   8.3719   75.683   8.2260 -0.3372726 11.73690     ? 
1 1 1   22    1   18 o   84.416   6.0244   49.071   6.7523  ?    45.730   10.078   51.792   9.0960   81.656   9.2011   87.176   7.7791 -5.519600 12.04886     ? 
1 1 1   22    1   19 o  160.314   6.0058  175.741   12.313  ?   176.839   20.827  175.151   15.266  160.198   9.6926  160.430   7.0944 -0.2323608 12.01159     ? 
1 1 1   22    1   20 o  206.227   6.0104  295.667   15.717  ?   278.789   26.580  304.741   19.489  200.845   9.8668  211.608   6.8664 -10.76250 12.02087     ? 
1 1 1   22    1   21 f  131.201   5.5582  118.103   9.6847  ?   113.530   14.593  121.702   12.947  128.735   8.4516  133.667   7.2211 -4.932434 11.11636     ? 
1 1 1   22    1   22 f   85.893   6.6770   51.127   7.6301  ?    57.846   10.720   44.229   10.862   91.818   8.7048   79.968   10.127 11.85014 13.35391     ? 
1 1 1   22    1   23 o   49.107   8.8142   17.644   5.7954  ?    17.319   7.8202   18.040   8.6316   48.677   12.044   49.537   12.873 -0.8603249 17.62850     ? 
1 1 1   22    1   24 o   77.511   6.6963   42.010   6.8634  ?    43.631   9.0968   39.869   10.458   79.511   8.5298   75.512   10.325 3.999344 13.39264     ? 
1 1 1   22    1   25 o   42.596   8.4269   13.178   5.1664  ?    8.8495   7.2494   17.645   7.3646   36.185   12.399   49.008   11.416 -12.82252 16.85382     ? 
1 1 1   22    1   26 o   49.924   8.0462   17.230   5.7938  ?    6.9532   7.7584   30.188   8.7115   34.177   12.695   65.671   9.8900 -31.49414 16.09232     ? 
1 1 1   22    1   27 o   89.513   6.2553   55.132   7.4459  ?    46.256   9.9733   66.310   11.192   81.362   9.1389   97.664   8.5437 -16.30149 12.51051     ? 
1 1 1   22    1   28 o   54.596   8.2048   22.247   5.8317  ?    25.530   8.2964   19.041   8.1989   58.958   10.892   50.234   12.273 8.723618 16.40958     ? 
1 1 1   22    1   29 o   54.598   8.1690   22.679   6.0102  ?    32.557   8.4545   12.588   8.5455   67.947   9.2768   41.250   13.449 26.69712 16.33791     ? 
1 1 1   22    1   30 o  105.868   8.6823   80.741   10.294  ?    79.994   11.725   83.250   21.499  107.179   8.1559  104.556   15.330 2.623093 17.36468     ? 
1 1 1   22    1   31 o   38.903   9.3887   11.024   5.8894  ?    9.0663   9.3346   12.319   7.5910   37.270   13.908   40.535   12.615 -3.265575 18.77749     ? 
1 1 1   22    1   32 o   55.784   12.011   25.642   8.6042  ?    24.386   20.551   25.908   9.4745   53.542   20.489   58.025   12.539 -4.482563 24.02148     ? 
1 1 1   22    1   33 o   58.311   9.7840   26.615   7.5073  ?    23.883   10.030   30.097   11.321   54.972   13.662   61.650   14.009 -6.677971 19.56791     ? 
1 1 1   22    1   34 o   29.011   8.5214   2.8209   5.4794  ?    1.1476   7.5210   4.7138   7.9991   27.015   11.587   31.006   12.498 -3.991627 17.04287     ? 
1 1 1   22    1   35 o   52.239   8.3764   21.511   6.0261  ?    30.080   8.6715   13.508   8.3802   63.612   10.163   40.865   13.318 22.74707 16.75275     ? 
1 1 1   22    1   36 o   44.866   8.7895   15.537   5.8785  ?    24.960   8.8182   7.9993   7.8866   55.945   12.103   33.788   12.749 22.15710 17.57900     ? 
1 1 1   22    1   37 o   22.588   7.3346  -4.7839   5.2466  ?    1.3365   7.6251 -10.2871   7.2304   26.469   11.511   18.708   9.0935 7.760878 14.66925     ? 
1 1 1   22    1   38 o   40.921   9.6935   14.429   6.3846  ?    11.460   9.5102   16.865   8.6145   37.552   14.034   44.289   13.376 -6.737423 19.38694     ? 
1 1 1   22    1   39 o   40.293   10.422   14.551   7.2284  ?    19.866   11.604   11.181   9.2399   44.518   15.662   36.067   13.753 8.451012 20.84366     ? 
1 1 1   22    2    0 o  182.394   8.7255  239.507   19.518  ?   197.165   32.767  262.791   24.299  168.148   14.792  196.639   9.2595 0.000000 0.000000     ? 
1 1 1   22    2    1 o  124.018   5.7459  104.223   9.5560  ?   104.714   13.668  103.753   13.366  124.292   8.1984  123.744   8.0528 0.5487823 11.49176     ? 
1 1 1   22    2    2 o   56.542   8.1130   23.016   6.0087  ?    15.745   8.7217   29.585   8.2900   47.127   13.247   65.957   9.3706 -18.83059 16.22595     ? 
1 1 1   22    2    3 o   70.484   7.0259   34.021   6.6042  ?    30.478   9.4641   37.384   9.2200   66.817   10.560   74.151   9.2703 -7.333107 14.05179     ? 
1 1 1   22    2    4 o  115.731   5.8495   90.869   9.0749  ?    87.755   12.875   93.945   12.793  113.733   8.4395  117.729   8.1018 -3.995300 11.69892     ? 
1 1 1   22    2    5 o  107.538   5.9907   78.617   8.6248  ?    74.395   12.330   82.663   12.069  104.659   8.7835  110.418   8.1489 -5.759308 11.98143     ? 
1 1 1   22    2    6 o   20.883   6.6988  -3.2053   4.0435  ?   -5.0387   6.3318  -1.9428   5.2544   20.866   9.6415   20.900   9.3024 -0.3433800E-01 13.39756     ? 
1 1 1   22    2    7 o   67.153   7.4818   31.380   6.1866  ?    30.990   10.622   31.581   7.6107   66.091   12.439   68.214   8.3182 -2.122429 14.96363     ? 
1 1 1   22    2    8 o   39.063   8.2406   9.4570   4.7795  ?    16.061   7.6314   5.1949   6.1309   47.423   11.990   30.704   11.308 16.71846 16.48129     ? 
1 1 1   22    2    9 o  157.422   5.9267  166.407   11.740  ?   174.195   20.734  162.731   14.243  159.758   9.6759  155.086   6.8470 4.672195 11.85350     ? 
1 1 1   22    2   10 o   64.512   9.2473   26.521   6.5984  ?    35.073   14.598   24.324   7.3973   69.299   16.025   59.725   9.2341 9.574665 18.49467     ? 
1 1 1   22    2   11 o  132.419   6.1696  121.113   10.151  ?   114.815   17.890  124.103   12.328  129.443   10.304  135.395   6.7883 -5.952347 12.33921     ? 
1 1 1   22    2   12 o   45.750   8.5127   14.795   5.1904  ?    15.819   8.3793   14.158   6.6115   46.988   12.902   44.512   11.109 2.475655 17.02543     ? 
1 1 1   22    2   13 o   42.538   8.4498   12.803   4.9434  ?    13.021   7.8898   12.663   6.3427   42.945   12.763   42.130   11.077 0.8158646 16.89955     ? 
1 1 1   22    2   14 f   33.979   7.8843   7.1815   4.6959  ?   -0.3132   7.4274   12.172   6.0610   26.659   11.476   41.299   10.814 -14.64008 15.76868     ? 
1 1 1   22    2   15 o   94.544   5.7913   61.596   7.2359  ?    56.290   10.920   65.748   9.6613   90.721   8.9742   98.367   7.3225 -7.645874 11.58256     ? 
1 1 1   22    2   16 o   88.847   6.3962   54.328   7.5798  ?    58.050   10.443   50.184   11.019   92.196   8.4449   85.497   9.6088 6.699310 12.79239     ? 
1 1 1   22    2   17 o  133.361   5.7660  121.253   10.257  ?   104.898   14.228  138.949   14.800  123.889   8.5623  142.834   7.7249 -18.94579 11.53200     ? 
1 1 1   22    2   18 o   67.089   7.0641   30.726   5.9992  ?    43.451   9.1897   21.276   7.9196   79.698   8.5967   54.480   11.212 25.21807 14.12825     ? 
1 1 1   22    2   19 o   74.700   6.2322   38.776   6.1375  ?    31.082   8.7546   46.212   8.6068   67.135   9.7221   82.264   7.8002 -15.12904 12.46446     ? 
1 1 1   22    2   20 o  132.571   5.1400  119.815   9.1397  ?   120.518   12.968  119.122   12.883  132.956   7.2719  132.186   7.2663 0.7703705 10.28006     ? 
1 1 1   22    2   21 o   40.130   8.6779   11.169   5.0941  ?    13.354   7.7088   9.4751   6.7872   43.121   12.562   37.139   11.976 5.981945 17.35571     ? 
1 1 1   22    2   22 o   98.926   6.4049   67.328   8.4944  ?    65.262   12.051   69.369   11.975   97.370   9.2275  100.481   8.8851 -3.111519 12.80986     ? 
1 1 1   22    2   23 o  189.084   5.3193  243.369   13.395  ?   254.876   20.371  234.603   17.779  192.821   7.8764  185.347   7.1515 7.474167 10.63867     ? 
1 1 1   22    2   24 o   90.661   6.0611   56.761   7.3605  ?    60.734   10.511   52.937   10.311   93.841   8.3506   87.481   8.7873 6.360031 12.12222     ? 
1 1 1   22    2   25 o  170.164   5.3963  198.599   12.212  ?   194.834   16.186  203.575   18.607  168.553   7.1595  171.776   8.0760 -3.223618 10.79258     ? 
1 1 1   22    2   26 o   66.997   7.3471   31.520   6.5320  ?    31.237   8.6236   31.902   10.005   66.868   9.6149   67.127   11.112 -0.2590866 14.69428     ? 
1 1 1   22    2   27 o   36.581   8.1888   7.1551   5.2221  ?   -0.7861   6.9605   17.381   7.8985   24.956   10.922   48.205   12.204 -23.24923 16.37758     ? 
1 1 1   22    2   28 o   31.027   8.5814   4.7946   5.2438  ?    2.7439   7.6266   6.6333   7.2216   29.122   12.027   32.932   12.244 -3.810108 17.16290     ? 
1 1 1   22    2   29 o   75.828   7.1274   40.915   7.1201  ?    41.004   9.2657   40.787   11.126   76.350   9.0478   75.306   11.015 1.043396 14.25483     ? 
1 1 1   22    2   30 o   32.988   8.8209   6.3994   5.3404  ?    6.4644   7.7843   6.3417   7.3401   33.282   12.640   32.694   12.307 0.5881195 17.64180     ? 
1 1 1   22    2   31 o   76.894   7.5227   42.448   7.5752  ?    43.475   12.119   41.789   9.7050   77.081   11.721   76.708   9.4326 0.3728027 15.04546     ? 
1 1 1   22    2   32 o  119.498   7.5308  103.659   10.859  ?   103.644   20.199  103.665   12.878  117.423   12.825  121.574   7.8976 -4.150589 15.06154     ? 
1 1 1   22    2   33 o   36.866   11.063   5.1467   9.4522  ?    4.9865   14.393   5.2681   12.534   37.564   16.069   36.167   15.211 1.397205 22.12664     ? 
1 1 1   22    2   34 o   29.789   11.281 -12.2121   4.6053  ?    5.3846   6.1897 -34.0320   6.8925   29.789   11.281  ?   ?       ?      ?     ? 
1 1 1   22    2   35 o   37.356   8.3969   8.8939   5.7552  ?   -1.6708   8.0865   19.737   8.1925   25.211   11.355   49.500   12.373 -24.28931 16.79388     ? 
1 1 1   22    2   36 o   52.161   9.2483   22.392   6.4611  ?    23.079   9.0579   21.679   9.2189   53.167   12.845   51.155   13.309 2.011654 18.49670     ? 
1 1 1   22    2   37 o   25.532   7.9408   0.3540   5.3157  ?   -1.9335   7.8620   2.2803   7.2148   24.315   11.049   26.749   11.408 -2.434366 15.88164     ? 
1 1 1   22    2   38 o   34.460   9.3956   8.7870   6.1155  ?    9.5992   9.1431   8.1294   8.2264   35.444   13.641   33.476   12.924 1.968571 18.79111     ? 
1 1 1   22    2   39 o   28.763   8.5494   4.4878   5.6007  ?    5.2755   7.9534   3.7130   7.8880   29.503   12.240   28.023   11.939 1.479572 17.09878     ? 
1 1 1   22    3    0 o  149.135   8.2438  150.333   15.607  ?   142.775   19.319  164.529   26.478  144.282   10.096  153.987   13.035 -0.000000 0.000000     ? 
1 1 1   22    3    1 o   40.714   7.5445   9.1479   4.7811  ?    21.909   7.6684   1.0333   6.1151   55.762   10.641   25.666   10.698 30.09565 15.08897     ? 
1 1 1   22    3    2 o  111.869   5.4664   84.312   8.0834  ?    87.256   12.640   82.276   10.514  113.429   8.3081  110.309   7.1064 3.119987 10.93276     ? 
1 1 1   22    3    3 o  106.377   5.6078   77.236   7.8360  ?    73.721   12.242   79.676   10.199  104.192   8.7596  108.562   7.0043 -4.370293 11.21565     ? 
1 1 1   22    3    4 o   35.271   8.4466   7.9889   4.6980  ?    7.5193   7.5011   8.2920   6.0263   35.377   12.577   35.166   11.279 0.2107430 16.89330     ? 
1 1 1   22    3    5 o  135.501   6.0255  123.350   10.266  ?   128.379   18.134  120.978   12.453  137.236   9.8516  133.766   6.9408 3.469971 12.05108     ? 
1 1 1   22    3    6 o  169.647   5.8543  190.926   12.499  ?   207.943   22.268  183.100   15.102  174.727   9.5017  164.568   6.8416 10.15863 11.70853     ? 
1 1 1   22    3    7 o   75.036   6.9324   37.385   6.6391  ?    41.725   11.547   35.242   8.1145   78.033   11.032   72.038   8.3979 5.994461 13.86474     ? 
1 1 1   22    3    8 o  108.166   5.9905   80.862   8.5303  ?    65.528   12.361   94.803   11.786   98.043   9.3999  118.288   7.4288 -20.24449 11.98101     ? 
1 1 1   22    3    9 o  135.302   6.2463  124.640   11.040  ?   124.586   17.736  124.674   14.107  135.048   9.7911  135.557   7.7588 -0.5089722 12.49260     ? 
1 1 1   22    3   10 o   63.655   6.2947   27.556   5.3690  ?    28.864   7.8068   26.382   7.3957   65.081   8.9433   62.229   8.8606 2.851624 12.58939     ? 
1 1 1   22    3   11 f  196.137   5.1280  260.917   13.400  ?   261.607   17.958  260.051   20.128  196.555   6.8116  195.719   7.6674 0.8358002 10.25605     ? 
1 1 1   22    3   12 o   46.294   8.3765   15.481   5.2710  ?    12.589   7.6740   18.064   7.2526   42.279   12.592   50.310   11.050 -8.030994 16.75292     ? 
1 1 1   22    3   13 o  120.209   5.3665   98.104   8.5622  ?    98.534   13.097   97.783   11.315  120.330   8.1150  120.089   7.0245 0.2406616 10.73302     ? 
1 1 1   22    3   14 o   79.153   6.7438   41.213   6.8397  ?    48.717   11.910   37.520   8.3549   84.127   10.555   74.179   8.3972 9.947311 13.48761     ? 
1 1 1   22    3   15 o  126.863   6.0619  110.151   9.7108  ?   109.230   16.798  110.614   11.901  126.070   9.9337  127.656   6.9506 -1.585594 12.12387     ? 
1 1 1   22    3   16 o   34.056   8.1700   7.5525   4.4471  ?    7.4075   6.4725   7.6822   6.1205   34.006   11.712   34.106   11.394 -0.9985352E-01 16.33995     ? 
1 1 1   22    3   17 o   66.577   6.6760   30.045   5.9246  ?    34.405   8.9786   26.683   7.8849   70.799   9.4549   62.354   9.4277 8.445072 13.35199     ? 
1 1 1   22    3   18 o  215.500   5.2705  316.810   15.072  ?   320.205   19.980  312.326   22.959  217.092   6.8615  213.908   8.0020 3.184540 10.54100     ? 
1 1 1   22    3   19 f   43.207   8.9953   13.353   5.4898  ?    13.251   7.0726   13.507   8.7073   42.857   11.887   43.557   13.504 -0.6998940 17.99066     ? 
1 1 1   22    3   20 o   73.670   6.3921   37.678   6.1998  ?    29.415   8.7224   46.116   8.8141   65.229   9.9695   82.111   8.0030 -16.88257 12.78429     ? 
1 1 1   22    3   21 o  194.310   4.9212  256.860   12.826  ?   257.286   18.140  256.434   18.137  194.473   6.9544  194.146   6.9649 0.3264771 9.842438     ? 
1 1 1   22    3   22 o  139.248   5.4980  132.546   10.184  ?   132.586   15.417  132.516   13.564  139.095   8.2638  139.401   7.2542 -0.3056183 10.99608     ? 
1 1 1   22    3   23 f  120.256   5.6603   99.220   9.0628  ?    99.796   13.680   98.769   12.099  120.400   8.4710  120.111   7.5098 0.2890625 11.32056     ? 
1 1 1   22    3   24 o   41.754   8.9239   12.696   5.4196  ?    11.959   8.0443   13.309   7.3339   40.873   13.023   42.636   12.204 -1.763847 17.84773     ? 
1 1 1   22    3   25 f   43.068   8.5064   13.604   5.1642  ?    10.918   7.2768   16.329   7.3300   39.075   12.379   47.061   11.670 -7.986446 17.01274     ? 
1 1 1   22    3   26 o   65.364   8.4113   31.662   7.0214  ?    18.951   9.7541   45.331   10.115   50.119   13.981   80.609   9.3557 -30.48990 16.82251     ? 
1 1 1   22    3   27 o  101.285   6.8616   74.130   8.7913  ?    78.928   11.011   65.691   14.602  106.826   7.6844   95.745   11.370 11.08104 13.72327     ? 
1 1 1   22    3   28 o  120.895   5.9452  101.563   9.5344  ?    98.573   12.514  105.701   14.720  119.104   7.8333  122.686   8.9453 -3.582390 11.89032     ? 
1 1 1   22    3   29 o  104.482   5.6887   76.008   7.9712  ?    77.734   11.325   74.312   11.221  105.685   7.9893  103.280   8.1005 2.405060 11.37747     ? 
1 1 1   22    3   30 o   37.705   8.6358   9.7095   5.8649  ?   -1.3739   9.4551   16.641   7.4773   28.371   12.560   47.039   11.855 -18.66823 17.27163     ? 
1 1 1   22    3   31 o   37.695   9.5254   10.127   6.1496  ?    4.9086   11.091   12.444   7.3895   34.803   14.448   40.587   12.417 -5.783875 19.05070     ? 
1 1 1   22    3   32 o   40.380   9.3675   9.2648   6.0726  ?    21.638   10.466   2.9846   7.4561   51.963   14.477   28.797   11.892 23.16593 18.73495     ? 
1 1 1   22    3   33 o   52.825   10.379   21.168   7.4712  ?    29.274   12.382   16.526   9.3691   59.881   15.346   45.768   13.978 14.11253 20.75713     ? 
1 1 1   22    3   34 o   42.363   9.3006   14.155   5.8614  ?    15.647   8.2929   12.666   8.2858   44.373   13.058   40.354   13.247 4.019135 18.60123     ? 
1 1 1   22    3   35 o   45.682   9.1971   18.264   6.8775  ?    26.279   8.6964   4.8819   11.237   57.842   11.613   33.522   14.265 24.31980 18.39424     ? 
1 1 1   22    3   36 o   33.523   8.3878   7.0088   5.3730  ?   -0.6646   7.7476   14.119   7.4579   25.340   11.286   41.705   12.412 -16.36561 16.77562     ? 
1 1 1   22    3   37 o   24.655   7.8493  -1.4234   5.5567  ?   -5.8386   8.7882   1.5174   7.1724   23.322   10.967   25.987   11.232 -2.665258 15.69862     ? 
1 1 1   22    3   38 o   41.217   9.7578   14.779   6.4077  ?    16.507   8.7509   12.781   9.4086   43.588   13.542   38.847   14.053 4.741245 19.51555     ? 
1 1 1   22    3   39 o   37.809   9.3570   12.693   6.0568  ?    8.5812   8.5882   16.763   8.5431   32.965   13.062   42.653   13.401 -9.687832 18.71399     ? 
1 1 1   22    4    0 o   70.955   11.418   37.579   8.9011  ?    43.367   15.960   34.966   10.724   73.506   18.724   68.405   13.072 -0.000000 0.000000     ? 
1 1 1   22    4    1 o   74.031   6.9125   38.297   6.4349  ?    34.420   10.919   40.360   7.9652   70.866   11.487   77.196   7.6926 -6.330864 13.82497     ? 
1 1 1   22    4    2 o   33.766   7.6672   7.2558   4.5674  ?   -1.8276   7.6535   12.280   5.6920   25.916   11.394   41.615   10.262 -15.69833 15.33439     ? 
1 1 1   22    4    3 o  101.184   6.0703   68.639   7.8658  ?    72.473   13.428   66.635   9.7053  103.135   9.7069   99.234   7.2916 3.901161 12.14051     ? 
1 1 1   22    4    4 f   69.261   6.9269   32.069   6.1648  ?    34.896   10.510   30.587   7.6117   71.399   10.975   67.123   8.4544 4.275444 13.85382     ? 
1 1 1   22    4    5 o   93.724   6.3200   59.639   7.5519  ?    60.045   12.867   59.426   9.3275   93.766   10.231   93.681   7.4232 0.8444977E-01 12.63991     ? 
1 1 1   22    4    6 o   67.685   6.7445   31.127   6.0851  ?    36.208   8.8709   26.611   8.3629   72.938   9.0674   62.432   9.9867 10.50637 13.48900     ? 
1 1 1   22    4    7 o   76.008   6.1796   39.753   6.1909  ?    36.466   9.4434   42.230   8.1985   73.106   9.6306   78.911   7.7460 -5.804794 12.35914     ? 
1 1 1   22    4    8 o  149.213   5.1323  149.721   10.192  ?   159.540   15.592  142.395   13.468  153.385   7.5787  145.041   6.9227 8.343918 10.26453     ? 
1 1 1   22    4    9 o  185.501   5.1264  233.793   12.615  ?   229.109   19.213  237.342   16.725  183.712   7.7972  187.290   6.6577 -3.578323 10.25290     ? 
1 1 1   22    4   10 o   70.822   6.2426   33.998   5.8818  ?    35.584   8.9881   32.811   7.7786   72.199   9.2814   69.445   8.3509 2.754333 12.48526     ? 
1 1 1   22    4   11 o   71.344   6.2616   34.404   5.9465  ?    37.091   9.1023   32.404   7.8543   73.706   9.2071   68.983   8.4887 4.722328 12.52312     ? 
1 1 1   22    4   12 o  133.568   4.9290  121.121   8.8157  ?   115.929   12.648  126.027   12.294  130.730   7.2129  136.407   6.7197 -5.677307 9.857966     ? 
1 1 1   22    4   13 o  119.328   5.0108   96.537   8.0157  ?   101.064   11.486   92.239   11.192  122.066   7.0151  116.589   7.1569 5.477737 10.02163     ? 
1 1 1   22    4   14 o  106.266   5.4555   75.941   7.7127  ?    83.820   11.863   70.172   10.151  110.933   7.9727  101.600   7.4489 9.332611 10.91100     ? 
1 1 1   22    4   15 o   67.287   6.6870   31.594   5.8760  ?    28.324   9.1352   33.902   7.6743   64.066   10.631   70.507   8.1149 -6.440681 13.37400     ? 
1 1 1   22    4   16 o  134.239   5.3557  121.654   9.5200  ?   128.766   14.857  116.700   12.400  137.410   8.0612  131.069   7.0534 6.340973 10.71135     ? 
1 1 1   22    4   17 o  160.442   6.0792  175.984   13.080  ?   179.657   18.735  172.493   18.268  162.066   8.6186  158.817   8.5758 3.248917 12.15835     ? 
1 1 1   22    4   18 o   72.620   5.9899   36.109   5.8159  ?    39.955   8.3275   32.448   8.1259   76.455   8.1206   68.785   8.8075 7.669365 11.97983     ? 
1 1 1   22    4   19 o   93.428   6.1538   60.016   7.5872  ?    60.439   9.9093   59.416   11.795   94.027   7.8572   92.829   9.4732 1.197632 12.30762     ? 
1 1 1   22    4   20 o   72.478   6.8665   35.946   6.5776  ?    34.606   8.5340   37.907   10.324   70.976   8.9643   73.980   10.404 -3.004036 13.73300     ? 
1 1 1   22    4   21 o   57.228   7.9353   23.427   5.8410  ?    24.212   8.8031   22.811   7.8071   57.950   11.728   56.506   10.692 1.443378 15.87057     ? 
1 1 1   22    4   22 o   74.456   6.6318   37.942   6.5918  ?    42.134   9.9198   34.627   8.8211   78.084   9.4714   70.828   9.2852 7.256187 13.26357     ? 
1 1 1   22    4   23 o  146.364   5.1138  146.700   10.025  ?   137.856   14.172  155.559   14.183  141.856   7.4484  150.871   7.0089 -9.015259 10.22756     ? 
1 1 1   22    4   24 o   72.628   6.8241   36.800   6.6231  ?    36.808   8.9965   36.790   9.7863   72.760   9.2185   72.495   10.064 0.2643127 13.64812     ? 
1 1 1   22    4   25 o   44.966   9.4340   14.964   6.1135  ?    13.873   8.7669   15.996   8.5294   43.547   13.558   46.384   13.122 -2.837517 18.86796     ? 
1 1 1   22    4   26 o  128.545   5.7487  115.005   9.8107  ?   108.559   14.703  120.178   13.172  124.956   8.7726  132.135   7.4319 -7.179146 11.49747     ? 
1 1 1   22    4   27 o   57.080   8.9482   24.208   6.6121  ?    22.082   8.6739   27.157   10.216   54.259   12.213   59.902   13.081 -5.642460 17.89643     ? 
1 1 1   22    4   28 o   36.905   9.2608   9.2619   6.1362  ?    13.229   7.4849   1.1304   10.716   41.993   12.420   31.816   13.741 10.17643 18.52160     ? 
1 1 1   22    4   29 o   35.949   9.7160   7.5170   6.4890  ?    9.2261   9.8635   6.2129   8.6161   38.065   14.279   33.833   13.180 4.232437 19.43208     ? 
1 1 1   22    4   30 o  114.511   6.3845   95.275   9.4006  ?    78.145   14.653  107.258   12.255  104.562   10.448  124.460   7.3411 -19.89826 12.76902     ? 
1 1 1   22    4   31 o   80.958   7.2680   46.885   7.8592  ?    51.504   11.788   43.189   10.545   84.449   10.407   77.468   10.148 6.980148 14.53593     ? 
1 1 1   22    4   32 o   21.166   9.1760 -11.1366   3.8386  ?  -30.2766   6.3565  -0.1499   4.8159  ?   ?    21.166   9.1760      ?      ?     ? 
1 1 1   22    4   33 o   36.460   7.5802   6.9123   5.9014  ?  -15.6532   9.6977   20.183   7.4368   21.233   10.367   51.686   11.061 -30.45323 15.16041     ? 
1 1 1   22    4   34 o   29.305   7.9459   3.1518   5.2496  ?   -8.2067   8.5314   10.073   6.6596   22.244   10.563   36.366   11.873 -14.12220 15.89178     ? 
1 1 1   22    4   35 o   30.015   9.0290   2.9319   6.3958  ?    1.0000   8.9405   4.9569   9.1534   28.283   12.378   31.748   13.148 -3.464540 18.05801     ? 
1 1 1   22    4   36 o   32.588   9.1551   4.0542   6.5870  ?   -4.2083   9.0162   13.512   9.6466   24.780   11.470   40.396   14.273 -15.61568 18.31018     ? 
1 1 1   22    4   37 o   28.923   8.5087   3.9744   5.4571  ?    5.0690   7.9222   2.9861   7.5278   30.113   12.326   27.733   11.733 2.380375 17.01746     ? 
1 1 1   22    4   38 o   52.729   9.1551   23.778   6.4305  ?    22.820   9.2542   24.672   8.9421   51.306   13.328   54.153   12.555 -2.847389 18.31013     ? 
1 1 1   22    4   39 o   29.875   8.8353   5.5804   5.8885  ?    5.7682   8.9799   5.4388   7.7994   30.424   12.840   29.326   12.140 1.097765 17.67066     ? 
1 1 1   22    5    0 o   91.953   7.8327   59.882   9.2247  ?    62.126   12.618   57.306   13.520   94.195   10.301   89.712   11.803 0.000000 0.000000     ? 
1 1 1   22    5    1 o  182.717   5.1153  226.689   12.389  ?   220.819   18.893  231.116   16.410  180.500   7.8037  184.934   6.6155 -4.433990 10.23050     ? 
1 1 1   22    5    2 o   51.809   7.5532   20.608   5.1791  ?    9.3141   7.8889   29.162   6.8660   38.025   12.934   65.593   7.8041 -27.56736 15.10631     ? 
1 1 1   22    5    3 o  117.437   5.3204   92.788   8.3111  ?    98.201   12.733   88.771   10.970  120.342   7.8887  114.532   7.1410 5.810432 10.64073     ? 
1 1 1   22    5    4 o   66.772   6.4335   30.288   5.7038  ?    30.773   8.7347   29.928   7.5312   67.169   9.6952   66.374   8.4594 0.7956390 12.86693     ? 
1 1 1   22    5    5 o  154.026   5.1641  161.175   10.540  ?   157.354   16.103  164.039   13.941  152.299   7.8828  155.753   6.6733 -3.453842 10.32820     ? 
1 1 1   22    5    6 o   84.167   5.8442   48.054   6.5924  ?    46.092   9.1091   50.211   9.5528   82.369   8.2449   85.965   8.2848 -3.596397 11.68832     ? 
1 1 1   22    5    7 o   85.552   5.9876   51.105   6.6661  ?    42.702   10.202   57.365   8.8060   79.079   9.6181   92.026   7.1341 -12.94756 11.97517     ? 
1 1 1   22    5    8 f  208.756   4.7822  295.074   13.385  ?   288.250   19.024  301.764   18.837  206.333   6.8739  211.178   6.6503 -4.845322 9.564377     ? 
1 1 1   22    5    9 o   67.165   6.1178   30.728   5.5051  ?    30.679   7.9737   30.772   7.6099   67.089   8.8611   67.241   8.4376 -0.1523132 12.23569     ? 
1 1 1   22    5   10 f   51.000   7.4584   18.428   4.9289  ?    19.680   7.1868   17.316   6.7726   52.667   10.541   49.334   10.554 3.333099 14.91675     ? 
1 1 1   22    5   11 o   88.621   5.7147   53.358   6.7868  ?    51.879   9.3603   54.997   9.8547   87.342   7.9899   89.900   8.1725 -2.558342 11.42933     ? 
1 1 1   22    5   12 o   27.181   7.3495   1.8524   4.1963  ?   -3.8550   5.9935   7.3405   5.8772   20.917   9.5603   33.444   11.165 -12.52683 14.69897     ? 
1 1 1   22    5   13 o  162.316   5.1934  179.900   11.156  ?   173.145   17.050  184.955   14.751  159.451   7.9722  165.180   6.6580 -5.728973 10.38676     ? 
1 1 1   22    5   14 o  142.688   5.5352  138.709   10.589  ?   136.835   15.126  140.511   14.829  141.705   7.9582  143.670   7.6954 -1.964722 11.07031     ? 
1 1 1   22    5   15 o   29.750   7.5915   4.2860   4.0861  ?    8.5447   6.0770   0.7717   5.5204   35.395   11.323   24.105   10.114 11.29001 15.18297     ? 
1 1 1   22    5   16 o   27.056   7.5986   2.6758   4.1180  ?    4.0719   6.1451   1.5379   5.5481   29.093   11.187   25.018   10.286 4.074230 15.19718     ? 
1 1 1   22    5   17 o  107.562   5.6237   78.905   7.9700  ?    79.291   12.505   78.641   10.343  107.608   8.6638  107.515   7.1722 0.9316254E-01 11.24736     ? 
1 1 1   22    5   18 o  123.466   5.4403  103.902   8.8900  ?   105.292   13.769  102.909   11.642  123.998   8.2789  122.934   7.0602 1.063995 10.88055     ? 
1 1 1   22    5   19 o   63.479   6.6217   27.811   5.6099  ?    24.497   7.8785   31.218   7.9900   59.544   9.8646   67.414   8.8363 -7.869617 13.24348     ? 
1 1 1   22    5   20 f   63.045   7.7003   27.863   6.2282  ?    27.309   8.0143   28.708   9.8963   62.975   9.4880   63.115   12.131 -0.1399612 15.40059     ? 
1 1 1   22    5   21 o   73.871   7.4510   40.013   6.8218  ?    46.647   8.9412   30.771   10.553   82.557   8.0746   65.186   12.525 17.37085 14.90198     ? 
1 1 1   22    5   22 o  104.816   5.8714   76.106   8.1434  ?    71.420   12.341   79.721   10.838  101.696   9.0472  107.936   7.4861 -6.239594 11.74282     ? 
1 1 1   22    5   23 o   38.226   8.3489   8.9468   5.1226  ?    2.8600   6.7763   17.064   7.8253   28.343   11.475   48.108   12.130 -19.76497 16.69777     ? 
1 1 1   22    5   24 o   40.451   8.7731   11.815   5.2639  ?    13.843   7.4050   9.7427   7.4842   43.362   12.212   37.539   12.599 5.823357 17.54617     ? 
1 1 1   22    5   25 o   53.991   8.1690   21.407   5.7376  ?    20.913   8.0837   21.909   8.1449   53.323   11.630   54.659   11.475 -1.336620 16.33809     ? 
1 1 1   22    5   26 o  101.983   6.5325   72.555   8.9217  ?    67.733   12.251   78.001   13.019   98.364   9.2855  105.602   9.1911 -7.237717 13.06506     ? 
1 1 1   22    5   27 o   44.773   10.046   15.227   6.7312  ?    16.176   8.5971   13.724   10.821   46.124   13.217   43.422   15.133 2.702354 20.09201     ? 
1 1 1   22    5   28 o   72.158   7.9555   39.764   7.0485  ?    53.649   9.7736   24.715   10.175   87.647   8.3137   56.668   13.566 30.97861 15.91099     ? 
1 1 1   22    5   29 o   65.803   9.4728   32.272   7.9372  ?    36.352   12.693   29.651   10.171   68.761   14.231   62.844   12.507 5.916790 18.94558     ? 
1 1 1   22    5   30 o   81.158   7.3466   47.631   7.8850  ?    39.355   11.217   55.716   11.086   73.612   11.361   88.705   9.3178 -15.09335 14.69313     ? 
1 1 1   22    5   31 o   38.003   8.8879   6.5884   6.0999  ?    20.817   9.7494  -2.5648   7.8195   51.292   13.848   24.714   11.146 26.57784 17.77588     ? 
1 1 1   22    5   32 o   23.469   7.4801  -2.3941   4.9759  ?   -1.8657   6.9762  -2.9412   7.0994   23.761   10.637   23.177   10.520 0.5840740 14.96015     ? 
1 1 1   22    5   33 o   31.082   8.7241   5.0415   5.4449  ?    3.9348   7.8678   6.0586   7.5429   30.130   12.303   32.034   12.373 -1.903957 17.44823     ? 
1 1 1   22    5   34 o   29.588   9.0045  -0.1034   6.3437  ?    8.3686   10.721  -4.6676   7.8692   36.181   14.509   22.994   10.668 13.18715 18.00909     ? 
1 1 1   22    5   35 o  106.887   6.4577   84.398   9.1118  ?    75.887   13.629   91.277   12.253  101.021   10.058  112.752   8.1018 -11.73100 12.91544     ? 
1 1 1   22    5   36 o   49.847   10.366   21.943   7.3678  ?    21.536   9.9158   22.443   11.009   49.725   14.176   49.969   15.127 -0.2436790 20.73169     ? 
1 1 1   22    5   37 o   52.972   9.1512   23.580   6.4602  ?    26.163   9.3009   21.173   8.9797   56.103   12.661   49.841   13.217 6.262444 18.30234     ? 
1 1 1   22    5   38 o   23.209   7.4560  -1.6249   5.0608  ?   -0.3846   7.3114  -2.7657   7.0121   24.276   10.877   22.142   10.201 2.134369 14.91196     ? 
1 1 1   22    6    0 o  137.553   6.8979  129.849   12.574  ?   128.261   17.492  131.548   18.089  136.704   9.6503  138.402   9.8589 0.000000 0.000000     ? 
1 1 1   22    6    1 o  174.944   4.7743  206.954   11.201  ?   210.222   16.010  203.820   15.678  176.293   6.7705  173.596   6.7331 2.696686 9.548524     ? 
1 1 1   22    6    2 o   82.198   5.6415   45.751   6.1783  ?    53.376   8.9805   38.899   8.5131   88.737   7.5452   75.659   8.3889 13.07849 11.28290     ? 
1 1 1   22    6    3 o  187.189   4.7808  236.963   12.001  ?   241.470   17.169  232.656   16.782  188.925   6.7753  185.452   6.7468 3.473267 9.561579     ? 
1 1 1   22    6    4 o  142.619   4.8887  137.971   9.3308  ?   129.582   13.341  146.003   13.055  138.312   7.1914  146.925   6.6244 -8.613007 9.777497     ? 
1 1 1   22    6    5 o   58.066   6.9834   24.115   5.1620  ?    18.362   7.5898   29.067   7.0415   50.713   11.431   65.419   8.0248 -14.70573 13.96685     ? 
1 1 1   22    6    6 o  146.832   4.8428  146.015   9.5310  ?   144.264   13.686  147.663   13.281  145.948   6.9911  147.716   6.7032 -1.767853 9.685510     ? 
1 1 1   22    6    7 o  157.490   5.1578  168.226   10.768  ?   167.778   16.521  168.558   14.198  157.175   7.8368  157.804   6.7079 -0.6291046 10.31559     ? 
1 1 1   22    6    8 o  151.262   4.8384  155.028   9.8111  ?   152.489   14.039  157.452   13.717  150.022   6.9768  152.503   6.7057 -2.480637 9.676869     ? 
1 1 1   22    6    9 o  138.607   4.8961  130.232   9.0954  ?   128.525   13.075  131.833   12.661  137.695   7.0793  139.520   6.7655 -1.825485 9.792282     ? 
1 1 1   22    6   10 o  191.772   5.1297  249.895   13.108  ?   252.980   17.625  246.077   19.609  193.233   6.8002  190.311   7.6820 2.921265 10.25938     ? 
1 1 1   22    6   11 o  149.088   4.8580  150.724   9.7064  ?   149.866   13.994  151.519   13.475  148.644   7.0189  149.532   6.7182 -0.8881531 9.715930     ? 
1 1 1   22    6   12 o  191.027   4.7794  247.572   12.239  ?   242.665   17.482  252.288   17.141  189.129   6.8915  192.926   6.6240 -3.797516 9.558803     ? 
1 1 1   22    6   13 o   84.651   5.5218   48.662   6.2393  ?    55.668   9.0735   42.378   8.5935   90.468   7.4774   78.834   8.1271 11.63464 11.04362     ? 
1 1 1   22    6   14 o   24.049   7.1762  -0.0711   3.9698  ?    2.7471   6.1858  -2.0447   5.1764   27.550   11.030   20.547   9.1827 7.002901 14.35247     ? 
1 1 1   22    6   15 o   51.443   7.1962   18.452   4.8628  ?    22.665   7.1405   14.808   6.6407   57.491   9.2599   45.395   11.018 12.09600 14.39232     ? 
1 1 1   22    6   16 o   35.333   8.2833   8.1951   4.6316  ?    6.1760   6.4431   10.354   6.6627   32.222   11.633   38.444   11.795 -6.222469 16.56669     ? 
1 1 1   22    6   17 o  114.037   5.1476   88.917   7.8446  ?    81.828   11.236   95.658   10.957  109.494   7.6508  118.581   6.8888 -9.087173 10.29522     ? 
1 1 1   22    6   18 o   99.560   6.2570   66.009   7.9517  ?    74.946   13.865   61.630   9.7065  104.117   9.9285   95.003   7.6173 9.114784 12.51396     ? 
1 1 1   22    6   19 o   50.388   9.4182   17.097   6.1576  ?    23.786   10.934   13.990   7.4516   56.767   14.352   44.010   12.200 12.75714 18.83644     ? 
1 1 1   22    6   20 o  117.964   5.2285   94.875   8.2706  ?    97.863   11.751   91.942   11.643  119.826   7.3112  116.102   7.4763 3.724449 10.45705     ? 
1 1 1   22    6   21 o   74.064   6.8265   36.966   6.6913  ?    31.120   8.6860   45.500   10.494   67.050   9.6582   81.077   9.6502 -14.02741 13.65304     ? 
1 1 1   22    6   22 o  125.390   5.2460  107.711   8.8228  ?   107.330   12.435  108.097   12.521  125.171   7.4063  125.608   7.4317 -0.4370880 10.49203     ? 
1 1 1   22    6   23 o  119.143   5.8594  100.354   9.1209  ?   114.267   12.229   82.909   13.693  129.145   7.0595  109.140   9.3539 20.00583 11.71884     ? 
1 1 1   22    6   24 o   64.752   7.2753   29.857   6.1531  ?    32.767   8.6971   26.941   8.7064   68.555   9.4583   60.949   11.057 7.605671 14.55057     ? 
1 1 1   22    6   25 o   63.033   7.8721   28.358   6.4377  ?    27.090   8.4327   30.129   9.9668   62.067   10.129   63.999   12.053 -1.932255 15.74415     ? 
1 1 1   22    6   26 o   85.877   7.0209   52.130   8.0801  ?    49.533   11.385   54.766   11.469   83.623   10.151   88.132   9.7023 -4.509239 14.04171     ? 
1 1 1   22    6   27 o  102.331   6.3923   73.720   8.6305  ?    73.093   13.413   74.164   11.274  101.515   9.8510  103.147   8.1490 -1.631332 12.78469     ? 
1 1 1   22    6   28 o   64.715   9.2258   30.382   7.5460  ?    38.217   12.477   25.863   9.4751   70.849   13.625   58.582   12.443 12.26689 18.45151     ? 
1 1 1   22    6   29 o   80.399   7.8218   45.303   8.0487  ?    50.544   13.867   42.640   9.8841   83.098   12.441   77.700   9.4840 5.397942 15.64359     ? 
1 1 1   22    6   30 o   38.480   9.7116   10.459   6.3891  ?    8.3371   9.4320   12.259   8.6851   36.424   13.894   40.536   13.573 -4.112198 19.42316     ? 
1 1 1   22    6   31 o   64.609   9.6794   32.513   8.1343  ?    27.218   11.124   38.598   11.925   58.425   14.309   70.792   13.039 -12.36763 19.35883     ? 
1 1 1   22    6   32 o   27.064   8.9499  -6.5906   7.4989  ?   -7.6457   13.401  -6.1096   9.0483   29.665   13.816   24.463   11.380 5.201200 17.89986     ? 
1 1 1   22    6   33 o   47.756   9.7399   13.293   6.9998  ?    34.638   12.652   3.8782   8.4030   64.983   14.841   30.530   12.617 34.45358 19.47973     ? 
1 1 1   22    6   34 o   46.687   9.1304   18.635   6.9532  ?    4.8835   10.759   28.497   9.1116   33.131   14.022   60.244   11.698 -27.11343 18.26089     ? 
1 1 1   22    6   35 o   24.668   7.5733  -3.0277   5.3538  ?  -13.7022   8.0029   5.6191   7.2029   18.824   9.2384   30.512   12.003 -11.68792 15.14660     ? 
1 1 1   22    6   36 o   47.376   10.139   20.208   7.1728  ?    23.556   9.5696   15.914   10.836   52.394   13.525   42.357   15.110 10.03755 20.27859     ? 
1 1 1   22    6   37 o   52.241   9.7882   23.681   6.9110  ?    23.207   9.0655   24.337   10.679   52.383   12.971   52.100   14.662 0.2827950 19.57632     ? 
1 1 1   22    6   38 o   29.113   8.3567   4.6915   5.4562  ?   -0.9887   8.2214   9.1623   7.2939   24.810   11.284   33.416   12.329 -8.606087 16.71348     ? 
1 1 1   22    7    0 o  100.156   9.0375   68.801   11.019  ?    63.335   13.425   80.089   19.292   94.817   10.934  105.494   14.393 0.000000 0.000000     ? 
1 1 1   22    7    1 o   85.937   5.4668   50.008   6.2901  ?    54.422   9.1167   45.997   8.6897   89.566   7.5887   82.307   7.8713 7.259438 10.93367     ? 
1 1 1   22    7    2 f  123.259   4.9804  102.825   8.2279  ?   104.999   11.911  100.841   11.379  124.488   7.1333  122.029   6.9523 2.458778 9.960869     ? 
1 1 1   22    7    3 f   68.478   6.3800   31.933   5.8562  ?    30.454   8.1393   33.521   8.4324   66.828   9.0804   70.127   8.9648 -3.299149 12.76009     ? 
1 1 1   22    7    4 o   81.563   5.7901   44.920   6.2368  ?    56.799   9.2346   34.958   8.4568   91.497   7.5246   71.629   8.8023 19.86819 11.58018     ? 
1 1 1   22    7    5 o  265.779   4.8649  478.332   17.340  ?   483.299   24.769  473.557   24.285  267.120   6.9132  264.439   6.8467 2.680786 9.729800     ? 
1 1 1   22    7    6 o  213.923   4.7802  310.177   13.702  ?   298.203   19.538  321.766   19.222  209.800   6.9431  218.046   6.5723 -8.245590 9.560394     ? 
1 1 1   22    7    7 o  122.102   5.4181  103.121   8.6724  ?    90.349   13.237  112.727   11.479  115.163   8.5694  129.040   6.6322 -13.87667 10.83614     ? 
1 1 1   22    7    8 o  128.673   4.9473  112.183   8.5339  ?   113.669   12.304  110.804   11.847  129.477   7.0847  127.869   6.9073 1.607628 9.894636     ? 
1 1 1   22    7    9 o  148.365   4.8616  149.407   9.6605  ?   144.034   13.870  154.469   13.463  145.719   7.0965  151.010   6.6467 -5.291092 9.723125     ? 
1 1 1   22    7   10 o   79.418   12.133   46.798   12.480  ?    47.559   16.703   45.837   18.777   80.585   16.017   78.251   18.229 2.333580 24.26603     ? 
1 1 1   22    7   11 o   98.830   5.2172   66.561   6.8965  ?    63.040   9.9491   69.818   9.5683   96.248   7.7067  101.412   7.0343 -5.164772 10.43431     ? 
1 1 1   22    7   12 o  104.559   5.1418   74.496   7.1910  ?    70.899   10.396   77.796   9.9576  102.070   7.5933  107.048   6.9351 -4.977982 10.28368     ? 
1 1 1   22    7   13 o  137.789   5.2254  128.687   9.6221  ?   124.226   12.976  134.136   14.342  135.206   7.1553  140.372   7.6171 -5.167023 10.45077     ? 
1 1 1   22    7   14 o  148.444   4.8567  149.803   9.6574  ?   144.081   13.829  155.251   13.492  145.617   7.0804  151.272   6.6497 -5.655334 9.713451     ? 
1 1 1   22    7   15 o  151.774   4.8406  156.463   9.8511  ?   157.195   14.124  155.770   13.747  152.097   6.9233  151.450   6.7672 0.6469879 9.681248     ? 
1 1 1   22    7   16 o   35.661   7.8024   8.7284   4.3695  ?    4.2442   6.4939   12.438   5.9067   29.737   11.482   41.586   10.568 -11.84894 15.60474     ? 
1 1 1   22    7   17 o   51.715   7.4190   18.712   5.0548  ?    23.212   7.4866   14.942   6.8526   57.995   9.6243   45.435   11.293 12.56034 14.83807     ? 
1 1 1   22    7   18 o  113.597   5.5049   87.701   8.2770  ?    90.699   12.877   85.590   10.805  115.093   8.3414  112.101   7.1859 2.991249 11.00979     ? 
1 1 1   22    7   19 o  127.873   8.0874  102.207   9.8605  ?   131.993   26.924   97.593   10.597  135.896   14.771  119.850   6.5919 16.04588 16.17486     ? 
1 1 1   22    7   20 o   77.590   9.0971   49.578   7.8309  ?    29.882   14.117   58.333   9.4116   62.802   16.533   92.379   7.5957 -29.57705 18.19415     ? 
1 1 1   22    7   21 o   54.703   8.4883   22.175   6.0020  ?    19.899   9.2570   23.826   7.8837   51.814   13.264   57.591   10.596 -5.776993 16.97663     ? 
1 1 1   22    7   22 o   57.415   9.7133   24.755   7.3589  ?    24.183   10.960   25.225   9.9303   56.570   14.405   58.261   13.034 -1.690598 19.42650     ? 
1 1 1   22    7   23 o  168.905   6.4966  199.654   14.459  ?   205.546   18.956  191.457   22.360  172.526   8.1915  165.284   10.086 7.242340 12.99325     ? 
1 1 1   22    7   24 o   63.513   7.8142   28.748   6.4735  ?    27.419   8.6058   30.481   9.8244   62.455   10.273   64.570   11.778 -2.114754 15.62835     ? 
1 1 1   22    7   25 o   84.959   6.5118   50.259   7.3552  ?    48.545   9.7113   52.564   11.264   83.471   8.6739   86.446   9.7147 -2.975464 13.02355     ? 
1 1 1   22    7   26 o   45.763   9.5867   14.101   6.1542  ?    23.069   10.705   9.6733   7.5214   54.453   14.426   37.073   12.629 17.37986 19.17338     ? 
1 1 1   22    7   27 f   56.430   8.6938   24.385   6.3293  ?    21.635   9.8056   26.348   8.2868   52.929   13.704   59.930   10.702 -7.000874 17.38764     ? 
1 1 1   22    7   28 o   28.593   7.6151   0.2756   4.7092  ?   -7.5046   6.2132   10.778   7.2189   18.706   8.9199   38.481   12.345 -19.77566 15.23021     ? 
1 1 1   22    7   29 o   52.055   9.1098   20.786   6.3372  ?    18.948   8.8697   22.703   9.0576   49.580   13.130   54.530   12.632 -4.949440 18.21962     ? 
1 1 1   22    7   30 o   92.547   6.5115   60.664   8.0375  ?    63.961   12.136   58.088   10.727   94.561   9.5687   90.533   8.8339 4.027573 13.02298     ? 
1 1 1   22    7   31 o   26.860   8.0630   0.6145   5.2798  ?   -4.0048   7.7918   4.5362   7.1794   23.665   10.847   30.056   11.932 -6.390825 16.12597     ? 
1 1 1   22    7   32 o   26.455   8.1909  -0.2004   5.5543  ?    0.8654   7.6424  -1.3937   8.0863   27.016   11.636   25.894   11.531 1.121635 16.38183     ? 
1 1 1   22    7   33 o   23.922   7.2561  -5.5919   4.8150  ?  -14.9076   6.3677   6.8470   7.3581   15.510   7.7228   32.335   12.287 -16.82447 14.51225     ? 
1 1 1   22    7   34 o   29.257   8.3805   4.3592   5.1081  ?    4.0662   7.0380   4.6854   7.4253   28.720   11.671   29.794   12.030 -1.074005 16.76092     ? 
1 1 1   22    7   35 o   39.944   10.223   12.804   7.3997  ?    18.206   10.228   6.8727   10.719   45.635   14.700   34.254   14.211 11.38197 20.44586     ? 
1 1 1   22    7   36 o   39.565   9.2504   13.258   7.1504  ?    21.327   8.5999  -4.8140   12.870   50.400   12.721   28.729   13.434 21.67105 18.50079     ? 
1 1 1   22    7   37 o   24.604   8.1217  -3.7158   6.2954  ?   -1.8515   7.5518  -7.9626   11.398   23.715   10.797   25.493   12.135 -1.777508 16.24340     ? 
1 1 1   22    7   38 o   28.020   8.5346   2.8358   6.0833  ?    7.2417   8.2193  -2.5013   9.0462   31.331   12.655   24.710   11.455 6.621910 17.06920     ? 
1 1 1   22    8    0 o   38.501   12.586   13.133   6.4081  ?    11.156   7.3902   19.125   12.864   33.531   15.213   43.472   20.054 0.000000 0.000000     ? 
1 1 1   22    8    1 o   81.656   5.9181   45.565   6.4510  ?    47.934   8.8599   42.893   9.4112   83.994   7.8643   79.319   8.8459 4.675102 11.83624     ? 
1 1 1   22    8    2 f   42.169   8.1763   12.612   4.7794  ?    11.065   6.6590   14.255   6.8638   39.689   11.708   44.649   11.417 -4.959888 16.35266     ? 
1 1 1   22    8    3 o  164.153   5.1762  183.726   11.302  ?   191.358   15.238  174.392   16.852  168.100   6.7582  160.207   7.8422 7.892838 10.35246     ? 
1 1 1   22    8    4 o  232.755   5.1926  369.446   16.065  ?   383.818   21.589  351.611   24.049  238.058   6.7612  227.453   7.8828 10.60565 10.38519     ? 
1 1 1   22    8    5 o  183.023   5.1234  226.993   12.519  ?   224.813   16.877  229.662   18.668  182.141   6.9081  183.905   7.5679 -1.763748 10.24677     ? 
1 1 1   22    8    6 o  156.157   5.1418  164.842   10.735  ?   158.165   14.504  172.933   15.964  152.719   7.0805  159.594   7.4578 -6.874390 10.28354     ? 
1 1 1   22    8    7 o   89.955   5.9742   55.150   7.2008  ?    55.248   10.426   55.059   9.9570   89.999   8.6369   89.910   8.2565 0.8921051E-01 11.94847     ? 
1 1 1   22    8    8 o   80.855   5.8964   44.452   6.3842  ?    41.115   8.8037   48.153   9.2717   77.645   8.4533   84.066   8.2227 -6.420860 11.79284     ? 
1 1 1   22    8    9 o   48.653   8.3544   16.529   5.4817  ?    23.162   8.3028   11.403   7.2986   56.965   11.266   40.342   12.340 16.62299 16.70879     ? 
1 1 1   22    8   10 o   67.041   7.2772   31.907   6.2462  ?    27.734   9.4078   35.197   8.3529   62.319   11.684   71.763   8.6778 -9.444908 14.55431     ? 
1 1 1   22    8   11 o   60.030   7.5429   27.453   5.5387  ?    18.027   8.8394   33.545   7.1068   49.850   13.062   70.210   7.5466 -20.35938 15.08573     ? 
1 1 1   22    8   12 f   40.067   7.6897   12.127   4.6261  ?    4.1652   7.5400   16.933   5.8582   31.189   12.277   48.945   9.2627 -17.75571 15.37934     ? 
1 1 1   22    8   13 o   53.413   8.0281   20.099   5.4685  ?    22.405   8.7990   18.647   6.9803   55.722   12.118   51.104   10.534 4.618286 16.05622     ? 
1 1 1   22    8   14 o   31.310   8.1374   5.6391   4.4669  ?    3.6988   7.3438   6.7785   5.6276   30.357   12.063   32.262   10.925 -1.904701 16.27481     ? 
1 1 1   22    8   15 o   58.872   6.5349   23.788   5.1475  ?    24.676   7.6009   23.036   6.9960   59.847   9.4689   57.896   9.0089 1.950367 13.06983     ? 
1 1 1   22    8   16 o  111.161   5.1209   83.930   7.6195  ?    91.622   11.132   77.151   10.451  115.956   7.1575  106.366   7.3256 9.590439 10.24177     ? 
1 1 1   22    8   17 o   77.133   5.8648   40.884   6.0371  ?    38.756   8.8435   42.741   8.2618   75.153   8.7731   79.113   7.7857 -3.960335 11.72963     ? 
1 1 1   22    8   18 o   64.132   6.5437   29.317   5.3376  ?    23.070   7.8076   34.797   7.3135   56.856   10.629   71.408   7.6358 -14.55291 13.08736     ? 
1 1 1   22    8   19 o   23.846   6.9684   0.3920   3.9422  ?   -6.1730   6.5902   4.0500   4.9194   20.508   9.5968   27.185   10.106 -6.677393 13.93690     ? 
1 1 1   22    8   20 o   62.542   8.0404   29.819   6.2735  ?    19.995   9.6990   36.885   8.2261   51.874   13.726   73.211   8.3771 -21.33631 16.08072     ? 
1 1 1   22    8   21 o   33.522   8.5078   7.0369   4.8633  ?    7.2647   7.0005   6.8244   6.7613   33.927   12.140   33.117   11.922 0.8097878 17.01556     ? 
1 1 1   22    8   22 f  118.691   5.8843   98.335   9.2099  ?   103.732   12.190   91.156   14.059  122.895   7.3949  114.488   9.1551 8.406593 11.76866     ? 
1 1 1   22    8   23 o   66.232   10.098   24.338   7.1863  ?    18.610   7.8938   52.062   17.367   50.177   11.908   82.287   16.312 -32.11009 20.19576     ? 
1 1 1   22    8   24 o   37.623   8.1981   9.5712   5.1771  ?    16.345   7.0441   1.6147   7.6345   47.016   11.308   28.230   11.872 18.78613 16.39613     ? 
1 1 1   22    8   25 o   42.223   8.7089   13.642   5.7783  ?    5.0055   9.0894   19.499   7.4855   33.178   13.340   51.268   11.199 -18.08960 17.41772     ? 
1 1 1   22    8   26 o   61.226   9.6683   28.257   7.5576  ?    31.335   12.342   26.410   9.5598   63.278   14.804   59.173   12.440 4.105450 19.33656     ? 
1 1 1   22    8   27 o   19.916   6.6659  -7.4916   4.7999  ?   -4.3660   6.3138 -11.7717   7.3884   20.869   9.6377   18.963   9.2115 1.906353 13.33184     ? 
1 1 1   22    8   28 o   26.497   8.0305   0.4522   5.1650  ?    2.5120   6.9916  -2.0224   7.6632   27.940   11.524   25.054   11.187 2.885841 16.06097     ? 
1 1 1   22    8   29 o   66.261   8.9993   32.590   7.5901  ?    28.171   9.7317   39.452   12.127   60.788   12.357   71.734   13.087 -10.94613 17.99856     ? 
1 1 1   22    8   30 o   20.176   6.7616  -6.9482   4.8442  ?   -4.5956   6.0993 -10.9673   7.9722   20.116   9.3532   20.236   9.7672 -0.1199532 13.52330     ? 
1 1 1   22    8   31 o   35.147   9.6645   7.0014   6.9180  ?    11.433   8.7158  -0.5443   11.373   39.294   13.588   30.999   13.747 8.294865 19.32906     ? 
1 1 1   22    8   32 o   27.947   8.1591   1.3292   5.3614  ?   -4.7886   7.6673   7.1824   7.4998   22.776   10.554   33.117   12.445 -10.34105 16.31817     ? 
1 1 1   22    8   33 o   36.599   9.3220   10.187   5.8969  ?    11.697   7.9900   8.3821   8.7391   38.431   13.017   34.767   13.347 3.663582 18.64401     ? 
1 1 1   22    8   34 o   26.708   8.2597   0.1467   5.6628  ?   -2.6084   7.6839   3.4219   8.3779   23.887   10.882   29.530   12.429 -5.642756 16.51934     ? 
1 1 1   22    8   35 o   47.201   10.205   19.567   7.0112  ?    21.637   10.686   18.003   9.2908   48.972   14.921   45.429   13.927 3.543144 20.41056     ? 
1 1 1   22    8   36 o   30.705   8.7098   4.6526   5.6304  ?    10.255   8.5325   0.3316   7.4935   35.990   13.324   25.420   11.221 10.57049 17.41954     ? 
1 1 1   22    8   37 o   35.472   9.5094   10.645   6.2335  ?    11.294   8.6065   9.9300   9.0405   36.183   13.384   34.762   13.512 1.420601 19.01886     ? 
1 1 1   22    9    0 o  141.195   8.1355  136.008   15.290  ?   136.008   15.290   0.0000   0.0000  141.195   8.1355  141.195   8.1355 0.000000 0.000000     ? 
1 1 1   22    9    1 o  158.386   6.2176  172.892   12.964  ?   181.496   17.054  161.111   19.955  163.397   7.7812  153.376   9.6998 10.02040 12.43518     ? 
1 1 1   22    9    2 o  157.324   5.5926  168.288   11.799  ?   173.593   16.844  163.179   16.532  159.771   7.8600  154.878   7.9581 4.893326 11.18526     ? 
1 1 1   22    9    3 o  247.231   5.5868  415.726   18.525  ?   420.582   26.389  411.008   26.012  248.649   7.9125  245.813   7.8893 2.836288 11.17355     ? 
1 1 1   22    9    4 o   79.704   6.1236   43.280   6.4164  ?    43.683   10.148   43.012   8.2818   79.879   9.4718   79.530   7.7637 0.3491287 12.24711     ? 
1 1 1   22    9    5 o  125.402   5.3274  106.535   8.8160  ?   108.841   13.822  104.954   11.447  126.399   8.1527  124.405   6.8599 1.994301 10.65480     ? 
1 1 1   22    9    6 o   45.257   7.6791   14.190   4.7026  ?    20.635   7.1182   9.1993   6.2642   53.958   10.209   36.556   11.474 17.40226 15.35818     ? 
1 1 1   22    9    7 o   61.312   7.3804   27.039   5.7653  ?    20.606   8.4471   32.650   7.8884   53.472   12.064   69.153   8.5047 -15.68102 14.76079     ? 
1 1 1   22    9    8 o  102.241   5.2017   70.823   7.1002  ?    80.957   10.351   61.817   9.7579  109.178   7.0682   95.304   7.6335 13.87450 10.40336     ? 
1 1 1   22    9    9 o  118.665   5.0238   95.487   7.9884  ?   100.967   11.580   90.511   11.034  121.912   7.0819  115.417   7.1276 6.494812 10.04763     ? 
1 1 1   22    9   10 o  172.874   5.1085  202.024   11.797  ?   191.487   15.838  215.154   17.680  167.900   7.0327  177.849   7.4113 -9.949356 10.21698     ? 
1 1 1   22    9   11 o  153.071   5.1574  158.525   10.549  ?   150.466   14.193  168.473   15.768  148.798   7.1113  157.343   7.4715 -8.544754 10.31473     ? 
1 1 1   22    9   12 o  124.953   5.2835  105.764   8.8316  ?    98.605   11.976  114.299   13.076  120.355   7.4184  129.551   7.5253 -9.196098 10.56700     ? 
1 1 1   22    9   13 o   76.171   6.0676   39.910   6.1722  ?    42.823   8.5763   36.779   8.8899   79.158   8.0776   73.185   9.0563 5.973717 12.13521     ? 
1 1 1   22    9   14 o  120.429   5.3527   98.941   8.6203  ?    98.288   11.730   99.708   12.711  120.075   7.2831  120.783   7.8460 -0.7074432 10.70530     ? 
1 1 1   22    9   15 o  116.871   5.0966   93.064   7.9843  ?    93.688   11.515   92.486   11.081  117.218   7.3238  116.524   7.0897 0.6941681 10.19325     ? 
1 1 1   22    9   16 o   45.615   7.7976   14.868   4.7311  ?    17.699   6.9764   12.457   6.4376   49.619   10.790   41.611   11.260 8.008305 15.59523     ? 
1 1 1   22    9   17 o   58.968   7.1705   24.557   5.5057  ?    26.664   7.6043   22.235   7.9819   62.277   9.1034   55.659   11.081 6.618469 14.34101     ? 
1 1 1   22    9   18 o  135.749   5.3086  125.060   9.6297  ?   116.117   12.953  136.108   14.398  130.395   7.4063  141.104   7.6073 -10.70932 10.61715     ? 
1 1 1   22    9   19 o   57.695   7.8241   26.151   5.7194  ?    13.591   8.7492   35.522   7.5577   43.431   13.548   71.959   7.8304 -28.52784 15.64830     ? 
1 1 1   22    9   20 o   68.771   6.8009   32.669   6.2340  ?    30.666   8.2771   35.294   9.4767   66.441   9.2879   71.101   9.9371 -4.659470 13.60183     ? 
1 1 1   22    9   21 o   66.559   8.1191   32.914   6.8367  ?    22.371   9.8180   42.840   9.5258   54.597   13.486   78.521   9.0446 -23.92415 16.23824     ? 
1 1 1   22    9   22 o   62.934   7.7330   28.210   6.3374  ?    27.249   8.4071   29.475   9.6445   62.350   10.053   63.518   11.753 -1.167755 15.46603     ? 
1 1 1   22    9   23 o   34.432   9.4732   5.9732   5.8604  ?    5.2243   6.9939   7.7386   10.738   31.185   11.948   37.679   14.704 -6.493181 18.94632     ? 
1 1 1   22    9   24 o  148.836   8.6058  160.035   15.003  ?   159.370   17.468  161.907   29.294  151.068   8.6208  146.604   14.897 4.463974 17.21168     ? 
1 1 1   22    9   25 f   29.831   8.6961   2.9134   5.6518  ?    1.4210   7.9178   4.4637   8.0701   28.278   12.002   31.385   12.587 -3.106754 17.39213     ? 
1 1 1   22    9   26 f   63.037   7.7933   28.865   6.3534  ?    22.324   8.7065   36.315   9.2922   54.431   12.224   71.644   9.6698 -17.21271 15.58653     ? 
1 1 1   22    9   27 o   54.399   7.9120   21.911   5.6676  ?    17.966   8.1597   25.588   7.8780   48.691   12.446   60.108   9.7715 -11.41705 15.82397     ? 
1 1 1   22    9   28 o   54.441   8.7344   23.553   6.5446  ?    13.499   9.8202   31.587   8.7782   42.400   14.431   66.483   9.8440 -24.08317 17.46877     ? 
1 1 1   22    9   29 o   53.588   8.5625   22.234   6.4479  ?    11.330   9.1309   33.080   9.1065   39.399   13.890   67.776   10.017 -28.37788 17.12507     ? 
1 1 1   22    9   30 o   42.549   9.1844   13.906   5.9412  ?    9.2453   8.5499   18.259   8.2619   36.618   13.373   48.479   12.593 -11.86169 18.36883     ? 
1 1 1   22    9   31 o   25.644   7.8274  -0.3228   5.0549  ?    3.5883   7.2874  -3.9498   7.0177   29.041   11.847   22.248   10.233 6.792580 15.65484     ? 
1 1 1   22    9   32 o   53.499   9.5273   24.670   6.9203  ?    18.094   11.284   28.634   8.7611   46.032   15.470   60.966   11.124 -14.93390 19.05450     ? 
1 1 1   22    9   33 o   33.225   9.1500   7.2107   5.9210  ?    4.3465   9.5431   9.0034   7.5499   31.590   13.279   34.860   12.592 -3.269327 18.29990     ? 
1 1 1   22    9   34 o   35.284   9.2392   8.2060   6.3177  ?    15.400   8.9929   1.1960   8.8773   42.544   13.792   28.024   12.298 14.52044 18.47843     ? 
1 1 1   22    9   35 o   38.214   9.9042   11.912   7.3172  ?    2.3873   12.128   17.364   9.1751   31.804   14.146   44.625   13.866 -12.82066 19.80846     ? 
1 1 1   22    9   36 o   40.480   10.132   13.908   6.7908  ?    18.719   10.824   10.785   8.7207   44.735   15.151   36.225   13.458 8.510269 20.26494     ? 
1 1 1   22    9   37 o   24.584   7.5924  -3.0143   5.6727  ?  -17.6088   8.8336   7.2284   7.4003   18.247   9.0871   30.922   12.166 -12.67572 15.18489     ? 
1 1 1   22   10    0 o   49.494   10.679   25.472   7.3499  ?    32.913   8.8187   8.5446   13.301   67.332   10.534   31.656   18.579 0.000000 0.000000     ? 
1 1 1   22   10    1 o  115.006   5.4772   90.312   8.3693  ?    92.279   11.172   87.796   12.634  116.564   7.1457  113.449   8.3028 3.115501 10.95436     ? 
1 1 1   22   10    2 o   47.420   8.2757   16.369   5.2354  ?    18.052   7.0045   14.239   7.8805   50.266   10.716   44.573   12.614 5.692562 16.55135     ? 
1 1 1   22   10    3 o   99.064   7.0377   68.903   8.9670  ?    73.344   11.420   61.763   14.480  103.701   8.2106   94.427   11.432 9.274559 14.07533     ? 
1 1 1   22   10    4 o   58.346   8.8045   27.464   6.4318  ?    33.273   7.8051   15.173   11.353   69.824   8.3339   46.868   15.512 22.95657 17.60909     ? 
1 1 1   22   10    5 o  230.808   5.9997  365.995   17.458  ?   370.324   21.406  357.397   30.170  233.594   6.8320  228.023   9.8646 5.570953 11.99942     ? 
1 1 1   22   10    6 o  172.377   5.1813  201.406   11.887  ?   197.095   15.786  207.054   18.067  170.384   6.9073  174.370   7.7249 -3.985809 10.36265     ? 
1 1 1   22   10    7 o  184.011   5.5037  230.655   13.581  ?   224.012   19.143  237.386   19.270  181.311   7.8714  186.711   7.6944 -5.399673 11.00741     ? 
1 1 1   22   10    8 o   53.751   7.7340   21.535   5.4199  ?    28.255   7.2941   13.251   8.0985   64.311   8.4559   43.190   12.952 21.12160 15.46803     ? 
1 1 1   22   10    9 o  189.817   7.5832  252.630   15.671  ?   255.431   17.693  242.435   33.759  193.974   6.8004  185.661   13.556 8.313049 15.16641     ? 
1 1 1   22   10   10 o   46.575   8.8116   15.853   5.5348  ?    16.775   7.0044   14.320   9.0310   48.298   11.051   44.851   13.728 3.447693 17.62327     ? 
1 1 1   22   10   11 o   84.351   6.9529   49.262   7.7216  ?    50.240   10.072   47.868   12.027   85.605   8.7714   83.097   10.790 2.508423 13.90582     ? 
1 1 1   22   10   12 o  108.702   5.4996   80.430   8.0000  ?    76.631   10.872   84.916   11.814  105.945   7.6507  111.459   7.9024 -5.514694 10.99916     ? 
1 1 1   22   10   13 o  138.855   5.2494  131.756   9.7255  ?   133.816   13.162  129.278   14.433  140.183   7.0002  137.527   7.8245 2.656784 10.49883     ? 
1 1 1   22   10   14 o   48.144   7.1568   15.857   4.8035  ?    28.376   7.2410   6.0189   6.4192   64.363   8.3877   31.925   11.599 32.43729 14.31363     ? 
1 1 1   22   10   15 o   42.170   8.2152   12.799   4.7957  ?    12.940   6.7750   12.657   6.7892   42.389   11.585   41.952   11.650 0.4370880 16.43035     ? 
1 1 1   22   10   16 o  111.432   11.255   90.172   16.386  ?    88.057   26.024   91.562   21.092  109.358   17.742  113.506   13.854 -4.147995 22.51022     ? 
1 1 1   22   10   17 o   91.217   6.5892   57.211   7.7762  ?    56.470   9.7646   58.495   12.857   90.758   8.0213   91.677   10.456 -0.9188919 13.17841     ? 
1 1 1   22   10   18 o   79.321   8.0055   41.123   7.6355  ?    37.511   8.8443   51.696   15.131   73.666   8.9510   84.976   13.275 -11.31051 16.01092     ? 
1 1 1   22   10   19 o  104.100   6.9248   75.133   9.5024  ?    73.053   12.282   78.235   14.998  102.662   8.9195  105.538   10.595 -2.876938 13.84951     ? 
1 1 1   22   10   20 o   48.203   8.9162   17.347   5.8772  ?    19.937   8.1749   14.577   8.4554   51.961   11.975   44.446   13.213 7.515144 17.83242     ? 
1 1 1   22   10   21 o   54.523   8.0646   20.280   5.8546  ?    32.809   9.2722   11.974   7.5500   68.397   10.107   40.649   12.570 27.74775 16.12929     ? 
1 1 1   22   10   22 o   57.938   10.408   26.402   8.1581  ?    21.110   12.663   30.157   10.667   52.318   16.296   63.558   12.952 -11.24036 20.81578     ? 
1 1 1   22   10   23 o   46.303   10.438   14.291   6.7013  ?    22.165   12.884   11.371   7.8461   53.027   16.424   39.578   12.886 13.44980 20.87576     ? 
1 1 1   22   10   24 o   46.697   9.6633   16.707   6.3045  ?    17.087   7.8612   16.024   10.554   47.524   12.254   45.869   14.945 1.654957 19.32665     ? 
1 1 1   22   10   25 o   37.264   8.4211   9.7012   4.9904  ?    14.117   7.0900   5.3655   7.0255   43.364   11.852   31.165   11.967 12.19952 16.84222     ? 
1 1 1   22   10   26 o   40.004   8.6221   10.401   5.4673  ?    19.132   8.3611   3.8784   7.2264   50.264   12.463   29.745   11.918 20.51919 17.24414     ? 
1 1 1   22   10   27 o   37.062   8.5932   8.0125   5.4218  ?    17.128   8.3587   1.3913   7.1238   47.190   12.856   26.935   11.406 20.25469 17.18638     ? 
1 1 1   22   10   28 o   41.051   8.7908   12.725   5.7545  ?    5.3838   8.5393   18.832   7.7885   32.483   12.976   49.620   11.863 -17.13712 17.58158     ? 
1 1 1   22   10   29 o   18.083   6.1632 -10.7908   4.5073  ?   -3.9075   6.5814 -16.8711   6.1856   21.536   9.9076   14.629   7.3333 6.907319 12.32631     ? 
1 1 1   22   10   30 o   41.165   9.3375   12.812   5.8503  ?    15.516   8.7347   10.612   7.8785   44.445   13.479   37.884   12.926 6.561607 18.67498     ? 
1 1 1   22   10   31 o   37.240   8.6506   9.4699   5.4597  ?    17.060   8.0667   3.0539   7.4165   46.128   12.656   28.353   11.796 17.77463 17.30116     ? 
1 1 1   22   10   32 o   42.188   9.5552   14.288   6.0267  ?    16.791   9.5315   12.622   7.7792   44.717   14.168   39.660   12.825 5.057144 19.11042     ? 
1 1 1   22   10   33 o   67.809   8.0206   34.877   7.0395  ?    44.089   10.808   28.090   9.2771   76.357   10.553   59.260   12.081 17.09668 16.04113     ? 
1 1 1   22   10   34 o   21.517   7.1431  -6.1860   5.0819  ?   -0.9783   8.1302  -9.5254   6.5104   25.321   11.397   17.712   8.6138 7.609671 14.28614     ? 
1 1 1   22   10   35 o   29.936   8.5719   0.7028   6.2380  ?  -10.1027   8.5773   12.835   9.0887   20.941   10.113   38.930   13.843 -17.98962 17.14381     ? 
1 1 1   22   10   36 o   37.689   9.8336   12.847   6.7991  ?    8.5629   10.157   16.327   9.1523   33.618   13.881   41.759   13.933 -8.140465 19.66712     ? 
1 1 1   22   11    0 o   28.286   11.221   6.7503   6.9678  ?    11.394   9.2396   0.6276   10.610   33.388   16.776   23.184   14.906 -0.000000 0.000000     ? 
1 1 1   22   11    1 o   43.030   10.068   12.742   6.7675  ?    10.396   10.717   14.297   8.7278   41.267   14.987   44.793   13.449 -3.525726 20.13683     ? 
1 1 1   22   11    2 o   46.343   8.3999   16.127   5.4594  ?    9.3774   8.4287   21.005   7.1656   38.272   13.355   54.415   10.192 -16.14320 16.79984     ? 
1 1 1   22   11    3 o   46.162   8.3141   15.239   5.1533  ?    17.039   7.6508   13.744   6.9720   48.591   11.846   43.734   11.669 4.857212 16.62823     ? 
1 1 1   22   11    4 o  154.084   5.1698  161.638   10.621  ?   163.278   14.308  159.626   15.852  155.077   6.8786  153.090   7.7197 1.986435 10.33968     ? 
1 1 1   22   11    5 o  170.485   5.2060  197.951   11.799  ?   199.624   15.721  195.793   17.856  171.476   6.8352  169.493   7.8543 1.983139 10.41205     ? 
1 1 1   22   11    6 o  150.557   5.2790  155.317   10.554  ?   163.083   14.189  145.704   15.788  154.978   6.8261  146.135   8.0547 8.842529 10.55810     ? 
1 1 1   22   11    7 o  102.418   5.9441   71.688   8.1620  ?    74.644   11.636   68.825   11.452  104.520   8.3001  100.316   8.5110 4.204475 11.88816     ? 
1 1 1   22   11    8 o  119.707   5.0007   97.438   8.0204  ?    98.021   11.634   96.909   11.072  120.012   7.2274  119.403   6.9133 0.6086426 10.00145     ? 
1 1 1   22   11    9 o   22.837   6.8256  -0.0428   3.5991  ?    2.3248   5.5779  -1.7316   4.7110   25.960   10.446   19.713   8.7886 6.247377 13.65128     ? 
1 1 1   22   11   10 o   68.286   7.0371   30.769   6.2952  ?    25.158   7.9515   40.190   10.305   60.351   9.8228   76.220   10.079 -15.86929 14.07421     ? 
1 1 1   22   11   11 o   97.938   6.7184   66.809   8.6488  ?    69.990   11.340   62.386   13.373  101.055   8.3658   94.820   10.515 6.235298 13.43681     ? 
1 1 1   22   11   12 o   80.972   6.7923   45.884   7.0620  ?    47.790   8.9129   42.670   11.575   83.614   7.9472   78.330   11.017 5.284492 13.58466     ? 
1 1 1   22   11   13 o   83.521   6.7271   47.684   7.2787  ?    46.675   9.1375   49.434   12.040   82.594   8.2481   84.448   10.629 -1.854156 13.45423     ? 
1 1 1   22   11   14 o  104.575   5.6441   74.696   7.8767  ?    74.091   10.602   75.441   11.768  104.199   7.5858  104.951   8.3594 -0.7515106 11.28824     ? 
1 1 1   22   11   15 o   63.307   7.5235   28.619   6.0774  ?    37.448   8.7398   20.353   8.4568   73.783   8.8313   52.832   12.183 20.95056 15.04708     ? 
1 1 1   22   11   16 o   31.180   8.1043   5.6318   4.4495  ?    6.2414   6.4624   5.0824   6.1353   32.146   11.644   30.213   11.276 1.932922 16.20863     ? 
1 1 1   22   11   17 o   71.535   6.3151   35.372   6.0553  ?    34.347   8.3781   36.494   8.7618   70.467   8.8641   72.604   8.9973 -2.136253 12.63025     ? 
1 1 1   22   11   18 o   78.867   6.6145   43.141   6.8866  ?    42.451   8.9535   44.141   10.776   78.342   8.5206   79.392   10.119 -1.049965 13.22891     ? 
1 1 1   22   11   19 o   34.222   8.1526   5.7583   4.6671  ?    14.061   7.7482   1.0308   5.8468   43.678   12.557   24.767   10.402 18.91032 16.30522     ? 
1 1 1   22   11   20 o   89.030   7.2292   58.390   7.6894  ?    49.042   13.887   62.524   9.2343   82.624   12.530   95.437   7.2138 -12.81239 14.45849     ? 
1 1 1   22   11   21 o   29.485   8.0600   3.9647   4.7536  ?   -0.1723   7.1615   7.2231   6.3558   25.854   11.199   33.117   11.595 -7.262363 16.12004     ? 
1 1 1   22   11   22 o   62.941   11.481   33.645   8.5158  ?    23.336   21.007   35.672   9.3155   54.824   20.778   71.057   9.7740 -16.23359 22.96182     ? 
1 1 1   22   11   23 o   33.949   9.1685   6.9313   5.7487  ?   -1.6016   11.993   9.4767   6.5503   31.599   14.060   36.298   11.771 -4.698542 18.33706     ? 
1 1 1   22   11   24 o   44.914   9.7267   15.232   6.3460  ?    15.911   9.8610   14.752   8.2911   45.681   14.404   44.148   13.075 1.533642 19.45343     ? 
1 1 1   22   11   25 o   37.671   9.2015   9.6890   5.7147  ?    7.1500   7.8528   12.547   8.3321   34.139   12.754   41.203   13.267 -7.064358 18.40303     ? 
1 1 1   22   11   26 o   78.695   6.1973   43.662   6.5307  ?    42.554   9.4272   44.685   9.0555   77.607   9.0564   79.783   8.4621 -2.176384 12.39462     ? 
1 1 1   22   11   27 o   31.214   7.8523   5.4267   4.7257  ?   -1.7945   7.1620   10.995   6.2890   24.169   10.801   38.259   11.400 -14.09033 15.70459     ? 
1 1 1   22   11   28 o   58.569   8.0850   26.595   6.1421  ?    16.718   8.8404   35.813   8.5400   46.161   13.454   70.977   8.9704 -24.81550 16.17000     ? 
1 1 1   22   11   29 o   45.835   9.3816   12.907   7.3666  ?   -0.6564   9.7228   31.186   11.287   28.811   12.747   62.859   13.769 -34.04778 18.76319     ? 
1 1 1   22   11   30 o   89.975   6.6692   58.308   7.9428  ?    46.743   10.785   72.016   11.742   79.813   10.074  100.137   8.7419 -20.32452 13.33847     ? 
1 1 1   22   11   31 o   35.942   9.1621   9.7310   5.6462  ?    10.108   8.1544   9.3835   7.8255   36.446   13.096   35.439   12.817 1.006439 18.32420     ? 
1 1 1   22   11   32 o   38.972   9.2922   12.220   5.8156  ?    10.239   8.5276   13.943   7.9515   36.623   13.359   41.322   12.920 -4.699223 18.58439     ? 
1 1 1   22   11   33 o   31.793   8.6564   6.0425   5.3361  ?    11.201   8.1704   2.2056   7.0465   37.117   13.133   26.469   11.281 10.64759 17.31278     ? 
1 1 1   22   11   34 o   36.371   9.3639   7.5750   6.0700  ?    19.377   10.431   1.5328   7.4639   46.365   14.836   26.377   11.429 19.98757 18.72783     ? 
1 1 1   22   11   35 o   35.805   9.3433   10.879   6.0033  ?    8.6832   9.0358   12.615   8.0325   33.631   13.376   37.979   13.049 -4.348522 18.68663     ? 
1 1 1   22   12    0 f  117.933   8.4536   95.607   13.214  ?    0.0000   0.0000   95.607   13.214  117.933   8.4536  117.933   8.4536 -0.000000 0.000000     ? 
1 1 1   22   12    1 o  149.959   5.0654  153.771   9.8158  ?   149.848   16.095  156.093   12.386  148.135   8.1006  151.784   6.0837 -3.648575 10.13073     ? 
1 1 1   22   12    2 f   68.082   6.3485   31.774   5.7962  ?    31.081   8.1029   32.501   8.2946   67.323   8.9733   68.841   8.9830 -1.518433 12.69701     ? 
1 1 1   22   12    3 o   37.141   8.3643   7.4195   6.0117  ?   -7.4488   9.4890   17.389   7.7699   25.280   11.724   49.002   11.933 -23.72199 16.72864     ? 
1 1 1   22   12    4 o   57.823   11.088   21.598   8.2285  ?    34.772   15.547   16.472   9.6981   67.936   17.080   47.711   14.143 20.22417 22.17583     ? 
1 1 1   22   12    5 o   80.099   9.3986   42.788   8.4221  ?    52.417   17.696   39.968   9.5762   83.990   16.296   76.208   9.3685 7.781731 18.79716     ? 
1 1 1   22   12    6 o   77.651   7.1456   41.405   7.3307  ?    43.405   11.505   40.037   9.5114   79.038   10.852   76.263   9.2984 2.775246 14.29111     ? 
1 1 1   22   12    7 o   43.314   8.9176   13.858   5.6365  ?    9.1945   8.9769   16.893   7.2420   38.321   13.744   48.306   11.367 -9.985374 17.83512     ? 
1 1 1   22   12    8 o   82.065   6.1490   46.854   6.6568  ?    55.153   9.2821   38.066   9.5519   89.854   7.7016   74.276   9.5877 15.57773 12.29793     ? 
1 1 1   22   12    9 o   34.720   8.1022   8.1115   4.3795  ?    8.4956   6.3006   7.7524   6.0918   35.356   11.549   34.084   11.367 1.272873 16.20438     ? 
1 1 1   22   12   10 o  120.013   5.3681   98.251   8.6255  ?    98.019   11.842   98.512   12.589  119.924   7.3620  120.103   7.8146 -0.1789627 10.73621     ? 
1 1 1   22   12   11 o   67.609   6.0538   31.696   5.4092  ?    28.553   8.1138   34.209   7.2573   64.410   9.3917   70.808   7.6413 -6.398186 12.10761     ? 
1 1 1   22   12   12 o  122.140   5.3541  101.801   8.7545  ?   101.731   12.015  101.880   12.782  122.161   7.3327  122.120   7.8036 0.4148102E-01 10.70811     ? 
1 1 1   22   12   13 o   26.265   6.9310   1.1358   3.7045  ?    8.0835   5.7405  -3.8224   4.8495   34.315   11.008   18.215   8.4242 16.09951 13.86190     ? 
1 1 1   22   12   14 o   37.742   7.3623   9.9158   4.4443  ?    1.8051   6.5433   16.862   6.0554   26.930   11.132   48.554   9.6382 -21.62385 14.72466     ? 
1 1 1   22   12   15 f   69.471   7.7375   33.592   6.8541  ?    24.108   9.0690   46.224   10.467   57.364   12.164   81.578   9.5659 -24.21388 15.47490     ? 
1 1 1   22   12   16 o   33.930   7.9004   6.3476   4.6385  ?    0.4666   6.2671   13.472   6.8977   24.986   10.643   42.874   11.678 -17.88760 15.80073     ? 
1 1 1   22   12   17 o   72.929   8.0708   38.693   7.5637  ?    42.633   10.204   33.887   11.269   78.117   9.7385   67.741   12.873 10.37581 16.14169     ? 
1 1 1   22   12   18 o   62.202   7.3796   28.081   5.7759  ?    25.516   9.2596   29.714   7.3897   58.861   12.132   65.543   8.4057 -6.681721 14.75924     ? 
1 1 1   22   12   19 o   25.344   7.8202   0.2789   4.4749  ?   -4.6499   9.5823   1.6537   5.0606   26.695   12.157   23.994   9.8399 2.701086 15.64032     ? 
1 1 1   22   12   20 o  109.178   7.3126   88.906   9.8771  ?    70.035   16.410   99.625   12.368   98.304   12.446  120.052   7.6809 -21.74819 14.62516     ? 
1 1 1   22   12   21 f   54.424   8.8721   21.355   6.4163  ?    14.221   8.3398   31.703   10.044   43.485   13.167   65.363   11.895 -21.87771 17.74421     ? 
1 1 1   22   12   22 o   28.995   8.0623   3.2871   4.7439  ?    7.1909   6.9989  -0.0307   6.4522   33.395   12.114   24.594   10.642 8.801003 16.12455     ? 
1 1 1   22   12   23 o  105.712   6.6376   77.256   8.9852  ?    84.128   15.403   73.712   11.062  108.502   10.584  102.923   8.0133 5.578636 13.27514     ? 
1 1 1   22   12   24 o   98.128   5.7581   67.074   7.5225  ?    77.970   10.844   56.967   10.444  106.036   7.6243   90.219   8.6310 15.81701 11.51627     ? 
1 1 1   22   12   25 o   29.303   7.8813   2.2492   5.2489  ?    10.035   6.7298  -9.8417   8.3867   37.029   11.924   21.577   10.310 15.45225 15.76259     ? 
1 1 1   22   12   26 o   24.361   7.6060  -0.8420   4.7819  ?   -0.6284   6.1484  -1.1690   7.6074   23.324   10.235   25.398   11.254 -2.073162 15.21200     ? 
1 1 1   22   12   27 o   43.255   7.9232   13.805   5.3970  ?    3.1762   7.6603   24.280   7.6049   29.238   12.062   57.273   10.277 -28.03574 15.84635     ? 
1 1 1   22   12   28 o   32.913   9.9623  -0.7536   8.8352  ?  -17.0157   14.004   9.9999   11.388   26.733   12.913   39.092   15.174 -12.35938 19.92470     ? 
1 1 1   22   12   29 o   53.605   8.1657   22.284   5.8865  ?    30.266   8.3857   14.529   8.2653   64.479   9.6960   42.731   13.142 21.74826 16.33147     ? 
1 1 1   22   12   30 o   51.750   8.4022   21.305   6.1468  ?    31.731   8.8143   11.434   8.5763   65.326   10.060   38.175   13.461 27.15104 16.80447     ? 
1 1 1   22   12   31 o   37.361   9.1850   10.930   5.6306  ?    10.904   8.1702   10.953   7.7706   37.366   13.142   37.357   12.835 0.8911133E-02 18.36998     ? 
1 1 1   22   12   32 o   27.063   8.0790   2.5372   5.0983  ?    0.2545   7.4956   4.5024   6.9549   25.430   11.224   28.696   11.623 -3.266302 16.15795     ? 
1 1 1   22   12   33 o   25.773   7.9003   0.8729   5.2172  ?   -3.9106   8.2821   4.0198   6.7175   23.668   10.968   27.879   11.374 -4.211388 15.80068     ? 
1 1 1   22   12   34 o   22.545   7.3297  -3.3399   5.1233  ?    0.3655   7.5463  -6.5079   6.9778   25.206   11.187   19.884   9.4738 5.321867 14.65949     ? 
1 1 1   22   12   35 o   30.016   8.8641   2.8588   6.2044  ?   -3.7708   7.9741   13.029   9.8767   22.602   10.570   37.430   14.232 -14.82807 17.72817     ? 
1 1 1   22   13    0 o   20.672   12.113   3.5073   5.6376  ?    0.0000   0.0000   3.5073   5.6376   20.672   12.113   20.672   12.113 -0.000000 0.000000     ? 
1 1 1   22   13    1 o   66.593   6.2675   30.349   5.3871  ?    30.933   8.9532   30.018   6.7446   66.878   9.9809   66.307   7.5836 0.5708923 12.53506     ? 
1 1 1   22   13    2 o   54.614   6.7625   20.917   4.8165  ?    20.565   7.1674   21.206   6.5040   53.656   10.334   55.573   8.7256 -1.916855 13.52508     ? 
1 1 1   22   13    3 o  146.406   5.3372  146.534   10.239  ?   145.247   16.273  147.378   13.173  145.592   8.3331  147.220   6.6712 -1.627365 10.67449     ? 
1 1 1   22   13    4 o   88.372   6.1012   54.085   6.9354  ?    51.734   11.424   55.458   8.7280   86.535   9.8420   90.208   7.2134 -3.672829 12.20242     ? 
1 1 1   22   13    5 o  213.445   5.2874  314.560   14.789  ?   291.099   23.031  331.021   19.291  206.156   8.3288  220.734   6.5159 -14.57729 10.57479     ? 
1 1 1   22   13    6 o  134.408   5.3709  122.176   9.4548  ?   128.270   15.255  118.375   12.048  136.879   8.3090  131.937   6.8080 4.942307 10.74186     ? 
1 1 1   22   13    7 o  141.330   4.8580  135.916   9.1898  ?   134.601   13.399  137.085   12.628  140.616   7.1042  142.044   6.6280 -1.427963 9.715972     ? 
1 1 1   22   13    8 o   77.183   5.7297   40.430   5.9066  ?    44.126   8.8653   37.479   7.9207   80.308   8.2302   74.058   7.9739 6.250046 11.45943     ? 
1 1 1   22   13    9 o  101.865   5.6764   71.574   7.6837  ?    78.160   10.530   64.075   11.237  107.083   7.3317   96.647   8.6681 10.43613 11.35290     ? 
1 1 1   22   13   10 o  147.979   5.3054  150.313   10.451  ?   157.898   14.177  141.285   15.467  152.278   6.9412  143.680   8.0255 8.598434 10.61080     ? 
1 1 1   22   13   11 o  107.403   5.8496   79.948   8.3379  ?    71.185   12.232   87.553   11.395  101.634   8.9730  113.171   7.5071 -11.53750 11.69919     ? 
1 1 1   22   13   12 o   66.648   7.3986   30.142   6.3865  ?    34.244   10.762   27.912   7.9346   69.785   11.498   63.510   9.3145 6.274563 14.79717     ? 
1 1 1   22   13   13 o   83.388   6.7693   46.412   7.3732  ?    56.947   12.249   40.425   9.2335   90.349   10.107   76.427   9.0073 13.92159 13.53851     ? 
1 1 1   22   13   14 o   76.841   6.8959   41.517   6.5502  ?    40.261   11.682   42.093   7.9107   75.389   11.553   78.293   7.5330 -2.903618 13.79188     ? 
1 1 1   22   13   15 o   63.759   7.0748   26.065   5.7288  ?    36.508   10.352   21.455   6.8781   71.987   10.721   55.531   9.2344 16.45600 14.14969     ? 
1 1 1   22   13   16 o   45.905   8.3965   17.272   5.3519  ?    6.8774   10.557   20.867   6.2088   36.887   14.525   54.924   8.4278 -18.03777 16.79294     ? 
1 1 1   22   13   17 o   28.825   7.8151   4.3044   4.2832  ?    0.1340   7.5765   6.2633   5.1926   26.892   11.584   30.757   10.494 -3.865044 15.63018     ? 
1 1 1   22   13   18 o   96.608   6.3303   64.897   8.1695  ?    67.109   12.190   63.093   11.007   97.962   9.2774   95.254   8.6152 2.707542 12.66063     ? 
1 1 1   22   13   19 o  162.472   5.6493  183.437   12.295  ?   174.308   17.485  192.365   17.291  158.297   8.2351  166.646   7.7359 -8.349304 11.29869     ? 
1 1 1   22   13   20 o   79.476   8.0716   49.855   7.4486  ?    35.258   12.527   57.840   9.2643   67.606   14.263   91.346   7.5613 -23.73965 16.14314     ? 
1 1 1   22   13   21 o   31.740   7.9531   3.3958   4.6847  ?    13.239   7.6796  -2.4377   5.9121   42.006   12.616   21.473   9.6870 20.53251 15.90619     ? 
1 1 1   22   13   22 o   58.550   7.8512   24.549   6.0091  ?    20.726   7.9584   29.619   9.1651   52.705   11.575   64.396   10.611 -11.69097 15.70238     ? 
1 1 1   22   13   23 o  113.681   6.3749   90.887   9.7180  ?    88.758   13.752   93.011   13.735  112.283   9.1310  115.079   8.8983 -2.796143 12.74971     ? 
1 1 1   22   13   24 o   71.685   7.9144   39.114   7.0700  ?    31.407   10.968   44.592   9.2474   63.837   13.244   79.532   8.6687 -15.69450 15.82874     ? 
1 1 1   22   13   25 o   56.993   8.1204   26.732   6.2910  ?    40.943   8.5339   9.8179   9.3103   76.212   8.3483   37.774   13.931 38.43823 16.24084     ? 
1 1 1   22   13   26 o   88.438   7.3421   55.652   8.3416  ?    53.148   10.322   60.366   14.161   86.499   8.8970   90.377   11.682 -3.877449 14.68421     ? 
1 1 1   22   13   27 o  110.840   6.0455   85.975   8.7718  ?    63.219   11.777  114.328   13.146   93.980   9.3427  127.699   7.6749 -33.71896 12.09096     ? 
1 1 1   22   13   28 o   72.279   7.1065   38.432   6.8563  ?    40.579   9.4593   36.055   9.9519   74.782   9.4307   69.776   10.633 5.005486 14.21291     ? 
1 1 1   22   13   29 o   50.425   8.9236   19.657   6.1520  ?    29.423   9.6211   12.901   8.0016   60.836   12.215   40.014   13.012 20.82287 17.84716     ? 
1 1 1   22   13   30 o   26.896   8.1184   1.2861   5.2421  ?    4.6699   7.7500  -1.5678   7.1172   30.057   12.234   23.734   10.675 6.322184 16.23684     ? 
1 1 1   22   13   31 o   55.911   8.8065   25.733   6.4366  ?    26.700   9.0570   24.746   9.1493   57.243   12.171   54.578   12.732 2.665615 17.61298     ? 
1 1 1   22   13   32 o   36.125   8.4195   9.9509   5.3306  ?    2.6225   7.8247   16.298   7.2819   27.772   11.863   44.478   11.951 -16.70574 16.83893     ? 
1 1 1   22   13   33 o   32.686   8.6193   7.8784   5.3232  ?    3.5958   7.8970   11.445   7.2066   28.383   12.013   36.989   12.363 -8.606773 17.23852     ? 
1 1 1   22   13   34 o   28.094   7.8991   1.3236   5.5061  ?    12.041   7.5587 -10.7927   8.0368   36.820   12.658   19.368   9.4526 17.45216 15.79815     ? 
1 1 1   22   14    0 o  150.855   6.8897  154.643   13.874  ?    0.0000   0.0000  154.643   13.874  150.855   6.8897  150.855   6.8897 -0.000000 0.000000     ? 
1 1 1   22   14    1 f   68.341   5.9668   30.262   5.3155  ?    40.388   8.8627   24.573   6.6430   76.759   8.6083   59.923   8.2650 16.83513 11.93364     ? 
1 1 1   22   14    2 o  102.631   5.0922   72.003   6.9815  ?    67.508   10.120   76.085   9.6441   99.477   7.5844  105.784   6.7970 -6.306786 10.18437     ? 
1 1 1   22   14    3 o   35.900   7.1161   7.9825   3.9724  ?    15.465   6.0197   2.2102   5.2870   46.499   9.9524   25.301   10.174 21.19747 14.23218     ? 
1 1 1   22   14    4 f   63.691   5.9999   27.741   5.1035  ?    28.424   7.6156   27.184   6.8757   64.346   8.8239   63.036   8.1322 1.309586 11.99974     ? 
1 1 1   22   14    5 o  127.545   5.2525  110.984   8.9614  ?   111.240   12.242  110.688   13.153  127.784   7.1428  127.305   7.7031 0.4791260 10.50508     ? 
1 1 1   22   14    6 o   42.189   8.0222   12.979   4.6872  ?    10.480   6.9412   15.074   6.3549   38.642   12.070   45.736   10.571 -7.094482 16.04433     ? 
1 1 1   22   14    7 o   84.717   6.8016   52.665   7.2207  ?    37.765   11.318   62.894   9.3770   73.440   11.490   95.994   7.2827 -22.55424 13.60326     ? 
1 1 1   22   14    8 o  142.102   6.5024  137.956   11.772  ?   144.242   20.244  134.745   14.470  143.907   10.488  140.298   7.6895 3.608459 13.00475     ? 
1 1 1   22   14    9 o   54.497   8.3221   23.280   5.7644  ?    15.150   9.8311   27.539   7.1160   45.727   14.377   63.267   8.3857 -17.53962 16.64415     ? 
1 1 1   22   14   10 o   34.119   8.8427   6.9802   5.2845  ?    7.4563   7.7287   6.5622   7.2419   34.915   12.720   33.324   12.287 1.590439 17.68542     ? 
1 1 1   22   14   11 o   41.431   8.7862   12.442   5.2044  ?    12.166   8.2956   12.621   6.6832   41.269   13.233   41.594   11.562 -0.3248901 17.57246     ? 
1 1 1   22   14   12 o   31.694   7.1744   6.7710   4.1473  ?   -4.1664   7.6190   11.377   4.9440   23.714   10.815   39.674   9.4294 -15.96049 14.34872     ? 
1 1 1   22   14   13 o  200.994   6.2492  281.533   15.230  ?   277.035   28.199  283.385   18.097  198.389   10.597  203.598   6.6268 -5.208923 12.49848     ? 
1 1 1   22   14   14 o  123.091   7.5184  118.143   10.148  ?    84.891   19.746  130.078   11.830  108.157   13.612  138.026   6.3901 -29.86937 15.03688     ? 
1 1 1   22   14   15 o   44.578   9.2420   16.454   5.7654  ?   -2.0055   16.066   19.183   6.1769   36.586   16.276   52.570   8.7601 -15.98377 18.48392     ? 
1 1 1   22   14   16 o  147.298   8.4562  157.999   12.388  ?   151.471   29.623  159.382   13.637  142.092   15.543  152.505   6.6669 -10.41240 16.91239     ? 
1 1 1   22   14   17 o  171.863   6.2504  211.940   13.109  ?   192.033   23.432  221.007   15.815  164.273   10.635  179.453   6.5704 -15.18028 12.50071     ? 
1 1 1   22   14   18 o   42.605   8.0195   14.612   5.0855  ?    5.4636   8.4538   19.799   6.3662   32.890   12.983   52.321   9.4178 -19.43121 16.03898     ? 
1 1 1   22   14   19 o   93.389   6.6088   61.452   7.6882  ?    61.749   13.635   61.314   9.3092   92.679   10.968   94.098   7.3758 -1.419067 13.21765     ? 
1 1 1   22   14   20 o   33.184   8.4649   7.0517   5.0324  ?    2.2069   8.3007   9.8673   6.3279   29.539   12.399   36.828   11.527 -7.288874 16.92980     ? 
1 1 1   22   14   21 o   25.983   7.9267  -0.1557   4.7993  ?    2.5097   8.2098  -1.5394   5.9153   29.713   12.391   22.253   9.8892 7.459427 15.85334     ? 
1 1 1   22   14   22 o   19.121   6.3547  -5.2995   3.9323  ?   -3.9903   6.5959  -6.0214   4.8978   21.642   9.9424   16.600   7.9168 5.042479 12.70930     ? 
1 1 1   22   14   23 o   31.024   8.5084   5.2765   5.0935  ?    3.8490   7.3508   6.5949   7.0644   29.608   11.964   32.440   12.101 -2.831486 17.01678     ? 
1 1 1   22   14   24 o   37.005   10.019   8.6981   6.6720  ?    8.7464   11.682   8.6747   8.1280   38.292   15.215   35.718   13.040 2.574768 20.03849     ? 
1 1 1   22   14   25 o   40.677   9.1626   12.503   6.4391  ?    19.300   8.2442   1.8710   10.311   49.951   12.370   31.402   13.520 18.54835 18.32521     ? 
1 1 1   22   14   26 o   32.426   8.6839   6.2525   5.3870  ?    9.3622   7.1954   2.2867   8.1257   35.926   12.350   28.926   12.211 7.000292 17.36782     ? 
1 1 1   22   14   27 o   24.243   7.7054  -1.5673   5.1438  ?   -3.7960   8.4827  -0.2713   6.4687   24.585   11.287   23.900   10.493 0.6851006 15.41089     ? 
1 1 1   22   14   28 o   34.962   8.2575   6.8672   5.3136  ?    17.208   7.9704  -1.4050   7.1288   46.022   12.561   23.902   10.722 22.11954 16.51504     ? 
1 1 1   22   14   29 o   69.528   7.9597   37.209   7.0919  ?    37.324   11.139   37.131   9.1968   68.222   12.638   70.834   9.6799 -2.612404 15.91946     ? 
1 1 1   22   14   30 o   65.936   7.7953   34.155   6.6656  ?    30.057   9.5909   37.983   9.2705   60.789   12.187   71.083   9.7232 -10.29436 15.59053     ? 
1 1 1   22   14   31 o   22.332   7.2389  -3.4263   5.0270  ?    0.0686   6.9451  -7.2724   7.2857   24.450   10.798   20.214   9.6445 4.236797 14.47772     ? 
1 1 1   22   14   32 o   29.101   7.6333   1.5465   5.2085  ?  -11.5525   7.5846   13.237   7.1652   18.637   9.1145   39.564   12.247 -20.92685 15.26666     ? 
1 1 1   22   14   33 o   25.995   7.9966   0.7032   5.6450  ?    6.3823   7.4679  -6.8676   8.6224   30.068   12.091   21.921   10.468 8.146404 15.99316     ? 
1 1 1   22   15    0 o  120.775   8.2187  100.330   13.172  ?   100.330   13.172   0.0000   0.0000  120.775   8.2187  120.775   8.2187 0.000000 0.000000     ? 
1 1 1   22   15    1 o   49.569   8.8003   17.381   5.6984  ?    21.119   9.3964   15.207   7.1666   53.473   13.184   45.665   11.660 7.807449 17.60057     ? 
1 1 1   22   15    2 o   28.121   7.9140   1.7667   4.0751  ?    7.1562   7.9830  -0.1326   4.7390   34.874   12.892   21.368   9.1825 13.50563 15.82798     ? 
1 1 1   22   15    3 o   22.241   6.4628  -2.7975   3.3866  ?    5.5358   5.6793  -7.3959   4.2188   30.292   10.924   14.191   6.9088 16.10168 12.92554     ? 
1 1 1   22   15    4 o   90.131   6.0653   55.396   7.2938  ?    63.226   10.957   49.166   9.7739   95.805   8.5269   84.457   8.6279 11.34825 12.13051     ? 
1 1 1   22   15    5 o  201.241   5.5367  277.889   14.926  ?   279.628   21.689  276.326   20.572  201.728   8.0159  200.754   7.6398 0.9737244 11.07346     ? 
1 1 1   22   15    6 o   95.566   6.8828   64.316   8.6976  ?    70.531   11.777   56.861   12.899  101.057   8.6888   90.075   10.677 10.98188 13.76558     ? 
1 1 1   22   15    7 o   48.647   8.3060   16.925   5.3351  ?    21.197   8.2633   13.871   6.9863   53.777   11.782   43.517   11.711 10.26062 16.61202     ? 
1 1 1   22   15    8 o   69.031   8.7747   33.929   7.1906  ?    36.102   13.446   33.059   8.5096   69.077   14.947   68.985   9.1967 0.9238434E-01 17.54941     ? 
1 1 1   22   15    9 o   45.281   9.3538   15.171   5.6975  ?    13.917   10.833   15.650   6.6989   44.317   15.156   46.245   10.966 -1.927853 18.70765     ? 
1 1 1   22   15   10 o  106.245   5.7283   79.884   7.7723  ?    70.590   12.684   85.473   9.8351  100.653   9.3950  111.837   6.5565 -11.18370 11.45656     ? 
1 1 1   22   15   11 o   57.911   7.8995   25.295   5.7994  ?    19.098   9.0953   29.540   7.5283   50.513   13.257   65.309   8.5940 -14.79660 15.79898     ? 
1 1 1   22   15   12 o   40.615   8.4864   12.072   4.7890  ?    11.059   8.4169   12.556   5.8235   39.749   13.361   41.480   10.467 -1.730442 16.97271     ? 
1 1 1   22   15   13 o   34.553   8.4114   7.2266   4.3150  ?    10.498   8.2927   6.0121   5.0529   38.901   13.261   30.204   10.351 8.696619 16.82278     ? 
1 1 1   22   15   14 o  110.599   5.5459   85.868   7.9569  ?    78.938   12.684   90.366   10.218  106.388   8.8885  114.809   6.6351 -8.420631 11.09184     ? 
1 1 1   22   15   15 o   80.070   5.9798   43.489   6.2770  ?    50.297   10.258   39.414   7.9365   84.736   9.0252   75.404   7.8471 9.332817 11.95961     ? 
1 1 1   22   15   16 o   36.713   7.9257   9.8119   4.6318  ?    3.9754   7.0824   14.174   6.1226   29.662   11.828   43.763   10.553 -14.10040 15.85141     ? 
1 1 1   22   15   17 o  106.955   5.3963   80.361   7.6116  ?    72.662   11.506   86.351   10.150  101.956   8.4138  111.954   6.7593 -9.998367 10.79254     ? 
1 1 1   22   15   18 o  116.901   5.2202   94.849   8.1101  ?    92.637   12.236   96.583   10.831  115.414   7.9043  118.387   6.8207 -2.972389 10.44033     ? 
1 1 1   22   15   19 o   66.977   6.4607   32.205   5.6125  ?    28.284   8.7933   34.900   7.2908   63.006   10.405   70.948   7.6614 -7.942863 12.92144     ? 
1 1 1   22   15   20 o   71.447   6.5207   34.885   6.0115  ?    40.067   10.237   32.158   7.4268   74.992   10.178   67.901   8.1546 7.090904 13.04145     ? 
1 1 1   22   15   21 o   51.248   8.0883   20.121   5.1765  ?    17.652   9.3133   21.225   6.2270   47.554   13.794   54.941   8.4499 -7.387180 16.17660     ? 
1 1 1   22   15   22 o   75.871   6.5814   40.920   6.6767  ?    42.631   9.9106   39.498   9.0347   77.188   9.5725   74.554   9.0349 2.634285 13.16287     ? 
1 1 1   22   15   23 o   22.686   7.2210  -2.0361   4.5560  ?   -6.9355   8.0586   0.2656   5.5234   22.379   10.517   22.993   9.8977 -0.6146984 14.44191     ? 
1 1 1   22   15   24 o   61.064   10.451   29.654   7.3413  ?    29.145   16.405   29.781   8.2092   57.648   18.622   64.480   9.4918 -6.831886 20.90137     ? 
1 1 1   22   15   25 o   38.645   8.2283   9.6150   6.1449  ?   -6.7177   9.5235   21.265   8.0432   24.736   11.563   52.555   11.710 -27.81951 16.45666     ? 
1 1 1   22   15   26 o   29.226   8.3409   1.0582   5.6425  ?   -6.7700   7.6606   10.342   8.3424   21.449   10.133   37.003   13.252 -15.55394 16.68187     ? 
1 1 1   22   15   27 o   62.688   9.6332   32.291   7.8212  ?    32.671   11.818   31.995   10.433   62.310   14.425   63.065   12.772 -0.7555885 19.26638     ? 
1 1 1   22   15   28 o   38.840   9.7774   11.502   6.1109  ?    14.494   10.691   10.050   7.4474   41.657   14.993   36.024   12.554 5.633308 19.55474     ? 
1 1 1   22   15   29 o   31.240   8.8126   5.5798   6.0551  ?   -3.3932   10.444   10.123   7.4314   26.826   12.391   35.654   12.534 -8.828484 17.62522     ? 
1 1 1   22   15   30 o   29.788   8.7115   4.4431   5.5635  ?    6.1220   8.8480   3.3452   7.1549   31.908   13.040   27.669   11.556 4.238564 17.42296     ? 
1 1 1   22   15   31 o   29.511   8.5766   4.9359   5.5636  ?    1.3191   8.9381   7.2236   7.1086   27.586   12.212   31.435   12.045 -3.848782 17.15311     ? 
1 1 1   22   15   32 o   47.874   10.303   22.506   7.4411  ?    17.132   10.588   27.752   10.460   41.517   14.922   54.232   14.209 -12.71481 20.60520     ? 
1 1 1   22   16    0 o   21.931   12.073   4.6618   5.1432  ?    0.0000   0.0000   4.6618   5.1432   21.931   12.073   21.931   12.073 -0.000000 0.000000     ? 
1 1 1   22   16    1 o   44.802   7.6624   14.404   4.5323  ?    17.104   6.9384   12.394   5.9859   48.385   10.947   41.219   10.724 7.165989 15.32480     ? 
1 1 1   22   16    2 o  196.359   5.5963  264.302   13.417  ?   268.734   24.794  262.467   15.955  196.444   9.4098  196.274   6.0605 0.1706390 11.19258     ? 
1 1 1   22   16    3 o   82.883   5.5186   46.769   6.0895  ?    51.588   9.3308   43.193   8.0370   86.495   8.0427   79.272   7.5588 7.222809 11.03720     ? 
1 1 1   22   16    4 o   79.763   6.0452   43.685   6.2706  ?    45.475   10.282   42.625   7.9125   80.765   9.4910   78.760   7.4900 2.004860 12.09050     ? 
1 1 1   22   16    5 o   55.760   7.8156   22.271   5.5597  ?    22.663   9.0955   22.038   7.0249   55.261   12.557   56.258   9.3095 -0.9977684 15.63117     ? 
1 1 1   22   16    6 o   51.978   8.2072   20.576   5.5475  ?    15.491   9.1359   23.546   6.9821   45.723   13.767   58.232   8.9392 -12.50879 16.41440     ? 
1 1 1   22   16    7 o  115.715   6.0669   93.781   8.7352  ?    89.712   15.357   95.727   10.621  113.123   10.121  118.307   6.6930 -5.183266 12.13390     ? 
1 1 1   22   16    8 o   83.373   6.4510   48.440   6.6634  ?    48.073   11.916   48.607   8.0374   82.558   10.761   84.187   7.1178 -1.629272 12.90198     ? 
1 1 1   22   16    9 o   49.449   9.6694   18.383   5.4112  ?    14.166   14.819   19.031   5.8126   46.436   17.486   52.461   8.2606 -6.024967 19.33871     ? 
1 1 1   22   16   10 o   27.108   7.9406   1.0871   3.5013  ?    6.3012   9.1099   0.1834   3.7925   34.754   13.549   19.463   8.2849 15.29115 15.88120     ? 
1 1 1   22   16   11 o   53.856   7.1540   20.597   4.8349  ?    21.458   8.1736   20.134   5.9965   53.848   11.655   53.865   8.2997 -0.1688004E-01 14.30809     ? 
1 1 1   22   16   12 o   55.744   7.4232   22.633   5.3374  ?    23.334   7.8237   22.023   7.2998   56.479   10.720   55.009   10.271 1.470524 14.84635     ? 
1 1 1   22   16   13 o   53.838   7.4543   21.590   5.2024  ?    16.485   7.6821   25.914   7.0705   46.797   12.136   60.879   8.6587 -14.08228 14.90861     ? 
1 1 1   22   16   14 o   65.028   6.1850   28.873   5.3141  ?    34.304   8.4545   25.326   6.8324   69.862   9.0224   60.193   8.4626 9.668480 12.37009     ? 
1 1 1   22   16   15 o   58.855   6.8770   24.458   5.1094  ?    26.404   8.5224   23.366   6.3840   59.843   11.024   57.866   8.2251 1.976810 13.75403     ? 
1 1 1   22   16   16 o   80.272   5.8820   43.998   6.2631  ?    52.507   9.7540   38.029   8.1697   86.706   8.3871   73.837   8.2491 12.86813 11.76399     ? 
1 1 1   22   16   17 o  123.667   5.6055  106.280   9.2920  ?   106.271   12.914  106.291   13.381  123.740   7.7806  123.594   8.0715 0.1466522 11.21100     ? 
1 1 1   22   16   18 o   62.679   7.1225   28.556   5.7711  ?    25.732   8.5417   30.928   7.8281   58.970   11.209   66.388   8.7910 -7.418125 14.24496     ? 
1 1 1   22   16   19 o   29.636   7.9485   4.7119   4.3167  ?    7.0202   6.7613   3.1237   5.6086   32.810   11.906   26.462   10.534 6.348083 15.89697     ? 
1 1 1   22   16   20 f   76.674   7.0492   42.220   7.2167  ?    47.563   10.391   37.241   10.030   81.596   9.4944   71.752   10.422 9.843506 14.09842     ? 
1 1 1   22   16   21 o   96.150   7.0098   66.931   8.5235  ?    65.006   14.525   67.943   10.527   93.939   11.528   98.361   7.9789 -4.421913 14.01965     ? 
1 1 1   22   16   22 o   58.638   12.224   27.116   9.8250  ?    37.847   17.192   21.912   11.973   65.613   18.653   51.663   15.805 13.95023 24.44835     ? 
1 1 1   22   16   23 f   48.258   9.2381   18.302   6.1532  ?    20.566   8.7758   16.113   8.6299   51.260   12.802   45.256   13.322 6.004097 18.47616     ? 
1 1 1   22   16   24 o   50.185   8.8667   16.928   6.1892  ?    34.203   10.668   8.1627   7.5988   66.122   12.486   34.249   12.592 31.87311 17.73346     ? 
1 1 1   22   16   25 o   57.461   10.614   28.758   7.6724  ?    27.050   15.419   29.320   8.8452   53.348   18.083   61.574   11.119 -8.225128 21.22798     ? 
1 1 1   22   16   26 o   41.831   9.2464   14.267   5.7592  ?    14.084   8.0724   14.457   8.2190   41.596   13.020   42.065   13.133 -0.4690933 18.49279     ? 
1 1 1   22   16   27 o   38.772   9.9269   12.338   6.5185  ?    13.797   7.5894   8.2337   12.728   40.982   12.591   36.562   15.351 4.420433 19.85382     ? 
1 1 1   22   16   28 o   32.900   11.449 -11.4459   4.1634  ?    8.3319   6.1921 -27.7639   5.6245   32.900   11.449  ?   ?       ?      ?     ? 
1 1 1   22   16   29 o   39.000   8.7153   11.640   5.5808  ?    19.691   8.2419   4.8226   7.5841   48.457   12.573   29.544   12.073 18.91296 17.43059     ? 
1 1 1   22   16   30 o   37.467   9.0554   12.089   5.5230  ?    14.064   7.7920   10.096   7.8296   40.043   12.823   34.890   12.789 5.153519 18.11074     ? 
1 1 1   22   16   31 o   35.498   8.9638   10.352   5.6233  ?    5.6315   7.6017   16.057   8.3570   29.345   12.050   41.652   13.274 -12.30703 17.92767     ? 
1 1 1   22   17    0 o  234.039   7.7829  373.588   24.371  ?   373.588   24.371   0.0000   0.0000  234.039   7.7829  234.039   7.7829 0.000000 0.000000     ? 
1 1 1   22   17    1 o  101.295   5.8174   71.051   7.8722  ?    63.564   11.080   78.681   11.186   95.747   8.6280  106.844   7.8057 -11.09700 11.63487     ? 
1 1 1   22   17    2 o   58.989   7.8966   27.438   5.5732  ?    18.954   9.6758   31.651   6.8178   50.144   13.902   67.833   7.4934 -17.68904 15.79313     ? 
1 1 1   22   17    3 o   54.383   7.8268   23.505   5.2059  ?    15.518   9.1040   27.385   6.3458   45.678   13.740   63.087   7.4993 -17.40925 15.65369     ? 
1 1 1   22   17    4 o  147.325   5.2758  151.982   10.133  ?   136.388   15.827  162.814   13.192  140.300   8.4104  154.350   6.3720 -14.04956 10.55162     ? 
1 1 1   22   17    5 o   73.194   6.0353   36.476   5.7999  ?    40.608   9.3868   33.924   7.3764   76.292   9.1731   70.097   7.8455 6.194763 12.07053     ? 
1 1 1   22   17    6 o   37.458   7.8469   9.7694   4.0777  ?    11.923   6.9055   8.6163   5.0526   40.316   11.931   34.601   10.196 5.715427 15.69386     ? 
1 1 1   22   17    7 o   45.561   7.2297   16.085   4.3769  ?    9.9396   7.0350   19.965   5.5907   37.383   12.203   53.738   7.7564 -16.35487 14.45947     ? 
1 1 1   22   17    8 o   60.095   6.5699   25.842   5.0328  ?    24.666   7.9320   26.635   6.5113   58.180   10.553   62.010   7.8286 -3.830124 13.13985     ? 
1 1 1   22   17    9 o   67.815   5.6873   31.753   5.0967  ?    33.138   7.9844   30.800   6.6212   68.873   8.6431   66.758   7.3945 2.115334 11.37464     ? 
1 1 1   22   17   10 o   47.376   7.8142   18.748   4.6817  ?    10.101   9.1264   21.836   5.4540   38.536   13.854   56.217   7.2331 -17.68146 15.62838     ? 
1 1 1   22   17   11 o   70.874   6.6935   35.756   5.8244  ?    34.684   10.491   36.233   7.0027   69.350   11.279   72.397   7.2114 -3.047089 13.38710     ? 
1 1 1   22   17   12 o   71.172   5.8931   36.259   5.4275  ?    31.268   8.5030   39.690   7.0506   66.497   9.5334   75.847   6.9305 -9.350311 11.78628     ? 
1 1 1   22   17   13 o   56.726   7.0425   23.003   5.2402  ?    24.919   7.7927   21.422   7.0799   59.292   9.7987   54.160   10.118 5.131241 14.08496     ? 
1 1 1   22   17   14 o  128.363   5.3853  113.916   9.2461  ?   102.668   12.763  126.338   13.413  121.595   7.8256  135.130   7.4003 -13.53480 10.77055     ? 
1 1 1   22   17   15 o   87.823   5.7483   53.297   6.6125  ?    55.674   10.643   51.803   8.4386   89.079   8.9080   86.568   7.2676 2.511299 11.49654     ? 
1 1 1   22   17   16 o   37.353   8.2527   10.229   4.5094  ?    9.6488   7.4587   10.563   5.6613   36.905   12.577   37.800   10.689 -0.8955002 16.50540     ? 
1 1 1   22   17   17 o  115.222   5.2526   91.822   8.0417  ?    96.412   12.356   88.450   10.592  117.465   7.8425  112.978   6.9895 4.487038 10.50516     ? 
1 1 1   22   17   18 o   90.937   5.8909   56.231   7.0585  ?    70.906   11.304   46.852   9.0369  100.286   8.4034   81.589   8.2578 18.69750 11.78170     ? 
1 1 1   22   17   19 o   69.466   6.2037   32.795   5.5778  ?    39.707   9.4990   29.157   6.8909   74.494   9.5067   64.438   7.9728 10.05669 12.40739     ? 
1 1 1   22   17   20 o   55.547   10.476   25.115   7.8293  ?    23.723   12.854   25.936   9.8718   53.408   16.383   57.686   13.062 -4.277977 20.95258     ? 
1 1 1   22   17   21 o   43.322   7.9245   16.592   4.9204  ?    3.6733   10.396   20.322   5.5857   32.824   13.832   53.821   7.7374 -20.99791 15.84898     ? 
1 1 1   22   17   22 o   60.651   8.1550   26.402   5.8213  ?    31.490   11.320   24.573   6.7877   62.633   13.842   58.669   8.6256 3.964466 16.30996     ? 
1 1 1   22   17   23 o   28.349   8.2719   3.1652   5.0582  ?    5.2769   7.7939   1.6284   6.6486   30.874   12.374   25.824   10.980 5.050827 16.54376     ? 
1 1 1   22   17   24 o   40.451   7.8858   10.453   5.3467  ?    24.387   8.1997   0.1467   7.0520   55.873   11.329   25.029   10.972 30.84426 15.77156     ? 
1 1 1   22   17   25 o   41.453   9.5708   10.198   5.9248  ?    25.344   11.423   4.6231   6.9298   53.791   15.174   29.115   11.669 24.67543 19.14154     ? 
1 1 1   22   17   26 o   42.549   10.006   15.629   6.4472  ?    14.662   12.017   16.020   7.6397   41.205   15.691   43.892   12.419 -2.687080 20.01117     ? 
1 1 1   22   17   27 o   47.280   9.0814   18.413   6.1496  ?    11.878   8.2720   26.487   9.1947   37.925   13.230   56.635   12.444 -18.71027 18.16285     ? 
1 1 1   22   17   28 o   30.028   8.7428   4.2062   6.2933  ?    9.3244   7.2526 -11.3914   12.661   34.362   12.350   25.694   12.378 8.667789 17.48565     ? 
1 1 1   22   17   29 o   39.043   9.5348   14.098   6.2527  ?    16.419   7.9559   10.348   10.112   42.854   12.834   35.232   14.104 7.622940 19.06966     ? 
1 1 1   22   18    0 o   49.105   13.499   20.042   7.6880  ?    20.042   7.6880   0.0000   0.0000   49.105   13.499   49.105   13.499 0.000000 0.000000     ? 
1 1 1   22   18    1 o  109.330   5.3173   82.256   7.7664  ?    87.709   11.629   77.866   10.434  112.498   7.7068  106.162   7.3279 6.335617 10.63450     ? 
1 1 1   22   18    2 o   93.604   5.7301   63.161   6.7298  ?    53.791   11.232   68.408   8.4056   87.316   9.5905   99.891   6.2736 -12.57417 11.46023     ? 
1 1 1   22   18    3 o   29.789   7.4713   5.7771   3.6923  ?    3.9658   6.4064   6.6779   4.5181   28.775   11.320   30.802   9.7541 -2.026720 14.94266     ? 
1 1 1   22   18    4 o   60.408   6.1076   25.141   4.9077  ?    28.702   7.5562   22.543   6.4543   64.004   8.8019   56.812   8.4700 7.191452 12.21529     ? 
1 1 1   22   18    5 o   37.071   7.4847   9.7226   3.8429  ?    12.196   6.1863   8.1688   4.9039   40.521   11.069   33.620   10.078 6.900497 14.96945     ? 
1 1 1   22   18    6 o   73.771   5.6699   38.656   5.4716  ?    33.189   8.3121   42.837   7.2684   68.715   9.0186   78.827   6.8745 -10.11286 11.33987     ? 
1 1 1   22   18    7 o   60.565   6.8471   26.201   5.4263  ?    29.229   7.8746   23.464   7.4879   64.442   9.1104   56.688   10.224 7.754082 13.69428     ? 
1 1 1   22   18    8 o   36.557   7.2551   10.224   3.8039  ?    6.4403   6.2588   12.441   4.7901   31.732   11.464   41.382   8.8947 -9.649117 14.51021     ? 
1 1 1   22   18    9 o  112.233   5.0564   87.418   7.5531  ?    83.550   11.247   90.596   10.194  109.726   7.6416  114.739   6.6239 -5.012436 10.11286     ? 
1 1 1   22   18   10 o   84.274   5.6554   47.773   6.2641  ?    57.950   10.181   41.573   7.9461   91.128   8.3294   77.420   7.6520 13.70744 11.31073     ? 
1 1 1   22   18   11 o   57.682   7.6210   24.300   5.2306  ?    23.870   9.6502   24.480   6.2241   55.983   13.086   59.381   7.8146 -3.397717 15.24198     ? 
1 1 1   22   18   12 o   33.312   7.9714   7.9253   4.0965  ?    3.5672   8.4868   9.2491   4.6775   31.048   12.739   35.576   9.5862 -4.528646 15.94274     ? 
1 1 1   22   18   13 o   57.343   7.0891   25.562   4.9418  ?    17.726   7.9862   30.423   6.2908   48.337   12.290   66.349   7.0689 -18.01140 14.17819     ? 
1 1 1   22   18   14 o   43.169   8.4894   14.271   5.1083  ?    12.527   7.7823   15.591   6.7713   40.808   12.785   45.529   11.172 -4.720760 16.97870     ? 
1 1 1   22   18   15 o   27.681   7.6908   3.7485   4.2641  ?   -0.4865   7.4096   5.8454   5.2139   25.652   11.246   29.711   10.494 -4.059862 15.38160     ? 
1 1 1   22   18   16 o   85.845   5.7724   50.771   6.5347  ?    57.685   10.450   46.332   8.3738   90.311   8.6271   81.379   7.6716 8.931961 11.54471     ? 
1 1 1   22   18   17 o   44.557   7.4345   16.903   4.6602  ?    6.1681   8.1613   22.096   5.6766   32.886   12.823   56.228   7.5268 -23.34252 14.86893     ? 
1 1 1   22   18   18 o  109.135   7.7821   81.080   10.853  ?   126.803   17.898   54.495   13.648  132.551   10.067   85.719   11.870 46.83134 15.56418     ? 
1 1 1   22   18   19 o  125.038   5.1895  108.281   8.6419  ?   117.044   13.195  101.699   11.436  129.240   7.6119  120.836   7.0557 8.403519 10.37903     ? 
1 1 1   22   18   20 o   53.433   7.5194   19.728   5.2259  ?    32.519   8.5961   12.228   6.5819   67.033   9.5608   39.833   11.608 27.20007 15.03875     ? 
1 1 1   22   18   21 o   24.213   6.8599   1.9605   3.7981  ?   -8.1531   7.4638   5.4945   4.4121   20.376   9.7331   28.050   9.6694 -7.673769 13.71971     ? 
1 1 1   22   18   22 o   61.168   7.7954   27.719   5.8495  ?    31.628   10.437   25.928   7.0632   62.606   12.859   59.730   8.8163 2.875877 15.59084     ? 
1 1 1   22   18   23 o   54.559   8.7595   23.067   6.1658  ?    29.327   9.9449   19.158   7.8584   60.273   12.702   48.844   12.066 11.42918 17.51905     ? 
1 1 1   22   18   24 o   34.535   8.5156   8.7825   5.0134  ?    12.830   7.2980   5.1658   6.8990   39.594   12.377   29.477   11.699 10.11732 17.03115     ? 
1 1 1   22   18   25 o   51.157   8.5150   21.704   5.7640  ?    19.020   8.4444   24.045   7.8872   47.356   12.931   54.957   11.082 -7.600967 17.02991     ? 
1 1 1   22   18   26 o   44.737   8.4402   17.788   6.1711  ?    3.9790   9.7990   26.864   7.9444   30.843   13.228   58.631   10.487 -27.78837 16.88034     ? 
1 1 1   22   18   27 o   38.464   9.6091   12.608   6.1782  ?    15.988   9.3912   10.030   8.2034   41.907   14.113   35.022   13.045 6.884689 19.21819     ? 
1 1 1   22   18   28 o   22.538   7.2943  -2.1217   5.0423  ?   -5.2394   7.3689   0.6233   6.9144   20.916   9.8989   24.161   10.716 -3.244236 14.58870     ? 
1 1 1   22   19    0 o   75.800   8.4388   40.705   8.3077  ?    40.705   8.3077   0.0000   0.0000   75.800   8.4388   75.800   8.4388 0.000000 0.000000     ? 
1 1 1   22   19    1 o   22.633   6.1983   1.0016   3.0766  ?   -3.7800   4.4648   5.3247   4.2454   17.130   7.9774   28.136   9.4888 -11.00511 12.39663     ? 
1 1 1   22   19    2 o   45.263   7.9175   14.722   4.7227  ?    18.799   7.5481   12.099   6.0540   50.152   11.470   40.374   10.917 9.778648 15.83507     ? 
1 1 1   22   19    3 o   39.059   7.9253   11.318   4.3125  ?    10.770   6.9498   11.661   5.4993   38.362   12.092   39.756   10.248 -1.393776 15.85051     ? 
1 1 1   22   19    4 o   68.693   6.8493   34.668   5.7642  ?    21.263   8.0464   48.800   8.2615   53.386   11.571   83.999   7.3326 -30.61316 13.69862     ? 
1 1 1   22   19    5 o   99.713   5.5714   69.172   7.4390  ?    71.840   10.374   66.349   10.673  101.816   7.5963   97.609   8.1521 4.206673 11.14276     ? 
1 1 1   22   19    6 o   64.459   6.4006   29.404   5.4804  ?    25.462   7.8678   33.119   7.6382   59.986   9.7786   68.931   8.2614 -8.944523 12.80120     ? 
1 1 1   22   19    7 o   66.470   5.8137   30.785   5.0660  ?    30.817   8.0502   30.765   6.5186   66.229   9.0623   66.711   7.2850 -0.4823151 11.62739     ? 
1 1 1   22   19    8 o   72.781   5.7496   36.450   5.5452  ?    39.848   8.6699   34.098   7.2137   75.466   8.5653   70.097   7.6724 5.369041 11.49913     ? 
1 1 1   22   19    9 o   44.010   7.4839   14.778   4.2983  ?    12.345   7.0560   16.213   5.4200   40.644   12.067   47.376   8.8549 -6.732441 14.96772     ? 
1 1 1   22   19   10 o   24.399   6.5012   2.5235   3.3709  ?   -6.0813   6.2575   6.0417   4.0012   19.570   9.2188   29.228   9.1692 -9.658327 13.00231     ? 
1 1 1   22   19   11 o   58.484   6.7542   24.203   5.2736  ?    26.199   7.9386   22.627   7.0554   60.544   9.7756   56.423   9.3226 4.121262 13.50831     ? 
1 1 1   22   19   12 o   60.380   8.0284   26.643   6.0196  ?    28.533   10.433   25.699   7.3701   60.633   13.203   60.127   9.1385 0.5053902 16.05689     ? 
1 1 1   22   19   13 o   31.079   7.6236   6.8258   4.1808  ?   -2.8054   8.8299   9.6089   4.7466   26.154   11.815   36.004   9.6380 -9.850294 15.24730     ? 
1 1 1   22   19   14 f   91.249   5.8198   58.768   7.0991  ?    56.813   10.353   60.503   9.7530   89.605   8.6143   92.893   7.8277 -3.288284 11.63953     ? 
1 1 1   22   19   15 o   50.133   7.0360   22.370   5.5377  ?   -1.5846   8.9416   37.275   7.0532   27.116   12.097   73.150   7.1887 -46.03395 14.07192     ? 
1 1 1   22   19   16 o   68.925   8.3005   36.888   6.7874  ?    31.955   11.954   39.234   8.2453   63.259   14.411   74.590   8.2414 -11.33141 16.60103     ? 
1 1 1   22   19   17 o   33.994   6.6265   8.9151   3.9786  ?   -2.9861   6.8617   14.943   4.8832   22.644   10.303   45.344   8.3363 -22.69966 13.25294     ? 
1 1 1   22   19   18 o   49.392   7.4890   19.283   4.7513  ?    14.804   7.7836   21.943   5.9985   43.210   12.633   55.574   8.0471 -12.36464 14.97798     ? 
1 1 1   22   19   19 o   39.416   7.0861   13.026   4.3694  ?    2.8988   7.4034   18.439   5.4126   28.039   11.736   50.792   7.9448 -22.75357 14.17228     ? 
1 1 1   22   19   20 o   49.500   7.9048   19.165   5.0232  ?    19.218   8.0932   19.132   6.4064   48.806   12.352   50.195   9.8673 -1.388996 15.80953     ? 
1 1 1   22   19   21 o   81.093   5.8094   47.263   6.2548  ?    48.071   9.5641   46.660   8.2679   81.308   8.7698   80.877   7.6215 0.4301758 11.61883     ? 
1 1 1   22   19   22 o   44.752   8.1980   13.255   4.7607  ?    25.915   9.0141   8.3583   5.6063   56.496   12.249   33.008   10.900 23.48799 16.39592     ? 
1 1 1   22   19   23 o   53.629   8.2353   21.717   5.4105  ?    28.256   9.8470   18.889   6.4756   58.060   12.971   49.198   10.150 8.862278 16.47058     ? 
1 1 1   22   19   24 o   49.058   8.2675   19.421   5.4197  ?    24.650   7.9913   14.968   7.3750   55.686   11.089   42.430   12.266 13.25652 16.53505     ? 
1 1 1   22   19   25 o   53.895   8.0161   23.784   5.7042  ?    19.123   8.3070   27.943   7.8466   47.181   12.801   60.609   9.6521 -13.42867 16.03214     ? 
1 1 1   22   19   26 o   26.646   8.1405   2.3371   5.4668  ?   -1.9031   8.6800   5.1249   7.0381   24.729   11.377   28.564   11.646 -3.834970 16.28109     ? 
1 1 1   22   20    0 o   85.386   9.4639   51.978   10.499  ?    0.0000   0.0000   51.978   10.499   85.386   9.4639   85.386   9.4639 -0.000000 0.000000     ? 
1 1 1   22   20    1 o   94.563   6.1600   62.872   7.8124  ?    62.903   11.127   62.841   10.971   94.555   8.7734   94.571   8.6494 -0.1579285E-01 12.32005     ? 
1 1 1   22   20    2 o   50.551   6.8658   18.571   4.5271  ?    23.411   6.5067   14.030   6.3028   57.787   8.3946   43.315   10.867 14.47250 13.73166     ? 
1 1 1   22   20    3 o   50.887   7.1736   18.185   4.5458  ?    22.411   7.8128   16.023   5.5894   54.883   10.996   46.891   9.2154 7.991062 14.34729     ? 
1 1 1   22   20    4 o   67.140   6.6301   32.177   5.8281  ?    31.080   9.1891   32.915   7.5382   65.741   10.421   68.539   8.1998 -2.798645 13.26028     ? 
1 1 1   22   20    5 o   58.233   7.8722   24.861   6.0047  ?    20.673   8.1861   29.738   8.8348   52.140   11.960   64.326   10.240 -12.18578 15.74437     ? 
1 1 1   22   20    6 o   67.008   6.6057   31.900   5.8979  ?    36.889   8.5366   27.344   8.1581   72.226   8.8118   61.790   9.8433 10.43570 13.21134     ? 
1 1 1   22   20    7 o   57.747   7.1623   24.297   5.4158  ?    24.374   7.9490   24.230   7.3988   57.229   10.750   58.266   9.4672 -1.037518 14.32469     ? 
1 1 1   22   20    8 o   78.116   6.2110   43.576   6.4374  ?    37.340   9.2326   49.476   8.9803   72.265   9.5251   83.967   7.9737 -11.70161 12.42208     ? 
1 1 1   22   20    9 o   79.467   6.1958   45.057   6.5397  ?    38.808   9.3519   51.038   9.1484   73.681   9.4628   85.252   8.0005 -11.57053 12.39163     ? 
1 1 1   22   20   10 o   38.635   8.5068   10.867   4.8276  ?    13.647   7.6147   8.9980   6.2426   42.143   12.541   35.127   11.497 7.016602 17.01357     ? 
1 1 1   22   20   11 o   95.830   5.7873   64.709   7.4328  ?    62.193   10.551   67.189   10.473   93.869   8.3800   97.792   7.9842 -3.922409 11.57465     ? 
1 1 1   22   20   12 o  109.561   7.1129   86.374   10.368  ?   101.481   15.078   72.824   14.280  119.088   9.4393  100.033   10.643 19.05475 14.22574     ? 
1 1 1   22   20   13 o   54.171   8.5845   21.787   5.9406  ?    26.370   9.7603   19.090   7.4871   58.261   12.836   50.080   11.402 8.180111 17.16891     ? 
1 1 1   22   20   14 o   32.023   6.7755   7.7119   3.7599  ?   -1.2525   6.5365   12.145   4.5964   23.393   10.395   40.653   8.6927 -17.26076 13.55095     ? 
1 1 1   22   20   15 o   38.476   8.3251   11.514   4.7547  ?    9.3090   7.2969   13.142   6.2681   35.636   12.426   41.315   11.082 -5.678707 16.65018     ? 
1 1 1   22   20   16 o   35.736   8.5717   9.4117   5.2416  ?    13.751   7.1015   4.2190   7.7688   41.640   12.036   29.833   12.208 11.80731 17.14342     ? 
1 1 1   22   20   17 o   38.432   8.0532   11.830   4.6349  ?    7.8007   7.0615   14.879   6.1434   33.093   12.143   43.771   10.581 -10.67738 16.10641     ? 
1 1 1   22   20   18 o   41.134   7.8320   12.218   4.4292  ?    19.018   7.2848   8.2295   5.5789   49.211   11.278   33.057   10.871 16.15407 15.66404     ? 
1 1 1   22   20   19 o   29.657   7.5474   4.2422   3.8959  ?    11.199   6.7387   0.7496   4.7747   37.602   11.913   21.711   9.2703 15.89062 15.09486     ? 
1 1 1   22   20   20 o   73.703   6.2820   40.406   6.0439  ?    37.831   9.4771   42.171   7.8467   70.845   9.9734   76.562   7.6410 -5.717514 12.56393     ? 
1 1 1   22   20   21 o   67.346   6.3990   33.007   5.6655  ?    37.263   9.1366   30.348   7.2215   70.322   9.6865   64.369   8.3642 5.953049 12.79796     ? 
1 1 1   22   20   22 o   45.440   7.6568   19.558   5.2203  ?    4.4296   9.6182   25.875   6.2154   31.071   13.209   59.810   7.7477 -28.73874 15.31370     ? 
1 1 1   22   20   23 o   75.951   6.8156   43.136   6.4830  ?    45.741   11.450   41.907   7.8651   76.023   11.229   75.879   7.7278 0.1442795 13.63123     ? 
1 1 1   22   20   24 o   68.908   7.9280   38.481   6.9742  ?    40.268   11.155   37.334   8.9361   68.429   12.618   69.387   9.6017 -0.9574814 15.85606     ? 
1 1 1   22   21    0 o  125.822   7.9000  109.834   13.212  ?   109.834   13.212   0.0000   0.0000  125.822   7.9000  125.822   7.9000 0.000000 0.000000     ? 
1 1 1   22   21    1 o   38.913   8.1412   11.881   4.9000  ?    15.818   6.1974   5.3155   8.0029   46.000   10.301   31.826   12.610 14.17381 16.28236     ? 
1 1 1   22   21    2 o   58.736   9.5273   26.251   7.0453  ?    24.428   8.6485   29.847   12.147   56.690   11.759   60.782   14.993 -4.091770 19.05459     ? 
1 1 1   22   21    3 o   43.786   7.4319   15.018   4.4343  ?    9.9377   7.1821   18.147   5.6370   36.832   12.342   50.741   8.2826 -13.90931 14.86381     ? 
1 1 1   22   21    4 o   70.386   6.5019   36.413   5.8558  ?    30.632   9.3032   40.205   7.5360   64.878   10.691   75.894   7.4031 -11.01534 13.00373     ? 
1 1 1   22   21    5 o   23.274   6.7740   0.2757   3.1989  ?    5.0736   6.0007  -1.6292   3.7810   29.346   11.109   17.203   7.7549 12.14287 13.54798     ? 
1 1 1   22   21    6 o   49.961   6.9130   19.523   4.2966  ?    13.956   7.0619   22.795   5.4140   42.679   11.893   57.243   7.0513 -14.56446 13.82596     ? 
1 1 1   22   21    7 o   41.731   7.5698   12.125   4.1551  ?    17.647   7.0619   9.2009   5.1386   48.259   11.136   35.204   10.256 13.05479 15.13963     ? 
1 1 1   22   21    8 o   81.059   22.612   96.795   41.097  ?    37.027   58.159  156.402   58.081   61.062   28.554  101.055   35.069 -39.99265 45.22326     ? 
1 1 1   22   21    9 o  127.603   5.7349  114.256   9.7802  ?   101.689   13.401  128.577   14.306  119.960   8.3288  135.247   7.8860 -15.28727 11.46987     ? 
1 1 1   22   21   10 o   16.339   5.5013  -3.7639   2.8721  ?   -9.2457   6.2352  -2.2875   3.2358   17.665   8.5530   15.012   6.9212 2.652567 11.00263     ? 
1 1 1   22   21   11 o   30.813   7.1680   6.9407   3.2803  ?    4.9618   6.4646   7.6269   3.8068   29.495   11.437   32.132   8.6438 -2.637302 14.33599     ? 
1 1 1   22   21   12 o   41.770   6.9882   14.937   4.0733  ?    6.0413   7.1544   19.203   4.9548   31.271   12.058   52.269   7.0673 -20.99798 13.97645     ? 
1 1 1   22   21   13 o   39.175   7.7242   11.640   4.0351  ?    12.922   7.0374   11.012   4.9251   40.325   12.069   38.024   9.6428 2.301254 15.44842     ? 
1 1 1   22   21   14 o   46.055   8.2007   18.307   4.9425  ?    11.436   9.9452   20.561   5.6956   38.524   14.360   53.587   7.9243 -15.06290 16.40144     ? 
1 1 1   22   21   15 o   21.808   6.5028   1.4138   2.9529  ?   -0.6251   6.0901   2.0405   3.3764   22.800   10.088   20.816   8.2086 1.983654 13.00562     ? 
1 1 1   22   21   16 o   30.728   8.2183   5.6350   4.8528  ?    1.8183   6.7964   9.6046   6.9312   26.094   11.099   35.362   12.123 -9.267759 16.43658     ? 
1 1 1   22   21   17 o   37.422   8.4267   10.895   4.7021  ?    13.302   7.4224   9.2817   6.0770   40.309   12.463   34.536   11.345 5.772907 16.85345     ? 
1 1 1   22   21   18 o   40.696   8.3586   13.312   4.6522  ?    14.319   8.0828   12.812   5.6890   41.182   13.047   40.210   10.452 0.9725838 16.71715     ? 
1 1 1   22   21   19 o   47.276   8.6182   18.624   5.4855  ?    17.585   8.3638   19.407   7.2667   45.449   13.040   49.103   11.272 -3.653732 17.23648     ? 
1 1 1   22   21   20 o   32.137   6.7066   8.5061   3.8114  ?   -2.1257   7.0264   12.939   4.5369   22.868   10.413   41.405   8.4551 -18.53724 13.41327     ? 
1 1 1   22   21   21 o   40.476   8.2708   13.309   4.5666  ?    15.029   7.8528   12.429   5.6134   41.694   12.807   39.257   10.469 2.437347 16.54151     ? 
1 1 1   22   21   22 o   25.746   7.5441   3.3974   3.7175  ?    3.5111   8.0118   3.3661   4.1966   27.890   11.961   23.601   9.1972 4.289604 15.08824     ? 
1 1 1   22   22    0 o   35.494   14.428   12.467   6.7384  ?    0.0000   0.0000   12.467   6.7384   35.494   14.428   35.494   14.428 -0.000000 0.000000     ? 
1 1 1   22   22    1 o   23.725   7.3217   0.1029   4.1386  ?   -0.5153   7.4013   0.3841   4.9920   25.430   11.192   22.020   9.4423 3.410788 14.64331     ? 
1 1 1   22   22    2 o   71.687   6.1185   36.558   5.8770  ?    38.918   8.4494   34.346   8.1799   73.993   8.5136   69.382   8.7898 4.611099 12.23691     ? 
1 1 1   22   22    3 o   45.898   8.2825   16.708   5.0670  ?    14.121   8.3359   18.223   6.3812   42.412   13.223   49.384   9.9770 -6.972675 16.56496     ? 
1 1 1   22   22    4 o   85.232   6.2441   51.314   7.0037  ?    55.496   11.188   48.620   8.9811   87.614   9.5203   82.849   8.0821 4.765968 12.48823     ? 
1 1 1   22   22    5 o   34.777   7.2084   6.3482   3.4230  ?    16.296   6.8908   3.0895   3.9440   45.930   11.270   23.623   8.9909 22.30693 14.41689     ? 
1 1 1   22   22    6 o   36.662   7.2888   10.814   3.7999  ?    6.7225   6.6989   12.756   4.6141   31.771   11.797   41.552   8.5637 -9.781143 14.57751     ? 
1 1 1   22   22    7 o   49.429   6.8063   17.645   4.1812  ?    20.916   7.1733   15.962   5.1457   52.319   10.586   46.540   8.5585 5.778648 13.61262     ? 
1 1 1   22   22    8 o   31.797   7.6086   7.3666   3.7006  ?    6.8898   6.7141   7.5747   4.4352   31.800   11.810   31.793   9.5964 0.6887436E-02 15.21717     ? 
1 1 1   22   22    9 o   67.764   5.9930   33.050   5.2873  ?    33.591   8.5689   32.717   6.7189   67.626   9.4469   67.903   7.3771 -0.2765427 11.98606     ? 
1 1 1   22   22   10 o   80.699   5.7275   46.956   6.0305  ?    45.771   9.6124   47.726   7.7441   79.194   9.0493   82.203   7.0235 -3.009003 11.45509     ? 
1 1 1   22   22   11 o   70.323   6.0472   36.314   5.4567  ?    33.500   8.8815   38.021   6.9160   67.268   9.8435   73.377   7.0270 -6.108910 12.09437     ? 
1 1 1   22   22   12 o   22.427   6.4583   1.8817   3.1476  ?   -4.9006   6.5142   3.9475   3.5952   20.391   9.5418   24.463   8.7058 -4.072908 12.91652     ? 
1 1 1   22   22   13 o   47.122   7.5773   16.799   4.3745  ?    18.792   8.0285   15.957   5.2169   48.026   12.384   46.217   8.7357 1.808895 15.15466     ? 
1 1 1   22   22   14 o   24.871   7.0188   3.1639   3.5639  ?   -1.1029   6.6943   4.8515   4.2100   23.219   10.405   26.522   9.4227 -3.303242 14.03752     ? 
1 1 1   22   22   15 o   43.155   8.7803   13.808   4.6516  ?    19.415   10.034   12.274   5.2498   46.705   14.499   39.606   9.9073 7.099316 17.56060     ? 
1 1 1   22   22   16 o   41.909   7.9902   13.886   4.2993  ?    14.948   8.0713   13.465   5.0799   41.988   12.999   41.830   9.2953 0.1575928 15.98031     ? 
1 1 1   22   22   17 o   38.370   8.2987   10.751   4.7214  ?    17.952   7.7938   6.5768   5.9342   46.439   12.312   30.301   11.130 16.13740 16.59736     ? 
1 1 1   22   22   18 f   16.529   5.6005  -3.6782   2.9296  ?   -7.9563   6.5412  -2.6048   3.2766   18.449   8.8901   14.610   6.8137 3.839372 11.20095     ? 
1 1 1   22   22   19 o   43.858   8.7737   16.961   5.4812  ?    14.027   8.1483   19.386   7.4077   39.714   13.141   48.002   11.628 -8.287670 17.54735     ? 
1 1 1   22   22   20 o   65.677   7.1549   32.255   5.9269  ?    47.937   9.6991   22.910   7.4875   78.846   9.1713   52.508   10.984 26.33769 14.30971     ? 
1 1 1   22   23    0 o   99.150   7.6861   69.143   10.080  ?    0.0000   0.0000   69.143   10.080   99.150   7.6861   99.150   7.6861 -0.000000 0.000000     ? 
1 1 1   22   23    1 o   80.717   5.6206   46.703   6.0747  ?    43.873   8.6085   49.510   8.5735   78.102   8.2175   83.332   7.6705 -5.229256 11.24114     ? 
1 1 1   22   23    2 o   71.566   5.8843   36.997   5.6277  ?    35.162   8.1623   38.660   7.7698   69.613   8.7416   73.518   7.8793 -3.904373 11.76860     ? 
1 1 1   22   23    3 o   59.108   7.9589   30.036   5.6454  ?    18.623   9.6547   35.965   6.9591   46.983   14.154   71.234   7.2835 -24.25156 15.91782     ? 
1 1 1   22   23    4 o   71.427   6.0605   36.251   5.3710  ?    38.704   9.7132   35.171   6.4462   72.169   10.034   70.685   6.7991 1.483734 12.12094     ? 
1 1 1   22   23    5 o   19.460   5.7206   1.5647   1.9126  ?   -2.4297   5.7198   2.0675   2.0294   20.612   9.3892   18.307   6.5380 2.305527 11.44128     ? 
1 1 1   22   23    6 f  102.434   6.4384   75.114   8.5735  ?    70.349   10.743   83.472   14.227   98.945   8.0950  105.923   10.014 -6.977943 12.87675     ? 
1 1 1   22   23    7 o   73.571   7.1998   39.333   6.9858  ?    34.321   8.9369   47.206   11.201   68.000   9.7984   79.142   10.552 -11.14206 14.39968     ? 
1 1 1   22   23    8 o   26.819   7.6073   1.8997   4.4689  ?   -2.8704   5.9783   7.9406   6.7278   20.708   9.4956   32.930   11.888 -12.22150 15.21461     ? 
1 1 1   22   23    9 o   44.291   9.4015   16.617   6.0541  ?    17.789   8.1775   15.195   9.0058   46.248   12.765   42.333   13.806 3.914501 18.80309     ? 
1 1 1   22   23   10 o   49.530   9.0254   21.098   6.1379  ?    24.520   8.0931   16.465   9.4172   55.517   11.254   43.543   14.113 11.97484 18.05083     ? 
1 1 1   22   23   11 o   28.782   8.2608   4.2680   5.0417  ?    2.0285   6.9956   6.6883   7.2725   26.225   11.210   31.340   12.137 -5.115099 16.52155     ? 
1 1 1   22   23   12 o   86.982   7.1980   58.207   8.1555  ?    60.742   10.575   54.487   12.811   90.764   8.6864   83.201   11.480 7.563423 14.39608     ? 
1 1 1   22   23   13 o   50.078   9.2201   21.968   6.4316  ?    26.312   8.5058   16.168   9.8280   57.277   11.472   42.880   14.437 14.39712 18.44012     ? 
1 1 1   22   23   14 o   37.923   8.0131   8.8042   4.0309  ?    19.511   8.2551   5.4521   4.6190   48.135   12.628   27.711   9.8671 20.42412 16.02612     ? 
1 1 1   22   23   15 o   28.739   6.6205   6.8371   2.7253  ?   -2.2209   8.5360   7.8653   2.8758   24.823   11.369   32.654   6.7874 -7.831430 13.24106     ? 
1 1 1   22   23   16 o   42.828   7.5557   16.338   4.3384  ?    10.546   8.2251   18.571   5.1066   35.332   13.081   50.325   7.5653 -14.99292 15.11132     ? 
1 1 1   22   23   17 o   36.593   8.2912   10.630   4.3701  ?    15.012   7.7646   8.5984   5.2870   40.791   12.769   32.396   10.579 8.394169 16.58237     ? 
1 1 1   22   24    0 o   28.080   13.318   8.5375   5.7028  ?    8.5375   5.7028   0.0000   0.0000   28.080   13.318   28.080   13.318 0.000000 0.000000     ? 
1 1 1   22   24    1 o   20.982   6.1686   1.2359   2.8272  ?    2.4355   4.4409   0.4183   3.6660   23.037   9.3027   18.928   8.1034 4.109085 12.33717     ? 
1 1 1   22   24    2 o   23.224   6.2276   3.0798   2.8530  ?   -1.3792   5.1839   5.0171   3.4170   20.226   9.1024   26.223   8.5017 -5.997061 12.45524     ? 
1 1 1   22   24    3 o   69.410   8.5684   33.066   7.0810  ?    26.290   8.1364   54.218   14.376   57.691   10.915   81.129   13.212 -23.43759 17.13686     ? 
1 1 1   22   24    4 o   37.022   10.439   10.217   7.0348  ?    9.1356   15.383   10.503   7.9104   37.870   16.409   36.173   12.909 1.697353 20.87811     ? 
1 1 1   22   24    5 o   46.907   9.1079   18.650   5.9224  ?    17.096   8.3787   20.201   8.3724   44.748   13.114   49.066   12.643 -4.318230 18.21573     ? 
1 1 1   22   24    6 o   45.341   9.2809   19.422   6.9784  ?    26.163   8.4427   4.8854   12.399   57.124   11.418   33.558   14.634 23.56551 18.56179     ? 
1 1 1   22   24    7 o   30.466   8.2997   4.8747   5.0544  ?    0.1483   6.7433   10.935   7.6355   24.213   10.669   36.719   12.717 -12.50537 16.59942     ? 
1 1 1   22   24    8 o   60.691   8.2905   28.755   6.4099  ?    24.340   8.2247   35.584   10.230   54.980   11.522   66.403   11.924 -11.42265 16.58096     ? 
1 1 1   22   24    9 o   54.191   9.1768   25.103   6.5758  ?    26.993   8.7297   22.624   9.9982   57.776   11.667   50.606   14.168 7.170128 18.35350     ? 
1 1 1   22   24   10 o   41.373   9.4241   15.023   6.0935  ?    17.495   7.9870   11.580   9.4256   45.355   12.651   37.391   13.972 7.963459 18.84824     ? 
1 1 1   22   24   11 o   41.363   7.9296   12.655   5.2711  ?    3.0586   7.0000   25.223   8.0107   26.884   11.341   55.842   11.086 -28.95836 15.85917     ? 
1 1 1   22   24   12 f   24.398   7.2782   1.2191   4.3637  ?   -3.5537   6.3414   5.5116   6.0139   20.409   9.5052   28.387   11.025 -7.977707 14.55637     ? 
1 1 1   22   24   13 o   75.254   7.7813   44.960   7.7191  ?    40.390   9.8800   52.121   12.367   71.230   10.341   79.279   11.630 -8.049042 15.56267     ? 
1 1 1   22   24   14 o   37.283   8.5112   9.8694   6.2791  ?   -4.0769   8.9912   23.146   8.7728   23.767   11.150   50.800   12.862 -27.03294 17.02231     ? 
1 1 1   22   25    0 o   21.495   14.225   0.4173   10.724  ?    0.0000   0.0000   0.4173   10.724   21.495   14.225   21.495   14.225 -0.000000 0.000000     ? 
1 1 1   22   25    1 o   27.124   8.3435   0.1890   3.4573  ?   -0.9983   3.6373   11.303   11.129   17.108   7.6679   37.139   14.821 -20.03078 16.68700     ? 
1 1 1   22   25    2 o   34.509   9.2171   7.1211   4.4979  ?    5.5623   4.8894   15.701   11.471   27.868   10.123   41.151   15.406 -13.28253 18.43417     ? 
1 1 1   22   25    3 o   38.237   9.4475   11.928   5.2215  ?    11.593   5.7918   13.381   12.067   37.616   10.868   38.858   15.456 -1.241428 18.89493     ? 
1 1 1   22   25    4 f   21.921   7.3725  -2.6499   4.2716  ?   -1.8563   4.6052  -7.5391   11.431   18.420   8.4038   25.422   12.116 -7.001955 14.74509     ? 
1 1 1   22   25    5 o   24.688   8.0648  -1.9951   4.9237  ?    2.9363   10.984  -3.2352   5.5081   30.255   13.459   19.120   8.8896 11.13411 16.12970     ? 
1 1 1   22   25    6 o   18.217   5.3825  -0.4295   2.4615  ?   -4.0870   3.4758   3.2504   3.4864   13.854   6.6244   22.581   8.4855 -8.726436 10.76508     ? 
1 1 1   22   25    7 o   36.005   9.8766   11.424   6.3793  ?    12.668   6.9089   4.2277   16.614   38.125   12.061   33.886   15.644 4.238731 19.75323     ? 
1 1 1   22   25    8 o   26.924   7.5213   4.0326   4.3706  ?    8.0140   5.8230  -1.1043   6.6141   31.450   11.092   22.398   10.162 9.051931 15.04259     ? 
1 1 1   23    0    1 o  153.360   8.1730  160.219   16.703  ?    0.0000   0.0000  160.219   16.703  153.360   8.1730  153.360   8.1730 0.000000 0.000000     ? 
1 1 1   23    0    2 o  155.357   8.0793  164.332   16.732  ?   164.332   16.732   0.0000   0.0000  155.357   8.0793  155.357   8.0793 -0.000000 0.000000     ? 
1 1 1   23    0    3 o   62.533   12.731   29.629   9.4479  ?    29.629   9.4479   0.0000   0.0000   62.533   12.731   62.533   12.731 -0.000000 0.000000     ? 
1 1 1   23    0    4 o   38.544   15.725   14.177   7.9959  ?    14.177   7.9959   0.0000   0.0000   38.544   15.725   38.544   15.725 -0.000000 0.000000     ? 
1 1 1   23    0    5 o   29.420   15.291   8.7051   7.8372  ?    8.7051   7.8372   0.0000   0.0000   29.420   15.291   29.420   15.291 -0.000000 0.000000     ? 
1 1 1   23    0    6 o  128.017   8.5353  112.297   14.506  ?   112.297   14.506   0.0000   0.0000  128.017   8.5353  128.017   8.5353 -0.000000 0.000000     ? 
1 1 1   23    0    7 o   44.606   12.459   19.446   7.2341  ?    20.905   8.6144   15.957   13.324   49.926   14.790   39.287   20.053 -0.000000 0.000000     ? 
1 1 1   23    0    8 o  158.022   8.0310  172.068   14.830  ?   171.379   17.332  173.954   28.657  158.568   8.1991  157.475   13.812 -0.000000 0.000000     ? 
1 1 1   23    0    9 o  131.703   11.002  125.993   18.288  ?   112.291   27.275  137.186   24.651  123.814   17.413  139.591   13.453 -0.000000 0.000000     ? 
1 1 1   23    0   10 o   39.058   13.620   11.013   9.9213  ?   -0.4961   12.845   28.035   15.621   24.648   16.052   53.468   22.007 0.000000 0.000000     ? 
1 1 1   23    0   11 o   24.861   11.295   1.1134   8.4102  ?   -1.6071   14.113   2.6115   10.473   25.199   16.555   24.524   15.371 -0.000000 0.000000     ? 
1 1 1   23    0   12 o   32.347   12.389   10.421   7.4415  ?    10.940   9.3911   9.5443   12.199   32.733   16.807   31.961   18.206 -0.000000 0.000000     ? 
1 1 1   23    0   13 o  216.166   9.7176  325.358   27.912  ?   321.850   39.547  328.839   39.400  214.930   13.850  217.402   13.635 0.000000 0.000000     ? 
1 1 1   23    0   14 o  210.936   9.7302  310.661   27.257  ?   307.776   38.729  313.493   38.368  209.871   13.898  212.001   13.622 0.000000 0.000000     ? 
1 1 1   23    0   15 o   27.512   10.988   7.1073   6.0619  ?    3.2623   11.928   8.4461   7.0386   26.221   16.421   28.803   14.604 0.000000 0.000000     ? 
1 1 1   23    0   16 o  147.583   7.9563  145.506   13.774  ?   164.092   27.137  139.055   15.987  152.663   13.495  142.502   8.4316 0.000000 0.000000     ? 
1 1 1   23    0   17 o  164.380   8.6458  190.900   17.507  ?   180.074   30.319  196.316   21.443  159.587   14.436  169.174   9.5188 0.000000 0.000000     ? 
1 1 1   23    0   18 o   34.219   11.890   12.191   7.2471  ?    4.2762   12.695   16.018   8.8266   27.591   17.128   40.847   16.497 0.000000 0.000000     ? 
1 1 1   23    0   19 o  173.770   8.4872  209.847   18.396  ?   212.600   31.916  208.478   22.511  173.489   13.922  174.052   9.7118 0.000000 0.000000     ? 
1 1 1   23    0   20 o   81.142   9.7274   49.329   9.5888  ?    53.971   13.531   44.646   13.590   85.949   12.511   76.335   14.899 -0.000000 0.000000     ? 
1 1 1   23    0   21 o   50.923   10.848   23.115   7.8171  ?    38.410   11.325   9.1979   10.803   71.282   13.167   30.563   17.243 0.000000 0.000000     ? 
1 1 1   23    0   22 o   35.113   11.280   11.456   7.1962  ?    0.9568   10.571   20.524   9.8240   23.106   14.865   47.120   16.972 0.000000 0.000000     ? 
1 1 1   23    0   23 o   29.084   11.046   7.3455   6.7880  ?   -0.2660   10.024   13.791   9.2247   21.681   14.141   36.487   16.974 0.000000 0.000000     ? 
1 1 1   23    0   24 o  151.886   7.3317  161.063   14.729  ?   177.953   21.231  145.387   20.452  159.873   9.9900  143.899   10.734 0.000000 0.000000     ? 
1 1 1   23    0   25 o   23.628   10.428   0.8539   7.0209  ?   -5.0646   9.3963   8.3346   10.564   18.055   12.342   29.200   16.812 -0.000000 0.000000     ? 
1 1 1   23    0   26 o  133.053   7.6687  125.842   13.347  ?   141.484   18.723  109.680   19.032  142.210   9.9268  123.896   11.692 -0.000000 0.000000     ? 
1 1 1   23    0   27 o   16.573   8.1434 -10.2301   6.2208  ?  -18.5311   8.3497   0.1257   9.3261   12.053   8.7847   21.093   13.714 -0.000000 0.000000     ? 
1 1 1   23    0   28 o   34.640   13.578   13.032   9.2800  ?    15.335   10.602   5.4877   19.188   37.648   18.125   31.633   20.222 -0.000000 0.000000     ? 
1 1 1   23    0   29 o   28.979   12.566   7.0855   8.6994  ?    8.8500   9.7774   0.3813   19.058   29.170   16.425   28.787   19.022 -0.000000 0.000000     ? 
1 1 1   23    0   30 o   18.273   8.7628  -8.0899   6.5029  ?  -17.2339   8.7147   3.3989   9.7683   12.752   9.2545   23.795   14.883 -0.000000 0.000000     ? 
1 1 1   23    0   31 o   21.923   10.292  -4.6404   7.6452  ?    6.4384   12.756 -10.8503   9.5505   28.203   17.354   15.643   11.070 -0.000000 0.000000     ? 
1 1 1   23    0   32 o   24.288   11.230   1.2089   9.0260  ?    3.3599   11.641  -2.0333   14.292   24.819   15.820   23.756   15.942 -0.000000 0.000000     ? 
1 1 1   23    0   33 o   50.641   13.739   26.442   8.7906  ?    25.893   11.791   27.129   13.190   50.764   18.706   50.518   20.127 -0.000000 0.000000     ? 
1 1 1   23    0   34 f   62.196   14.990   39.486   10.971  ?    39.441   13.289   39.583   19.444   67.218   17.047   57.174   24.661 -0.000000 0.000000     ? 
1 1 1   23    0   35 o   27.903   11.984   7.2637   8.3983  ?    3.3168   11.177   12.382   12.728   23.907   15.342   31.899   18.415 -0.000000 0.000000     ? 
1 1 1   23    0   36 o   46.010   14.726   21.154   9.8402  ?    12.329   11.757   41.792   17.980   31.635   17.932   60.385   23.365 -0.000000 0.000000     ? 
1 1 1   23    0   37 o   35.013   14.002   15.764   9.4230  ?    23.662   17.020   12.273   11.316   39.355   21.855   30.670   17.509 0.000000 0.000000     ? 
1 1 1   23    1    0 o  107.119   9.9418   84.727   12.508  ?    74.455   20.772   90.570   15.667  100.087   16.927  114.151   10.433 0.000000 0.000000     ? 
1 1 1   23    1    1 o  176.764   5.6111  212.498   13.301  ?   209.188   18.862  215.772   18.760  175.369   8.0190  178.159   7.8506 -2.790588 11.22213     ? 
1 1 1   23    1    2 o   98.378   5.8272   65.254   7.6135  ?    70.274   11.776   61.650   9.9794  101.523   8.6482   95.234   7.8125 6.289749 11.65449     ? 
1 1 1   23    1    3 o  185.002   5.2305  232.607   12.821  ?   230.706   19.679  234.008   16.899  184.165   7.9668  185.839   6.7795 -1.674347 10.46094     ? 
1 1 1   23    1    4 o  182.775   5.2189  226.508   12.639  ?   228.870   19.488  224.792   16.605  183.427   7.9208  182.124   6.7976 1.302750 10.43776     ? 
1 1 1   23    1    5 o  122.197   5.6436  103.003   9.0079  ?    94.909   14.139  108.532   11.687  117.874   8.9429  126.519   6.8867 -8.645630 11.28725     ? 
1 1 1   23    1    6 o  158.753   8.4174  179.942   13.513  ?   166.402   31.670  182.956   14.942  153.238   15.409  164.269   6.7813 -11.03140 16.83476     ? 
1 1 1   23    1    7 o  174.167   8.2866  217.556   14.705  ?   198.570   34.021  221.919   16.307  167.426   15.149  180.908   6.7205 -13.48265 16.57320     ? 
1 1 1   23    1    8 o  121.866   8.6172  101.148   10.599  ?   106.665   25.745  100.022   11.630  122.385   15.683  121.347   7.1456 1.037949 17.23433     ? 
1 1 1   23    1    9 o   80.543   7.3891   46.129   7.2606  ?    41.122   12.955   48.423   8.7670   76.762   12.582   84.325   7.7512 -7.562782 14.77814     ? 
1 1 1   23    1   10 o   98.848   5.7234   67.516   7.4685  ?    60.356   11.220   73.212   10.007   93.905   8.9081  103.790   7.1886 -9.884499 11.44688     ? 
1 1 1   23    1   11 o   53.357   7.8304   19.970   5.3877  ?    16.886   7.0968   24.167   8.2775   48.476   11.147   58.237   11.000 -9.760620 15.66084     ? 
1 1 1   23    1   12 o   63.962   7.1614   27.554   5.7786  ?    18.291   7.4972   41.112   9.0700   50.416   11.359   77.508   8.7244 -27.09165 14.32290     ? 
1 1 1   23    1   13 o  128.460   5.9087  114.252   10.007  ?   136.541   14.056   91.341   14.251  141.593   7.4012  115.327   9.2126 26.26649 11.81737     ? 
1 1 1   23    1   14 o   76.558   6.7250   40.286   6.8838  ?    36.034   9.4946   44.998   9.9949   72.248   9.7978   80.869   9.2145 -8.621056 13.45006     ? 
1 1 1   23    1   15 o   43.606   8.6281   13.373   5.4621  ?    8.1897   7.5302   19.129   7.9349   35.865   12.617   51.346   11.773 -15.48158 17.25630     ? 
1 1 1   23    1   16 o   57.447   8.5329   23.173   6.3215  ?    18.546   8.2385   29.798   9.8578   50.488   12.283   64.406   11.848 -13.91741 17.06572     ? 
1 1 1   23    1   17 o   71.355   6.6083   34.431   6.1966  ?    25.891   8.2436   45.525   9.3955   61.217   10.040   81.494   8.5955 -20.27731 13.21661     ? 
1 1 1   23    1   18 o   47.614   7.6120   16.066   4.9381  ?    22.010   7.1268   10.578   6.8486   56.489   9.4060   38.739   11.971 17.74965 15.22400     ? 
1 1 1   23    1   19 o   44.815   8.5611   14.674   5.2598  ?    14.812   7.1754   14.513   7.7327   45.049   11.752   44.582   12.453 0.4677353 17.12219     ? 
1 1 1   23    1   20 o   44.648   7.3452   14.195   5.4036  ?    26.830   7.3599  -0.5819   7.9590   62.278   8.8107   27.019   11.755 35.25929 14.69035     ? 
1 1 1   23    1   21 o  192.719   5.3148  255.126   13.619  ?   254.353   18.107  256.133   20.668  192.688   7.0059  192.750   7.9941 -0.6175232E-01 10.62963     ? 
1 1 1   23    1   22 o   72.007   6.4829   36.074   6.2600  ?    35.179   8.8409   36.974   8.8652   71.082   9.2728   72.933   9.0623 -1.851532 12.96576     ? 
1 1 1   23    1   23 f   73.643   6.5634   38.092   6.4017  ?    31.271   9.0161   45.025   9.0909   66.693   10.079   80.593   8.4098 -13.89993 13.12671     ? 
1 1 1   23    1   24 o   52.365   8.5326   20.944   6.1593  ?    27.940   8.3945   12.785   9.0652   62.876   9.9537   41.854   13.862 21.02259 17.06524     ? 
1 1 1   23    1   25 o   52.755   8.1729   20.905   5.6334  ?    23.644   7.8739   18.032   8.0632   56.700   10.747   48.809   12.316 7.891827 16.34572     ? 
1 1 1   23    1   26 o   49.099   8.5671   18.208   5.6612  ?    14.691   7.9467   21.832   8.0670   44.077   12.729   54.120   11.469 -10.04289 17.13420     ? 
1 1 1   23    1   27 o  106.918   6.3429   80.989   8.9421  ?    85.188   11.831   75.396   13.656  110.683   7.9694  103.153   9.8701 7.529770 12.68583     ? 
1 1 1   23    1   28 o   69.563   9.1853   32.992   8.1070  ?    21.823   9.9756   54.718   13.913   52.811   13.895   86.316   12.017 -33.50575 18.37062     ? 
1 1 1   23    1   29 o   29.927   8.7150   2.7521   5.8864  ?   -2.1441   8.7963   6.7229   7.9216   26.549   11.910   33.305   12.726 -6.755901 17.43008     ? 
1 1 1   23    1   30 o   76.519   9.1297   40.810   8.3777  ?    54.860   16.056   35.554   9.8204   83.036   14.967   70.002   10.459 13.03433 18.25937     ? 
1 1 1   23    1   31 o   77.965   8.0706   44.963   8.4397  ?    44.961   11.952   44.964   11.919   77.952   11.431   77.977   11.396 -0.2452087E-01 16.14128     ? 
1 1 1   23    1   32 o   61.337   8.9910   29.851   7.0731  ?    29.265   9.2595   30.672   10.960   61.352   11.679   61.323   13.673 0.2882385E-01 17.98191     ? 
1 1 1   23    1   33 o   30.305   8.4735   5.1297   5.1831  ?    7.4481   7.2859   2.7542   7.3750   32.801   12.278   27.809   11.681 4.992044 16.94707     ? 
1 1 1   23    1   34 o   37.629   8.8703   11.085   5.7534  ?    4.2653   8.6013   16.607   7.7398   30.308   12.665   44.950   12.423 -14.64192 17.74069     ? 
1 1 1   23    1   35 o   43.235   9.4918   15.969   6.0650  ?    14.640   8.2061   17.570   9.0036   41.501   13.146   44.969   13.695 -3.468193 18.98363     ? 
1 1 1   23    1   36 o   45.250   9.5061   17.832   6.3415  ?    22.377   9.0765   13.497   8.8639   50.954   13.181   39.547   13.701 11.40707 19.01211     ? 
1 1 1   23    1   37 o   25.502   8.2836  -1.4197   6.3396  ?    0.1755   9.9752  -2.5005   8.2111   27.300   12.421   23.705   10.963 3.594711 16.56719     ? 
1 1 1   23    2    0 o  212.321   8.6246  320.080   22.475  ?   338.646   27.534  283.006   38.909  223.088   9.2376  201.554   14.567 0.000000 0.000000     ? 
1 1 1   23    2    1 o   96.053   5.8033   61.550   7.3980  ?    72.321   11.513   53.973   9.6555  103.046   8.3294   89.060   8.0829 13.98648 11.60654     ? 
1 1 1   23    2    2 o  205.336   5.1710  286.094   14.076  ?   286.725   21.621  285.629   18.544  205.346   7.8498  205.326   6.7334 0.2047729E-01 10.34207     ? 
1 1 1   23    2    3 o  141.618   5.3025  135.457   9.9722  ?   141.567   15.355  131.000   13.114  144.257   7.9357  138.980   7.0351 5.277374 10.60508     ? 
1 1 1   23    2    4 o  176.661   5.1770  210.513   12.139  ?   221.202   18.750  202.801   15.927  180.366   7.7504  172.956   6.8657 7.410065 10.35407     ? 
1 1 1   23    2    5 o  114.905   7.5023   90.761   11.527  ?   100.849   16.639   81.450   15.985  121.138   10.241  108.673   10.966 12.46471 15.00452     ? 
1 1 1   23    2    6 o  131.559   5.5170  119.266   9.5345  ?   109.460   14.702  126.384   12.526  126.612   8.6571  136.506   6.8411 -9.894135 11.03391     ? 
1 1 1   23    2    7 o   97.967   5.7731   66.596   7.4224  ?    58.370   11.286   72.865   9.8530   92.344   9.1120  103.589   7.0914 -11.24468 11.54628     ? 
1 1 1   23    2    8 o  101.692   6.1574   68.866   8.0321  ?    76.898   13.816   64.765   9.8720  105.816   9.7340   97.569   7.5434 8.246956 12.31478     ? 
1 1 1   23    2    9 o   56.803   8.1922   21.893   5.8207  ?    28.045   9.9585   18.701   7.1736   62.467   12.323   51.138   10.797 11.32906 16.38430     ? 
1 1 1   23    2   10 o  103.902   6.4713   76.476   8.3500  ?    66.848   14.369   81.385   10.260   98.335   10.894  109.469   6.9878 -11.13399 12.94266     ? 
1 1 1   23    2   11 o  114.178   5.4307   87.955   8.2530  ?    95.303   12.647   82.505   10.892  118.224   7.9752  110.132   7.3734 8.092354 10.86147     ? 
1 1 1   23    2   12 o   94.712   5.7565   62.010   7.1999  ?    55.745   10.826   66.978   9.6413   90.194   8.9486   99.230   7.2438 -9.035721 11.51302     ? 
1 1 1   23    2   13 o  105.354   5.9955   75.969   8.4671  ?    75.501   11.757   76.474   12.205  105.050   8.3438  105.658   8.6118 -0.6071320 11.99092     ? 
1 1 1   23    2   14 o   27.351   7.6328   0.9598   4.4406  ?   -3.7326   5.8546   7.3163   6.8141   20.626   9.4354   34.076   12.000 -13.44985 15.26550     ? 
1 1 1   23    2   15 o   55.234   7.6407   20.751   5.5097  ?    12.427   7.1833   32.646   8.5871   41.622   12.126   68.846   9.2991 -27.22431 15.28143     ? 
1 1 1   23    2   16 o   86.872   5.6790   51.691   6.5780  ?    44.887   9.2216   58.739   9.3860   80.943   8.4938   92.801   7.5406 -11.85828 11.35802     ? 
1 1 1   23    2   17 o   68.281   7.5384   33.742   6.4948  ?    42.001   8.9730   24.653   9.4129   78.279   8.5461   58.282   12.421 19.99664 15.07687     ? 
1 1 1   23    2   18 o   36.160   8.5871   8.5744   4.9074  ?    7.0372   6.5448   10.549   7.4171   33.390   11.761   38.930   12.516 -5.539833 17.17424     ? 
1 1 1   23    2   19 o  157.764   5.3107  168.925   11.151  ?   159.119   14.721  182.125   17.080  152.573   7.1935  162.954   7.8146 -10.38077 10.62147     ? 
1 1 1   23    2   20 o   74.203   6.8671   38.818   6.7324  ?    34.839   10.078   42.025   9.0474   70.440   10.667   77.965   8.6516 -7.525169 13.73413     ? 
1 1 1   23    2   21 o   50.028   8.2683   18.473   5.4613  ?    20.478   7.6953   16.439   7.7518   52.933   11.189   47.124   12.177 5.809483 16.53669     ? 
1 1 1   23    2   22 o   78.376   6.7167   43.099   6.9749  ?    44.684   9.2883   41.048   10.562   80.306   8.6232   76.447   10.300 3.858833 13.43343     ? 
1 1 1   23    2   23 o   83.810   6.3748   48.287   7.1124  ?    41.457   9.4803   57.081   10.757   77.068   9.1711   90.552   8.8569 -13.48354 12.74962     ? 
1 1 1   23    2   24 o   25.701   7.5796  -0.3837   4.6501  ?   -5.3780   6.3382   5.4382   6.8432   20.269   9.4609   31.133   11.845 -10.86392 15.15920     ? 
1 1 1   23    2   25 o   69.360   6.6892   33.968   6.2173  ?    32.069   8.7120   35.939   8.8756   67.314   9.6491   71.405   9.2670 -4.091103 13.37842     ? 
1 1 1   23    2   26 o   75.933   7.1640   40.817   7.2306  ?    39.621   9.5520   42.423   11.065   74.893   9.5088   76.972   10.718 -2.078270 14.32795     ? 
1 1 1   23    2   27 o   75.760   7.3049   41.108   7.3118  ?    42.337   9.6564   39.457   11.194   77.522   9.2868   73.999   11.278 3.522987 14.60972     ? 
1 1 1   23    2   28 o  114.094   6.0158   90.534   9.1433  ?   100.385   13.964   83.142   12.097  119.329   8.7247  108.859   8.2848 10.47026 12.03159     ? 
1 1 1   23    2   29 o   45.530   9.8192   16.384   6.5644  ?    14.456   10.089   17.800   8.6443   43.326   14.628   47.735   13.103 -4.408401 19.63841     ? 
1 1 1   23    2   30 o   47.550   11.871   5.5205   8.2218  ?    42.724   20.161  -1.9010   9.0046   68.110   20.438   26.990   12.083 41.12011 23.74292     ? 
1 1 1   23    2   31 o   64.708   7.7157   31.093   6.5195  ?    34.886   9.3562   27.513   9.0895   69.354   10.058   60.063   11.703 9.290554 15.43136     ? 
1 1 1   23    2   32 f   25.633   7.2626  -3.3345   5.1480  ?    8.9942   6.6756 -21.4247   8.0864   34.658   11.897   16.608   8.3334 18.05014 14.52524     ? 
1 1 1   23    2   33 o   23.921   7.7539  -3.9577   5.7667  ?   -0.2020   7.7946  -8.4992   8.5714   25.844   11.425   21.999   10.486 3.845705 15.50777     ? 
1 1 1   23    2   34 o   44.852   9.3427   17.125   6.1644  ?    20.700   8.4230   13.001   9.0458   50.091   12.560   39.614   13.834 10.47687 18.68532     ? 
1 1 1   23    2   35 o   24.352   7.6195  -2.2686   5.1899  ?   -8.1485   7.0948   4.4992   7.6116   19.431   9.3369   29.273   12.044 -9.841549 15.23894     ? 
1 1 1   23    2   36 o   29.441   8.7642   4.2484   5.8144  ?    4.4170   9.1337   4.1336   7.5393   30.297   12.876   28.586   11.894 1.711040 17.52847     ? 
1 1 1   23    2   37 o   23.979   7.7003  -3.1575   5.8178  ?  -11.7950   8.6284   4.0428   7.8779   19.861   9.7150   28.097   11.950 -8.235235 15.40069     ? 
1 1 1   23    3    0 o   45.738   13.277   19.222   7.6263  ?    17.566   9.1955   22.872   13.650   43.408   16.687   48.068   20.656 0.000000 0.000000     ? 
1 1 1   23    3    1 f  207.672   5.7361  291.330   15.176  ?   300.899   26.057  286.417   18.670  209.764   9.2611  205.579   6.7706 4.184311 11.47213     ? 
1 1 1   23    3    2 o   57.753   7.1726   23.082   5.3936  ?    24.474   8.2469   22.042   7.1298   58.748   10.866   56.757   9.3655 1.990868 14.34517     ? 
1 1 1   23    3    3 o   59.017   7.2949   24.963   5.4861  ?    20.842   8.3690   28.069   7.2647   53.871   11.900   64.163   8.4413 -10.29208 14.58972     ? 
1 1 1   23    3    4 o   54.102   10.609   20.622   7.6433  ?    23.737   13.214   19.055   9.3699   56.926   16.407   51.278   13.455 5.647717 21.21857     ? 
1 1 1   23    3    5 o   91.408   5.7938   57.697   6.9809  ?    52.036   10.579   62.063   9.2908   87.224   9.0424   95.592   7.2462 -8.367172 11.58763     ? 
1 1 1   23    3    6 o   64.638   6.6144   28.007   5.6717  ?    33.906   8.7897   23.798   7.4242   70.349   9.3151   58.927   9.3931 11.42204 13.22881     ? 
1 1 1   23    3    7 o  163.924   5.1216  181.743   11.169  ?   189.133   17.054  176.193   14.779  166.712   7.6267  161.137   6.8378 5.575073 10.24316     ? 
1 1 1   23    3    8 o   72.427   6.5909   35.854   6.3899  ?    39.167   9.3063   32.899   8.7893   75.607   9.1767   69.248   9.4630 6.359421 13.18181     ? 
1 1 1   23    3    9 o  109.071   5.7621   81.173   8.4271  ?    80.474   12.037   81.844   11.802  108.584   8.2649  109.558   8.0311 -0.9740295 11.52419     ? 
1 1 1   23    3   10 o   71.975   5.9783   35.624   5.7311  ?    31.940   8.2827   39.007   7.9382   68.286   9.0431   75.663   7.8220 -7.376457 11.95660     ? 
1 1 1   23    3   11 o   68.645   6.6828   32.024   6.0509  ?    34.149   9.5828   30.615   7.8033   70.397   10.149   66.893   8.6971 3.504372 13.36552     ? 
1 1 1   23    3   12 o  159.567   5.5897  173.455   11.954  ?   181.762   17.315  165.891   16.523  163.210   7.9098  155.925   7.9003 7.285065 11.17942     ? 
1 1 1   23    3   13 o  121.726   5.3670  100.544   8.7328  ?    94.741   11.769  107.652   13.026  117.879   7.4437  125.573   7.7337 -7.693855 10.73404     ? 
1 1 1   23    3   14 o   42.930   7.8798   13.150   4.7225  ?    18.048   6.8137   8.6218   6.5513   50.156   10.467   35.703   11.782 14.45233 15.75962     ? 
1 1 1   23    3   15 o  101.341   6.7142   71.223   8.9333  ?    73.121   11.609   68.468   13.988  103.309   8.3780   99.373   10.494 3.936119 13.42842     ? 
1 1 1   23    3   16 o  106.938   5.6990   77.197   8.1152  ?    70.257   10.717   86.523   12.424  101.421   7.8781  112.456   8.2370 -11.03497 11.39799     ? 
1 1 1   23    3   17 o  157.938   4.8884  169.748   10.355  ?   171.473   14.707  168.053   14.583  158.735   6.9078  157.140   6.9188 1.594589 9.776857     ? 
1 1 1   23    3   18 o   93.153   5.4469   59.383   6.8053  ?    59.638   9.6807   59.134   9.5685   93.344   7.7321   92.962   7.6738 0.3811569 10.89375     ? 
1 1 1   23    3   19 o   76.754   5.8986   40.556   6.0711  ?    41.803   8.6502   39.346   8.5229   77.932   8.2753   75.576   8.4078 2.356163 11.79711     ? 
1 1 1   23    3   20 o   55.606   8.1958   22.833   5.9763  ?    18.317   8.9211   26.509   8.0493   49.570   13.187   61.642   9.7355 -12.07216 16.39163     ? 
1 1 1   23    3   21 o  104.323   6.5454   75.280   8.8158  ?    77.528   14.665   74.008   11.031  105.031   10.410  103.616   7.9375 1.415260 13.09084     ? 
1 1 1   23    3   22 o   82.686   6.5308   48.475   7.0937  ?    41.492   10.619   54.103   9.5330   76.834   10.304   88.538   8.0274 -11.70356 13.06161     ? 
1 1 1   23    3   23 o   78.507   6.2751   42.963   6.6064  ?    41.806   9.2823   44.151   9.4047   77.414   8.9394   79.600   8.8087 -2.185654 12.55013     ? 
1 1 1   23    3   24 o   45.996   8.9618   16.690   5.9779  ?    21.179   7.6721   9.7530   9.5372   53.538   11.050   38.455   14.112 15.08327 17.92363     ? 
1 1 1   23    3   25 o   33.207   8.9005   6.4815   5.4901  ?    7.9455   7.3062   4.5828   8.3208   34.618   12.401   31.796   12.771 2.821669 17.80107     ? 
1 1 1   23    3   26 o   26.417   7.9755  -0.2369   5.0377  ?   -3.2766   6.5984   4.0109   7.8001   22.212   10.105   30.623   12.342 -8.410635 15.95102     ? 
1 1 1   23    3   27 o   41.487   8.9303   12.830   5.4483  ?    11.035   7.6715   14.656   7.7390   38.932   12.745   44.041   12.513 -5.109070 17.86057     ? 
1 1 1   23    3   28 o   25.912   8.2543  -3.9318   5.5381  ?    2.6332   10.144  -6.7191   6.6101   31.959   13.576   19.865   9.3933 12.09383 16.50854     ? 
1 1 1   23    3   29 o   28.103   8.3347   0.8505   5.2953  ?    6.2457   8.5367  -2.5236   6.7511   33.339   13.082   22.868   10.331 10.47081 16.66947     ? 
1 1 1   23    3   30 o   53.184   11.486   23.704   9.0026  ?    20.682   13.918   25.878   11.805   50.050   17.178   56.317   15.251 -6.266884 22.97183     ? 
1 1 1   23    3   31 o   55.258   8.9714   23.308   6.4122  ?    27.788   10.216   20.397   8.2368   59.325   13.181   51.190   12.174 8.135509 17.94289     ? 
1 1 1   23    3   32 o   55.262   8.6782   24.621   6.4556  ?    30.734   8.9324   17.937   9.3403   64.168   10.378   46.356   13.912 17.81214 17.35634     ? 
1 1 1   23    3   33 o   31.160   8.9484   5.2821   5.8140  ?    6.6709   7.2889   2.8527   9.6401   31.851   12.199   30.470   13.095 1.380779 17.89672     ? 
1 1 1   23    3   34 o   21.132   7.0627  -6.0506   5.1833  ?   -5.4854   8.0189  -6.4562   6.7933   22.435   10.526   19.829   9.4191 2.605576 14.12537     ? 
1 1 1   23    3   35 o   24.666   7.7818  -1.0856   5.3914  ?   -5.5072   8.1519   2.3522   7.1880   22.562   10.595   26.769   11.401 -4.207561 15.56358     ? 
1 1 1   23    3   36 o   29.091   8.4901   4.7306   5.3722  ?    4.5625   7.7180   4.8885   7.4822   29.036   12.053   29.146   11.960 -0.1100655 16.98012     ? 
1 1 1   23    3   37 o   28.314   8.4613   4.2962   5.5380  ?    5.5698   7.9448   3.0925   7.7237   29.521   12.240   27.106   11.686 2.415291 16.92263     ? 
1 1 1   23    4    0 o   51.668   12.847   24.812   8.0079  ?    26.243   9.6394   21.625   14.386   57.304   14.503   46.031   21.208 0.000000 0.000000     ? 
1 1 1   23    4    1 o  134.854   4.9025  123.467   8.8597  ?   118.965   12.624  127.837   12.437  132.390   7.1092  137.318   6.7525 -4.927765 9.804933     ? 
1 1 1   23    4    2 o   35.191   8.1902   8.2648   4.4968  ?    7.1995   6.5156   9.2338   6.2139   33.792   11.745   36.590   11.418 -2.797165 16.38033     ? 
1 1 1   23    4    3 o   32.415   8.0160   6.5456   4.3069  ?    5.6767   6.3297   7.2946   5.8771   31.484   11.505   33.347   11.165 -1.863451 16.03204     ? 
1 1 1   23    4    4 o  133.185   4.9782  120.360   8.8836  ?   128.175   12.709  112.894   12.422  137.443   6.8941  128.926   7.1835 8.516647 9.956406     ? 
1 1 1   23    4    5 o   59.743   6.5112   24.433   5.2103  ?    24.678   7.5884   24.214   7.1666   59.997   9.4297   59.490   8.9814 0.5069504 13.02245     ? 
1 1 1   23    4    6 o   86.812   5.8227   51.498   6.7535  ?    52.482   9.2085   50.354   9.9346   87.783   7.8209   85.842   8.6283 1.940498 11.64535     ? 
1 1 1   23    4    7 o   69.541   6.3375   32.519   5.8566  ?    37.788   9.0554   28.731   7.6788   74.277   9.0892   64.805   8.8340 9.472076 12.67496     ? 
1 1 1   23    4    8 o   71.110   5.9514   34.597   5.6631  ?    33.415   8.2040   35.672   7.8270   69.897   8.7507   72.324   8.0684 -2.427246 11.90270     ? 
1 1 1   23    4    9 o   44.665   7.8941   14.179   4.7327  ?    17.024   6.9933   11.774   6.4285   48.710   10.968   40.620   11.357 8.090225 15.78822     ? 
1 1 1   23    4   10 o   67.323   6.1499   31.374   5.4820  ?    26.699   7.9483   35.615   7.5710   62.353   9.5037   72.292   7.8079 -9.938400 12.29976     ? 
1 1 1   23    4   11 o   52.733   7.3764   20.002   5.0679  ?    15.541   7.4163   23.909   6.9413   46.378   11.872   59.088   8.7582 -12.71029 14.75279     ? 
1 1 1   23    4   12 f  137.716   5.4566  131.240   9.8249  ?   120.223   15.347  138.890   12.789  132.450   8.6386  142.981   6.6688 -10.53090 10.91316     ? 
1 1 1   23    4   13 o   57.235   8.1606   21.650   5.7803  ?    30.770   10.250   17.397   6.9996   65.337   12.143   49.132   10.906 16.20500 16.32125     ? 
1 1 1   23    4   14 o   95.891   6.4518   62.308   7.8164  ?    66.169   13.725   60.454   9.5092   97.670   10.476   94.113   7.5330 3.556900 12.90357     ? 
1 1 1   23    4   15 o   66.123   6.2698   30.072   5.5465  ?    28.989   8.0416   31.054   7.6602   64.921   9.2349   67.324   8.4829 -2.403168 12.53963     ? 
1 1 1   23    4   16 f   79.743   6.3858   43.485   6.7850  ?    41.980   9.0257   45.441   10.289   78.254   8.5991   81.233   9.4430 -2.979851 12.77163     ? 
1 1 1   23    4   17 o  133.898   5.4352  121.723   9.6972  ?   115.886   12.875  129.375   14.742  130.315   7.3658  137.480   7.9944 -7.165253 10.87036     ? 
1 1 1   23    4   18 o   32.540   7.6017   5.4903   4.4170  ?    12.567   6.4215  -0.8641   6.0851   41.628   11.238   23.452   10.239 18.17531 15.20338     ? 
1 1 1   23    4   19 o   48.659   7.8034   17.231   5.0374  ?    22.432   7.2788   12.450   6.9787   55.946   10.070   41.372   11.923 14.57387 15.60683     ? 
1 1 1   23    4   20 o  114.456   5.7684   90.832   8.7622  ?    87.059   13.220   93.788   11.702  112.064   8.7949  116.847   7.4664 -4.782974 11.53677     ? 
1 1 1   23    4   21 o   89.925   5.7985   55.868   6.9907  ?    56.951   9.8065   54.750   9.9682   90.860   8.0467   88.990   8.3512 1.869179 11.59708     ? 
1 1 1   23    4   22 o   32.072   8.5639   5.7965   5.0202  ?    5.6590   7.4961   5.9084   6.7600   32.330   12.373   31.814   11.843 0.5157757 17.12786     ? 
1 1 1   23    4   23 o   53.128   8.4095   21.086   5.8266  ?    20.271   8.6460   21.764   7.8864   51.911   12.555   54.345   11.192 -2.434357 16.81904     ? 
1 1 1   23    4   24 o   66.625   8.9502   34.163   7.5096  ?    37.861   9.6080   28.356   12.039   73.120   9.7965   60.131   14.982 12.98939 17.90038     ? 
1 1 1   23    4   25 o   60.857   8.4244   27.715   6.5968  ?    29.276   8.5821   25.461   10.313   64.191   9.9677   57.523   13.584 6.667789 16.84884     ? 
1 1 1   23    4   26 o   93.603   6.5210   62.969   7.9778  ?    70.812   10.660   52.982   12.029  100.970   7.8710   86.236   10.399 14.73325 13.04207     ? 
1 1 1   23    4   27 o   40.507   9.6504   10.862   6.4920  ?    18.068   9.8004   5.2269   8.6661   48.249   14.195   32.765   13.078 15.48402 19.30077     ? 
1 1 1   23    4   28 o   47.235   10.289   16.589   6.7378  ?    21.132   12.209   14.599   8.0795   50.949   16.023   43.522   12.911 7.426910 20.57717     ? 
1 1 1   23    4   29 o   38.026   8.6342   10.680   5.0642  ?    8.2481   7.0869   13.217   7.2394   34.494   12.228   41.558   12.193 -7.063381 17.26832     ? 
1 1 1   23    4   30 o   80.261   17.488   68.057   22.550  ?    96.355   32.151   40.661   31.635   98.119   24.503   62.402   24.959 35.71728 34.97660     ? 
1 1 1   23    4   31 o   38.863   9.6239   10.313   6.2519  ?    16.821   9.9395   6.0535   8.0419   45.456   14.475   32.269   12.686 13.18724 19.24781     ? 
1 1 1   23    4   32 o   23.436   7.4671  -5.6855   5.0106  ?    4.2864   8.2559 -11.5005   6.3045   30.254   12.505   16.618   8.1645 13.63548 14.93421     ? 
1 1 1   23    4   33 o   28.002   8.5633   1.6798   5.8715  ?    1.6944   8.8205   1.6682   7.8679   28.602   12.409   27.401   11.804 1.200954 17.12656     ? 
1 1 1   23    4   34 o   74.865   8.7995   45.751   8.3483  ?    59.286   11.944   32.822   11.674   88.398   10.073   61.332   14.431 27.06544 17.59908     ? 
1 1 1   23    4   35 o   27.880   8.4470   2.5248   5.6580  ?    1.3729   8.1997   3.5718   7.8172   27.162   11.872   28.597   12.020 -1.435406 16.89394     ? 
1 1 1   23    4   36 o   18.645   6.3643  -9.6635   4.9596  ?  -16.6680   7.3371  -3.7703   6.7299   16.338   8.1596   20.951   9.7692 -4.613037 12.72859     ? 
1 1 1   23    5    0 f   50.341   12.579   20.192   7.6536  ?    33.843   13.685   13.978   9.2325   63.341   18.544   37.341   17.001 -0.000000 0.000000     ? 
1 1 1   23    5    1 o   26.954   7.4510   2.8386   4.0217  ?    0.1984   5.9297   5.0875   5.4728   24.319   10.356   29.588   10.716 -5.269575 14.90197     ? 
1 1 1   23    5    2 f   25.484   7.2227   2.2764   3.7480  ?    2.0637   5.5331   2.4567   5.0950   25.631   10.372   25.338   10.054 0.2930908 14.44539     ? 
1 1 1   23    5    3 o   45.924   8.0293   15.156   4.9167  ?    14.912   6.8595   15.414   7.0511   45.553   11.285   46.295   11.425 -0.7414703 16.05863     ? 
1 1 1   23    5    4 o  104.171   5.2251   73.938   7.2847  ?    70.446   10.482   77.201   10.132  101.729   7.6818  106.613   7.0851 -4.883240 10.45024     ? 
1 1 1   23    5    5 o   64.656   6.3079   28.489   5.4075  ?    34.809   7.9325   23.002   7.3909   71.417   8.2810   57.895   9.5177 13.52213 12.61589     ? 
1 1 1   23    5    6 o   30.274   7.8241   5.1472   4.1352  ?    6.2598   6.1372   4.2222   5.5962   32.041   11.377   28.507   10.743 3.533764 15.64811     ? 
1 1 1   23    5    7 o   85.070   5.7661   48.631   6.5201  ?    54.995   10.081   44.056   8.5486   89.742   8.3753   80.397   7.9274 9.344925 11.53210     ? 
1 1 1   23    5    8 o   90.874   5.3769   56.085   6.5443  ?    60.417   9.4995   52.172   9.0286   94.221   7.5167   87.526   7.6906 6.694984 10.75385     ? 
1 1 1   23    5    9 o   89.555   5.3931   54.723   6.4648  ?    52.341   9.3067   56.944   8.9868   87.615   7.9194   91.495   7.3229 -3.880280 10.78616     ? 
1 1 1   23    5   10 o  203.103   4.7884  279.958   13.037  ?   293.860   18.676  266.746   18.207  208.047   6.6925  198.159   6.8500 9.887802 9.576700     ? 
1 1 1   23    5   11 o   97.087   5.3189   64.458   6.9034  ?    60.386   9.9480   68.241   9.5879   94.041   7.8867  100.132   7.1388 -6.091377 10.63774     ? 
1 1 1   23    5   12 o   53.445   7.2195   19.961   5.0408  ?    25.274   7.4541   15.484   6.8426   60.608   9.1694   46.282   11.154 14.32575 14.43905     ? 
1 1 1   23    5   13 o   95.658   5.2987   62.530   6.7872  ?    60.615   9.7868   64.304   9.4207   94.189   7.7467   97.128   7.2313 -2.938698 10.59734     ? 
1 1 1   23    5   14 o   30.917   8.5105   4.5502   4.9971  ?    2.0122   8.5733   5.8561   6.1498   30.435   12.675   31.399   11.361 -0.9642868 17.02108     ? 
1 1 1   23    5   15 o   62.854   7.2130   26.503   5.8242  ?    35.391   9.3719   20.910   7.4341   71.636   9.7538   54.073   10.629 17.56268 14.42601     ? 
1 1 1   23    5   16 o   24.757   7.2754   0.3551   4.1711  ?   -3.2197   5.9284   3.8595   5.8696   21.180   9.6133   28.335   10.923 -7.155050 14.55076     ? 
1 1 1   23    5   17 o   57.948   8.3846   24.516   6.1383  ?    25.720   7.6626   22.358   10.255   61.003   9.3648   54.893   13.911 6.110100 16.76924     ? 
1 1 1   23    5   18 o   34.821   8.7094   7.5721   5.1133  ?    5.7310   7.0035   9.6738   7.4828   32.041   12.029   37.601   12.598 -5.560303 17.41889     ? 
1 1 1   23    5   19 o  103.302   5.3623   73.231   7.4217  ?    78.221   10.673   68.559   10.327  106.747   7.4543   99.857   7.7105 6.890198 10.72467     ? 
1 1 1   23    5   20 o  111.789   5.4461   85.573   7.9094  ?    87.765   12.960   84.273   9.9842  112.578   8.5829  111.000   6.7060 1.578705 10.89211     ? 
1 1 1   23    5   21 o  103.029   5.6183   73.235   7.7589  ?    70.235   10.973   76.234   10.973  100.858   8.1111  105.199   7.7764 -4.341003 11.23664     ? 
1 1 1   23    5   22 o   91.251   5.7717   57.700   7.0606  ?    58.759   9.8936   56.602   10.079   92.160   8.0037   90.342   8.3181 1.818275 11.54337     ? 
1 1 1   23    5   23 o   40.975   9.0583   12.251   5.4730  ?    11.311   7.1754   13.559   8.4629   39.290   12.271   42.660   13.327 -3.370136 18.11653     ? 
1 1 1   23    5   24 o   84.790   9.6487   51.333   9.6157  ?    47.851   11.251   60.770   18.520   81.955   10.235   87.624   16.359 -5.668449 19.29739     ? 
1 1 1   23    5   25 o   99.103   6.1499   67.987   8.1250  ?    78.578   12.252   59.672   10.855  105.947   8.6218   92.258   8.7722 13.68938 12.29987     ? 
1 1 1   23    5   26 o   88.825   6.7766   54.948   7.9623  ?    60.534   12.544   51.180   10.304   92.283   10.134   85.366   8.9990 6.917114 13.55322     ? 
1 1 1   23    5   27 o   31.777   9.1663   4.1077   6.1846  ?    5.8430   8.9758   2.5391   8.5336   33.582   13.339   29.973   12.576 3.609728 18.33254     ? 
1 1 1   23    5   28 o   25.157   7.8300  -2.6755   5.3777  ?    3.4430   7.8339  -8.1283   7.3955   29.753   12.227   20.561   9.7845 9.191990 15.65994     ? 
1 1 1   23    5   29 o   51.174   9.1730   20.443   6.3109  ?    19.006   8.8315   21.943   9.0214   49.246   13.130   53.102   12.813 -3.856010 18.34599     ? 
1 1 1   23    5   30 o   39.616   9.0350   11.228   5.8985  ?    17.876   8.4129   4.8010   8.2725   47.751   12.852   31.482   12.702 16.26830 18.06991     ? 
1 1 1   23    5   31 o   35.490   9.0832   9.1708   5.6735  ?    6.1204   8.8041   11.337   7.4196   32.790   13.149   38.189   12.535 -5.398754 18.16646     ? 
1 1 1   23    5   32 o   43.739   10.208   15.911   6.6920  ?    15.534   12.206   16.073   8.0018   43.072   15.938   44.407   12.759 -1.334553 20.41567     ? 
1 1 1   23    5   33 o   22.141   7.3188  -4.8637   5.3126  ?   -8.1900   8.7834  -2.9448   6.6713   22.371   10.650   21.911   10.041 0.4599590 14.63751     ? 
1 1 1   23    5   34 o   41.573   9.8423   15.085   6.6952  ?    18.515   8.8991   10.612   10.163   46.295   13.500   36.852   14.326 9.442646 19.68466     ? 
1 1 1   23    5   35 o   52.267   9.8831   23.993   7.0616  ?    24.305   10.110   23.697   9.8676   52.522   14.069   52.012   13.885 0.5101471 19.76623     ? 
1 1 1   23    5   36 o   29.995   8.7025   5.8365   5.6214  ?    7.0466   7.9243   4.6106   7.9756   31.157   12.481   28.833   12.131 2.324083 17.40503     ? 
1 1 1   23    6    0 o   41.891   11.639   18.124   6.9771  ?    9.3731   13.346   21.416   8.1846   32.398   18.789   51.383   13.743 -0.000000 0.000000     ? 
1 1 1   23    6    1 o   98.426   5.2405   66.028   6.9017  ?    63.227   9.9721   68.603   9.5618   96.361   7.7155  100.492   7.0939 -4.130936 10.48100     ? 
1 1 1   23    6    2 o  159.346   4.8286  172.231   10.299  ?   187.571   14.775  157.730   14.364  166.300   6.6238  152.392   7.0275 13.90811 9.657125     ? 
1 1 1   23    6    3 o  113.579   5.3443   87.633   8.1183  ?    85.790   11.021   89.819   12.003  112.328   7.3151  114.829   7.7934 -2.501678 10.68866     ? 
1 1 1   23    6    4 o   85.054   5.6796   50.453   6.3041  ?    38.277   9.0944   61.716   8.7464   74.754   9.0701   95.353   6.8386 -20.59904 11.35928     ? 
1 1 1   23    6    5 o   42.965   7.9383   13.237   4.6154  ?    13.396   6.7935   13.100   6.2898   43.195   11.516   42.735   10.930 0.4593201 15.87669     ? 
1 1 1   23    6    6 o   75.606   5.7592   39.351   5.7836  ?    35.371   8.4926   42.794   7.8983   71.899   8.8062   79.312   7.4246 -7.412766 11.51840     ? 
1 1 1   23    6    7 o   46.623   7.8699   16.034   4.8311  ?    13.027   7.6070   18.067   6.2544   42.735   12.487   50.511   9.5822 -7.776196 15.73982     ? 
1 1 1   23    6    8 o  125.816   4.9686  107.807   8.3663  ?   102.115   12.008  113.178   11.663  122.514   7.3071  129.119   6.7346 -6.604568 9.937250     ? 
1 1 1   23    6    9 o  114.006   5.0670   88.290   7.7424  ?    92.015   11.215   84.897   10.702  116.294   7.1897  111.717   7.1420 4.577682 10.13408     ? 
1 1 1   23    6   10 o   94.112   5.4049   60.918   6.7631  ?    53.389   9.7565   67.882   9.3834   88.340   8.2340   99.884   7.0039 -11.54411 10.80986     ? 
1 1 1   23    6   11 o  158.702   5.1713  171.826   10.943  ?   172.784   14.725  170.644   16.354  159.342   6.8895  158.062   7.7138 1.280334 10.34252     ? 
1 1 1   23    6   12 o   68.680   6.0159   32.365   5.5299  ?    32.122   8.0709   32.580   7.5920   68.384   8.7993   68.976   8.2061 -0.5922852 12.03189     ? 
1 1 1   23    6   13 o   83.270   5.5467   47.465   6.1818  ?    45.237   8.8908   49.549   8.6012   81.314   8.1517   85.227   7.5242 -3.912270 11.09338     ? 
1 1 1   23    6   14 o   22.075   6.7469  -0.4631   3.6419  ?    0.1180   5.4479  -0.9325   4.8969   23.212   9.9065   20.938   9.1620 2.274933 13.49374     ? 
1 1 1   23    6   15 o   88.468   6.1033   54.641   7.0257  ?    49.277   11.053   58.277   9.1009   84.484   9.7540   92.451   7.3391 -7.967323 12.20670     ? 
1 1 1   23    6   16 o  112.589   5.5627   84.987   8.2930  ?    98.451   13.068   75.910   10.730  119.818   8.1315  105.360   7.5931 14.45821 11.12548     ? 
1 1 1   23    6   17 o   33.612   6.9810   6.1372   4.3488  ?   -4.1773   6.3621   15.183   5.9579   21.317   9.7824   45.908   9.9619 -24.59057 13.96195     ? 
1 1 1   23    6   18 o   93.090   5.8984   60.373   7.2472  ?    55.924   11.028   63.755   9.6145   89.774   9.1588   96.406   7.4353 -6.631699 11.79688     ? 
1 1 1   23    6   19 o   49.400   8.1001   18.489   5.5465  ?    24.904   7.4418   10.473   8.3191   59.819   9.2750   38.981   13.282 20.83755 16.20013     ? 
1 1 1   23    6   20 o   64.415   6.6339   28.262   5.6050  ?    32.019   9.1210   25.983   7.1048   67.595   10.060   61.235   8.6502 6.359680 13.26775     ? 
1 1 1   23    6   21 o   46.509   8.3661   16.029   5.2299  ?    15.941   7.5003   16.112   7.2962   46.356   11.977   46.662   11.684 -0.3066330 16.73217     ? 
1 1 1   23    6   22 o   35.000   8.5421   6.6242   5.4630  ?   -0.4934   7.5765   14.332   7.8842   26.225   11.438   43.775   12.690 -17.54955 17.08420     ? 
1 1 1   23    6   23 o   96.392   6.9606   62.128   8.6045  ?    53.998   10.478   78.963   15.078   87.725   8.9050  105.058   10.701 -17.33225 13.92121     ? 
1 1 1   23    6   24 o   91.255   7.2027   60.287   8.5368  ?    43.940   12.070   76.652   12.076   77.894   11.552  104.617   8.6060 -26.72282 14.40541     ? 
1 1 1   23    6   25 o   66.090   8.2218   32.992   6.8480  ?    27.327   10.691   36.934   8.9178   59.708   13.647   72.473   9.1739 -12.76500 16.44361     ? 
1 1 1   23    6   26 o   71.674   13.562   40.604   11.176  ?    48.922   26.279   38.768   12.349   71.965   23.590   71.384   13.389 0.5804825 27.12454     ? 
1 1 1   23    6   27 o   29.611   8.6007   3.3331   5.4901  ?    2.2612   8.0600   4.2610   7.4986   28.996   12.197   30.227   12.130 -1.230612 17.20149     ? 
1 1 1   23    6   28 o   46.479   9.5152   16.634   6.3288  ?    20.937   9.4120   13.082   8.5504   51.570   13.463   41.389   13.451 10.18103 19.03040     ? 
1 1 1   23    6   29 o   64.142   8.6370   31.803   7.1421  ?    36.379   9.5937   26.113   10.697   70.986   10.076   57.298   14.031 13.68874 17.27397     ? 
1 1 1   23    6   30 o   35.407   8.9949   5.5841   6.2775  ?   -3.7032   8.4493   17.027   9.3787   24.783   11.336   46.031   13.969 -21.24758 17.98989     ? 
1 1 1   23    6   31 o   57.111   9.5128   26.433   6.9802  ?    28.263   11.514   25.369   8.7769   57.562   14.824   56.660   11.926 0.9022522 19.02566     ? 
1 1 1   23    6   32 o   28.067   8.3250   2.7047   5.3518  ?    0.4915   7.6928   4.7806   7.4502   26.235   11.482   29.900   12.058 -3.664980 16.64996     ? 
1 1 1   23    6   33 o   54.407   9.6771   22.483   7.0182  ?    38.527   12.139   14.429   8.6014   67.485   13.875   41.328   13.494 26.15730 19.35410     ? 
1 1 1   23    6   34 o   36.689   8.7538   8.9959   6.7068  ?    19.932   8.5602  -8.3892   10.793   48.550   12.919   24.828   11.816 23.72142 17.50769     ? 
1 1 1   23    6   35 o   26.699   8.5748  -0.5563   6.2211  ?   -0.7321   7.4740  -0.1598   11.225   24.348   10.946   29.049   13.202 -4.701029 17.14960     ? 
1 1 1   23    6   36 o   32.830   8.8292   8.6052   5.7399  ?    3.1104   8.9216   12.486   7.4977   28.238   12.361   37.421   12.610 -9.183075 17.65849     ? 
1 1 1   23    7    0 o  121.318   8.9792  108.798   11.902  ?    93.794   22.970  114.305   13.916  113.377   16.028  129.259   8.0998 -0.000000 0.000000     ? 
1 1 1   23    7    1 o  110.904   5.1269   83.603   7.6227  ?    84.065   10.967   83.170   10.603  111.179   7.3540  110.629   7.1455 0.5502090 10.25376     ? 
1 1 1   23    7    2 o  194.513   4.7904  256.823   12.495  ?   254.616   17.828  258.954   17.517  193.661   6.8633  195.365   6.6849 -1.703690 9.580834     ? 
1 1 1   23    7    3 o   50.563   7.2951   18.822   4.8357  ?    11.552   7.0967   25.123   6.6071   40.442   12.124   60.684   8.1173 -20.24189 14.59028     ? 
1 1 1   23    7    4 f  142.090   4.9046  137.042   9.3443  ?   140.036   13.425  134.228   13.014  143.585   6.9707  140.594   6.9013 2.991562 9.809118     ? 
1 1 1   23    7    5 o  156.718   4.8445  166.981   10.170  ?   160.869   14.571  172.787   14.202  153.858   7.0606  159.578   6.6350 -5.719833 9.688919     ? 
1 1 1   23    7    6 o  116.545   5.0547   92.320   7.8945  ?    93.196   11.432   91.521   10.915  117.043   7.2819  116.046   7.0125 0.9971237 10.10943     ? 
1 1 1   23    7    7 o   67.373   6.3057   30.231   5.5970  ?    39.623   8.7102   23.626   7.3047   76.094   8.5340   58.651   9.2854 17.44265 12.61142     ? 
1 1 1   23    7    8 o   83.134   5.8704   47.227   6.4994  ?    40.049   8.9870   55.098   9.4106   76.424   8.7672   89.844   7.8091 -13.42051 11.74077     ? 
1 1 1   23    7    9 o   68.421   6.0464   32.013   5.5413  ?    33.818   8.0971   30.423   7.5996   70.222   8.5966   66.620   8.5048 3.602722 12.09271     ? 
1 1 1   23    7   10 o   45.765   7.7509   14.978   4.7472  ?    19.172   6.9503   11.311   6.4994   51.754   10.374   39.776   11.519 11.97802 15.50176     ? 
1 1 1   23    7   11 o  167.810   4.8336  192.258   10.835  ?   174.458   15.443  209.519   15.207  160.003   7.1956  175.617   6.4558 -15.61424 9.667177     ? 
1 1 1   23    7   12 o   60.593   6.3719   25.215   5.1702  ?    25.368   7.5386   25.080   7.1041   60.726   9.2553   60.459   8.7605 0.2673645 12.74388     ? 
1 1 1   23    7   13 o   49.506   7.7677   17.737   5.0453  ?    21.022   7.1205   14.424   7.1498   54.355   10.140   44.658   11.770 9.697514 15.53537     ? 
1 1 1   23    7   14 o   52.376   7.2585   19.742   4.9441  ?    15.965   7.2925   22.956   6.7259   46.917   11.643   57.834   8.6704 -10.91718 14.51696     ? 
1 1 1   23    7   15 o   62.010   6.8927   27.794   5.4013  ?    20.701   7.8816   34.076   7.4168   53.475   11.340   70.546   7.8382 -17.07161 13.78545     ? 
1 1 1   23    7   16 o   57.273   7.2578   23.524   5.3846  ?    20.077   7.8598   26.572   7.3916   52.508   11.480   62.037   8.8831 -9.529156 14.51557     ? 
1 1 1   23    7   17 o   64.019   7.7081   30.888   6.0428  ?    23.620   9.7890   35.363   7.6809   56.352   13.185   71.686   7.9883 -15.33414 15.41626     ? 
1 1 1   23    7   18 o   37.711   8.3152   9.9509   4.6739  ?    12.226   6.9826   8.1039   6.2912   40.940   11.964   34.481   11.551 6.459045 16.63035     ? 
1 1 1   23    7   19 o   52.392   7.7371   20.025   5.2608  ?    19.530   7.5080   20.503   7.3736   51.669   11.160   53.115   10.720 -1.445702 15.47413     ? 
1 1 1   23    7   20 o   84.701   6.8162   50.218   7.7319  ?    51.124   10.708   49.232   11.176   85.611   9.3252   83.791   9.9441 1.820023 13.63248     ? 
1 1 1   23    7   21 o   64.591   8.0930   30.864   6.6707  ?    33.621   8.7666   27.072   10.281   69.237   9.4399   59.945   13.148 9.292130 16.18597     ? 
1 1 1   23    7   22 o  103.787   5.6902   74.937   7.9175  ?    72.827   11.243   77.012   11.152  102.268   8.1961  105.306   7.8954 -3.037712 11.38035     ? 
1 1 1   23    7   23 o  136.333   5.2871  128.813   9.6681  ?   129.427   13.712  128.206   13.633  136.654   7.4811  136.012   7.4732 0.6411896 10.57426     ? 
1 1 1   23    7   24 o  118.385   6.8523   99.941   10.148  ?    96.666   17.668  101.553   12.396  115.759   11.379  121.011   7.6375 -5.251427 13.70465     ? 
1 1 1   23    7   25 o  113.198   5.8946   89.601   8.9075  ?    91.249   12.101   87.651   13.160  114.576   7.8741  111.820   8.7741 2.755753 11.78926     ? 
1 1 1   23    7   26 o   73.239   7.6042   39.731   7.1335  ?    43.894   9.5864   34.565   10.678   78.752   9.0754   67.727   12.204 11.02555 15.20843     ? 
1 1 1   23    7   27 o   29.950   8.6209   3.5867   5.5186  ?    1.2124   7.9204   5.8270   7.6936   27.820   11.911   32.081   12.467 -4.260313 17.24180     ? 
1 1 1   23    7   28 o   21.851   6.9840  -6.4233   4.8074  ?    2.3203   6.8876 -14.7298   6.7132   27.328   11.369   16.374   8.1151 10.95337 13.96795     ? 
1 1 1   23    7   29 o   37.201   9.6680   9.6234   6.3387  ?    9.0334   8.9492   10.217   8.9794   36.526   13.621   37.875   13.724 -1.349049 19.33606     ? 
1 1 1   23    7   30 f   27.301   8.4791   0.2074   5.9471  ?    0.8265   8.9012  -0.2918   7.9929   28.347   12.380   26.255   11.590 2.091116 16.95811     ? 
1 1 1   23    7   31 o   50.130   10.739   21.393   7.7402  ?    25.033   12.178   18.927   10.026   53.098   15.874   47.162   14.469 5.936146 21.47824     ? 
1 1 1   23    7   32 o   24.628   7.7492  -1.7385   5.4389  ?   -8.6227   8.5970   2.8556   7.0230   21.904   10.458   27.352   11.438 -5.448238 15.49838     ? 
1 1 1   23    7   33 o   27.010   8.7926  -1.2479   6.6383  ?  -23.7857   17.486   2.5471   7.1754   27.095   13.367   26.925   11.427 0.1696758 17.58516     ? 
1 1 1   23    7   34 f   24.305   7.9118  -2.8646   5.8586  ?   -6.1986   9.7545  -0.9833   7.3275   24.455   11.517   24.156   10.851 0.2985992 15.82354     ? 
1 1 1   23    7   35 o   44.361   9.7428   17.919   7.1921  ?    7.9509   10.220   27.700   10.123   33.328   13.855   55.394   13.701 -22.06621 19.48561     ? 
1 1 1   23    8    0 o  138.717   7.5746  124.668   12.525  ?   153.515   24.534  114.499   14.566  148.214   12.548  129.219   8.4880 -0.000000 0.000000     ? 
1 1 1   23    8    1 o  179.359   4.8079  218.331   11.547  ?   236.170   16.553  201.425   16.115  186.550   6.6156  172.167   6.9785 14.38216 9.615891     ? 
1 1 1   23    8    2 o  151.699   4.8874  156.398   9.9402  ?   154.468   14.217  158.243   13.903  150.749   7.0311  152.648   6.7905 -1.899506 9.774863     ? 
1 1 1   23    8    3 o  163.297   5.2029  183.235   11.216  ?   170.441   17.099  192.898   14.860  158.003   8.0684  168.592   6.5713 -10.58958 10.40584     ? 
1 1 1   23    8    4 o  107.424   5.1384   78.575   7.3941  ?    77.858   10.706   79.230   10.225  106.912   7.4655  107.937   7.0624 -1.025101 10.27676     ? 
1 1 1   23    8    5 o   39.717   7.7677   10.659   4.8078  ?    18.304   6.8165   3.0907   6.7821   50.598   10.392   28.835   11.548 21.76254 15.53541     ? 
1 1 1   23    8    6 o  144.620   4.8867  142.007   9.4612  ?   154.797   13.676  130.265   13.103  150.900   6.7568  138.341   7.0614 12.55836 9.773320     ? 
1 1 1   23    8    7 o   60.266   6.6878   24.776   5.3373  ?    26.588   8.3455   23.522   6.9427   62.010   10.034   58.522   8.8448 3.488186 13.37560     ? 
1 1 1   23    8    8 o   50.092   7.3725   18.125   4.7701  ?    16.687   7.1109   19.302   6.4321   48.029   11.238   52.156   9.5462 -4.126694 14.74506     ? 
1 1 1   23    8    9 o   96.736   5.3101   63.999   6.8667  ?    61.946   10.033   65.807   9.4184   95.195   7.8573   98.277   7.1450 -3.082565 10.62015     ? 
1 1 1   23    8   10 o  145.781   5.1991  144.507   10.130  ?   140.776   13.685  149.027   15.065  143.786   7.0960  147.776   7.6007 -3.989944 10.39823     ? 
1 1 1   23    8   11 o   46.981   7.5411   15.719   4.6293  ?    17.765   6.9389   14.078   6.2145   49.732   10.718   44.230   10.611 5.501778 15.08229     ? 
1 1 1   23    8   12 o   34.209   7.9623   7.6470   4.2291  ?    9.6920   6.4277   6.0860   5.6158   37.267   11.610   31.151   10.899 6.115234 15.92465     ? 
1 1 1   23    8   13 o   46.833   7.0184   14.537   4.8922  ?    29.660   7.3706   2.6275   6.5407   65.777   8.3543   27.888   11.280 37.88832 14.03683     ? 
1 1 1   23    8   14 o   55.209   7.1479   21.878   5.1008  ?    18.569   7.5529   24.653   6.9164   50.557   11.409   59.861   8.6142 -9.303764 14.29571     ? 
1 1 1   23    8   15 o   75.847   6.0041   40.353   5.9852  ?    32.707   8.7162   47.175   8.2331   68.680   9.4618   83.015   7.3940 -14.33544 12.00822     ? 
1 1 1   23    8   16 o   78.617   6.2326   43.260   6.4471  ?    39.864   9.8899   45.769   8.5019   75.631   9.7492   81.603   7.7675 -5.972275 12.46519     ? 
1 1 1   23    8   17 o   82.115   5.9867   47.679   6.4299  ?    37.760   9.4106   56.365   8.8059   73.587   9.5343   90.643   7.2430 -17.05505 11.97348     ? 
1 1 1   23    8   18 o  135.381   5.9101  126.489   10.711  ?   130.225   15.726  123.257   14.629  137.148   8.5489  133.614   8.1631 3.534668 11.82027     ? 
1 1 1   23    8   19 o   30.780   8.2473   5.1688   4.7059  ?    3.9321   6.8615   6.2671   6.4665   29.570   11.689   31.989   11.638 -2.419313 16.49468     ? 
1 1 1   23    8   20 o   74.675   8.8237   44.840   7.5436  ?    31.343   13.343   51.180   9.1453   63.350   15.766   85.999   7.9282 -22.64938 17.64743     ? 
1 1 1   23    8   21 o   70.125   8.1674   36.013   7.4628  ?    39.325   10.417   32.520   10.697   74.328   10.449   65.922   12.556 8.405327 16.33484     ? 
1 1 1   23    8   22 o   84.679   6.7256   49.386   7.5403  ?    60.993   11.771   41.310   9.8194   92.932   9.4434   76.425   9.5791 16.50728 13.45128     ? 
1 1 1   23    8   23 o   88.369   7.7877   57.162   9.0208  ?    64.796   12.189   47.920   13.413   95.779   9.4884   80.959   12.352 14.82012 15.57549     ? 
1 1 1   23    8   24 o   64.337   10.197   32.452   8.5727  ?    28.237   12.786   35.895   11.555   59.638   15.750   69.036   12.954 -9.397388 20.39319     ? 
1 1 1   23    8   25 o   50.346   8.8062   19.796   6.0337  ?    24.339   8.1714   14.349   8.9470   57.262   11.039   43.431   13.723 13.83111 17.61239     ? 
1 1 1   23    8   26 o   43.504   8.1129   13.884   5.4999  ?    3.9555   7.7358   24.031   7.8210   30.160   12.243   56.849   10.648 -26.68963 16.22586     ? 
1 1 1   23    8   27 o   43.855   9.1670   14.523   5.9856  ?    20.310   8.7312   9.3910   8.2217   51.092   12.775   36.618   13.151 14.47433 18.33403     ? 
1 1 1   23    8   28 o  106.545   8.6572   84.594   12.262  ?    86.201   18.640   83.369   16.280  106.722   13.022  106.369   11.411 0.3525391 17.31435     ? 
1 1 1   23    8   29 o   46.973   9.2289   17.518   5.9959  ?    18.148   9.0149   17.018   8.0293   47.521   13.506   46.424   12.581 1.096741 18.45788     ? 
1 1 1   23    8   30 o   65.038   8.2924   33.209   6.9498  ?    29.970   10.478   35.754   9.2866   60.634   13.253   69.442   9.9704 -8.807659 16.58487     ? 
1 1 1   23    8   31 o   70.612   7.5375   37.512   7.1251  ?    36.794   9.7475   38.335   10.441   70.098   10.367   71.127   10.944 -1.029236 15.07495     ? 
1 1 1   23    8   32 o   40.409   9.6874   12.037   6.8959  ?    22.584   10.307   3.4884   9.2787   50.666   14.456   30.153   12.900 20.51250 19.37474     ? 
1 1 1   23    8   33 o   24.799   7.8357  -0.7350   5.3250  ?    0.9311   7.8215  -2.1745   7.2702   26.353   11.554   23.246   10.587 3.106989 15.67140     ? 
1 1 1   23    8   34 o   28.306   8.7778   0.1361   5.8762  ?    8.5552   10.866  -3.3442   6.9860   34.794   14.361   21.819   10.098 12.97529 17.55559     ? 
1 1 1   23    8   35 o   20.614   6.7823  -4.9156   4.7788  ?    0.6322   6.5965 -11.0434   6.9327   23.743   10.502   17.486   8.5851 6.256557 13.56464     ? 
1 1 1   23    9    0 o  143.375   8.0708  140.977   13.346  ?   147.471   26.383  138.743   15.471  144.316   13.928  142.434   8.1592 -0.000000 0.000000     ? 
1 1 1   23    9    1 o  179.201   4.8001  218.172   11.526  ?   232.329   16.556  204.856   16.056  184.878   6.6764  173.525   6.8985 11.35301 9.600188     ? 
1 1 1   23    9    2 o  232.238   4.8263  367.032   15.026  ?   357.834   21.393  375.990   21.111  229.302   6.9556  235.174   6.6926 -5.872375 9.652548     ? 
1 1 1   23    9    3 o  142.202   5.2081  137.044   9.8393  ?   143.818   15.132  132.081   12.951  145.094   7.7756  139.310   6.9309 5.784546 10.41616     ? 
1 1 1   23    9    4 o  153.117   4.8597  159.352   9.9698  ?   170.177   14.349  149.249   13.862  158.173   6.7633  148.060   6.9804 10.11308 9.719442     ? 
1 1 1   23    9    5 o   59.776   6.7512   25.093   5.2481  ?    23.801   7.7874   26.169   7.1036   57.793   10.430   61.759   8.5754 -3.965637 13.50246     ? 
1 1 1   23    9    6 o  176.587   4.8283  212.028   11.432  ?   218.897   16.423  205.571   15.923  179.360   6.8265  173.814   6.8299 5.546219 9.656541     ? 
1 1 1   23    9    7 o   99.673   5.7077   68.625   7.5051  ?    63.823   11.463   72.227   9.9291   96.388   8.8665  102.958   7.1900 -6.569298 11.41541     ? 
1 1 1   23    9    8 o  122.246   5.0075  101.669   8.2029  ?   103.309   11.901  100.185   11.322  123.152   7.2044  121.340   6.9568 1.812973 10.01500     ? 
1 1 1   23    9    9 o  135.735   4.9578  125.515   9.0095  ?   122.525   13.050  128.238   12.454  134.119   7.2542  137.350   6.7599 -3.230957 9.915665     ? 
1 1 1   23    9   10 o   74.316   7.0512   40.975   6.3447  ?    30.097   10.112   48.038   8.1481   64.655   12.106   83.977   7.2339 -19.32143 14.10232     ? 
1 1 1   23    9   11 o   85.537   6.4159   48.947   6.9957  ?    54.787   12.200   46.085   8.5390   88.945   10.226   82.130   7.7515 6.815147 12.83183     ? 
1 1 1   23    9   12 o   86.362   6.4882   52.442   7.3551  ?    44.175   10.974   59.185   9.9105   79.763   10.257   92.961   7.9482 -13.19774 12.97648     ? 
1 1 1   23    9   13 o  150.702   5.3930  156.618   10.669  ?   149.849   16.698  161.288   13.869  147.583   8.4352  153.821   6.7219 -6.238647 10.78592     ? 
1 1 1   23    9   14 o  101.453   5.7666   69.218   7.7111  ?    79.487   12.371   62.692   9.8614  107.324   8.5935   95.582   7.6920 11.74275 11.53321     ? 
1 1 1   23    9   15 o  114.745   6.2303   91.329   9.0204  ?    90.739   15.608   91.625   11.053  113.837   10.222  115.653   7.1253 -1.816551 12.46055     ? 
1 1 1   23    9   16 f   78.740   9.3548   46.307   8.5679  ?    47.653   10.175   43.027   15.886   82.780   9.1637   74.700   16.312 8.079689 18.70958     ? 
1 1 1   23    9   17 o  106.214   7.4308   71.851   9.3114  ?    64.437   10.640   96.106   19.245   96.589   8.2124  115.838   12.386 -19.24857 14.86166     ? 
1 1 1   23    9   18 o   45.831   9.9171   14.306   6.0919  ?    12.534   7.1145   19.178   11.794   41.348   12.074   50.314   15.736 -8.966747 19.83429     ? 
1 1 1   23    9   19 o   45.079   9.3514   15.262   5.7935  ?    14.052   10.445   15.800   6.9626   43.970   14.884   46.188   11.326 -2.217453 18.70279     ? 
1 1 1   23    9   20 o   92.249   7.5061   62.303   8.2977  ?    56.606   15.231   64.708   9.8951   87.841   12.927   96.658   7.6323 -8.817474 15.01226     ? 
1 1 1   23    9   21 o   63.843   10.345   31.864   8.6948  ?    27.910   12.351   35.749   12.242   59.379   15.384   68.307   13.836 -8.927895 20.69048     ? 
1 1 1   23    9   22 o   71.721   9.3125   38.708   8.5756  ?    39.540   11.153   37.504   13.412   74.064   11.227   69.378   14.861 4.685829 18.62492     ? 
1 1 1   23    9   23 o  122.051   6.0759  104.160   9.9448  ?   101.657   14.029  106.688   14.100  120.528   8.6777  123.575   8.5067 -3.046707 12.15178     ? 
1 1 1   23    9   24 o   29.383   8.3295   3.7803   5.0030  ?    4.6252   7.1476   2.9687   7.0052   30.376   11.955   28.389   11.602 1.986921 16.65895     ? 
1 1 1   23    9   25 o   46.882   9.5709   17.150   6.3771  ?    19.068   9.0999   15.299   8.9395   49.362   13.400   44.402   13.669 4.959785 19.14189     ? 
1 1 1   23    9   26 o  110.327   6.1529   86.698   9.0077  ?    82.084   13.521   90.379   12.079  107.180   9.4051  113.474   7.9360 -6.293556 12.30589     ? 
1 1 1   23    9   27 o   51.426   12.634   22.472   11.010  ?    27.127   14.076   15.137   17.670   56.570   17.101   46.283   18.603 10.28727 25.26897     ? 
1 1 1   23    9   28 o   25.351   7.7336  -3.5120   5.5070  ?    5.7865   7.5595 -14.0269   8.0387   31.684   12.345   19.019   9.3185 12.66558 15.46713     ? 
1 1 1   23    9   29 o   48.572   8.6902   17.736   6.3351  ?    6.6891   8.4420   31.976   9.5846   32.942   12.983   64.202   11.555 -31.26028 17.38048     ? 
1 1 1   23    9   30 o   73.551   8.4245   42.490   7.9634  ?    34.821   11.379   49.851   11.148   65.291   13.441   81.810   10.160 -16.51841 16.84896     ? 
1 1 1   23    9   31 o   90.449   9.2025   68.703   10.068  ?    85.996   13.517   47.146   15.091  107.848   9.3439   73.050   15.857 34.79840 18.40502     ? 
1 1 1   23    9   32 o   53.926   9.6105   24.862   6.9691  ?    21.486   9.5303   28.744   10.217   49.671   13.807   58.181   13.373 -8.509220 19.22109     ? 
1 1 1   23    9   33 o   39.913   9.7468   13.765   6.6185  ?    17.287   8.6883   8.8947   10.216   44.676   13.419   35.150   14.139 9.526134 19.49367     ? 
1 1 1   23    9   34 o   27.299   8.4460   2.4091   5.8247  ?    0.8806   9.3813   3.3680   7.4304   27.332   12.278   27.267   11.601 0.6453323E-01 16.89194     ? 
1 1 1   23   10    0 o   50.897   13.342   20.935   7.8700  ?    0.0000   0.0000   20.935   7.8700   50.897   13.342   50.897   13.342 -0.000000 0.000000     ? 
1 1 1   23   10    1 o   88.502   6.1620   54.017   7.2772  ?    48.928   10.443   58.822   10.146   84.305   9.2355   92.700   8.1602 -8.394417 12.32404     ? 
1 1 1   23   10    2 o   95.879   6.0187   62.918   7.7331  ?    66.243   11.211   59.901   10.681   98.293   8.5032   93.465   8.5201 4.827461 12.03733     ? 
1 1 1   23   10    3 o   59.012   8.1968   24.778   6.1513  ?    26.563   9.7789   23.609   7.9130   60.516   12.463   57.509   10.651 3.006798 16.39365     ? 
1 1 1   23   10    4 o  184.247   5.5347  232.130   13.661  ?   225.672   19.632  238.193   19.021  181.659   8.0574  186.834   7.5901 -5.174881 11.06937     ? 
1 1 1   23   10    5 o  215.492   5.5398  316.596   15.994  ?   338.499   23.120  296.496   22.148  222.673   7.7411  208.311   7.9269 14.36221 11.07969     ? 
1 1 1   23   10    6 o   85.481   6.5522   51.879   7.2518  ?    39.204   10.721   62.571   9.8462   75.203   10.628   95.758   7.6660 -20.55445 13.10437     ? 
1 1 1   23   10    7 o  103.922   5.8396   74.018   8.1218  ?    71.782   11.770   76.050   11.221  102.341   8.5745  105.503   7.9298 -3.162392 11.67916     ? 
1 1 1   23   10    8 o  142.653   5.1991  138.081   9.9187  ?   130.726   13.413  146.956   14.734  138.522   7.2193  146.784   7.4836 -8.261780 10.39820     ? 
1 1 1   23   10    9 o   48.414   8.6609   16.085   5.5773  ?    12.102   7.0755   22.619   9.0638   41.105   12.052   55.723   12.442 -14.61856 17.32178     ? 
1 1 1   23   10   10 o   87.444   6.8790   54.850   7.5975  ?    59.871   9.5727   46.304   12.489   93.571   7.6272   81.316   11.450 12.25572 13.75802     ? 
1 1 1   23   10   11 o  130.472   6.2483  116.820   10.783  ?   114.068   14.056  120.755   16.809  128.888   8.1308  132.056   9.4898 -3.167236 12.49666     ? 
1 1 1   23   10   12 o   56.576   8.3786   22.705   6.0279  ?    20.282   7.6483   26.677   9.7935   52.848   11.141   60.305   12.517 -7.457169 16.75725     ? 
1 1 1   23   10   13 o   42.675   8.0967   13.171   4.8191  ?    16.945   6.9743   9.7232   6.6666   48.187   11.029   37.162   11.857 11.02506 16.19345     ? 
1 1 1   23   10   14 o  113.661   6.0043   88.470   8.9653  ?    85.135   11.479   93.685   14.356  111.251   7.6924  116.071   9.2214 -4.819893 12.00867     ? 
1 1 1   23   10   15 o   88.748   6.2395   54.486   7.4166  ?    57.829   10.840   51.544   10.170   91.290   8.8525   86.206   8.7954 5.084473 12.47896     ? 
1 1 1   23   10   16 o   60.310   7.3485   26.049   5.7758  ?    28.906   8.0993   23.092   8.2389   64.400   9.3764   56.219   11.318 8.180550 14.69709     ? 
1 1 1   23   10   17 o   92.082   5.5683   58.281   6.8628  ?    63.011   10.092   54.212   9.3598   95.543   7.8754   88.622   7.8741 6.920952 11.13656     ? 
1 1 1   23   10   18 o   79.080   6.8657   43.350   7.1437  ?    56.501   10.760   32.984   9.5529   89.941   8.9193   68.219   10.440 21.72161 13.73136     ? 
1 1 1   23   10   19 o   78.935   10.242   47.363   8.7021  ?    47.185   18.528   47.414   9.8569   75.635   18.432   82.236   8.9362 -6.600677 20.48404     ? 
1 1 1   23   10   20 o   46.259   11.859   12.836   6.9595  ?    21.459   19.851   11.627   7.4312   52.831   20.156   39.688   12.503 13.14284 23.71873     ? 
1 1 1   23   10   21 o   90.374   6.4398   57.949   7.6122  ?    54.981   11.977   59.961   9.8597   87.899   10.159   92.849   7.9170 -4.949669 12.87966     ? 
1 1 1   23   10   22 o   85.037   8.5114   50.730   9.4881  ?    44.348   11.970   61.520   15.563   78.442   11.377   91.632   12.663 -13.18954 17.02271     ? 
1 1 1   23   10   23 o   98.819   8.3753   71.568   11.006  ?    75.072   14.915   67.378   16.308  102.102   10.891   95.536   12.727 6.566292 16.75054     ? 
1 1 1   23   10   24 o   95.268   6.2995   64.975   7.9350  ?    58.541   11.847   70.210   10.686   90.432   9.7666  100.103   7.9590 -9.671097 12.59893     ? 
1 1 1   23   10   25 o   22.407   6.9486  -1.2803   4.1253  ?   -4.3737   5.8853   1.7075   5.7841   19.827   9.2083   24.987   10.409 -5.159971 13.89720     ? 
1 1 1   23   10   26 o   42.330   12.745   7.6345   12.677  ?    14.871   19.295   2.1376   16.817   46.752   19.198   37.909   16.768 8.843399 25.49004     ? 
1 1 1   23   10   27 o   16.589   8.1066 -16.7676   4.1048  ?  -22.5340   5.6572 -10.3566   5.9651  ?   ?    16.589   8.1066      ?      ?     ? 
1 1 1   23   10   28 o   61.517   8.0118   29.167   6.3953  ?    23.444   9.0676   34.832   9.0212   54.116   12.709   68.918   9.7590 -14.80243 16.02369     ? 
1 1 1   23   10   29 o   79.725   6.6567   46.670   7.1128  ?    47.072   10.274   46.300   9.8566   79.928   9.5838   79.521   9.2410 0.4067307 13.31331     ? 
1 1 1   23   10   30 o   51.105   8.8833   21.113   6.0799  ?    25.447   8.9467   17.395   8.2875   56.300   12.200   45.910   12.916 10.38983 17.76651     ? 
1 1 1   23   10   31 o   50.899   9.1382   22.001   6.2696  ?    19.893   9.2434   23.797   8.5323   47.901   13.698   53.897   12.099 -5.995514 18.27634     ? 
1 1 1   23   10   32 o   71.456   7.7502   38.509   7.3163  ?    47.039   11.626   32.915   9.4143   77.636   11.165   65.276   10.752 12.36029 15.50042     ? 
1 1 1   23   10   33 o   54.067   9.4112   25.671   6.7240  ?    26.604   10.334   24.986   8.8546   54.079   14.102   54.055   12.467 0.2455521E-01 18.82241     ? 
1 1 1   23   11    0 o   25.063   13.939   5.9826   6.9345  ?    5.9826   6.9345   0.0000   0.0000   25.063   13.939   25.063   13.939 0.000000 0.000000     ? 
1 1 1   23   11    1 o  112.314   5.9681   86.427   8.9739  ?    79.791   12.597   93.264   12.787  107.860   8.7075  116.768   8.1641 -8.907730 11.93622     ? 
1 1 1   23   11    2 o  167.674   7.9865  202.671   14.186  ?   207.600   15.936  183.854   31.137  174.733   6.7994  160.615   14.453 14.11798 15.97296     ? 
1 1 1   23   11    3 f   63.998   10.153   31.538   7.3202  ?    33.138   8.2437   25.574   15.917   69.478   8.8461   58.519   18.277 10.95920 20.30513     ? 
1 1 1   23   11    4 o   40.502   8.4549   11.888   5.1200  ?    15.394   6.7280   7.0639   7.8919   46.177   11.017   34.827   12.829 11.34996 16.90977     ? 
1 1 1   23   11    5 o   95.561   5.9984   64.242   7.4765  ?    73.707   10.022   52.365   11.227  104.002   7.1846   87.119   9.6077 16.88336 11.99689     ? 
1 1 1   23   11    6 o   95.094   5.8048   61.219   7.3597  ?    54.458   9.8054   69.942   11.138   89.155   8.1997  101.033   8.2187 -11.87851 11.60959     ? 
1 1 1   23   11    7 f  168.969   5.2347  195.265   11.759  ?   197.096   15.675  192.908   17.784  170.087   6.8710  167.850   7.8991 2.237732 10.46931     ? 
1 1 1   23   11    8 o  147.972   5.2738  149.056   10.409  ?   143.683   13.905  155.906   15.700  145.069   7.1460  150.875   7.7580 -5.806229 10.54763     ? 
1 1 1   23   11    9 o  111.415   5.6520   85.416   8.3745  ?    86.809   11.198   83.648   12.615  112.629   7.4125  110.201   8.5343 2.427879 11.30398     ? 
1 1 1   23   11   10 o   60.352   7.2092   25.883   5.6716  ?    28.673   7.9691   23.019   8.0738   64.320   9.2371   56.384   11.071 7.936279 14.41836     ? 
1 1 1   23   11   11 o   38.504   8.3415   10.140   4.8365  ?    14.497   7.2256   6.6037   6.5100   44.427   11.891   32.582   11.702 11.84562 16.68305     ? 
1 1 1   23   11   12 o  139.316   5.3398  133.344   9.9442  ?   132.982   13.514  133.772   14.685  139.247   7.2355  139.384   7.8551 -0.1372070 10.67965     ? 
1 1 1   23   11   13 o  102.741   6.2720   73.713   8.4185  ?    75.464   10.838   71.048   13.368  104.710   7.7165  100.773   9.8898 3.936562 12.54400     ? 
1 1 1   23   11   14 o  173.541   5.7660  205.308   13.017  ?   197.484   16.384  218.704   21.438  169.661   7.1995  177.420   9.0085 -7.758743 11.53193     ? 
1 1 1   23   11   15 o   53.841   8.4426   20.818   5.8175  ?    24.467   9.4359   18.581   7.3889   57.375   12.606   50.308   11.234 7.067108 16.88519     ? 
1 1 1   23   11   16 o  138.754   6.6179  135.629   11.790  ?   131.259   19.522  138.138   14.793  136.101   10.694  141.406   7.7992 -5.305054 13.23581     ? 
1 1 1   23   11   17 o  144.535   6.2209  143.072   11.137  ?   153.768   20.315  138.477   13.316  147.250   10.286  141.820   7.0004 5.429871 12.44190     ? 
1 1 1   23   11   18 o   30.569   8.0475   5.4047   4.6527  ?   -0.4632   8.0777   8.3181   5.6918   26.969   11.785   34.170   10.962 -7.200586 16.09491     ? 
1 1 1   23   11   19 o  110.178   5.7400   85.624   8.2915  ?    79.091   12.859   90.274   10.848  106.035   9.0410  114.321   7.0746 -8.286179 11.47999     ? 
1 1 1   23   11   20 o   82.439   8.3379   55.067   7.6659  ?    37.134   13.503   63.596   9.3120   68.963   15.023   95.916   7.2381 -26.95278 16.67587     ? 
1 1 1   23   11   21 o  119.226   8.4801  105.379   9.9830  ?    99.320   23.881  106.662   10.989  113.892   15.633  124.560   6.5776 -10.66824 16.96029     ? 
1 1 1   23   11   22 o   31.438   8.7241   5.0650   5.3588  ?    5.9613   7.9105   4.3049   7.2851   32.702   12.660   30.173   12.007 2.528833 17.44814     ? 
1 1 1   23   11   23 o   41.306   8.9393   10.303   5.8552  ?    3.0389   7.3811   22.632   9.6163   28.809   11.857   53.803   13.381 -24.99416 17.87861     ? 
1 1 1   23   11   24 o   50.476   8.3993   19.505   5.6035  ?    17.486   7.8774   21.572   7.9724   47.610   12.261   53.342   11.483 -5.731575 16.79858     ? 
1 1 1   23   11   25 o   46.204   11.057   17.011   8.2037  ?    14.725   12.281   18.853   11.024   44.043   16.036   48.364   15.228 -4.321205 22.11443     ? 
1 1 1   23   11   26 o   23.881   7.4352  -0.8636   4.6590  ?    0.7401   6.5260  -2.5306   6.6536   25.150   10.791   22.612   10.232 2.538237 14.87036     ? 
1 1 1   23   11   27 o   44.858   8.8472   16.078   5.5466  ?    14.416   7.8415   17.742   7.8466   42.479   12.746   47.237   12.273 -4.758011 17.69443     ? 
1 1 1   23   11   28 o   61.731   7.8491   29.551   6.2365  ?    21.874   8.7422   37.507   8.8992   51.920   12.666   71.543   9.2739 -19.62278 15.69828     ? 
1 1 1   23   11   29 o   74.603   6.8668   41.337   6.7930  ?    48.467   9.6949   34.460   9.5210   81.533   8.8651   67.673   10.489 13.86074 13.73368     ? 
1 1 1   23   11   30 o   39.142   9.2230   12.777   5.7537  ?    10.431   8.4469   14.808   7.8587   36.283   13.286   42.001   12.796 -5.717995 18.44594     ? 
1 1 1   23   11   31 o   35.494   8.8726   9.6851   5.8555  ?    1.9849   9.2348   14.863   7.5724   28.823   12.598   42.164   12.497 -13.34038 17.74521     ? 
1 1 1   23   11   32 o   28.786   8.5253   3.9549   5.5827  ?    1.8986   7.8962   6.0101   7.8939   26.910   11.708   30.662   12.396 -3.752357 17.05066     ? 
1 1 1   23   11   33 o   27.563   8.5116   2.6968   6.0267  ?   -2.0242   10.167   5.2545   7.4832   26.215   12.150   28.911   11.924 -2.696617 17.02314     ? 
1 1 1   23   12    0 o   28.015   15.080   7.8586   7.8435  ?    0.0000   0.0000   7.8586   7.8435   28.015   15.080   28.015   15.080 -0.000000 0.000000     ? 
1 1 1   23   12    1 o   46.764   9.5616   14.191   6.3982  ?    23.936   10.610   8.6216   8.0206   56.789   14.015   36.739   13.011 20.04954 19.12315     ? 
1 1 1   23   12    2 o   83.501   7.0701   49.535   7.4237  ?    52.077   9.1949   44.774   12.582   87.188   7.8626   79.814   11.753 7.373985 14.14028     ? 
1 1 1   23   12    3 o   49.775   8.8436   16.154   5.8231  ?    10.697   7.1521   26.883   10.029   38.955   12.265   60.595   12.744 -21.63965 17.68722     ? 
1 1 1   23   12    4 o  142.046   9.4447  159.533   14.582  ?   175.462   16.958  114.334   28.566  159.955   7.9041  124.136   17.156 35.81866 18.88934     ? 
1 1 1   23   12    5 o   35.787   9.3575   6.4804   6.8877  ?    13.231   8.0705 -11.6224   13.216   42.787   12.952   28.788   13.509 13.99915 18.71504     ? 
1 1 1   23   12    6 o   50.796   13.238   19.125   9.1110  ?    19.125   9.1110   0.0000   0.0000   50.796   13.238  ?   ?       ?      ?     ? 
1 1 1   23   12    7 o   86.063   7.2793   51.381   8.3721  ?    47.024   11.283   56.718   12.489   82.047   10.252   90.079   10.337 -8.031525 14.55870     ? 
1 1 1   23   12    8 f   41.170   9.6671   11.643   5.8601  ?    11.458   6.9516   12.097   10.894   39.851   12.011   42.488   15.151 -2.636826 19.33412     ? 
1 1 1   23   12    9 o   41.653   8.7130   13.016   5.5127  ?    17.094   7.0645   6.6677   8.8153   48.332   11.128   34.974   13.410 13.35794 17.42593     ? 
1 1 1   23   12   10 f   93.807   6.8785   60.704   8.6010  ?    54.045   11.441   69.356   13.043   87.977   9.6958   99.637   9.7594 -11.65998 13.75700     ? 
1 1 1   23   12   11 o   40.673   9.3012   11.470   6.1106  ?    5.9169   8.8297   16.573   8.4652   34.159   13.333   47.187   12.972 -13.02750 18.60232     ? 
1 1 1   23   12   12 o   19.727   6.3708  -3.6590   3.8592  ?   -7.7960   6.0691  -0.8508   5.0003   18.338   8.7642   21.116   9.2488 -2.778412 12.74169     ? 
1 1 1   23   12   13 o   76.173   6.9951   40.660   7.1160  ?    40.593   10.550   40.716   9.6384   75.960   10.355   76.387   9.4073 -0.4272232 13.99026     ? 
1 1 1   23   12   14 o  148.457   6.5744  154.421   12.606  ?   152.410   20.715  155.604   15.886  146.850   10.517  150.064   7.8924 -3.214340 13.14889     ? 
1 1 1   23   12   15 o   89.441   7.3728   60.994   7.8025  ?    46.157   13.782   67.992   9.4654   79.513   12.923   99.368   7.1018 -19.85514 14.74562     ? 
1 1 1   23   12   16 o   40.090   8.6930   10.922   4.9837  ?    15.942   8.4499   8.2441   6.1713   45.851   13.092   34.329   11.440 11.52188 17.38592     ? 
1 1 1   23   12   17 o   92.625   6.3370   61.307   7.7178  ?    50.590   11.297   70.688   10.569   84.395   9.9795  100.856   7.8127 -16.46068 12.67397     ? 
1 1 1   23   12   18 o   62.198   7.6910   28.736   6.1336  ?    23.436   9.0580   33.223   8.3354   55.669   12.444   68.727   9.0422 -13.05825 15.38205     ? 
1 1 1   23   12   19 o   81.306   6.6546   46.464   7.2426  ?    50.745   10.538   42.632   9.9702   84.911   9.2531   77.702   9.5664 7.209267 13.30930     ? 
1 1 1   23   12   20 o   75.747   6.2188   39.705   6.2413  ?    49.366   9.3683   31.996   8.3690   84.103   8.3047   67.390   9.2588 16.71351 12.43759     ? 
1 1 1   23   12   21 o   36.422   9.2733   8.5051   5.0893  ?    9.8927   10.832   8.1120   5.7653   39.111   14.896   33.733   11.049 5.378803 18.54670     ? 
1 1 1   23   12   22 o   91.342   8.5556   66.355   8.8719  ?    51.704   15.842   73.049   10.709   80.546   15.222  102.138   7.8166 -21.59261 17.11125     ? 
1 1 1   23   12   23 o   47.233   8.7346   17.306   5.6285  ?    19.376   7.8371   15.100   8.0888   50.334   11.811   44.132   12.871 6.202320 17.46913     ? 
1 1 1   23   12   24 o   85.678   9.7657   59.697   10.184  ?    83.097   14.127   34.374   14.696  107.500   9.7973   63.855   16.896 43.64528 19.53132     ? 
1 1 1   23   12   25 o   19.526   6.5405  -9.3077   4.5842  ?   -1.4198   7.0603 -15.0570   6.0277   24.175   10.770   14.877   7.4244 9.298676 13.08105     ? 
1 1 1   23   12   26 o   49.212   8.7533   19.080   5.7898  ?    15.958   7.8290   22.848   8.6014   44.660   12.549   53.764   12.207 -9.103642 17.50669     ? 
1 1 1   23   12   27 o   42.107   8.8547   14.371   5.3809  ?    13.414   7.8266   15.229   7.4099   40.729   12.832   43.485   12.205 -2.755966 17.70931     ? 
1 1 1   23   12   28 o   55.556   8.2953   24.412   5.9932  ?    27.937   8.6330   21.133   8.3267   59.930   11.150   51.182   12.285 8.747719 16.59056     ? 
1 1 1   23   12   29 o   30.650   8.3497   5.7721   5.0068  ?    9.4006   7.2049   2.3834   6.9627   34.732   12.328   26.569   11.265 8.162910 16.69942     ? 
1 1 1   23   12   30 o   38.602   9.0011   12.185   5.4329  ?    14.642   7.9906   10.073   7.4089   41.637   12.941   35.567   12.515 6.069435 18.00217     ? 
1 1 1   23   12   31 o   60.917   8.7202   30.250   6.7769  ?    34.586   10.757   27.397   8.7263   63.903   12.993   57.932   11.634 5.971138 17.44041     ? 
1 1 1   23   12   32 o   39.572   9.3131   14.108   5.8901  ?    17.804   8.5395   10.753   8.1350   43.958   13.327   35.185   13.013 8.773003 18.62612     ? 
1 1 1   23   13    0 o  110.096   8.6976   84.018   12.659  ?    0.0000   0.0000   84.018   12.659  110.096   8.6976  110.096   8.6976 -0.000000 0.000000     ? 
1 1 1   23   13    1 o   78.855   10.995   40.676   8.9754  ?    57.173   21.758   37.293   9.8527   84.631   19.559   73.079   10.052 11.55178 21.99100     ? 
1 1 1   23   13    2 o   76.182   9.5216   38.295   8.0169  ?    50.812   17.423   34.933   9.0296   81.495   16.505   70.870   9.4990 10.62461 19.04319     ? 
1 1 1   23   13    3 o   94.058   8.3592   55.621   9.0561  ?    77.900   19.565   49.547   10.216  103.581   14.083   84.535   9.0102 19.04606 16.71844     ? 
1 1 1   23   13    4 o   62.840   7.7946   26.715   6.2762  ?    37.012   10.295   20.625   7.9175   72.590   10.574   53.089   11.455 19.50135 15.58928     ? 
1 1 1   23   13    5 o   39.616   8.8158   11.255   5.1460  ?    10.574   8.4259   11.659   6.4989   39.200   13.367   40.031   11.497 -0.8318558 17.63151     ? 
1 1 1   23   13    6 o   43.098   9.6031   13.505   6.1945  ?    13.605   9.0178   13.415   8.5238   43.287   13.788   42.910   13.370 0.3770065 19.20626     ? 
1 1 1   23   13    7 o   72.391   7.5296   37.144   7.2523  ?    39.824   9.9191   34.066   10.630   75.480   9.7976   69.303   11.436 6.177216 15.05911     ? 
1 1 1   23   13    8 o  112.085   5.5995   86.215   8.2228  ?    88.358   13.175   84.847   10.524  112.908   8.6996  111.261   7.0522 1.646507 11.19893     ? 
1 1 1   23   13    9 o  142.169   5.3479  138.434   10.000  ?   141.831   15.844  136.186   12.893  143.281   8.2440  141.056   6.8144 2.225082 10.69582     ? 
1 1 1   23   13   10 o   86.398   6.1375   51.044   6.8836  ?    54.624   11.406   48.992   8.6333   88.425   9.6166   84.371   7.6288 4.053886 12.27509     ? 
1 1 1   23   13   11 o  160.001   6.2189  186.175   12.152  ?   155.718   21.183  201.114   14.835  148.494   10.635  171.507   6.4490 -23.01361 12.43788     ? 
1 1 1   23   13   12 f  124.879   5.6342  110.667   9.0409  ?    96.716   14.493  119.555   11.568  117.637   9.1851  132.120   6.5276 -14.48238 11.26834     ? 
1 1 1   23   13   13 o   66.927   7.4165   33.070   6.0085  ?    29.585   10.283   34.877   7.4039   62.881   12.630   70.973   7.7776 -8.092083 14.83290     ? 
1 1 1   23   13   14 o   39.832   8.6160   10.924   4.8912  ?    15.176   8.2493   8.6191   6.0740   44.815   12.977   34.849   11.337 9.966389 17.23209     ? 
1 1 1   23   13   15 o   77.498   8.5144   46.292   7.9441  ?    37.373   13.222   51.330   9.9379   69.386   14.666   85.610   8.6546 -16.22403 17.02876     ? 
1 1 1   23   13   16 o   90.728   7.5004   59.538   8.7276  ?    56.487   14.365   61.322   10.988   87.957   12.176   93.499   8.7619 -5.542603 15.00086     ? 
1 1 1   23   13   17 o   36.353   8.9999   9.0461   5.2719  ?    8.5030   8.9773   9.3320   6.5133   36.613   13.644   36.093   11.740 0.5195084 17.99983     ? 
1 1 1   23   13   18 o   23.042   6.4766  -0.5443   3.9105  ?  -19.7001   7.8853   5.7036   4.5033   17.038   8.5013   29.045   9.7730 -12.00711 12.95315     ? 
1 1 1   23   13   19 o   60.831   8.4678   29.633   6.4894  ?    19.223   10.338   36.403   8.3365   49.620   14.573   72.042   8.6273 -22.42249 16.93554     ? 
1 1 1   23   13   20 o   79.217   6.6049   44.760   6.8944  ?    34.992   9.5749   55.278   9.9353   69.755   10.234   88.678   8.3530 -18.92239 13.20986     ? 
1 1 1   23   13   21 o   30.800   8.3845   5.4404   4.8842  ?    3.7260   7.7680   6.5612   6.2812   29.949   12.226   31.650   11.477 -1.701023 16.76904     ? 
1 1 1   23   13   22 o   63.446   8.8588   31.850   6.4446  ?    27.763   12.569   33.308   7.5064   58.093   15.740   68.799   8.1344 -10.70601 17.71756     ? 
1 1 1   23   13   23 o   54.564   7.5385   23.822   5.8506  ?    41.731   8.1960   5.2147   8.3542   77.074   7.9281   32.054   12.824 45.01951 15.07693     ? 
1 1 1   23   13   24 o   29.741   8.5465   3.3603   5.6070  ?    7.2351   7.4216  -1.7923   8.5582   33.235   12.402   26.247   11.763 6.988134 17.09309     ? 
1 1 1   23   13   25 o   44.679   9.4058   16.522   6.1061  ?    18.329   7.8894   13.823   9.6428   47.942   12.230   41.416   14.294 6.526146 18.81167     ? 
1 1 1   23   13   26 o   36.012   8.4372   9.1839   5.1689  ?    15.539   7.4631   3.3247   7.1658   43.922   12.221   28.102   11.636 15.81984 16.87442     ? 
1 1 1   23   13   27 o   65.629   7.5534   32.885   6.4390  ?    37.864   9.2011   28.106   9.0138   71.564   9.5857   59.695   11.676 11.86924 15.10675     ? 
1 1 1   23   13   28 o   75.375   6.7520   42.830   6.7554  ?    37.363   9.7111   47.957   9.4036   69.997   10.344   80.754   8.6817 -10.75701 13.50408     ? 
1 1 1   23   13   29 o   44.445   8.7350   16.725   5.7094  ?    10.472   8.3020   22.335   7.8644   36.231   13.186   52.660   11.460 -16.42812 17.47005     ? 
1 1 1   23   13   30 o   23.713   7.3464  -2.3173   4.7936  ?    5.3005   7.1480  -8.5433   6.4621   29.430   11.831   17.997   8.7122 11.43307 14.69270     ? 
1 1 1   23   13   31 o   26.342   8.0469   2.5369   5.2038  ?    1.5741   7.7498   3.3274   7.0223   25.977   11.442   26.707   11.317 -0.7300320 16.09374     ? 
1 1 1   23   14    0 o  111.293   7.4113   85.157   10.951  ?    85.157   10.951   0.0000   0.0000  111.293   7.4113  111.293   7.4113 0.000000 0.000000     ? 
1 1 1   23   14    1 o   49.482   7.5957   17.548   4.7493  ?    18.982   7.9092   16.740   5.9393   50.720   11.841   48.244   9.5164 2.475739 15.19132     ? 
1 1 1   23   14    2 o   29.264   7.6518   4.9999   4.0030  ?    1.8191   6.9523   6.5773   4.8959   27.471   11.425   31.057   10.182 -3.586182 15.30369     ? 
1 1 1   23   14    3 o   27.732   6.5517   2.3676   3.8621  ?   -8.2043   5.8943   10.321   5.1125   17.733   8.5179   37.731   9.9570 -19.99856 13.10332     ? 
1 1 1   23   14    4 o   91.656   6.0527   56.582   7.2018  ?    64.470   12.075   52.226   8.9723   96.196   9.3583   87.115   7.6786 9.081116 12.10538     ? 
1 1 1   23   14    5 o   34.352   8.6712   7.8485   5.0232  ?   -0.0782   10.611   10.138   5.7027   31.270   13.588   37.434   10.775 -6.163536 17.34232     ? 
1 1 1   23   14    6 o   54.033   7.7542   23.040   5.2797  ?    14.291   8.6505   28.234   6.6651   44.046   13.426   64.020   7.7619 -19.97323 15.50848     ? 
1 1 1   23   14    7 o  159.563   6.2536  176.847   13.257  ?   176.457   17.588  177.360   20.174  159.745   8.2084  159.382   9.4368 0.3628845 12.50721     ? 
1 1 1   23   14    8 o   43.194   8.9952   14.091   5.6528  ?    10.361   8.9952   16.526   7.2671   39.117   13.787   47.271   11.558 -8.153606 17.99046     ? 
1 1 1   23   14    9 o   74.885   7.7573   40.976   7.3096  ?    37.286   11.661   43.364   9.3813   70.899   12.730   78.872   8.8678 -7.972603 15.51455     ? 
1 1 1   23   14   10 o   63.408   8.6836   32.587   6.8048  ?    20.086   11.148   40.012   8.5912   50.994   15.174   75.822   8.4476 -24.82843 17.36714     ? 
1 1 1   23   14   11 o   40.502   9.0187   11.976   5.3553  ?    12.240   8.7866   11.821   6.7548   41.024   13.650   39.981   11.791 1.043114 18.03741     ? 
1 1 1   23   14   12 o   23.947   7.0689   0.6518   4.0492  ?   -7.8446   7.5584   4.0718   4.7954   21.182   10.025   26.713   9.9687 -5.530382 14.13771     ? 
1 1 1   23   14   13 o   40.237   8.3513   12.682   4.8460  ?    7.5717   8.8597   14.864   5.7887   35.464   13.481   45.009   9.8612 -9.544823 16.70254     ? 
1 1 1   23   14   14 o  104.294   5.9643   78.185   7.9030  ?    68.390   12.969   83.971   9.9676   98.177   9.8483  110.412   6.7306 -12.23476 11.92853     ? 
1 1 1   23   14   15 o   37.583   8.3699   10.512   4.7477  ?    7.4788   7.9721   12.179   5.9100   34.623   12.867   40.544   10.708 -5.921516 16.73976     ? 
1 1 1   23   14   16 o  147.262   5.0748  148.927   9.9911  ?   160.229   14.883  139.657   13.480  152.252   7.2881  142.271   7.0638 9.981323 10.14958     ? 
1 1 1   23   14   17 o  155.577   5.0385  167.843   10.459  ?   160.909   15.394  173.789   14.255  152.308   7.5353  158.845   6.6906 -6.536621 10.07693     ? 
1 1 1   23   14   18 o   82.518   7.0097   47.361   7.6217  ?    41.980   9.7305   55.903   12.260   76.856   9.4392   88.180   10.366 -11.32430 14.01935     ? 
1 1 1   23   14   19 o   28.487   8.0061   3.1462   4.7302  ?    6.8803   6.8858  -0.1905   6.5091   32.607   11.987   24.368   10.616 8.238235 16.01213     ? 
1 1 1   23   14   20 o   39.617   7.9559   12.167   4.8813  ?    4.8184   7.5448   17.458   6.4017   30.800   12.231   48.433   10.178 -17.63267 15.91174     ? 
1 1 1   23   14   21 o   32.207   8.2766   3.2578   5.0430  ?    14.054   8.3965  -2.8341   6.3073   42.631   13.268   21.783   9.8980 20.84892 16.55320     ? 
1 1 1   23   14   22 o   70.677   8.7211   38.239   7.2295  ?    36.768   13.342   38.851   8.6016   67.358   15.137   73.996   8.6665 -6.638412 17.44222     ? 
1 1 1   23   14   23 o   28.948   8.4775   3.1491   5.4099  ?    1.7237   7.7368   4.5129   7.5676   27.713   11.816   30.184   12.160 -2.470888 16.95491     ? 
1 1 1   23   14   24 o   73.952   7.3377   40.854   7.2592  ?    43.958   10.270   37.755   10.262   77.076   9.9337   70.829   10.802 6.247688 14.67547     ? 
1 1 1   23   14   25 o   34.317   9.2668   6.9556   5.7622  ?    3.8823   7.1111   12.832   9.8329   28.613   11.691   40.021   14.381 -11.40855 18.53355     ? 
1 1 1   23   14   26 o   42.002   9.2018   14.548   5.7170  ?    14.878   7.8124   14.168   8.3886   42.584   12.710   41.420   13.309 1.164024 18.40351     ? 
1 1 1   23   14   27 o   22.872   7.2896  -1.4436   4.7317  ?   -2.3884   6.8114  -0.5625   6.5780   22.366   10.211   23.377   10.406 -1.010996 14.57911     ? 
1 1 1   23   14   28 o   40.214   8.6801   12.960   5.6169  ?    5.8398   7.9084   20.207   7.9790   30.902   12.437   49.525   12.112 -18.62257 17.36022     ? 
1 1 1   23   14   29 o   51.817   9.3314   23.843   6.5284  ?    20.356   10.274   26.205   8.4549   46.965   14.686   56.669   11.516 -9.704243 18.66277     ? 
1 1 1   23   14   30 o   35.520   9.5127   10.967   6.1697  ?    11.762   9.5103   10.389   8.1073   36.281   13.925   34.760   12.964 1.521370 19.02530     ? 
1 1 1   23   15    0 o   33.758   14.619   11.340   6.8284  ?    11.340   6.8284   0.0000   0.0000   33.758   14.619   33.758   14.619 0.000000 0.000000     ? 
1 1 1   23   15    1 o   41.667   8.7322   12.270   5.2302  ?    16.317   8.1345   9.4180   6.8290   46.723   12.664   36.611   12.027 10.11213 17.46435     ? 
1 1 1   23   15    2 o   23.498   7.1205  -0.1963   3.8381  ?    2.1556   6.5424  -1.4304   4.7393   27.080   11.156   19.916   8.8512 7.163401 14.24104     ? 
1 1 1   23   15    3 o   75.656   7.4407   43.386   6.5931  ?    34.350   11.416   47.908   8.0761   67.866   13.015   83.446   7.2156 -15.57932 14.88133     ? 
1 1 1   23   15    4 o   69.359   6.8200   31.650   6.0632  ?    41.389   10.667   27.001   7.3696   76.487   10.397   62.232   8.8289 14.25451 13.63998     ? 
1 1 1   23   15    5 o   63.765   7.7261   29.272   5.9167  ?    29.624   10.679   29.117   7.1073   62.758   13.109   64.771   8.1809 -2.012646 15.45222     ? 
1 1 1   23   15    6 o   63.526   8.0227   26.716   5.9656  ?    35.667   11.923   23.728   6.8899   68.774   13.407   58.277   8.8143 10.49645 16.04532     ? 
1 1 1   23   15    7 o  114.957   6.7832   98.660   9.1849  ?    80.233   16.771  106.555   10.977  105.345   11.869  124.569   6.5700 -19.22359 13.56637     ? 
1 1 1   23   15    8 f  116.604   5.5039   95.564   8.3828  ?    88.184   13.138  100.632   10.887  112.257   8.7258  120.951   6.7106 -8.694641 11.00783     ? 
1 1 1   23   15    9 o  100.318   5.9700   70.067   8.0182  ?    75.899   11.719   64.934   10.995  104.259   8.3801   96.377   8.5051 7.882324 11.93996     ? 
1 1 1   23   15   10 o   88.402   6.6811   55.141   7.7551  ?    54.936   10.006   55.451   12.272   88.657   8.4145   88.147   10.380 0.5103455 13.36212     ? 
1 1 1   23   15   11 o   39.436   7.7825   11.221   4.1537  ?    12.907   6.8966   10.261   5.2032   41.531   11.817   37.341   10.131 4.189686 15.56505     ? 
1 1 1   23   15   12 o   44.628   7.6963   13.464   4.6185  ?    22.346   7.6059   8.2757   5.8129   55.115   10.674   34.140   11.090 20.97532 15.39250     ? 
1 1 1   23   15   13 o   41.951   8.2553   13.398   4.7991  ?    11.101   7.8431   14.773   6.0675   39.139   12.890   44.764   10.317 -5.625336 16.51068     ? 
1 1 1   23   15   14 o  205.161   4.9386  290.539   13.554  ?   286.534   19.815  294.061   18.582  203.606   7.2557  206.715   6.7018 -3.108505 9.877226     ? 
1 1 1   23   15   15 o   83.511   6.5920   49.499   7.3245  ?    46.904   10.876   51.651   9.9080   81.187   9.9879   85.835   8.6059 -4.648003 13.18407     ? 
1 1 1   23   15   16 o   51.845   7.7298   20.494   5.1976  ?    16.482   8.1590   23.234   6.7428   46.294   12.739   57.396   8.7586 -11.10209 15.45959     ? 
1 1 1   23   15   17 o   32.171   7.1648   0.6286   4.5491  ?    17.322   7.5041  -9.0705   5.7200   47.618   11.807   16.724   8.1195 30.89435 14.32965     ? 
1 1 1   23   15   18 o   63.808   8.2233   31.522   6.2806  ?    27.399   11.086   33.471   7.6218   58.676   14.232   68.940   8.2426 -10.26377 16.44657     ? 
1 1 1   23   15   19 o   17.785   6.0533  -7.1314   3.9961  ?   -9.8492   7.0523  -5.8460   4.8498   19.042   9.1897   16.529   7.8815 2.513136 12.10653     ? 
1 1 1   23   15   20 o   83.096   8.8823   52.542   9.5057  ?    62.213   13.478   42.970   13.408   92.253   10.893   73.938   14.033 18.31479 17.76455     ? 
1 1 1   23   15   21 o   33.255   8.9931   4.2250   6.3996  ?    13.448   8.9854  -5.2693   9.1167   41.593   13.802   24.918   11.533 16.67481 17.98625     ? 
1 1 1   23   15   22 o   43.704   9.9490   15.306   6.4550  ?    17.053   10.682   14.301   8.1017   45.190   15.051   42.218   13.015 2.972027 19.89797     ? 
1 1 1   23   15   23 o   77.804   10.362   46.285   9.8094  ?    65.208   17.945   38.222   11.714   86.921   15.981   68.686   13.195 18.23502 20.72427     ? 
1 1 1   23   15   24 o   43.685   9.8299   17.027   7.1093  ?    21.559   8.3935   5.5201   13.374   51.784   12.272   35.585   15.359 16.19846 19.65986     ? 
1 1 1   23   15   25 o   39.541   9.7426   13.427   6.8216  ?    17.157   7.9942   3.4362   13.084   45.501   12.644   33.581   14.826 11.91950 19.48528     ? 
1 1 1   23   15   26 o   40.008   9.7666   13.617   6.3674  ?    14.415   9.1420   12.864   8.8737   40.926   13.924   39.091   13.699 1.835045 19.53321     ? 
1 1 1   23   15   27 o   28.340   8.2858   3.6335   5.1928  ?    1.3108   7.2301   6.1081   7.4628   25.874   11.230   30.805   12.186 -4.930223 16.57152     ? 
1 1 1   23   15   28 o   39.687   6.4106   7.3824   5.2836  ?    28.644   7.6655 -11.8617   7.2927   61.406   9.3070   17.968   8.8182 43.43783 12.82111     ? 
1 1 1   23   15   29 f   33.256   8.9974   7.8617   5.8698  ?    14.866   8.9009   2.4712   7.8084   39.820   13.734   26.693   11.628 13.12746 17.99487     ? 
1 1 1   23   16    0 o   26.595   13.236   7.3286   5.7259  ?    7.3286   5.7259   0.0000   0.0000   26.595   13.236   26.595   13.236 0.000000 0.000000     ? 
1 1 1   23   16    1 o   97.285   5.4046   65.622   7.0519  ?    66.752   10.027   64.516   9.9200   98.125   7.6181   96.446   7.6683 1.678535 10.80922     ? 
1 1 1   23   16    2 o   85.143   5.6530   47.767   6.2411  ?    61.386   10.624   40.591   7.7120   93.739   8.4500   76.547   7.5114 17.19189 11.30591     ? 
1 1 1   23   16    3 o   45.727   8.1335   15.557   4.8565  ?    15.860   8.0470   15.384   6.0909   45.739   12.677   45.714   10.193 0.2550888E-01 16.26710     ? 
1 1 1   23   16    4 o  104.665   5.5205   76.067   7.7473  ?    74.327   10.784   77.923   11.137  103.445   7.7723  105.885   7.8419 -2.439758 11.04099     ? 
1 1 1   23   16    5 f   34.027   7.9204   7.9806   4.1102  ?    9.2976   6.5878   7.1411   5.2593   36.051   11.811   32.003   10.556 4.047348 15.84077     ? 
1 1 1   23   16    6 o   69.546   6.3598   34.373   5.7530  ?    32.303   9.1576   35.723   7.3942   67.364   10.135   71.728   7.6855 -4.364105 12.71960     ? 
1 1 1   23   16    7 o   23.798   7.3871  -0.1618   3.8919  ?   -0.4352   8.1428  -0.0808   4.4307   27.061   11.829   20.535   8.8520 6.526070 14.77426     ? 
1 1 1   23   16    8 o   49.253   8.1367   17.963   4.9088  ?    17.335   9.4654   18.194   5.7412   47.476   13.945   51.030   8.3878 -3.554329 16.27343     ? 
1 1 1   23   16    9 o   32.932   7.6293   7.7676   4.0106  ?    4.0696   6.7523   9.7833   4.9853   29.332   11.595   36.532   9.9187 -7.200756 15.25866     ? 
1 1 1   23   16   10 o   39.078   8.1555   10.866   4.6143  ?    14.669   7.0325   7.9905   6.1145   44.256   11.678   33.900   11.388 10.35535 16.31106     ? 
1 1 1   23   16   11 o  131.173   5.4521  119.708   9.5622  ?   125.542   13.244  113.355   13.821  134.733   7.3284  127.614   8.0744 7.119026 10.90419     ? 
1 1 1   23   16   12 o   85.815   5.6674   51.069   6.4593  ?    52.912   9.9171   49.711   8.5126   86.953   8.5030   84.677   7.4950 2.276161 11.33478     ? 
1 1 1   23   16   13 o   62.856   6.5793   27.164   5.4619  ?    33.207   8.6868   23.213   7.0241   68.408   9.4673   57.303   9.1388 11.10529 13.15854     ? 
1 1 1   23   16   14 o   77.671   6.1310   41.525   6.3044  ?    49.788   9.9264   35.939   8.1619   83.921   8.8186   71.422   8.5199 12.49856 12.26200     ? 
1 1 1   23   16   15 f   39.448   7.0341   12.363   4.5745  ?    0.1023   7.5757   19.399   5.7389   26.368   11.470   52.528   8.1454 -26.15979 14.06814     ? 
1 1 1   23   16   16 o   35.148   7.3433   9.3837   4.4606  ?   -1.2202   7.6422   14.863   5.4936   25.397   11.266   44.898   9.4226 -19.50130 14.68660     ? 
1 1 1   23   16   17 o   95.981   6.2953   65.375   7.9719  ?    65.830   12.435   65.057   10.387   95.775   9.6801   96.188   8.0511 -0.4121780 12.59060     ? 
1 1 1   23   16   18 o   70.516   6.9613   36.241   6.3533  ?    33.770   10.182   37.817   8.1301   67.816   11.194   73.216   8.2787 -5.400009 13.92268     ? 
1 1 1   23   16   19 o   73.977   6.6418   38.395   6.4618  ?    44.143   10.441   34.826   8.2265   78.042   9.9746   69.912   8.7729 8.129822 13.28369     ? 
1 1 1   23   16   20 o   50.711   8.4159   19.206   5.5285  ?    25.474   9.0403   15.462   6.9873   56.963   12.200   44.458   11.596 12.50443 16.83188     ? 
1 1 1   23   16   21 o   83.054   6.2572   49.422   6.8660  ?    54.109   10.848   46.289   8.8687   85.871   9.4180   80.237   8.2407 5.634239 12.51431     ? 
1 1 1   23   16   22 o   57.780   8.9798   26.761   6.5819  ?    27.562   10.860   26.296   8.2747   57.244   14.211   58.316   10.982 -1.072166 17.95955     ? 
1 1 1   23   16   23 o   67.170   8.1548   35.697   6.8613  ?    32.426   11.028   37.762   8.7641   62.593   13.530   71.748   9.1070 -9.155075 16.30966     ? 
1 1 1   23   16   24 o   24.586   8.0228  -2.7853   5.1849  ?    0.5136   10.618  -3.8181   5.9413   29.336   13.128   19.836   9.2256 9.500576 16.04557     ? 
1 1 1   23   16   25 o   30.085   8.7559   4.8809   5.7254  ?    6.4957   7.3989   2.4709   9.0389   31.201   12.197   28.970   12.565 2.230921 17.51178     ? 
1 1 1   23   16   26 o   38.438   10.369   12.183   7.1045  ?    12.354   8.4238   11.760   13.222   38.326   13.352   38.550   15.868 -0.2238045 20.73846     ? 
1 1 1   23   16   27 o   30.419   8.6220   6.0021   5.4261  ?    9.0467   7.9084   3.2939   7.4588   33.520   12.738   27.318   11.623 6.202227 17.24391     ? 
1 1 1   23   17    0 o   28.952   14.059   8.7127   6.3956  ?    8.7127   6.3956   0.0000   0.0000   28.952   14.059   28.952   14.059 0.000000 0.000000     ? 
1 1 1   23   17    1 o   71.044   5.8959   35.235   5.6126  ?    37.195   7.9706   33.308   7.9047   73.072   8.1323   69.017   8.5389 4.054596 11.79183     ? 
1 1 1   23   17    2 o   51.499   7.5611   19.306   4.8690  ?    20.392   8.2195   18.719   6.0435   52.080   12.012   50.919   9.1868 1.160782 15.12210     ? 
1 1 1   23   17    3 o   52.684   6.9255   17.729   4.6218  ?    32.171   7.9663   10.402   5.6745   67.766   8.7643   37.602   10.726 30.16452 13.85099     ? 
1 1 1   23   17    4 o   46.730   7.2810   14.927   4.6157  ?    24.064   7.2684   8.7519   5.9752   58.468   9.2682   34.992   11.232 23.47609 14.56205     ? 
1 1 1   23   17    5 o   23.314   6.8831   0.8968   3.6881  ?   -1.9104   5.6752   2.9490   4.8524   21.448   9.5980   25.180   9.8685 -3.731951 13.76622     ? 
1 1 1   23   17    6 o   39.537   8.0640   11.723   4.4777  ?    10.171   7.3205   12.651   5.6599   37.660   12.456   41.414   10.245 -3.753891 16.12809     ? 
1 1 1   23   17    7 o  109.698   5.1519   83.438   7.5234  ?    81.196   11.258   85.247   10.113  108.140   7.7615  111.257   6.7771 -3.116554 10.30388     ? 
1 1 1   23   17    8 o   37.994   8.0598   10.664   4.3609  ?    10.004   7.1949   11.047   5.4828   37.314   12.349   38.674   10.361 -1.359619 16.11951     ? 
1 1 1   23   17    9 o  113.515   5.7449   88.157   8.3811  ?    96.542   14.280   83.751   10.351  116.969   9.1020  110.060   7.0120 6.909134 11.48977     ? 
1 1 1   23   17   10 o   43.472   6.9414   15.712   4.3690  ?    4.1936   7.1135   22.688   5.5362   29.765   11.858   57.179   7.2185 -27.41364 13.88272     ? 
1 1 1   23   17   11 o   32.093   7.5498   7.3948   3.9139  ?    3.9799   6.5704   9.2731   4.8728   28.765   11.417   35.421   9.8820 -6.655083 15.09952     ? 
1 1 1   23   17   12 o   64.125   8.4879   32.004   6.9325  ?    37.765   9.2123   24.482   10.527   72.720   9.4447   55.529   14.106 17.19080 16.97573     ? 
1 1 1   23   17   13 o   38.942   8.1315   11.044   4.3837  ?    13.054   7.4308   9.9704   5.4291   41.319   12.410   36.565   10.510 4.753654 16.26291     ? 
1 1 1   23   17   14 o   79.796   6.4951   46.906   6.6134  ?    39.023   10.527   52.045   8.5002   73.213   10.720   86.379   7.3366 -13.16629 12.99020     ? 
1 1 1   23   17   15 o   86.311   6.1023   53.502   6.7844  ?    49.688   11.002   55.842   8.6180   83.087   9.8720   89.535   7.1761 -6.447510 12.20465     ? 
1 1 1   23   17   16 o   58.413   9.6896   30.022   7.3494  ?    17.437   13.844   34.960   8.6724   46.878   17.033   69.949   9.2434 -23.07087 19.37918     ? 
1 1 1   23   17   17 o   69.180   7.9064   37.349   6.6811  ?    29.901   10.819   41.940   8.4945   61.409   13.502   76.952   8.2299 -15.54277 15.81279     ? 
1 1 1   23   17   18 o   40.834   9.2034   13.005   5.5459  ?    14.160   9.1279   12.329   6.9825   41.988   13.910   39.679   12.055 2.308235 18.40689     ? 
1 1 1   23   17   19 o   48.281   8.1503   18.842   5.0923  ?    16.482   8.5166   20.156   6.3530   44.767   13.250   51.794   9.4947 -7.027241 16.30062     ? 
1 1 1   23   17   20 o   30.046   8.1627   5.1894   4.3409  ?    7.8125   7.8100   4.0168   5.2218   33.568   12.682   26.524   10.281 7.043774 16.32545     ? 
1 1 1   23   17   21 o   28.373   8.0211   4.2087   4.4434  ?    5.2603   7.5283   3.6465   5.5045   30.412   12.171   26.334   10.450 4.077663 16.04219     ? 
1 1 1   23   17   22 o   29.084   7.9671   5.4504   4.3773  ?    1.8823   8.2378   6.8542   5.1671   27.750   12.016   30.419   10.465 -2.668821 15.93429     ? 
1 1 1   23   17   23 o   47.712   8.3347   15.915   5.1142  ?    28.722   9.4034   10.536   6.0943   59.197   12.247   36.227   11.308 22.97001 16.66933     ? 
1 1 1   23   17   24 o   74.208   9.1485   43.135   8.0004  ?    50.824   15.220   40.199   9.4046   75.299   15.583   73.117   9.5895 2.182037 18.29698     ? 
1 1 1   23   17   25 o   19.608   6.5840  -5.5577   4.5777  ?   -7.7031   7.5273  -4.2986   5.7666   20.214   9.6876   19.001   8.9190 1.213087 13.16806     ? 
1 1 1   23   17   26 o   25.387   7.9691  -1.3221   5.3392  ?   -5.8713   6.6765   6.7487   8.8928   19.477   9.2764   31.296   12.961 -11.81906 15.93824     ? 
1 1 1   23   18    0 o   16.563   10.402   1.1623   4.8232  ?    1.1623   4.8232   0.0000   0.0000   16.563   10.402   16.563   10.402 0.000000 0.000000     ? 
1 1 1   23   18    1 o   35.996   7.5630   8.3385   4.4347  ?    15.988   6.5388   1.8230   6.0347   46.322   10.734   25.670   10.657 20.65221 15.12605     ? 
1 1 1   23   18    2 o   40.012   7.8387   12.257   4.3160  ?    9.9338   7.2775   13.517   5.3604   37.133   12.424   42.892   9.5615 -5.758610 15.67732     ? 
1 1 1   23   18    3 o   58.076   7.2236   25.584   5.1043  ?    21.179   8.5999   27.980   6.3422   52.700   12.377   63.452   7.4519 -10.75165 14.44726     ? 
1 1 1   23   18    4 o   56.768   6.6461   23.231   4.8739  ?    22.730   7.4648   23.604   6.4349   55.516   10.407   58.020   8.2686 -2.504730 13.29213     ? 
1 1 1   23   18    5 o   65.619   6.0817   30.181   5.3047  ?    31.497   8.1259   29.204   7.0028   66.676   9.0860   64.562   8.0866 2.114174 12.16343     ? 
1 1 1   23   18    6 o   19.194   6.0769  -1.8324   3.0797  ?    0.0947   5.1916  -2.8787   3.8254   22.227   9.5816   16.162   7.4772 6.065157 12.15381     ? 
1 1 1   23   18    7 o   19.514   6.1851  -1.6862   3.3587  ?   -4.7907   5.5866   0.0710   4.2031   18.922   8.8489   20.106   8.6441 -1.183777 12.37025     ? 
1 1 1   23   18    8 o   34.966   7.4920   9.2609   4.0791  ?    4.3203   6.5650   12.368   5.2060   29.105   11.456   40.826   9.6579 -11.72121 14.98393     ? 
1 1 1   23   18    9 o   65.630   6.1820   30.527   5.3579  ?    30.402   8.3092   30.615   7.0099   65.199   9.5016   66.061   7.9112 -0.8622208 12.36400     ? 
1 1 1   23   18   10 o   40.069   8.6533   12.167   4.7986  ?    11.189   9.2018   12.532   5.6239   39.241   13.932   40.896   10.268 -1.655014 17.30651     ? 
1 1 1   23   18   11 o  108.402   5.3480   84.371   7.5442  ?    67.748   11.291   97.777   10.140   97.840   8.6038  118.965   6.3546 -21.12533 10.69606     ? 
1 1 1   23   18   12 o   51.313   7.2933   18.186   4.8923  ?    28.839   7.8909   11.534   6.2353   63.562   9.2557   39.064   11.274 24.49776 14.58667     ? 
1 1 1   23   18   13 o   41.116   8.2738   12.571   4.8283  ?    16.409   7.2771   9.5516   6.4534   46.251   11.717   35.981   11.685 10.27016 16.54759     ? 
1 1 1   23   18   14 o   32.882   8.0841   7.4556   4.2152  ?    8.0496   7.1849   7.1439   5.2051   34.141   12.290   31.624   10.505 2.516602 16.16815     ? 
1 1 1   23   18   15 o   47.414   7.7917   18.479   4.9437  ?    11.452   8.2923   22.355   6.1577   38.740   13.261   56.087   8.1853 -17.34667 15.58335     ? 
1 1 1   23   18   16 o  115.308   5.3519   93.971   8.2076  ?    96.846   12.507   91.796   10.877  116.479   8.0055  114.137   7.1052 2.342049 10.70380     ? 
1 1 1   23   18   17 o   69.082   7.2052   38.328   5.9348  ?    26.107   9.3408   46.601   7.6854   56.951   12.565   81.214   7.0552 -24.26312 14.41032     ? 
1 1 1   23   18   18 o   18.517   5.8781  -1.5428   3.0892  ?   -8.8562   6.1110   0.9677   3.5804   17.420   8.4423   19.614   8.1814 -2.194580 11.75621     ? 
1 1 1   23   18   19 o   34.861   8.0776   9.6238   4.5108  ?    5.5973   7.6526   11.768   5.5840   30.864   12.299   38.857   10.476 -7.992847 16.15524     ? 
1 1 1   23   18   20 o   34.988   8.5140   8.5079   4.6029  ?    13.634   8.2005   6.1501   5.5616   40.400   13.175   29.577   10.788 10.82381 17.02810     ? 
1 1 1   23   18   21 o   44.387   8.0152   16.623   4.8190  ?    12.776   7.8755   18.925   6.0928   39.104   12.919   49.670   9.4913 -10.56590 16.03043     ? 
1 1 1   23   18   22 o   21.330   6.7357  -0.6649   3.7275  ?   -1.0127   6.5029  -0.4947   4.5491   22.884   10.255   19.776   8.7359 3.107288 13.47133     ? 
1 1 1   23   18   23 o   39.544   8.2028   9.3648   4.7760  ?    24.026   8.8881   3.4128   5.6631   53.295   12.627   25.792   10.474 27.50298 16.40565     ? 
1 1 1   23   18   24 o   29.078   7.6090   6.0133   4.5528  ?   -4.3404   8.6847   9.9371   5.3464   23.398   10.971   34.758   10.546 -11.36028 15.21790     ? 
1 1 1   23   19    0 o   23.303   12.959   5.4352   5.9934  ?    0.0000   0.0000   5.4352   5.9934   23.303   12.959   23.303   12.959 -0.000000 0.000000     ? 
1 1 1   23   19    1 o   29.443   7.4219   5.4322   3.8407  ?    2.6813   5.5411   7.9758   5.3283   25.717   10.389   33.169   10.602 -7.451696 14.84386     ? 
1 1 1   23   19    2 o   53.113   7.1125   20.852   4.8802  ?    22.026   6.9717   19.724   6.8336   54.701   9.8649   51.525   10.249 3.175934 14.22498     ? 
1 1 1   23   19    3 o   46.184   7.8584   16.567   4.7100  ?    14.209   7.8623   17.887   5.8823   42.917   12.737   49.450   9.2074 -6.532963 15.71675     ? 
1 1 1   23   19    4 o   31.341   7.7536   5.4976   4.0408  ?    10.790   6.7390   2.5269   5.0491   37.945   11.899   24.738   9.9440 13.20691 15.50717     ? 
1 1 1   23   19    5 o   90.851   5.8170   58.145   7.0876  ?    56.970   9.9975   59.331   10.049   89.894   8.2916   91.808   8.1609 -1.913895 11.63399     ? 
1 1 1   23   19    6 o   62.087   6.3536   26.954   5.2243  ?    30.318   8.2123   24.667   6.7710   65.118   9.4024   59.056   8.5479 6.062546 12.70717     ? 
1 1 1   23   19    7 o   30.402   7.7653   4.6157   4.1022  ?    10.336   6.8747   1.4527   5.1120   37.283   12.056   23.521   9.7906 13.76169 15.53068     ? 
1 1 1   23   19    8 o   51.277   10.676   21.218   8.4428  ?    30.473   11.764   11.388   12.125   61.726   14.462   40.827   15.710 20.89887 21.35268     ? 
1 1 1   23   19    9 o   80.374   5.6939   44.706   6.0720  ?    50.733   9.4747   40.505   7.9099   84.759   8.3341   75.989   7.7606 8.769257 11.38785     ? 
1 1 1   23   19   10 o   26.516   7.1528   0.5018   3.5499  ?    9.5975   6.7622  -2.9585   4.1709   36.085   11.973   16.947   7.8290 19.13727 14.30555     ? 
1 1 1   23   19   11 o   60.569   8.2917   33.923   5.7681  ?    15.721   10.917   40.973   6.7938   44.364   15.215   76.775   6.5974 -32.41075 16.58335     ? 
1 1 1   23   19   12 f   95.317   5.5335   64.118   6.9936  ?    66.141   10.790   62.652   9.1843   96.250   8.3575   94.385   7.2547 1.865303 11.06700     ? 
1 1 1   23   19   13 o   91.336   6.0410   60.175   7.3544  ?    52.528   10.332   68.027   10.471   85.054   9.0567   97.617   7.9969 -12.56250 12.08196     ? 
1 1 1   23   19   14 o  108.581   5.7228   84.575   8.3266  ?    79.777   11.656   89.575   11.899  105.296   8.2527  111.866   7.9306 -6.569824 11.44560     ? 
1 1 1   23   19   15 o   39.931   8.1322   10.125   4.6533  ?    21.288   8.3117   5.0283   5.6160   51.529   12.212   28.334   10.742 23.19521 16.26443     ? 
1 1 1   23   19   16 o   21.261   6.6548  -0.3607   3.5009  ?   -1.2181   6.3994   0.0055   4.1823   22.817   10.203   19.704   8.5468 3.113176 13.30953     ? 
1 1 1   23   19   17 f   26.838   7.5267   3.9439   3.8463  ?    3.4800   6.8977   4.1533   4.6336   27.771   11.450   25.905   9.7726 1.866451 15.05335     ? 
1 1 1   23   19   18 o   44.154   8.0825   15.910   4.7297  ?    15.010   7.8799   16.417   5.9135   42.291   12.797   46.018   9.8761 -3.727249 16.16497     ? 
1 1 1   23   19   19 o   27.961   7.7020   2.9562   4.1009  ?    9.7259   7.2434  -0.2375   4.9751   35.054   12.370   20.867   9.1803 14.18722 15.40410     ? 
1 1 1   23   19   20 o   31.477   7.7970   7.6322   4.2623  ?    2.4619   7.7934   9.8387   5.0912   27.581   11.812   35.373   10.181 -7.791851 15.59399     ? 
1 1 1   23   19   21 o   24.596   7.4310   1.6215   4.1424  ?    2.9915   7.0862   0.9103   5.1057   27.025   11.406   22.167   9.5286 4.857603 14.86210     ? 
1 1 1   23   19   22 o   50.200   8.3593   20.455   5.4634  ?    27.367   8.8466   16.194   6.9464   56.818   11.985   43.583   11.656 13.23508 16.71863     ? 
1 1 1   23   19   23 o   38.231   8.8842   10.017   5.2369  ?    22.913   9.6299   4.6013   6.2403   49.264   13.945   27.199   11.012 22.06507 17.76839     ? 
1 1 1   23   20    0 o   21.890   12.421   4.6339   5.6494  ?    0.0000   0.0000   4.6339   5.6494   21.890   12.421   21.890   12.421 -0.000000 0.000000     ? 
1 1 1   23   20    1 f   35.007   7.9175   8.8406   4.3116  ?    11.755   6.1739   6.0663   6.0239   39.363   11.174   30.651   11.220 8.711836 15.83493     ? 
1 1 1   23   20    2 o   52.127   7.6001   21.962   5.3560  ?    32.398   7.2539   9.4527   7.9418   67.834   7.9726   36.420   12.941 31.41333 15.20016     ? 
1 1 1   23   20    3 o  102.949   5.8125   75.194   7.8649  ?    73.187   12.298   76.583   10.231  101.221   9.0579  104.678   7.2866 -3.456833 11.62502     ? 
1 1 1   23   20    4 o   45.274   8.1271   16.461   5.0051  ?    11.749   8.0820   19.393   6.3746   39.338   13.091   51.209   9.6343 -11.87107 16.25427     ? 
1 1 1   23   20    5 f   43.734   8.4338   15.195   5.1710  ?    11.580   8.0081   17.779   6.7720   39.030   13.033   48.439   10.708 -9.408733 16.86764     ? 
1 1 1   23   20    6 o  102.890   5.3219   74.061   7.2915  ?    77.817   11.095   71.205   9.6736  104.941   7.8827  100.838   7.1522 4.102531 10.64376     ? 
1 1 1   23   20    7 o   55.712   7.1195   21.809   5.0744  ?    32.986   8.1644   14.774   6.4775   67.669   8.9952   43.755   11.038 23.91422 14.23902     ? 
1 1 1   23   20    8 o   35.469   7.7599   8.0252   4.1496  ?    15.440   7.0318   4.0633   5.1401   44.317   11.669   26.621   10.232 17.69588 15.51989     ? 
1 1 1   23   20    9 o   30.759   7.7306   5.9387   3.8690  ?    9.5058   6.6569   4.1191   4.7545   35.353   11.882   26.165   9.8924 9.188120 15.46116     ? 
1 1 1   23   20   10 o   47.666   7.7862   16.027   4.7194  ?    24.841   8.2773   11.781   5.7446   56.420   11.331   38.912   10.682 17.50828 15.57239     ? 
1 1 1   23   20   11 o   34.907   8.0912   8.7772   4.1913  ?    11.692   7.2354   7.3049   5.1419   38.399   12.363   31.416   10.441 6.983232 16.18247     ? 
1 1 1   23   20   12 o   27.419   7.5305   4.2337   4.1878  ?   -4.6559   8.6632   6.9444   4.7839   24.160   11.204   30.679   10.065 -6.518761 15.06106     ? 
1 1 1   23   20   13 o   21.613   6.8373  -2.3278   3.9669  ?    1.9531   6.5697  -4.7843   4.9765   25.916   10.962   17.310   8.1745 8.605841 13.67454     ? 
1 1 1   23   20   14 o   35.622   8.7552   9.6536   5.2587  ?    12.772   7.4116   6.4916   7.4625   39.657   12.486   31.586   12.277 8.071768 17.51047     ? 
1 1 1   23   20   15 o   28.862   8.1439   3.5315   4.8987  ?    9.0498   7.5897  -0.4089   6.4134   34.433   12.596   23.291   10.326 11.14219 16.28783     ? 
1 1 1   23   20   16 o   23.414   7.1246   1.2440   3.8892  ?   -1.3899   7.1689   2.3425   4.6297   23.639   10.665   23.189   9.4493 0.4505520 14.24916     ? 
1 1 1   23   20   17 o   58.685   7.3166   27.679   5.1908  ?    23.069   8.7921   30.146   6.4313   52.602   12.622   64.768   7.4031 -12.16600 14.63328     ? 
1 1 1   23   20   18 o   35.503   8.2215   9.4262   4.2844  ?    12.800   7.5849   7.8452   5.1920   39.124   12.665   31.882   10.487 7.242466 16.44305     ? 
1 1 1   23   20   19 o   64.684   7.0873   33.048   5.7294  ?    29.743   9.1410   35.187   7.3531   60.111   11.759   69.257   7.9155 -9.146202 14.17463     ? 
1 1 1   23   20   20 o   56.899   7.8480   26.115   5.6335  ?    29.726   9.2184   23.963   7.1172   59.088   12.040   54.709   10.070 4.378578 15.69608     ? 
1 1 1   23   21    0 o   47.891   15.194   20.853   8.5888  ?    0.0000   0.0000   20.853   8.5888   47.891   15.194   47.891   15.194 -0.000000 0.000000     ? 
1 1 1   23   21    1 o   44.678   8.1282   16.096   4.9676  ?    18.781   6.6709   12.755   7.4426   49.440   10.390   39.916   12.503 9.523884 16.25633     ? 
1 1 1   23   21    2 o   42.403   8.2834   14.316   4.8675  ?    14.027   7.0265   14.583   6.7492   41.904   11.929   42.903   11.496 -0.9987907 16.56674     ? 
1 1 1   23   21    3 o   47.942   7.9735   18.713   4.9508  ?    14.902   8.7068   20.533   6.0185   42.542   13.548   53.342   8.4119 -10.80038 15.94706     ? 
1 1 1   23   21    4 o   81.930   6.5578   49.549   7.0333  ?    47.132   11.010   51.215   9.1416   79.384   10.340   84.476   8.0680 -5.091690 13.11551     ? 
1 1 1   23   21    5 o  103.674   6.6681   77.207   9.0879  ?    88.051   14.683   70.473   11.571  108.817   10.060   98.531   8.7551 10.28613 13.33613     ? 
1 1 1   23   21    6 o   43.698   8.1974   15.356   5.0591  ?    10.544   7.3146   19.769   7.0047   36.817   12.455   50.579   10.661 -13.76203 16.39482     ? 
1 1 1   23   21    7 f   28.828   7.9266   4.9237   4.4237  ?    5.9609   5.9047   3.5967   6.6788   29.863   11.078   27.793   11.340 2.069927 15.85322     ? 
1 1 1   23   21    8 o   62.788   6.5918   27.996   5.3338  ?    32.476   9.1097   25.658   6.5796   65.878   10.309   59.697   8.2171 6.181103 13.18357     ? 
1 1 1   23   21    9 o   32.249   7.7466   6.2834   3.9158  ?    12.520   6.9495   3.3820   4.7399   39.530   12.031   24.968   9.7622 14.56247 15.49311     ? 
1 1 1   23   21   10 o   24.327   6.7759   3.2220   3.1937  ?   -1.3962   6.6228   4.6214   3.6456   22.950   10.312   25.704   8.7925 -2.753967 13.55182     ? 
1 1 1   23   21   11 o   26.249   7.4831   3.0478   3.9346  ?    5.6731   6.5604   1.5730   4.9171   29.722   11.522   22.777   9.5509 6.944988 14.96614     ? 
1 1 1   23   21   12 o   24.868   7.3535   2.0125   3.9869  ?    3.9191   6.5495   0.8901   5.0252   27.594   11.241   22.142   9.4836 5.451723 14.70710     ? 
1 1 1   23   21   13 o   25.030   7.7858  -0.0406   4.1826  ?    4.6866   9.0335  -1.3306   4.7189   30.747   12.922   19.314   8.6889 11.43381 15.57158     ? 
1 1 1   23   21   14 o   27.300   7.5629   3.3368   3.9928  ?    8.0772   6.6897   0.7138   4.9764   32.741   11.849   21.859   9.4020 10.88204 15.12584     ? 
1 1 1   23   21   15 o   51.445   7.8387   20.093   5.5582  ?    33.961   8.6385   10.296   7.2609   67.137   9.5929   35.754   12.400 31.38336 15.67732     ? 
1 1 1   23   21   16 o   45.674   8.1898   16.352   4.8880  ?    21.630   8.1971   13.440   6.0890   50.755   12.193   40.594   10.937 10.16104 16.37967     ? 
1 1 1   23   21   17 o   30.973   8.0772   6.2793   4.4850  ?    11.908   7.2629   2.8103   5.7021   37.106   12.412   24.841   10.340 12.26450 16.15444     ? 
1 1 1   23   21   18 o   54.668   7.8972   25.521   5.6400  ?    19.235   8.3610   30.770   7.6400   46.026   12.981   63.310   8.9970 -17.28316 15.79430     ? 
1 1 1   23   22    0 o   42.586   12.633   15.840   6.2775  ?    0.0000   0.0000   15.840   6.2775   42.586   12.633   42.586   12.633 -0.000000 0.000000     ? 
1 1 1   23   22    1 f   26.700   7.9045   2.6388   4.5943  ?    2.1839   5.7477   3.4439   7.6458   24.844   10.365   28.555   11.937 -3.711473 15.80895     ? 
1 1 1   23   22    2 o   31.214   8.4138   6.3122   4.8911  ?    4.4677   6.5246   8.6784   7.3901   28.362   11.338   34.066   12.434 -5.703512 16.82756     ? 
1 1 1   23   22    3 o   31.277   7.5330   7.2806   3.7634  ?    7.6372   5.6843   7.0023   5.0215   31.902   10.977   30.651   10.320 1.251347 15.06604     ? 
1 1 1   23   22    4 o   52.797   7.1421   19.551   4.6014  ?    28.127   8.3972   15.871   5.5008   59.970   10.838   45.624   9.3042 14.34568 14.28422     ? 
1 1 1   23   22    5 o   63.307   7.5179   33.559   5.4389  ?    24.399   9.6509   37.823   6.5841   53.574   13.450   73.039   6.7207 -19.46494 15.03577     ? 
1 1 1   23   22    6 o   65.552   6.5727   33.177   5.3420  ?    28.119   8.4930   36.487   6.8716   59.677   11.016   71.427   7.1725 -11.75010 13.14543     ? 
1 1 1   23   22    7 o   38.172   7.3089   12.505   3.9969  ?    6.7790   7.0839   15.179   4.8411   31.312   12.018   45.031   8.3217 -13.71836 14.61785     ? 
1 1 1   23   22    8 o   60.103   7.1572   30.542   5.0587  ?    19.069   8.2757   37.386   6.3919   47.575   12.722   72.631   6.5612 -25.05606 14.31441     ? 
1 1 1   23   22    9 o   21.935   6.2867   2.2936   2.7010  ?   -1.8136   6.0280   3.3254   3.0213   21.436   9.7156   22.434   7.9811 -0.9979343 12.57338     ? 
1 1 1   23   22   10 o   39.354   8.1136   12.358   4.3839  ?    13.214   7.5777   11.927   5.3747   39.811   12.635   38.898   10.182 0.9127998 16.22722     ? 
1 1 1   23   22   11 o   44.769   7.3149   16.935   4.1873  ?    11.936   7.6164   19.100   5.0128   37.952   12.710   51.585   7.2449 -13.63311 14.62986     ? 
1 1 1   23   22   12 o   40.942   6.7962   15.559   4.0960  ?    3.6263   7.4785   20.673   4.8956   28.086   11.778   53.797   6.7846 -25.71054 13.59236     ? 
1 1 1   23   22   13 f   26.245   7.1526   4.5205   3.3874  ?    2.3985   6.7459   5.2360   3.9171   25.843   11.026   26.647   9.1139 -0.8046188 14.30527     ? 
1 1 1   23   22   14 o   22.495   6.5846   2.2724   3.2057  ?  -10.6810   8.8082   4.2501   3.4417   20.635   10.032   24.356   8.5319 -3.720701 13.16918     ? 
1 1 1   23   22   15 o   32.424   8.1518   7.9085   4.1680  ?    11.537   7.6061   6.3511   4.9828   36.130   12.682   28.718   10.246 7.411264 16.30370     ? 
1 1 1   23   23    0 o   44.874   13.235   17.766   6.9247  ?    0.0000   0.0000   17.766   6.9247   44.874   13.235   44.874   13.235 -0.000000 0.000000     ? 
1 1 1   23   23    1 o  112.190   6.4358   95.341   9.4325  ?    77.265   13.862  110.928   12.872  100.574   10.276  123.807   7.7515 -23.23277 12.87158     ? 
1 1 1   23   23    2 o   41.805   8.1144   15.422   5.0595  ?    7.6117   8.5808   19.584   6.2642   33.144   13.081   50.465   9.6053 -17.32155 16.22875     ? 
1 1 1   23   23    3 o   55.749   7.7218   25.802   5.3957  ?    19.327   8.7212   29.818   6.8680   47.486   13.211   64.012   7.9991 -16.52592 15.44362     ? 
1 1 1   23   23    4 o   40.949   8.3339   13.264   4.5478  ?    15.392   8.2963   12.350   5.4376   42.382   13.188   39.516   10.192 2.865856 16.66774     ? 
1 1 1   23   23    5 o   53.866   8.3579   23.763   5.7167  ?    23.641   9.3987   23.834   7.2021   52.396   13.339   55.337   10.074 -2.940872 16.71581     ? 
1 1 1   23   23    6 o   31.162   7.9198   7.0617   3.8680  ?    7.3887   7.7559   6.9535   4.4626   32.186   12.514   30.137   9.7100 2.049726 15.83965     ? 
1 1 1   23   23    7 o   63.884   6.9334   33.581   5.2139  ?    24.381   8.6101   38.908   6.5517   53.949   12.186   73.819   6.6170 -19.86997 13.86686     ? 
1 1 1   23   23    8 o   36.478   7.9112   10.210   3.9616  ?    13.660   7.2955   8.7677   4.7177   39.787   12.365   33.168   9.8718 6.618500 15.82235     ? 
1 1 1   23   23    9 o   24.573   7.0659   2.7229   3.1178  ?    5.2699   6.6549   2.0066   3.5291   28.528   11.434   20.619   8.3047 7.908604 14.13187     ? 
1 1 1   23   23   10 o   26.730   7.3462   4.2512   3.2829  ?    6.6834   6.9047   3.5408   3.7316   30.150   11.784   23.310   8.7751 6.840279 14.69247     ? 
1 1 1   23   23   11 o   29.323   7.7092   4.8290   3.5568  ?    11.449   7.4335   2.8632   4.0506   36.049   12.544   22.596   8.9654 13.45294 15.41834     ? 
1 1 1   23   24    0 o   28.057   14.195   9.2107   6.6422  ?    0.0000   0.0000   9.2107   6.6422   28.057   14.195   28.057   14.195 -0.000000 0.000000     ? 
1 1 1   23   24    1 o   47.024   7.3490   18.392   4.6562  ?    13.118   6.7255   23.246   6.4528   38.797   11.841   55.251   8.7072 -16.45415 14.69806     ? 
1 1 1   23   24    2 o   13.683   4.1438  -0.4901   0.9927  ?    1.9947   2.6227  -0.9057   1.0725   18.921   7.2993   8.4452   3.9251 10.47598 8.287695     ? 
1 1 1   23   24    3 o   37.037   9.4035   11.110   4.8321  ?    14.122   13.035   10.630   5.2028   38.217   15.746   35.858   10.284 2.359264 18.80707     ? 
1 1 1   24    0    0 o   83.244   17.724   53.159   17.393  ?    53.159   17.393   0.0000   0.0000   83.244   17.724   83.244   17.724 0.000000 0.000000     ? 
1 1 1   24    0    1 o   84.192   11.131   56.301   9.5358  ?    47.819   17.797   59.717   11.294   75.976   20.212   92.409   9.3297 0.000000 0.000000     ? 
1 1 1   24    0    2 o   26.465   11.065   5.7062   6.7542  ?    4.5867   10.337   6.5403   8.9224   25.997   15.819   26.933   15.475 0.000000 0.000000     ? 
1 1 1   24    0    3 o   21.521   9.6795   0.3075   6.4369  ?    4.4529   8.4044  -5.5743   10.011   24.267   14.516   18.775   12.809 -0.000000 0.000000     ? 
1 1 1   24    0    4 o   82.558   10.687   50.269   10.353  ?    47.039   13.023   55.815   17.066   79.764   13.279   85.352   16.748 -0.000000 0.000000     ? 
1 1 1   24    0    5 o   49.112   13.675   22.209   8.5148  ?    18.635   10.815   28.036   13.810   43.498   18.359   54.726   20.272 -0.000000 0.000000     ? 
1 1 1   24    0    6 o  178.379   8.5369  221.826   19.298  ?   218.391   32.219  223.749   24.099  176.325   13.818  180.433   10.029 0.000000 0.000000     ? 
1 1 1   24    0    7 o  223.207   7.9850  345.045   20.832  ?   339.211   40.429  347.154   24.307  220.450   13.797  225.964   8.0431 0.000000 0.000000     ? 
1 1 1   24    0    8 o  224.447   7.9428  347.411   20.838  ?   345.302   40.575  348.167   24.285  222.566   13.711  226.327   8.0225 0.000000 0.000000     ? 
1 1 1   24    0    9 o  124.537   8.3502  106.350   12.162  ?   114.453   23.341  103.329   14.249  126.562   14.210  122.513   8.7743 0.000000 0.000000     ? 
1 1 1   24    0   10 o   28.759   11.695   7.4626   6.9834  ?    7.7884   8.5493   6.8093   12.106   28.256   15.562   29.261   17.463 -0.000000 0.000000     ? 
1 1 1   24    0   11 o   86.272   10.686   55.566   10.405  ?    55.917   18.061   55.392   12.729   84.533   18.145   88.010   11.292 0.000000 0.000000     ? 
1 1 1   24    0   12 o   20.515   9.5692  -1.0933   6.1552  ?   -0.1219   11.234  -1.5100   7.3578   23.202   15.073   17.828   11.793 0.000000 0.000000     ? 
1 1 1   24    0   13 o   26.504   11.202   5.4791   6.6379  ?    5.4076   7.9446   5.6444   12.081   24.894   14.471   28.113   17.105 -0.000000 0.000000     ? 
1 1 1   24    0   14 o   46.025   11.810   22.320   8.1194  ?    28.540   9.7664   8.4018   14.610   60.195   13.899   31.855   19.096 -0.000000 0.000000     ? 
1 1 1   24    0   15 o   37.065   12.663   12.246   6.6826  ?    9.3622   7.7965   20.230   12.974   30.089   15.344   44.042   20.148 -0.000000 0.000000     ? 
1 1 1   24    0   16 o  128.287   9.4352  124.715   13.029  ?   104.034   25.223  132.242   15.217  117.891   16.973  138.683   8.2471 0.000000 0.000000     ? 
1 1 1   24    0   17 o   67.468   11.600   33.966   8.2861  ?    30.494   9.6761   43.512   16.045   62.948   12.978   71.988   19.231 -0.000000 0.000000     ? 
1 1 1   24    0   18 o   25.080   10.793   4.4204   6.2400  ?    4.0872   7.3635   5.2692   11.753   22.798   13.612   27.361   16.752 -0.000000 0.000000     ? 
1 1 1   24    0   19 o   21.372   9.7362   0.8937   6.2894  ?   -5.1321   11.962   3.1963   7.3941   20.929   14.200   21.816   13.324 0.000000 0.000000     ? 
1 1 1   24    0   20 o   35.913   12.880   11.953   7.5044  ?    7.8611   9.1236   20.512   13.195   28.123   15.854   43.703   20.303 -0.000000 0.000000     ? 
1 1 1   24    0   21 o   69.219   13.500   40.498   10.434  ?    38.814   12.892   43.696   17.765   69.433   15.892   69.005   21.827 -0.000000 0.000000     ? 
1 1 1   24    0   22 o   31.731   12.293   10.615   7.4864  ?    10.580   10.148   10.658   11.089   31.594   17.106   31.868   17.661 -0.000000 0.000000     ? 
1 1 1   24    0   23 o   30.899   12.019   9.9506   7.2209  ?    9.0973   10.510   10.713   9.9377   30.022   16.979   31.776   17.015 0.000000 0.000000     ? 
1 1 1   24    0   24 o   76.798   11.026   46.657   9.9617  ?    52.414   14.073   40.877   14.103   83.276   13.719   70.320   17.265 -0.000000 0.000000     ? 
1 1 1   24    0   25 o   40.696   11.989   16.323   8.0643  ?    5.1786   11.496   27.119   11.315   26.597   16.417   54.796   17.475 0.000000 0.000000     ? 
1 1 1   24    0   26 o   63.310   16.234   38.569   11.617  ?    36.977   13.277   43.769   23.995   65.890   17.389   60.730   27.420 -0.000000 0.000000     ? 
1 1 1   24    0   27 o  107.920   14.761  102.959   15.766  ?   112.995   18.841   79.514   28.796  125.376   11.422   90.463   27.224 -0.000000 0.000000     ? 
1 1 1   24    0   28 o   61.849   14.261   39.813   11.515  ?    48.433   14.682   26.040   18.559   77.615   15.965   46.083   23.635 0.000000 0.000000     ? 
1 1 1   24    0   29 o   70.140   14.836   47.270   12.011  ?    49.097   15.111   44.137   19.794   76.874   16.723   63.406   24.511 0.000000 0.000000     ? 
1 1 1   24    0   30 o   36.310   13.015   14.915   8.2308  ?    20.615   12.067   9.9555   11.255   42.628   19.435   29.993   17.316 0.000000 0.000000     ? 
1 1 1   24    0   31 o   18.835   8.9565  -4.7926   6.9000  ?    3.0879   9.2377 -14.7375   10.377   22.551   14.259   15.120   10.843 -0.000000 0.000000     ? 
1 1 1   24    0   32 o   22.348   10.185   0.0071   7.3874  ?   -7.0257   10.187   7.8095   10.729   17.444   12.147   27.251   16.351 -0.000000 0.000000     ? 
1 1 1   24    0   33 o   16.092   7.9594 -10.3903   6.7144  ?  -23.4599   10.292  -0.7048   8.8597   12.912   9.4486   19.271   12.812 0.000000 0.000000     ? 
1 1 1   24    0   34 o   19.676   9.5498  -4.0723   7.8820  ?   -0.5613   12.321  -6.5044   10.255   21.909   14.731   17.444   12.156 0.000000 0.000000     ? 
1 1 1   24    1    0 o  159.672   9.8984  179.535   20.803  ?   169.620   28.885  190.219   29.985  154.903   14.176  164.441   13.819 0.000000 0.000000     ? 
1 1 1   24    1    1 o   68.001   9.2158   30.444   7.6155  ?    43.293   14.028   25.075   9.0680   77.053   14.093   58.949   11.879 18.10394 18.43167     ? 
1 1 1   24    1    2 o  168.652   7.6054  190.548   15.305  ?   213.074   30.004  182.626   17.794  173.917   12.862  163.387   8.1197 10.53027 15.21083     ? 
1 1 1   24    1    3 o   45.527   8.8527   15.048   5.5617  ?    15.284   7.5159   14.762   8.2688   45.891   12.055   45.162   12.968 0.7293777 17.70544     ? 
1 1 1   24    1    4 o   55.534   8.1426   21.751   6.0301  ?    12.881   8.1583   32.433   8.9528   42.528   13.053   68.540   9.7385 -26.01139 16.28520     ? 
1 1 1   24    1    5 o  107.046   6.0382   78.497   8.6575  ?    76.723   11.881   80.506   12.641  105.804   8.3720  108.287   8.7034 -2.483055 12.07642     ? 
1 1 1   24    1    6 o   66.719   8.6480   32.971   7.1007  ?    35.726   8.8386   27.956   11.924   72.049   9.1461   61.389   14.680 10.65990 17.29596     ? 
1 1 1   24    1    7 o   33.260   8.1228   5.5274   5.4023  ?    12.738   6.7522  -7.2976   9.0054   42.040   11.597   24.480   11.376 17.56051 16.24562     ? 
1 1 1   24    1    8 o   87.656   7.3249   52.153   8.3090  ?    49.372   10.346   57.203   13.944   84.745   9.1023   90.566   11.479 -5.820923 14.64986     ? 
1 1 1   24    1    9 o  152.861   6.3401  157.760   12.675  ?   148.934   16.034  172.460   20.693  147.587   8.0998  158.136   9.7561 -10.54810 12.68023     ? 
1 1 1   24    1   10 o  168.867   5.5900  194.787   12.657  ?   193.505   17.629  196.150   18.182  168.332   7.8079  169.403   8.0019 -1.070450 11.18007     ? 
1 1 1   24    1   11 o   93.378   5.9567   58.849   7.4028  ?    51.798   9.7807   68.306   11.327   86.939   8.3875   99.817   8.4603 -12.87817 11.91334     ? 
1 1 1   24    1   12 o   64.112   6.4521   28.342   5.5452  ?    29.457   7.8466   27.229   7.8374   65.407   8.9441   62.818   9.3018 2.588741 12.90429     ? 
1 1 1   24    1   13 o   92.018   5.8095   58.018   7.1308  ?    56.731   9.5507   59.638   10.719   90.970   7.8273   93.066   8.5869 -2.096222 11.61900     ? 
1 1 1   24    1   14 o   89.803   5.8955   55.674   7.0574  ?    56.752   9.5273   54.364   10.506   90.912   7.8131   88.693   8.8309 2.219070 11.79104     ? 
1 1 1   24    1   15 o   21.716   6.9018  -2.5424   4.2109  ?   -3.5882   5.8977  -1.4548   6.0143   20.720   9.4755   22.711   10.038 -1.990248 13.80366     ? 
1 1 1   24    1   16 o   98.478   5.7739   65.789   7.5106  ?    51.629   9.9916   84.183   11.388   86.341   8.6277  110.616   7.6756 -24.27578 11.54781     ? 
1 1 1   24    1   17 o   41.425   8.7369   12.508   5.2364  ?    13.757   7.4320   11.277   7.3791   43.230   12.255   39.621   12.456 3.608517 17.47379     ? 
1 1 1   24    1   18 o   64.161   6.8286   28.529   5.8438  ?    24.828   7.8842   33.042   8.7057   59.525   9.8749   68.798   9.4342 -9.273010 13.65714     ? 
1 1 1   24    1   19 o  156.173   4.9580  167.730   10.378  ?   174.979   14.666  160.461   14.686  159.641   6.8494  152.704   7.1701 6.936005 9.915932     ? 
1 1 1   24    1   20 o   90.682   5.6590   57.249   6.8594  ?    52.025   9.7112   62.450   9.6900   86.393   8.3805   94.971   7.6069 -8.578133 11.31803     ? 
1 1 1   24    1   21 o   27.709   8.0096   1.5761   4.9838  ?    6.1672   7.0685  -2.9624   7.0279   32.176   12.084   23.241   10.516 8.934647 16.01919     ? 
1 1 1   24    1   22 o   67.879   7.1140   33.387   6.1849  ?    25.964   8.6834   41.031   8.8117   59.195   11.349   76.562   8.5807 -17.36663 14.22809     ? 
1 1 1   24    1   23 o   88.970   6.0277   55.357   7.1819  ?    58.823   10.161   51.896   10.153   91.870   8.2456   86.069   8.7945 5.801445 12.05544     ? 
1 1 1   24    1   24 o   88.381   6.1733   54.921   7.3055  ?    51.360   10.330   58.483   10.333   85.377   9.0209   91.384   8.4298 -6.007256 12.34659     ? 
1 1 1   24    1   25 o   24.006   7.6081  -2.8352   4.9804  ?   -5.3306   6.3867   1.0366   7.9556   20.245   9.4655   27.767   11.914 -7.522223 15.21630     ? 
1 1 1   24    1   26 o   33.646   9.1467   5.2759   5.8771  ?    1.1262   7.4934   11.908   9.4732   27.107   11.595   40.186   14.150 -13.07949 18.29349     ? 
1 1 1   24    1   27 o   91.016   7.3946   60.031   8.8713  ?    60.616   13.873   59.626   11.539   90.740   11.398   91.292   9.4235 -0.5513840 14.78921     ? 
1 1 1   24    1   28 o   59.036   10.230   29.204   7.7988  ?    23.855   14.512   31.377   9.2476   52.581   17.544   65.492   10.527 -12.91174 20.46037     ? 
1 1 1   24    1   29 o   65.323   8.4766   31.699   7.0988  ?    49.389   11.192   19.793   9.1821   81.609   10.225   49.037   13.523 32.57214 16.95313     ? 
1 1 1   24    1   30 o   84.008   7.5925   52.787   8.5203  ?    47.126   11.540   59.573   12.634   78.954   10.897   89.063   10.576 -10.10898 15.18499     ? 
1 1 1   24    1   31 o   41.133   8.7122   13.694   6.2045  ?    22.445   8.1726   1.7883   9.5326   52.933   11.811   29.333   12.811 23.60005 17.42441     ? 
1 1 1   24    1   32 o   57.417   8.4582   26.736   6.4242  ?    31.827   9.1392   21.765   9.0321   64.297   10.597   50.536   13.186 13.76101 16.91639     ? 
1 1 1   24    1   33 o   74.370   8.0701   43.515   8.0376  ?    46.836   11.607   40.456   11.141   77.301   11.194   71.438   11.627 5.862869 16.14020     ? 
1 1 1   24    1   34 o   28.967   8.2110  -0.5706   5.9711  ?  -13.4238   8.1924   13.995   8.7211   18.721   9.2191   39.212   13.590 -20.49101 16.42202     ? 
1 1 1   24    2    0 o   14.348   7.2127  -8.6694   4.6353  ?  -11.0298   5.5125  -2.9722   8.5641   10.260   7.4349   18.435   12.362 0.000000 0.000000     ? 
1 1 1   24    2    1 o   51.232   7.3849   18.630   4.9868  ?    23.515   7.1472   13.997   6.9612   58.473   9.1129   43.990   11.623 14.48240 14.76976     ? 
1 1 1   24    2    2 o   49.674   7.4195   19.927   5.3785  ?    3.1118   8.3689   31.759   7.0204   31.150   12.700   68.199   7.6746 -37.04878 14.83899     ? 
1 1 1   24    2    3 o   92.225   6.0546   59.045   7.3259  ?    54.510   11.354   62.280   9.5889   88.912   9.5206   95.539   7.4828 -6.627083 12.10926     ? 
1 1 1   24    2    4 o   68.193   7.3142   34.229   6.1578  ?    26.169   9.6242   39.816   8.0125   60.062   12.359   76.324   7.8267 -16.26156 14.62850     ? 
1 1 1   24    2    5 o  144.364   5.3318  141.054   10.197  ?   149.799   15.894  134.935   13.294  147.973   8.0080  140.755   7.0417 7.217987 10.66364     ? 
1 1 1   24    2    6 o  141.124   5.4439  136.827   10.121  ?   131.532   15.694  140.598   13.243  138.511   8.4473  143.737   6.8691 -5.225433 10.88771     ? 
1 1 1   24    2    7 o   80.649   5.7613   44.501   6.2315  ?    45.411   8.8697   43.614   8.7567   81.469   8.1170   79.829   8.1781 1.639870 11.52250     ? 
1 1 1   24    2    8 o   48.982   7.6124   17.245   4.8730  ?    19.567   6.9744   15.031   6.8113   52.348   10.300   45.615   11.212 6.732914 15.22484     ? 
1 1 1   24    2    9 o   36.632   8.1502   8.1072   4.7741  ?    3.0677   6.3261   14.774   7.2763   28.085   11.185   45.179   11.858 -17.09464 16.30038     ? 
1 1 1   24    2   10 o   75.435   6.9676   39.573   6.9862  ?    44.662   9.7604   34.226   10.004   80.619   9.0262   70.251   10.617 10.36851 13.93530     ? 
1 1 1   24    2   11 o   64.242   8.4051   30.024   6.5182  ?    31.091   7.8839   27.721   11.587   67.281   8.7363   61.204   14.362 6.077168 16.81013     ? 
1 1 1   24    2   12 o   43.601   8.4450   14.181   5.2693  ?    17.997   6.9345   8.9670   8.1057   49.960   10.672   37.242   13.091 12.71761 16.88991     ? 
1 1 1   24    2   13 o   47.233   8.4869   15.937   5.3775  ?    13.016   7.0861   19.903   8.2574   42.329   11.955   52.137   12.049 -9.808197 16.97381     ? 
1 1 1   24    2   14 o  110.810   5.7733   85.561   8.4260  ?    91.264   11.165   78.017   12.842  115.467   7.2092  106.153   9.0196 9.314552 11.54662     ? 
1 1 1   24    2   15 o   61.827   7.2209   26.526   5.9391  ?    24.910   7.8254   28.721   9.1208   59.740   9.7659   63.914   10.639 -4.173573 14.44188     ? 
1 1 1   24    2   16 o   46.895   7.6322   15.971   5.1613  ?    25.404   7.3164   6.6260   7.2821   60.471   9.0204   33.319   12.314 27.15266 15.26433     ? 
1 1 1   24    2   17 o   20.763   6.5904  -2.5421   3.8640  ?   -4.5463   5.4088  -0.4531   5.5220   18.911   8.7979   22.615   9.8149 -3.703358 13.18089     ? 
1 1 1   24    2   18 o   45.925   8.2160   15.947   5.2520  ?    20.931   7.1460   10.093   7.7452   53.770   10.283   38.081   12.817 15.68885 16.43196     ? 
1 1 1   24    2   19 o   46.980   8.4397   16.612   5.3496  ?    18.452   7.2567   14.422   7.9175   50.009   11.107   43.951   12.710 6.058022 16.87938     ? 
1 1 1   24    2   20 o   52.544   7.7959   20.037   5.4362  ?    14.736   7.4330   26.133   7.9712   44.293   12.147   60.795   9.7753 -16.50169 15.59183     ? 
1 1 1   24    2   21 f   73.659   7.4375   38.840   7.0447  ?    38.533   11.681   39.016   8.8315   72.757   11.970   74.561   8.8308 -1.803879 14.87495     ? 
1 1 1   24    2   22 o   59.527   7.7287   26.074   5.9434  ?    26.327   8.4134   25.821   8.3971   59.844   10.882   59.211   10.977 0.6330223 15.45739     ? 
1 1 1   24    2   23 o   90.842   5.9540   57.615   7.2547  ?    57.294   10.248   57.938   10.271   90.582   8.4350   91.103   8.4055 -0.5205841 11.90805     ? 
1 1 1   24    2   24 o   75.350   7.1344   39.703   7.1309  ?    34.787   9.2880   46.762   11.129   69.867   9.9111   80.833   10.265 -10.96543 14.26879     ? 
1 1 1   24    2   25 o  126.343   6.0357  110.945   10.139  ?   100.060   13.307  126.010   15.655  119.223   8.3214  133.464   8.7449 -14.24063 12.07138     ? 
1 1 1   24    2   26 o   28.981   8.4378   2.7639   5.3691  ?    0.1783   7.4983   5.4845   7.6914   26.288   11.423   31.674   12.421 -5.386311 16.87550     ? 
1 1 1   24    2   27 o   97.148   6.9093   68.524   8.7782  ?    64.178   13.732   71.528   11.415   93.699   10.926  100.596   8.4602 -6.897133 13.81865     ? 
1 1 1   24    2   28 o   32.061   9.5912   3.8223   6.4385  ?    2.4785   12.891   4.2690   7.4318   34.251   14.930   29.871   12.044 4.380486 19.18231     ? 
1 1 1   24    2   29 o   71.819   7.6701   38.445   7.3061  ?    41.305   11.337   36.414   9.5548   73.612   11.482   70.027   10.173 3.584793 15.34023     ? 
1 1 1   24    2   30 o   76.036   7.4269   43.023   7.5436  ?    47.560   11.298   39.372   10.134   79.561   10.587   72.512   10.419 7.049408 14.85390     ? 
1 1 1   24    2   31 o   33.796   9.9578   6.7176   6.7977  ?    7.9059   7.6214   2.0938   15.034   33.245   12.535   34.348   15.476 -1.103214 19.91554     ? 
1 1 1   24    2   32 o   46.432   9.2791   18.674   6.3831  ?    24.808   8.8176   11.921   9.2521   54.858   12.289   38.005   13.907 16.85255 18.55825     ? 
1 1 1   24    2   33 o   28.936   8.5032   4.1272   5.4504  ?    5.2609   7.8069   3.0491   7.6130   30.086   12.266   27.786   11.780 2.299686 17.00649     ? 
1 1 1   24    2   34 o   34.896   9.5844   10.236   6.3992  ?    11.053   9.5806   9.5774   8.5985   35.733   13.904   34.060   13.195 1.672276 19.16878     ? 
1 1 1   24    3    0 o   72.411   11.836   43.161   8.4947  ?    44.827   9.8349   38.267   16.856   79.559   9.5849   65.263   21.645 0.000000 0.000000     ? 
1 1 1   24    3    1 o  112.168   5.1533   85.832   7.7202  ?    96.191   11.047   75.944   10.793  118.875   6.9285  105.461   7.6302 13.41434 10.30655     ? 
1 1 1   24    3    2 o  150.893   4.8711  155.128   9.8466  ?   147.352   13.990  162.763   13.861  147.076   7.0917  154.711   6.6797 -7.634857 9.742209     ? 
1 1 1   24    3    3 o  170.355   5.1541  196.991   11.709  ?   190.110   15.630  205.793   17.677  167.097   6.9738  173.612   7.5912 -6.514893 10.30829     ? 
1 1 1   24    3    4 o  134.225   4.9753  122.999   8.9309  ?   113.226   12.706  132.543   12.556  128.848   7.3520  139.602   6.7055 -10.75388 9.950625     ? 
1 1 1   24    3    5 o   41.129   8.1493   12.166   4.6701  ?    12.000   6.8472   12.311   6.3858   40.914   11.816   41.345   11.226 -0.4309349 16.29865     ? 
1 1 1   24    3    6 o   51.667   8.5174   19.681   5.7836  ?    16.913   8.7675   21.814   7.6956   48.147   13.188   55.188   10.783 -7.040573 17.03485     ? 
1 1 1   24    3    7 o   55.689   7.6377   20.849   5.5141  ?    29.189   8.8618   15.580   7.0439   64.969   10.169   46.410   11.398 18.55943 15.27543     ? 
1 1 1   24    3    8 o   41.560   8.4568   12.587   5.3598  ?    5.5164   8.2737   17.701   7.0357   33.515   12.955   49.606   10.874 -16.09067 16.91362     ? 
1 1 1   24    3    9 o  110.869   5.8462   83.918   8.6795  ?    90.889   12.597   77.617   11.976  115.274   8.1473  106.464   8.3865 8.809990 11.69239     ? 
1 1 1   24    3   10 o   96.503   5.3891   63.596   6.9717  ?    63.022   10.001   64.139   9.7236   96.047   7.7634   96.959   7.4767 -0.9118729 10.77826     ? 
1 1 1   24    3   11 o   41.935   8.0604   12.941   4.9252  ?    17.718   6.6172   7.0078   7.3746   49.699   10.266   34.171   12.429 15.52826 16.12083     ? 
1 1 1   24    3   12 o   80.136   6.7047   43.705   6.9750  ?    41.614   8.7344   47.384   11.588   77.810   8.3690   82.462   10.477 -4.652679 13.40934     ? 
1 1 1   24    3   13 o   37.260   7.1638   8.9408   4.7258  ?    18.581   6.3403  -3.1104   7.0888   50.983   9.6246   23.537   10.614 27.44588 14.32765     ? 
1 1 1   24    3   14 f   37.082   8.0836   9.6726   4.7080  ?    4.7205   7.0151   13.731   6.3505   30.784   11.920   43.380   10.922 -12.59557 16.16714     ? 
1 1 1   24    3   15 o   85.245   6.1308   49.540   6.9549  ?    43.447   9.1890   57.710   10.641   79.212   8.6487   91.278   8.6918 -12.06582 12.26160     ? 
1 1 1   24    3   16 o   59.351   7.5745   24.754   5.8682  ?    21.681   7.7370   28.916   9.0042   54.575   10.950   64.127   10.468 -9.551914 15.14905     ? 
1 1 1   24    3   17 f   40.286   8.5298   10.853   5.1153  ?    6.4178   6.6633   17.217   7.9823   32.411   11.811   48.160   12.310 -15.74958 17.05968     ? 
1 1 1   24    3   18 o   78.152   6.5032   42.403   6.7353  ?    41.214   8.8181   44.069   10.435   77.056   8.5318   79.248   9.8170 -2.191917 13.00639     ? 
1 1 1   24    3   19 o   95.433   5.5924   63.279   7.1247  ?    70.325   10.095   56.285   10.057  100.911   7.4581   89.955   8.3353 10.95607 11.18482     ? 
1 1 1   24    3   20 o  118.481   5.2414   97.142   8.3295  ?    97.288   11.806   96.998   11.753  118.564   7.4240  118.398   7.4010 0.1652451 10.48287     ? 
1 1 1   24    3   21 o   90.826   6.1324   56.854   7.3790  ?    63.944   11.584   52.013   9.5723   95.333   9.0593   86.318   8.2678 9.014618 12.26488     ? 
1 1 1   24    3   22 o   53.919   8.4682   21.859   5.9328  ?    22.253   7.9247   21.356   8.9488   54.815   11.158   53.023   12.741 1.791813 16.93637     ? 
1 1 1   24    3   23 o   33.687   8.9554   6.8751   5.4523  ?    7.6568   6.9966   5.6661   8.7005   34.031   12.141   33.343   13.168 0.6881218 17.91090     ? 
1 1 1   24    3   24 o   63.702   8.4990   31.740   6.7915  ?    36.759   8.7461   24.119   10.778   72.114   9.0421   55.289   14.394 16.82463 16.99804     ? 
1 1 1   24    3   25 o   47.443   7.8373   15.969   5.9558  ?    2.0508   8.2517   31.105   8.6051   29.020   12.281   65.867   9.7402 -36.84711 15.67466     ? 
1 1 1   24    3   26 o   31.906   9.1499   4.3286   6.2022  ?    7.4350   8.8550   1.3369   8.6898   34.845   13.421   28.967   12.441 5.878429 18.29985     ? 
1 1 1   24    3   27 o   20.918   7.0551  -8.8658   5.4561  ?   -6.8720   8.1431 -10.4900   7.3498   22.539   10.586   19.297   9.3295 3.241491 14.11011     ? 
1 1 1   24    3   28 o   28.075   8.0400   1.1808   5.1966  ?    8.4065   7.4973  -5.5006   7.2094   34.616   12.541   21.534   10.064 13.08186 16.08008     ? 
1 1 1   24    3   29 o   47.425   9.5195   17.295   6.3775  ?    26.338   10.350   11.760   8.0973   56.292   13.812   38.557   13.104 17.73489 19.03901     ? 
1 1 1   24    3   30 o   64.020   10.117   34.667   8.4957  ?    29.751   12.268   39.198   11.777   58.389   15.431   69.650   13.086 -11.26111 20.23319     ? 
1 1 1   24    3   31 o   40.584   9.6671   14.097   6.7145  ?    18.640   8.5553   6.8090   10.835   47.036   13.084   34.133   14.234 12.90279 19.33419     ? 
1 1 1   24    3   32 o   46.996   9.4954   19.751   6.7588  ?    25.793   8.9367   11.676   10.331   56.038   12.233   37.954   14.526 18.08376 18.99071     ? 
1 1 1   24    3   33 o   48.387   9.8400   20.486   6.6548  ?    23.145   10.348   18.612   8.6903   50.545   14.505   46.229   13.300 4.316631 19.67993     ? 
1 1 1   24    3   34 o   37.108   9.1652   11.836   5.8039  ?    7.5101   7.9340   16.816   8.5125   31.545   12.537   42.672   13.372 -11.12746 18.33033     ? 
1 1 1   24    4    0 o  165.930   7.7772  183.872   15.008  ?   177.029   17.324  204.452   30.044  161.061   8.0656  170.799   13.300 0.000000 0.000000     ? 
1 1 1   24    4    1 o   90.810   5.5070   56.662   6.6516  ?    48.462   9.4189   64.819   9.3948   84.094   8.3505   97.527   7.1819 -13.43329 11.01405     ? 
1 1 1   24    4    2 o  105.791   5.2150   76.816   7.3448  ?    67.250   10.504   85.970   10.274   99.175   7.8961  112.407   6.8144 -13.23209 10.43002     ? 
1 1 1   24    4    3 o   31.718   8.0055   5.9351   4.3815  ?    8.1540   6.2283   3.7611   6.1650   34.786   11.488   28.650   11.152 6.136116 16.01109     ? 
1 1 1   24    4    4 o   55.279   7.2552   21.747   5.1769  ?    22.380   7.5118   21.174   7.1445   56.030   10.378   54.528   10.142 1.501205 14.51035     ? 
1 1 1   24    4    5 o  150.022   4.8992  153.071   9.8403  ?   165.933   14.099  140.856   13.740  156.225   6.7286  143.819   7.1229 12.40596 9.798461     ? 
1 1 1   24    4    6 o   92.975   5.7640   59.021   7.1731  ?    57.567   9.7841   60.711   10.547   91.784   7.9474   94.166   8.3507 -2.381897 11.52805     ? 
1 1 1   24    4    7 o  153.868   5.2567  162.669   10.695  ?   152.784   16.264  170.199   14.196  149.480   8.1121  158.257   6.6878 -8.776642 10.51345     ? 
1 1 1   24    4    8 o  109.027   5.2920   81.803   7.6568  ?    69.782   10.990   93.140   10.673  101.015   8.1116  117.040   6.7989 -16.02502 10.58409     ? 
1 1 1   24    4    9 o   59.192   8.5233   25.123   6.4219  ?    24.446   10.591   25.516   8.0757   57.613   13.872   60.771   9.9074 -3.158020 17.04663     ? 
1 1 1   24    4   10 o   71.510   6.7663   35.505   6.3136  ?    34.412   10.078   36.212   8.1004   70.346   10.681   72.673   8.3101 -2.327888 13.53259     ? 
1 1 1   24    4   11 o   29.294   8.2105   3.6353   4.7555  ?    2.7480   7.4932   4.2338   6.1535   29.428   12.010   29.159   11.199 0.2691536 16.42105     ? 
1 1 1   24    4   12 o   32.473   8.0776   6.0455   4.5699  ?    2.3743   6.3057   10.107   6.6324   27.131   11.039   37.816   11.796 -10.68479 16.15522     ? 
1 1 1   24    4   13 o   34.504   8.6136   7.4943   4.9885  ?    5.8945   6.8173   9.3383   7.3190   32.004   11.897   37.003   12.459 -4.999527 17.22710     ? 
1 1 1   24    4   14 o   59.250   8.0582   26.226   6.1653  ?    35.175   8.5713   16.632   8.8746   71.208   8.9742   47.292   13.387 23.91534 16.11631     ? 
1 1 1   24    4   15 o   25.571   7.3966   1.3943   4.2096  ?    4.4096   5.7321  -2.1358   6.2022   28.657   10.855   22.485   10.050 6.171860 14.79312     ? 
1 1 1   24    4   16 f   33.640   8.3173   7.3996   4.6239  ?    7.1668   6.6864   7.6129   6.4014   33.449   11.876   33.832   11.648 -0.3827667 16.63455     ? 
1 1 1   24    4   17 o   43.064   8.0914   13.664   4.9335  ?    8.8270   7.0328   18.351   6.9226   35.954   12.213   50.174   10.618 -14.21958 16.18274     ? 
1 1 1   24    4   18 f  122.915   6.4034  102.616   10.398  ?    88.990   13.367  123.492   16.545  112.995   8.8194  132.836   9.2862 -19.84111 12.80686     ? 
1 1 1   24    4   19 o   32.183   8.3966   6.0218   5.0302  ?    9.3087   6.6220   1.5376   7.7345   36.174   11.841   28.192   11.908 7.981800 16.79321     ? 
1 1 1   24    4   20 o   84.818   6.4601   51.242   7.2142  ?    54.805   9.5757   46.564   10.971   88.717   8.0471   80.918   10.108 7.799324 12.92024     ? 
1 1 1   24    4   21 o   55.168   8.5670   22.904   6.4015  ?    14.614   8.9993   31.395   9.1079   43.957   13.745   66.379   10.230 -22.42219 17.13402     ? 
1 1 1   24    4   22 o  124.749   5.8443  108.538   9.6482  ?   108.884   12.680  108.062   14.869  125.382   7.5399  124.116   8.9316 1.265518 11.68859     ? 
1 1 1   24    4   23 o  119.103   5.9647  100.267   9.3660  ?   106.334   12.423   92.276   14.256  123.848   7.4785  114.359   9.2942 9.488426 11.92940     ? 
1 1 1   24    4   24 o   77.450   7.0685   42.947   7.2964  ?    42.492   9.7729   43.519   10.967   77.263   9.4303   77.637   10.532 -0.3744202 14.13699     ? 
1 1 1   24    4   25 o   27.561   7.2658  -7.2329   5.0511  ?    12.870   7.6716 -22.6165   6.7110   41.057   12.667   14.065   7.1222 26.99200 14.53164     ? 
1 1 1   24    4   26 o   21.126   6.9521  -6.8379   4.9477  ?   -1.1170   7.0975 -12.2464   6.9010   24.560   10.877   17.691   8.6607 6.869455 13.90411     ? 
1 1 1   24    4   27 o   37.497   6.9494   5.4432   5.2550  ?  -11.1955   7.2836   23.507   7.5891   18.841   9.1511   56.153   10.461 -37.31142 13.89877     ? 
1 1 1   24    4   28 o   41.706   9.2578   13.731   5.8785  ?    10.450   8.2647   17.090   8.3631   37.311   13.208   46.101   12.976 -8.789249 18.51560     ? 
1 1 1   24    4   29 o   37.493   9.1546   10.547   5.8300  ?    6.0495   8.1544   15.250   8.3385   31.882   12.698   43.103   13.190 -11.22104 18.30927     ? 
1 1 1   24    4   30 o   30.400   9.0976   3.7988   6.1681  ?    1.5749   11.024   4.8123   7.4421   30.926   13.633   29.874   12.050 1.052221 18.19518     ? 
1 1 1   24    4   31 o   80.388   7.2926   48.973   7.7287  ?    50.819   12.136   47.713   10.024   80.790   11.199   79.985   9.3438 0.8053589 14.58530     ? 
1 1 1   24    4   32 o   56.405   9.6524   27.651   7.5032  ?    18.328   10.539   37.234   10.685   45.120   14.946   67.689   12.218 -22.56916 19.30474     ? 
1 1 1   24    4   33 o   53.926   9.0200   25.014   6.4527  ?    21.837   9.2005   28.090   9.0522   49.704   13.466   58.147   12.004 -8.442577 18.03998     ? 
1 1 1   24    4   34 o   40.002   8.4841   13.443   5.7521  ?    3.7636   8.0920   23.330   8.1782   28.025   12.020   51.978   11.977 -23.95286 16.96811     ? 
1 1 1   24    5    0 o  120.433   8.3502   99.682   13.340  ?    99.682   13.340   0.0000   0.0000  120.433   8.3502  120.433   8.3502 0.000000 0.000000     ? 
1 1 1   24    5    1 o   32.624   7.6729   6.6069   4.0840  ?    10.159   5.9559   3.4540   5.6109   37.818   11.049   27.430   10.650 10.38847 15.34578     ? 
1 1 1   24    5    2 o   23.573   7.0009  -0.2390   3.9209  ?    3.3246   5.6225  -3.6125   5.4706   27.281   10.642   19.865   9.0996 7.415817 14.00182     ? 
1 1 1   24    5    3 o   36.997   8.1735   9.4443   4.5438  ?    7.5984   6.3494   11.382   6.5051   34.079   11.604   39.915   11.514 -5.835674 16.34706     ? 
1 1 1   24    5    4 o  146.483   4.8903  145.908   9.6065  ?   149.102   13.740  142.854   13.437  148.049   6.9191  144.916   6.9127 3.133209 9.780541     ? 
1 1 1   24    5    5 o   43.381   7.6716   13.169   4.6881  ?    20.247   6.8998   7.0991   6.3894   53.357   10.009   33.406   11.629 19.95050 15.34324     ? 
1 1 1   24    5    6 o   43.627   7.7767   13.583   4.5752  ?    16.489   6.7173   11.068   6.2486   47.880   10.726   39.373   11.263 8.507000 15.55339     ? 
1 1 1   24    5    7 f  124.755   5.2847  105.378   8.7767  ?   112.153   13.408  100.298   11.609  128.146   7.8007  121.364   7.1318 6.782173 10.56950     ? 
1 1 1   24    5    8 o  162.549   4.8683  179.642   10.600  ?   192.990   15.228  167.095   14.764  168.451   6.7399  156.648   7.0268 11.80299 9.736670     ? 
1 1 1   24    5    9 o  115.321   5.1701   90.571   7.9862  ?    97.428   11.555   84.300   11.051  119.520   7.2076  111.122   7.4142 8.397964 10.34023     ? 
1 1 1   24    5   10 o  136.240   4.9801  126.704   9.0926  ?   124.780   13.074  128.506   12.654  135.182   7.2104  137.298   6.8714 -2.116074 9.960218     ? 
1 1 1   24    5   11 o  106.392   5.9384   80.202   8.1530  ?    67.528   12.774   88.913   10.591   98.652   9.6538  114.132   6.9182 -15.48035 11.87678     ? 
1 1 1   24    5   12 o   52.507   7.9582   19.290   5.3423  ?    24.461   8.6575   16.110   6.7891   57.990   11.536   47.023   10.966 10.96673 15.91650     ? 
1 1 1   24    5   13 o   76.433   5.9348   40.601   6.0412  ?    37.112   8.8118   43.695   8.2984   73.155   8.9803   79.711   7.7616 -6.556038 11.86966     ? 
1 1 1   24    5   14 o   37.398   7.8925   9.4981   4.4783  ?    14.638   6.6188   5.1583   6.0819   44.684   11.094   30.112   11.229 14.57248 15.78509     ? 
1 1 1   24    5   15 o   51.294   8.2719   18.975   5.6049  ?    14.006   7.4952   25.280   8.4420   43.596   12.289   58.991   11.076 -15.39440 16.54376     ? 
1 1 1   24    5   16 o   28.983   8.0696   3.3798   4.6534  ?    1.1879   6.2476   6.1111   6.9740   25.634   10.758   32.332   12.031 -6.698217 16.13915     ? 
1 1 1   24    5   17 o   87.500   5.7658   52.916   6.7615  ?    55.643   9.7841   50.423   9.3546   89.661   8.1357   85.340   8.1724 4.320747 11.53160     ? 
1 1 1   24    5   18 f   89.741   6.0234   56.214   7.1702  ?    55.378   10.924   56.848   9.5042   88.889   9.1623   90.593   7.8216 -1.703262 12.04679     ? 
1 1 1   24    5   19 o   78.417   6.1119   43.143   6.4080  ?    40.625   9.2362   45.480   8.8979   76.046   9.0551   80.788   8.2114 -4.741821 12.22387     ? 
1 1 1   24    5   20 o   41.569   7.8894   12.307   5.4756  ?    22.721   7.4712   0.2223   8.0483   55.691   10.384   27.446   11.880 28.24521 15.77873     ? 
1 1 1   24    5   21 o   64.356   9.0983   30.388   7.5012  ?    25.195   9.7281   38.004   11.781   57.588   12.913   71.124   12.821 -13.53621 18.19665     ? 
1 1 1   24    5   22 o   31.690   8.8174   5.1026   5.4146  ?    4.1485   8.7924   5.6854   6.8724   31.975   13.025   31.405   11.889 0.5701637 17.63474     ? 
1 1 1   24    5   23 o   74.710   9.3439   48.456   8.0857  ?    26.366   13.787   60.036   9.9826   56.708   16.876   92.712   8.0276 -36.00418 18.68779     ? 
1 1 1   24    5   24 o   81.977   7.0093   47.628   7.6333  ?    52.765   11.823   43.956   9.9956   85.497   10.310   78.457   9.4985 7.040459 14.01863     ? 
1 1 1   24    5   25 o   29.323   8.2672   3.3119   5.1975  ?    7.5557   7.0490  -1.7441   7.6940   33.564   12.160   25.082   11.203 8.481878 16.53441     ? 
1 1 1   24    5   26 o   32.767   9.8754   2.9813   7.6099  ?    2.9721   10.282   2.9924   11.317   32.197   13.672   33.337   14.254 -1.140385 19.75070     ? 
1 1 1   24    5   27 o   28.797   8.2686   3.6388   5.0018  ?    4.3666   6.9069   2.8363   7.2531   29.385   11.692   28.209   11.695 1.176010 16.53722     ? 
1 1 1   24    5   28 o   39.543   8.9647   12.380   5.4727  ?    9.7868   7.8987   14.774   7.5898   36.152   12.900   42.934   12.452 -6.781277 17.92939     ? 
1 1 1   24    5   29 o   28.473   8.0612   2.2246   4.9545  ?    9.1970   7.6485  -2.8166   6.5035   35.151   12.677   21.796   9.9608 13.35404 16.12239     ? 
1 1 1   24    5   30 o   22.485   7.5187  -5.8302   5.6679  ?  -15.7270   11.267  -2.4768   6.5582   22.923   11.189   22.047   10.047 0.8764324 15.03747     ? 
1 1 1   24    5   31 o   40.855   10.154   10.952   6.7442  ?    25.179   12.352   4.9078   8.0502   51.631   16.096   30.079   12.382 21.55227 20.30730     ? 
1 1 1   24    5   32 o   39.268   9.7259   13.056   6.3294  ?    13.532   8.8888   12.566   9.0148   39.848   13.725   38.688   13.784 1.159859 19.45177     ? 
1 1 1   24    5   33 o   53.414   10.361   28.392   7.7595  ?    31.098   9.3826   22.535   13.802   60.911   11.911   45.918   16.956 14.99321 20.72175     ? 
1 1 1   24    6    0 o   56.768   13.409   25.338   8.8662  ?    25.338   8.8662   0.0000   0.0000   56.768   13.409   56.768   13.409 0.000000 0.000000     ? 
1 1 1   24    6    1 o  130.913   4.9891  116.596   8.7217  ?   131.674   12.546  102.495   12.133  139.189   6.7201  122.636   7.3760 16.55350 9.978287     ? 
1 1 1   24    6    2 o   76.421   5.7956   39.869   5.9262  ?    43.948   8.5746   36.139   8.1997   80.196   7.9714   72.646   8.4151 7.550125 11.59125     ? 
1 1 1   24    6    3 o   29.539   7.4420   4.0526   4.2962  ?   -3.1013   6.5845   9.3556   5.6691   22.662   10.223   36.417   10.818 -13.75485 14.88402     ? 
1 1 1   24    6    4 o  130.299   4.9662  115.540   8.6755  ?   115.699   12.461  115.391   12.086  130.358   7.1267  130.241   6.9182 0.1174316 9.932360     ? 
1 1 1   24    6    5 o  117.561   5.1175   94.402   8.0471  ?    88.048   11.517  100.464   11.249  113.602   7.5581  121.520   6.9014 -7.917732 10.23495     ? 
1 1 1   24    6    6 o   89.003   5.6651   55.145   6.6198  ?    43.491   9.5359   65.986   9.1969   79.551   8.9370   98.456   6.9643 -18.90498 11.33014     ? 
1 1 1   24    6    7 o  103.412   5.5347   72.358   7.6140  ?    79.021   11.705   67.472   10.024  107.418   8.1244   99.406   7.5183 8.011185 11.06935     ? 
1 1 1   24    6    8 o   37.898   8.3335   9.9171   4.7048  ?    12.179   6.9839   8.0374   6.3662   41.141   11.948   34.655   11.620 6.486332 16.66709     ? 
1 1 1   24    6    9 o  169.898   4.8518  196.826   11.055  ?   197.662   15.786  196.022   15.486  170.230   6.9137  169.566   6.8088 0.6647491 9.703611     ? 
1 1 1   24    6   10 o   88.715   5.5144   53.956   6.5533  ?    54.666   9.5386   53.321   9.0188   89.224   7.9704   88.207   7.6229 1.016586 11.02887     ? 
1 1 1   24    6   11 f   44.396   8.1413   14.447   4.9004  ?    15.660   6.8538   13.178   7.0094   46.305   11.165   42.486   11.852 3.819466 16.28265     ? 
1 1 1   24    6   12 o   62.001   7.6398   27.223   6.1561  ?    28.823   9.4675   26.052   8.1029   62.927   11.646   61.075   9.8914 1.852051 15.27957     ? 
1 1 1   24    6   13 o   27.044   7.3655   2.3119   4.3667  ?   -6.9284   7.4124   7.2232   5.4040   21.585   10.125   32.504   10.700 -10.91887 14.73104     ? 
1 1 1   24    6   14 o   48.906   8.5991   18.330   5.6438  ?    13.824   8.9544   21.299   7.2695   43.527   13.726   54.286   10.362 -10.75895 17.19821     ? 
1 1 1   24    6   15 o   24.493   6.7429   0.7846   3.7646  ?   -6.3955   5.7238   6.2589   4.9978   18.393   8.7104   30.593   10.296 -12.20001 13.48587     ? 
1 1 1   24    6   16 o   40.661   8.5179   12.191   5.1132  ?    15.168   6.9128   8.5952   7.5980   45.328   11.385   35.995   12.672 9.332600 17.03573     ? 
1 1 1   24    6   17 o   72.692   7.4052   37.283   6.9407  ?    36.778   8.6852   38.176   11.546   72.554   8.9247   72.829   11.819 -0.2743378 14.81046     ? 
1 1 1   24    6   18 o  151.011   5.3831  157.442   10.845  ?   153.026   14.519  163.015   16.310  148.834   7.2731  153.188   7.9381 -4.353958 10.76619     ? 
1 1 1   24    6   19 o  123.353   5.5716  104.521   9.1570  ?    90.467   12.246  122.343   13.790  113.989   8.0098  132.717   7.7469 -18.72736 11.14324     ? 
1 1 1   24    6   20 o   86.915   6.3846   52.578   7.3974  ?    45.475   9.9557   61.333   11.053   80.333   9.2397   93.498   8.8137 -13.16470 12.76921     ? 
1 1 1   24    6   21 o  143.840   5.6313  145.675   10.614  ?   133.745   16.458  154.169   13.887  138.113   8.8840  149.568   6.9224 -11.45490 11.26252     ? 
1 1 1   24    6   22 o   28.886   8.2691   2.5645   5.2917  ?   -3.2050   8.1891   6.7007   6.9338   25.089   11.352   32.682   12.027 -7.593290 16.53813     ? 
1 1 1   24    6   23 o   95.046   7.1012   63.746   8.6214  ?    68.394   14.788   61.353   10.611   96.735   11.397   93.357   8.4741 3.377686 14.20244     ? 
1 1 1   24    6   24 o   87.451   6.9463   54.812   8.1149  ?    61.656   11.739   48.549   11.230   92.902   9.4207   82.001   10.211 10.90120 13.89265     ? 
1 1 1   24    6   25 o   77.360   7.3078   43.479   7.5454  ?    41.427   11.039   45.277   10.337   75.303   10.929   79.417   9.7045 -4.113281 14.61569     ? 
1 1 1   24    6   26 o   25.277   7.6582  -0.8840   5.0239  ?    4.5254   6.7852  -7.4481   7.4744   29.529   11.639   21.025   9.9560 8.503740 15.31632     ? 
1 1 1   24    6   27 o   55.334   8.6506   24.765   6.6855  ?    36.359   9.3018   12.376   9.6153   70.580   9.8257   40.088   14.240 30.49200 17.30119     ? 
1 1 1   24    6   28 o   34.954   8.7035   5.2401   6.1637  ?    18.281   9.0985  -5.8210   8.3795   46.837   13.648   23.071   10.804 23.76578 17.40697     ? 
1 1 1   24    6   29 o   33.588   9.2510   7.4240   6.0189  ?    6.2828   8.5294   8.5561   8.4949   32.405   12.960   34.771   13.204 -2.365742 18.50194     ? 
1 1 1   24    6   30 o   28.383   8.3817   3.5589   5.3109  ?    1.7274   8.4516   4.7541   6.8272   27.870   12.119   28.897   11.582 -1.027721 16.76333     ? 
1 1 1   24    6   31 o   32.102   8.8883   5.7260   5.6865  ?    11.924   8.8812   1.4195   7.4029   37.998   13.666   26.207   11.369 11.79125 17.77668     ? 
1 1 1   24    6   32 o   23.529   7.6146  -2.4567   5.4173  ?   -3.7963   7.7150  -1.1537   7.6086   22.737   10.554   24.321   10.979 -1.584291 15.22915     ? 
1 1 1   24    6   33 o   41.401   8.2986   14.541   6.2650  ?    26.919   8.4371  -0.6717   9.3537   56.603   11.505   26.200   11.962 30.40294 16.59719     ? 
1 1 1   24    7    0 o   9.0304   6.5948 -11.5853   4.8500  ?  -11.5853   4.8500   0.0000   0.0000   9.0304   6.5948   9.0304   6.5948 0.000000 0.000000     ? 
1 1 1   24    7    1 o   86.702   5.5384   51.291   6.4302  ?    55.550   9.2678   47.338   8.9292   90.202   7.6601   83.202   8.0012 7.000694 11.07680     ? 
1 1 1   24    7    2 o  152.549   4.8881  158.392   9.9983  ?   157.670   14.309  159.081   13.977  152.178   7.0102  152.921   6.8141 -0.7427979 9.776206     ? 
1 1 1   24    7    3 o  183.740   5.1433  229.507   12.554  ?   234.819   19.216  225.551   16.583  185.397   7.7274  182.082   6.7899 3.314850 10.28668     ? 
1 1 1   24    7    4 o   87.764   5.6142   52.468   6.5731  ?    60.617   9.6140   45.315   9.0070   94.206   7.6085   81.322   8.2575 12.88477 11.22839     ? 
1 1 1   24    7    5 o  100.300   5.3546   68.512   7.1690  ?    78.424   10.444   59.680   9.8586  107.213   7.2625   93.388   7.8704 13.82426 10.70923     ? 
1 1 1   24    7    6 o  114.753   5.1439   90.092   7.8969  ?    86.752   11.450   93.120   10.905  112.634   7.5792  116.872   6.9567 -4.238258 10.28788     ? 
1 1 1   24    7    7 f   68.090   6.6270   32.540   5.8982  ?    29.612   9.1861   34.594   7.6935   65.180   10.507   71.001   8.0786 -5.821266 13.25395     ? 
1 1 1   24    7    8 o   74.794   6.3355   38.745   6.3023  ?    32.762   8.8261   44.970   9.0021   68.732   9.5739   80.857   8.3004 -12.12514 12.67105     ? 
1 1 1   24    7    9 o   70.512   6.0783   34.084   5.7270  ?    38.420   8.4645   30.422   7.7774   74.655   8.4532   66.370   8.7365 8.284576 12.15663     ? 
1 1 1   24    7   10 o   75.580   5.8545   39.299   5.9282  ?    41.321   8.6382   37.498   8.1505   77.404   8.3202   73.756   8.2388 3.648018 11.70909     ? 
1 1 1   24    7   11 o   21.047   6.5739  -1.6225   3.7228  ?   -4.1937   5.5344   0.5022   5.0310   19.464   9.0010   22.629   9.5837 -3.164690 13.14778     ? 
1 1 1   24    7   12 o   62.123   6.5478   26.674   5.4285  ?    30.710   8.0173   23.258   7.3768   66.498   8.9887   57.749   9.5235 8.748795 13.09560     ? 
1 1 1   24    7   13 o   27.819   7.5720   3.4991   4.1599  ?    0.1466   6.2131   6.2230   5.6004   24.546   10.530   31.093   10.884 -6.547728 15.14405     ? 
1 1 1   24    7   14 o   31.152   8.3309   5.3442   4.6048  ?    5.3428   7.8541   5.3449   5.6842   32.424   12.597   29.880   10.905 2.544641 16.66177     ? 
1 1 1   24    7   15 f   77.057   6.5226   40.235   6.6120  ?    47.712   10.704   35.622   8.4080   82.530   9.6694   71.585   8.7568 10.94445 13.04521     ? 
1 1 1   24    7   16 o   80.301   6.6021   45.205   7.1099  ?    45.487   10.156   44.933   9.9573   80.523   9.4029   80.080   9.2702 0.4423141 13.20426     ? 
1 1 1   24    7   17 o   96.681   6.6977   63.992   8.4029  ?    58.861   10.461   73.321   14.107   91.833   8.4931  101.530   10.359 -9.696686 13.39532     ? 
1 1 1   24    7   18 f   86.586   7.4858   54.270   8.2085  ?    55.861   10.190   51.332   13.852   89.373   8.5008   83.799   12.324 5.573311 14.97161     ? 
1 1 1   24    7   19 o   41.009   8.6382   12.555   5.0984  ?    12.567   7.4983   12.545   6.9531   41.036   12.498   40.983   11.928 0.5346680E-01 17.27647     ? 
1 1 1   24    7   20 o   59.808   7.9020   25.867   6.0014  ?    29.138   9.5966   23.765   7.6908   62.599   11.864   57.017   10.441 5.582195 15.80391     ? 
1 1 1   24    7   21 o   32.540   9.3065   4.6766   6.1496  ?    4.5171   10.068   4.7715   7.7667   33.732   13.862   31.349   12.422 2.382502 18.61306     ? 
1 1 1   24    7   22 o   93.780   8.2943   64.017   10.394  ?    72.098   15.301   57.093   14.163   99.413   11.475   88.146   11.979 11.26650 16.58853     ? 
1 1 1   24    7   23 o   68.729   8.6314   36.254   7.4074  ?    38.425   9.3797   32.655   12.075   73.306   9.5395   64.151   14.388 9.154854 17.26284     ? 
1 1 1   24    7   24 o   34.532   8.8930   7.3885   5.5021  ?    3.6599   7.4958   11.744   8.1017   29.517   12.025   39.548   13.105 -10.03041 17.78595     ? 
1 1 1   24    7   25 o   66.318   7.9209   32.750   6.7851  ?    31.863   10.361   33.416   8.9778   64.487   12.430   68.149   9.8216 -3.661995 15.84172     ? 
1 1 1   24    7   26 o   18.836   6.4417 -12.5730   4.6718  ?   -2.6269   7.5750 -18.6785   5.9350   24.097   10.909   13.575   6.8535 10.52214 12.88334     ? 
1 1 1   24    7   27 o   86.055   6.8673   52.836   7.8079  ?    66.284   12.301   43.763   10.104   94.998   9.6542   77.111   9.7692 17.88776 13.73464     ? 
1 1 1   24    7   28 o   30.262   8.5434   3.6562   5.5052  ?   -1.3474   7.4158   9.7988   8.2166   24.409   10.944   36.114   13.122 -11.70493 17.08671     ? 
1 1 1   24    7   29 o   46.576   9.4248   18.416   6.4267  ?    23.136   8.7864   12.986   9.4244   53.305   12.505   39.848   14.104 13.45696 18.84958     ? 
1 1 1   24    7   30 o   32.234   8.7484   6.9211   5.6464  ?    1.4806   8.6975   10.884   7.4234   27.838   12.195   36.630   12.547 -8.792126 17.49689     ? 
1 1 1   24    7   31 o   27.249   8.3830   1.7162   5.6069  ?    1.7699   9.0200   1.6823   7.1578   28.398   12.430   26.101   11.251 2.297182 16.76608     ? 
1 1 1   24    7   32 o   35.275   9.5919   10.398   6.8975  ?   -1.2811   13.956   14.173   7.9343   30.446   14.153   40.105   12.950 -9.659840 19.18386     ? 
1 1 1   24    8    0 o  136.375   7.1140  126.809   12.932  ?   126.809   12.932   0.0000   0.0000  136.375   7.1140  136.375   7.1140 0.000000 0.000000     ? 
1 1 1   24    8    1 o  102.753   5.5902   70.842   7.6151  ?    82.534   11.929   62.802   9.8931  109.705   8.1070   95.800   7.6991 13.90488 11.18033     ? 
1 1 1   24    8    2 o  146.106   4.9111  145.364   9.6113  ?   156.380   13.842  135.107   13.356  151.490   6.8120  140.722   7.0762 10.76865 9.822226     ? 
1 1 1   24    8    3 o   54.414   7.6243   21.079   5.3289  ?    23.271   8.1594   19.448   7.0371   56.812   11.106   52.016   10.449 4.795208 15.24851     ? 
1 1 1   24    8    4 o   98.210   5.3796   66.294   7.0564  ?    61.053   10.153   71.192   9.8142   94.327   8.0247  102.093   7.1669 -7.766045 10.75926     ? 
1 1 1   24    8    5 o  128.256   5.3480  112.832   9.1615  ?   114.933   12.472  110.371   13.501  129.689   7.1700  126.824   7.9369 2.865372 10.69595     ? 
1 1 1   24    8    6 o  127.122   5.0145  110.451   8.5423  ?   110.353   12.343  110.541   11.834  127.016   7.2450  127.228   6.9349 -0.2121201 10.02906     ? 
1 1 1   24    8    7 o   79.016   6.3225   44.427   6.4663  ?    37.133   10.017   49.638   8.4670   72.918   10.242   85.114   7.4165 -12.19586 12.64495     ? 
1 1 1   24    8    8 o  106.181   5.2228   77.164   7.4309  ?    80.422   10.810   74.244   10.232  108.285   7.4426  104.078   7.3293 4.207108 10.44568     ? 
1 1 1   24    8    9 o  146.963   4.9304  148.248   9.6910  ?   138.441   13.888  157.557   13.530  142.075   7.2876  151.852   6.6428 -9.777084 9.860777     ? 
1 1 1   24    8   10 o   70.936   6.0117   35.006   5.6800  ?    32.672   8.3532   37.013   7.7465   68.571   9.0822   73.301   7.8790 -4.730530 12.02349     ? 
1 1 1   24    8   11 o   32.056   8.2247   6.2267   4.6337  ?    4.1137   6.8681   7.9920   6.2777   29.817   11.724   34.295   11.539 -4.478251 16.44949     ? 
1 1 1   24    8   12 o   38.119   8.2389   10.397   4.5942  ?    11.238   6.7776   9.6820   6.2489   39.393   11.857   36.846   11.443 2.547062 16.47777     ? 
1 1 1   24    8   13 o   96.053   5.8480   64.068   7.4993  ?    67.908   10.346   59.817   10.886   99.269   7.7703   92.838   8.7419 6.430763 11.69608     ? 
1 1 1   24    8   14 o   99.833   5.7861   68.612   7.7226  ?    61.822   10.508   76.588   11.388   94.450   8.2944  105.216   8.0696 -10.76656 11.57216     ? 
1 1 1   24    8   15 o   43.072   10.510   12.170   7.4726  ?    7.2516   9.7268   19.254   11.673   36.137   14.024   50.007   15.657 -13.87009 21.01989     ? 
1 1 1   24    8   16 o   45.764   10.534   16.081   7.4546  ?    18.259   9.3238   12.222   12.411   48.821   13.687   42.706   16.018 6.114952 21.06889     ? 
1 1 1   24    8   17 o   17.486   5.9649  -9.7269   4.3331  ?   -5.1259   5.6971 -16.0419   6.6743   19.037   8.9132   15.934   7.9295 3.103042 11.92986     ? 
1 1 1   24    8   18 o   32.516   8.5055   6.0701   5.1769  ?    9.7829   7.0127   1.6234   7.6746   36.932   12.190   28.099   11.865 8.832994 17.01098     ? 
1 1 1   24    8   19 o   68.319   10.101   33.681   8.2450  ?    41.906   15.642   30.517   9.7023   72.464   16.467   64.174   11.703 8.290543 20.20234     ? 
1 1 1   24    8   20 o  113.576   6.5689   85.814   9.3564  ?   105.701   17.139   77.372   11.167  121.657   10.503  105.495   7.8920 16.16255 13.13780     ? 
1 1 1   24    8   21 o   58.980   8.3438   25.604   6.2878  ?    29.572   9.9172   22.937   8.1311   62.577   12.254   55.383   11.328 7.194447 16.68756     ? 
1 1 1   24    8   22 o   79.158   6.9395   46.040   7.1211  ?    38.967   10.982   51.172   9.3543   72.992   11.217   85.324   8.1737 -12.33132 13.87903     ? 
1 1 1   24    8   23 o   34.256   9.1967   7.3491   5.8254  ?    7.5598   8.0997   7.1233   8.3845   34.382   12.931   34.130   13.080 0.2525444 18.39334     ? 
1 1 1   24    8   24 o   43.903   8.7379   13.933   5.9328  ?    23.801   8.7282   5.4586   8.0888   55.767   12.023   32.040   12.683 23.72643 17.47576     ? 
1 1 1   24    8   25 o   20.903   6.8533  -5.7535   4.6362  ?   -0.9967   6.9348  -9.5974   6.2340   24.307   10.759   17.500   8.4920 6.806208 13.70660     ? 
1 1 1   24    8   26 o   61.898   8.3807   29.848   6.7117  ?    27.412   10.208   31.703   8.9077   58.221   13.356   65.574   10.128 -7.352787 16.76145     ? 
1 1 1   24    8   27 o   55.221   8.9996   24.753   6.4839  ?    24.239   9.9127   25.138   8.5720   53.969   13.677   56.473   11.701 -2.503292 17.99913     ? 
1 1 1   24    8   28 o   43.874   9.0201   16.077   6.1508  ?    7.9809   9.2454   22.506   8.2386   34.573   13.599   53.176   11.853 -18.60234 18.04014     ? 
1 1 1   24    8   29 o   17.416   5.9209 -10.2732   4.3556  ?  -20.4362   6.5740  -2.3212   5.8151   14.139   7.1469   20.693   9.4420 -6.554805 11.84184     ? 
1 1 1   24    8   30 o   39.958   9.8849   13.171   6.6806  ?    17.914   9.7788   9.0198   9.1483   44.999   14.361   34.918   13.587 10.08114 19.76970     ? 
1 1 1   24    8   31 o   33.281   9.5398   7.5947   6.6571  ?    6.0498   9.9922   8.8278   8.9267   32.321   13.587   34.241   13.395 -1.919685 19.07952     ? 
1 1 1   24    8   32 o   40.312   8.7688   15.293   6.7753  ?   -2.6712   11.786   24.160   8.2803   27.524   12.865   53.101   11.918 -25.57674 17.53751     ? 
1 1 1   24    9    0 o   18.365   11.524   1.3701   5.9076  ?    0.0000   0.0000   1.3701   5.9076   18.365   11.524   18.365   11.524 -0.000000 0.000000     ? 
1 1 1   24    9    1 o   60.044   7.2863   25.992   5.4768  ?    23.886   8.9381   27.257   6.9303   57.150   12.040   62.939   8.2094 -5.789055 14.57258     ? 
1 1 1   24    9    2 o   83.459   5.6568   47.978   6.3171  ?    45.922   9.1224   49.872   8.7562   81.652   8.3294   85.266   7.6562 -3.614067 11.31358     ? 
1 1 1   24    9    3 o   48.567   7.9552   17.668   5.0818  ?    13.985   7.7948   20.390   6.7019   43.725   12.601   53.408   9.7133 -9.682594 15.91035     ? 
1 1 1   24    9    4 o  151.703   4.9068  157.249   9.9812  ?   160.536   14.338  154.159   13.903  153.225   6.9765  150.181   6.9019 3.043686 9.813681     ? 
1 1 1   24    9    5 o   98.602   5.3797   66.917   7.0936  ?    64.029   10.289   69.533   9.7928   96.464   7.9525  100.741   7.2473 -4.277306 10.75944     ? 
1 1 1   24    9    6 o   70.622   6.1350   34.534   5.7914  ?    34.241   8.5259   34.786   7.8915   70.248   9.0486   70.997   8.2870 -0.7486954 12.26994     ? 
1 1 1   24    9    7 o  130.853   5.6231  118.050   9.8592  ?   115.842   14.182  120.114   13.715  129.576   8.1601  132.130   7.7390 -2.553467 11.24628     ? 
1 1 1   24    9    8 o   38.830   8.3982   9.9702   4.8842  ?    6.0977   6.3339   15.651   7.6712   31.662   11.518   45.997   12.225 -14.33434 16.79644     ? 
1 1 1   24    9    9 o   34.051   8.4965   7.4895   4.7785  ?    7.4581   6.2068   7.5352   7.4876   33.455   11.472   34.648   12.536 -1.192604 16.99302     ? 
1 1 1   24    9   10 o   55.336   8.5338   22.741   6.0238  ?    23.389   7.6723   21.699   9.7263   56.921   10.434   53.751   13.507 3.169727 17.06760     ? 
1 1 1   24    9   11 o   39.930   7.9183   11.317   4.8771  ?    4.2391   6.9964   18.008   6.8021   30.114   11.835   49.746   10.523 -19.63217 15.83665     ? 
1 1 1   24    9   12 o   46.657   8.0650   16.149   5.1559  ?    21.730   7.2977   10.586   7.2853   54.788   10.309   38.525   12.406 16.26320 16.13007     ? 
1 1 1   24    9   13 o   45.765   8.3876   15.602   5.1992  ?    14.523   7.4101   16.649   7.2967   44.170   12.135   47.359   11.583 -3.188835 16.77518     ? 
1 1 1   24    9   14 o  140.513   5.3932  136.251   10.136  ?   132.122   13.746  141.170   15.005  138.308   7.4097  142.719   7.8386 -4.411087 10.78647     ? 
1 1 1   24    9   15 o   91.741   6.2627   59.153   7.6811  ?    56.383   11.138   61.665   10.607   89.494   9.2788   93.988   8.4137 -4.494629 12.52542     ? 
1 1 1   24    9   16 o  117.569   7.1949  101.891   9.8587  ?    90.551   18.760  106.217   11.588  111.069   12.593  124.070   6.9632 -13.00003 14.38975     ? 
1 1 1   24    9   17 o   86.991   11.167   49.990   8.5339  ?    72.813   24.985   46.975   9.0800   91.936   20.754   82.046   8.2509 9.890045 22.33357     ? 
1 1 1   24    9   18 o   49.080   9.6714   17.981   6.1286  ?    19.189   11.748   17.529   7.1837   49.650   15.729   48.509   11.258 1.141731 19.34279     ? 
1 1 1   24    9   19 o   68.757   8.9535   37.591   7.6677  ?    25.162   11.942   46.309   10.001   56.413   15.366   81.101   9.1942 -24.68794 17.90703     ? 
1 1 1   24    9   20 o   60.012   8.3296   27.545   6.4573  ?    32.363   8.6533   21.490   9.6999   67.484   9.5599   52.540   13.643 14.94478 16.65923     ? 
1 1 1   24    9   21 o   69.786   8.7914   37.859   7.7107  ?    31.416   12.124   42.235   9.9915   62.763   14.666   76.809   9.6982 -14.04676 17.58288     ? 
1 1 1   24    9   22 o   54.041   9.8823   25.061   7.0177  ?    15.644   14.555   27.913   8.0102   45.646   17.296   62.437   9.5649 -16.79101 19.76468     ? 
1 1 1   24    9   23 f   27.691   8.5079   0.4359   5.8725  ?   -2.4526   9.3911   2.2906   7.5253   27.185   12.241   28.196   11.819 -1.010468 17.01586     ? 
1 1 1   24    9   24 o   22.245   6.8147  -7.6084   4.8488  ?  -25.4110   7.5139   5.0948   6.3472   14.801   7.4999   29.689   11.380 -14.88792 13.62942     ? 
1 1 1   24    9   25 o   32.544   7.8506   1.7157   5.3664  ?    16.998   8.1449 -10.0075   7.1337   46.125   12.743   18.963   9.1734 27.16230 15.70125     ? 
1 1 1   24    9   26 o   40.375   9.4219   13.251   5.9193  ?    11.983   9.2989   14.115   7.6751   38.976   13.987   41.775   12.627 -2.799885 18.84381     ? 
1 1 1   24    9   27 o   58.517   8.5571   28.518   6.6304  ?    38.463   9.0144   16.796   9.7868   72.430   9.2788   44.604   14.381 27.82666 17.11421     ? 
1 1 1   24    9   28 o   73.589   7.0773   40.712   6.9783  ?    41.744   10.145   39.784   9.6142   74.340   10.174   72.838   9.8407 1.502167 14.15466     ? 
1 1 1   24    9   29 o   44.224   9.5613   16.621   6.1630  ?    19.427   9.4107   14.515   8.1551   47.096   13.925   41.351   13.106 5.744896 19.12251     ? 
1 1 1   24    9   30 o   47.789   9.4743   20.229   6.4264  ?    16.402   10.018   22.906   8.3769   42.888   14.576   52.690   12.107 -9.801842 18.94851     ? 
1 1 1   24    9   31 o   30.493   8.7478   3.9883   5.8842  ?   -2.1458   7.6925   12.639   9.1352   23.390   10.742   37.596   13.809 -14.20573 17.49553     ? 
1 1 1   24   10    0 o   41.564   18.990   17.908   11.524  ?    0.0000   0.0000   17.908   11.524   41.564   18.990   41.564   18.990 -0.000000 0.000000     ? 
1 1 1   24   10    1 o  124.876   5.8830  107.708   9.8528  ?   106.380   13.965  109.025   13.903  124.078   8.3912  125.674   8.2478 -1.595505 11.76599     ? 
1 1 1   24   10    2 o   29.981   8.3732   3.9592   5.0452  ?    6.0534   6.4275   0.5978   8.1430   31.715   11.593   28.246   12.085 3.468489 16.74637     ? 
1 1 1   24   10    3 o   75.598   6.5582   39.198   6.6025  ?    34.323   8.7627   45.600   10.042   70.230   9.3023   80.966   9.2471 -10.73622 13.11647     ? 
1 1 1   24   10    4 o  130.085   5.0388  115.888   8.7871  ?   120.709   12.662  111.410   12.204  132.696   7.1140  127.473   7.1379 5.223106 10.07763     ? 
1 1 1   24   10    5 o   49.418   7.7522   17.645   4.9785  ?    19.875   7.5503   15.929   6.6219   52.147   11.133   46.688   10.791 5.459099 15.50445     ? 
1 1 1   24   10    6 o  113.261   5.2207   87.755   7.9067  ?    97.975   11.553   78.749   10.844  119.502   7.2075  107.019   7.5548 12.48359 10.44136     ? 
1 1 1   24   10    7 o   84.213   5.7594   49.373   6.4442  ?    44.433   9.4449   53.676   8.8148   80.038   8.7979   88.388   7.4352 -8.350632 11.51884     ? 
1 1 1   24   10    8 o   42.536   7.8640   13.198   4.8718  ?    6.4894   6.9317   19.747   6.8487   32.781   12.031   52.291   10.130 -19.50983 15.72792     ? 
1 1 1   24   10    9 o   38.385   7.8633   9.7491   4.8139  ?    17.500   6.9630   2.6524   6.6626   48.907   10.894   27.862   11.343 21.04535 15.72666     ? 
1 1 1   24   10   10 o   69.138   6.9111   32.907   6.3515  ?    28.543   8.3598   38.865   9.7687   63.815   9.7666   74.461   9.7810 -10.64539 13.82223     ? 
1 1 1   24   10   11 o  102.993   7.0430   77.644   9.2138  ?    62.907   14.696   87.189   11.827   93.690   11.694  112.297   7.8521 -18.60748 14.08601     ? 
1 1 1   24   10   12 o   57.372   8.7214   23.935   6.0527  ?    25.093   11.422   23.483   7.1373   56.866   14.823   57.878   9.1937 -1.012836 17.44277     ? 
1 1 1   24   10   13 o   31.077   8.7155   2.7907   4.8973  ?    9.7188   9.6810   0.4081   5.6773   38.512   14.205   23.643   10.102 14.86948 17.43093     ? 
1 1 1   24   10   14 o   43.083   9.1977   11.602   5.3079  ?    20.851   10.362   8.3123   6.1802   51.772   14.399   34.394   11.448 17.37802 18.39536     ? 
1 1 1   24   10   15 o   48.482   9.7129   18.013   5.9829  ?    16.777   12.638   18.370   6.7922   47.051   16.357   49.913   10.479 -2.862152 19.42583     ? 
1 1 1   24   10   16 o   92.100   6.3293   60.309   7.5059  ?    56.649   12.237   62.515   9.5034   89.197   10.228   95.003   7.4579 -5.806183 12.65866     ? 
1 1 1   24   10   17 f   66.239   6.8969   31.222   6.0362  ?    29.794   9.2268   32.290   7.9810   64.575   10.653   67.903   8.7629 -3.327797 13.79378     ? 
1 1 1   24   10   18 f   71.880   8.3490   39.656   7.1187  ?    33.338   12.401   42.761   8.6937   65.498   14.499   78.262   8.2819 -12.76366 16.69792     ? 
1 1 1   24   10   19 o   34.799   8.5463   8.0414   4.8903  ?    10.988   7.4744   5.8362   6.4665   38.603   12.577   30.996   11.574 7.606928 17.09250     ? 
1 1 1   24   10   20 o   26.807   8.1924  -0.2995   5.3338  ?   -2.8835   6.8513   3.6760   8.4981   22.803   10.344   30.812   12.707 -8.009117 16.38483     ? 
1 1 1   24   10   21 o   31.227   8.8004   4.9599   5.5326  ?    6.8896   6.7719   1.0862   9.5943   32.486   11.896   29.969   12.972 2.516884 17.60078     ? 
1 1 1   24   10   22 o   29.622   8.4336   3.7381   4.9794  ?    5.8791   8.2765   2.5234   6.2339   32.672   12.862   26.573   10.912 6.098984 16.86730     ? 
1 1 1   24   10   23 o   30.814   8.2922   5.2593   4.8623  ?    2.3827   6.7551   8.3521   7.0043   27.141   11.272   34.487   12.164 -7.345821 16.58436     ? 
1 1 1   24   10   24 f   38.745   8.8733   11.615   5.2678  ?    11.310   7.5500   11.905   7.3534   38.339   12.648   39.152   12.449 -0.8136787 17.74661     ? 
1 1 1   24   10   25 o   31.478   8.1182   5.7748   4.9607  ?   -0.5679   7.1744   11.585   6.8667   24.647   10.925   38.308   12.011 -13.66100 16.23634     ? 
1 1 1   24   10   26 o   40.198   8.7109   11.890   5.6208  ?    20.411   8.3648   4.8748   7.5895   50.247   12.470   30.149   12.166 20.09785 17.42181     ? 
1 1 1   24   10   27 o   24.141   7.6083  -1.2774   5.0287  ?   -3.8642   6.8462   1.7535   7.4105   21.556   9.9832   26.727   11.484 -5.171518 15.21658     ? 
1 1 1   24   10   28 o   40.418   9.6298   13.735   6.1930  ?    11.531   8.3801   16.387   9.1928   37.484   13.296   43.352   13.933 -5.868141 19.25953     ? 
1 1 1   24   10   29 o   26.013   8.0465   0.9119   5.3370  ?   -0.0845   7.3652   2.0136   7.7445   24.908   11.053   27.118   11.696 -2.210489 16.09295     ? 
1 1 1   24   10   30 o   31.283   8.9634   6.5806   5.8752  ?    5.3466   8.3958   7.7647   8.2243   30.156   12.549   32.410   12.802 -2.254005 17.92671     ? 
1 1 1   24   10   31 o   35.956   9.4273   11.278   6.1968  ?    15.008   8.8230   7.6473   8.7054   39.991   13.678   31.921   12.977 8.070374 18.85456     ? 
1 1 1   24   11    0 o  167.559   8.0942  192.305   18.095  ?   192.305   18.095   0.0000   0.0000  167.559   8.0942  167.559   8.0942 0.000000 0.000000     ? 
1 1 1   24   11    1 o  139.578   6.0624  133.011   10.720  ?   140.756   18.695  129.217   13.085  141.874   9.8240  137.282   7.1063 4.592712 12.12476     ? 
1 1 1   24   11    2 o   58.320   8.6994   25.214   6.5888  ?    27.366   9.1599   22.908   9.4844   61.232   11.577   55.408   12.988 5.824688 17.39870     ? 
1 1 1   24   11    3 o   60.068   9.4307   26.990   7.3516  ?    26.701   11.161   27.212   9.7708   59.422   14.197   60.713   12.417 -1.291405 18.86134     ? 
1 1 1   24   11    4 o   55.024   9.6770   22.840   7.0513  ?    22.240   10.945   23.265   9.2197   54.076   14.703   55.973   12.586 -1.896603 19.35391     ? 
1 1 1   24   11    5 o   32.582   8.9303   5.5439   5.4657  ?    3.7850   9.2232   6.4959   6.7855   32.532   13.306   32.632   11.914 -0.9969330E-01 17.86056     ? 
1 1 1   24   11    6 o  133.641   10.442  143.386   15.382  ?   107.029   29.654  156.770   17.992  117.115   18.877  150.167   8.9326 -33.05231 20.88408     ? 
1 1 1   24   11    7 o  106.661   11.068   88.649   12.570  ?    79.516   25.670   91.529   14.416   98.855   20.046  114.468   9.3895 -15.61243 22.13567     ? 
1 1 1   24   11    8 o   86.779   8.2778   56.448   8.3789  ?    49.105   15.050   59.747   10.087   80.654   14.442   92.903   8.0947 -12.24828 16.55561     ? 
1 1 1   24   11    9 o   76.786   8.4262   42.887   7.6435  ?    42.934   14.039   42.867   9.1124   75.127   14.457   78.444   8.6606 -3.317352 16.85236     ? 
1 1 1   24   11   10 o   25.970   6.1932   2.8046   3.5332  ?  -11.6433   6.6011   8.6054   4.1827   17.497   8.5456   34.443   8.9665 -16.94532 12.38649     ? 
1 1 1   24   11   11 o   38.031   8.5286   11.073   5.7729  ?   -6.3821   11.895   16.452   6.6027   28.880   13.298   47.182   10.682 -18.30143 17.05726     ? 
1 1 1   24   11   12 o  136.437   5.6500  130.687   10.014  ?   124.440   16.071  134.652   12.804  133.082   9.0032  139.793   6.8287 -6.710709 11.29999     ? 
1 1 1   24   11   13 o  131.908   5.6347  122.131   9.6843  ?   116.456   15.432  125.817   12.438  128.737   8.9369  135.079   6.8652 -6.341965 11.26941     ? 
1 1 1   24   11   14 o   72.311   6.8917   37.304   6.4053  ?    36.038   10.562   38.041   8.0559   70.745   11.131   73.877   8.1298 -3.131653 13.78343     ? 
1 1 1   24   11   15 o   67.531   7.3604   34.772   6.0598  ?    25.497   9.5449   41.035   7.8433   58.114   12.608   76.947   7.5994 -18.83314 14.72087     ? 
1 1 1   24   11   16 o   75.780   6.6378   41.447   6.5095  ?    35.924   10.202   45.239   8.4538   70.849   10.736   80.711   7.8090 -9.861320 13.27558     ? 
1 1 1   24   11   17 f   92.039   5.9768   59.120   7.2671  ?    60.591   11.346   58.098   9.4626   92.681   9.1274   91.397   7.7188 1.283539 11.95365     ? 
1 1 1   24   11   18 o  122.533   6.7690  111.274   10.151  ?    95.064   17.659  119.273   12.406  113.934   11.555  131.132   7.0531 -17.19811 13.53793     ? 
1 1 1   24   11   19 o  129.139   6.2583  119.157   10.739  ?   107.664   15.727  129.197   14.699  122.678   9.5578  135.601   8.0818 -12.92283 12.51670     ? 
1 1 1   24   11   20 o  113.171   6.2803   88.316   9.3107  ?    79.476   11.750  103.236   15.264  106.211   8.2476  120.131   9.4733 -13.92019 12.56051     ? 
1 1 1   24   11   21 o   56.158   9.1577   26.011   6.8435  ?    30.940   8.5845   17.418   11.335   65.615   9.7541   46.701   15.502 18.91407 18.31543     ? 
1 1 1   24   11   22 o   75.685   7.8618   42.799   7.6932  ?    49.244   10.807   36.178   10.954   82.645   9.7495   68.726   12.336 13.91917 15.72365     ? 
1 1 1   24   11   23 o   49.583   9.5616   19.882   6.7551  ?    26.326   9.6891   13.788   9.4227   57.521   12.879   41.646   14.136 15.87590 19.12318     ? 
1 1 1   24   11   24 o   34.927   8.9110   8.7055   5.6007  ?    12.573   7.6786   4.3085   8.1870   39.631   12.734   30.223   12.469 9.407972 17.82198     ? 
1 1 1   24   11   25 o   20.290   6.6286  -4.4888   4.3274  ?   -8.0820   6.0453  -0.7130   6.1971   17.674   8.5240   22.907   10.153 -5.232937 13.25713     ? 
1 1 1   24   11   26 o   63.619   7.6015   31.297   6.2762  ?    27.539   9.0256   34.816   8.7333   58.730   11.866   68.508   9.5041 -9.778900 15.20290     ? 
1 1 1   24   11   27 o   39.796   8.8738   12.370   5.5677  ?    19.392   8.4081   6.8865   7.4301   47.927   12.827   31.664   12.266 16.26362 17.74760     ? 
1 1 1   24   11   28 o   31.484   8.7537   6.5910   5.4142  ?    6.1933   7.9373   6.9371   7.4041   31.268   12.503   31.700   12.255 -0.4329643 17.50735     ? 
1 1 1   24   11   29 o   36.532   8.1968   9.6522   5.4912  ?   -0.5402   7.8227   19.553   7.7100   24.878   11.190   48.186   11.980 -23.30772 16.39362     ? 
1 1 1   24   11   30 o   54.866   8.4462   26.048   6.2047  ?    32.164   8.7136   19.756   8.8373   63.568   10.220   46.163   13.450 17.40442 16.89244     ? 
1 1 1   24   12    0 o  124.929   10.450  109.499   17.228  ?   109.499   17.228   0.0000   0.0000  124.929   10.450  124.929   10.450 0.000000 0.000000     ? 
1 1 1   24   12    1 o  109.857   6.7913   83.624   9.8458  ?    89.514   15.569   79.699   12.710  112.697   10.300  107.018   8.8546 5.679184 13.58265     ? 
1 1 1   24   12    2 o   73.603   8.7700   40.268   8.2672  ?    32.405   12.063   47.233   11.353   65.375   14.166   81.830   10.344 -16.45490 17.54005     ? 
1 1 1   24   12    3 f   17.839   5.9247  -6.0957   3.4968  ?   -1.7050   5.6636  -8.8007   4.4453   21.689   9.6554   13.988   6.8690 7.700824 11.84946     ? 
1 1 1   24   12    4 o   50.023   7.9830   18.381   5.1426  ?    18.862   8.1790   18.067   6.6135   50.245   12.248   49.801   10.243 0.4433479 15.96599     ? 
1 1 1   24   12    5 o   64.757   6.8375   30.701   5.5879  ?    23.977   8.3137   36.242   7.5469   57.120   11.252   72.395   7.7720 -15.27498 13.67491     ? 
1 1 1   24   12    6 o   47.820   8.0692   16.973   5.1025  ?    17.600   7.3427   16.387   7.0958   48.673   11.440   46.966   11.383 1.707096 16.13841     ? 
1 1 1   24   12    7 o   44.243   7.1903   11.350   4.8902  ?    27.595   8.0050   1.6772   6.1768   62.605   9.5330   25.882   10.767 36.72261 14.38053     ? 
1 1 1   24   12    8 o   40.040   7.9222   12.477   4.6390  ?    6.7021   7.6448   15.843   5.8364   33.453   12.567   46.627   9.6501 -13.17413 15.84433     ? 
1 1 1   24   12    9 o   47.352   8.2817   16.388   5.0949  ?    18.762   8.4066   15.009   6.4053   49.724   12.592   44.980   10.761 4.744076 16.56349     ? 
1 1 1   24   12   10 o   54.550   8.3267   20.317   5.7383  ?    30.856   9.9201   15.017   7.0347   64.365   11.930   44.736   11.620 19.62933 16.65340     ? 
1 1 1   24   12   11 o   99.421   7.4797   72.397   9.6715  ?    55.713   14.112   87.175   13.281   87.435   12.033  111.408   8.8878 -23.97374 14.95936     ? 
1 1 1   24   12   12 o   76.222   7.1601   41.497   7.2775  ?    43.418   9.9424   39.281   10.681   78.410   9.4535   74.034   10.756 4.376556 14.32022     ? 
1 1 1   24   12   13 o   65.167   7.9101   30.827   6.7697  ?    29.091   9.3333   32.754   9.8340   62.710   11.521   67.623   10.842 -4.912601 15.82012     ? 
1 1 1   24   12   14 o  122.631   6.3232  104.258   10.337  ?    91.970   13.791  120.017   15.618  114.459   8.9830  130.804   8.9016 -16.34502 12.64644     ? 
1 1 1   24   12   15 o   83.717   7.0271   49.508   7.8408  ?    42.406   10.689   57.779   11.536   77.061   10.342   90.373   9.5171 -13.31179 14.05428     ? 
1 1 1   24   12   16 o  122.114   6.2992  112.571   9.5175  ?    77.725   14.982  136.146   12.323  103.731   10.768  140.498   6.5394 -36.76680 12.59836     ? 
1 1 1   24   12   17 o   70.417   7.1157   35.572   6.4951  ?    36.012   10.630   35.309   8.2048   70.144   11.298   70.690   8.6534 -0.5461884 14.23147     ? 
1 1 1   24   12   18 o   84.225   6.7910   51.920   7.3238  ?    46.292   11.855   55.394   9.3135   79.543   11.112   88.908   7.8099 -9.365189 13.58191     ? 
1 1 1   24   12   19 o   24.005   7.5139  -0.9360   4.7122  ?   -3.0604   7.7349   0.3178   5.9421   24.199   10.983   23.811   10.258 0.3884926 15.02788     ? 
1 1 1   24   12   20 o   80.813   7.8830   44.849   7.3476  ?    88.879   12.102   19.144   9.2469  112.415   8.0263   49.212   13.570 63.20287 15.76599     ? 
1 1 1   24   12   21 o   45.477   8.8526   16.588   5.6001  ?    13.321   9.0482   18.616   7.1296   41.476   13.853   49.477   11.025 -8.000854 17.70523     ? 
1 1 1   24   12   22 o   52.083   9.1427   21.358   6.3606  ?    26.757   9.7107   17.301   8.4178   57.883   12.843   46.283   13.015 11.60005 18.28534     ? 
1 1 1   24   12   23 o   41.026   9.2885   13.635   5.7308  ?    13.657   8.9785   13.619   7.4444   40.925   13.799   41.128   12.437 -0.2026672 18.57693     ? 
1 1 1   24   12   24 o   43.846   7.6333   13.009   5.5011  ?    27.864   8.3145   1.4424   7.3364   61.152   10.137   26.540   11.415 34.61264 15.26653     ? 
1 1 1   24   12   25 o   28.760   8.1260   4.3440   4.8553  ?    1.5744   7.0002   6.9116   6.7400   26.011   11.168   31.509   11.807 -5.498091 16.25207     ? 
1 1 1   24   12   26 o   23.016   7.3497  -2.0073   4.8295  ?    0.9171   7.2564  -4.3327   6.4707   25.583   11.175   20.448   9.5496 5.134340 14.69947     ? 
1 1 1   24   12   27 o   30.900   8.0181   3.0492   5.2389  ?    14.453   7.8355  -6.1703   7.0451   41.423   12.805   20.377   9.6538 21.04614 16.03612     ? 
1 1 1   24   12   28 o   32.890   8.9853   7.8697   5.6975  ?    10.737   8.2586   5.2662   7.8703   35.940   13.141   29.840   12.258 6.100443 17.97055     ? 
1 1 1   24   12   29 o   38.988   8.6569   12.038   5.5533  ?    22.069   8.5367   4.6795   7.3118   49.748   12.738   28.228   11.726 21.52018 17.31375     ? 
1 1 1   24   13    0 o   92.147   9.0280   59.816   10.912  ?    0.0000   0.0000   59.816   10.912   92.147   9.0280   92.147   9.0280 -0.000000 0.000000     ? 
1 1 1   24   13    1 o  127.304   7.4696  117.852   12.409  ?   142.164   17.163   91.223   17.963  142.394   8.9863  112.215   11.934 30.17896 14.93917     ? 
1 1 1   24   13    2 o  105.074   10.333   84.342   12.504  ?    85.694   14.797   80.964   23.388  109.947   10.034  100.201   18.066 9.746048 20.66540     ? 
1 1 1   24   13    3 f  113.900   9.4991   95.460   13.096  ?    94.878   15.554   96.877   24.271  115.666   10.026  112.133   16.137 3.532822 18.99825     ? 
1 1 1   24   13    4 o   68.856   10.990   32.880   9.1327  ?    26.514   10.683   50.169   17.604   58.712   13.799   79.001   17.109 -20.28884 21.97979     ? 
1 1 1   24   13    5 o   54.274   8.9832   22.854   7.0524  ?    34.148   9.7086   10.237   10.262   69.172   10.464   39.376   14.605 29.79673 17.96647     ? 
1 1 1   24   13    6 o   39.374   9.2340   10.266   6.1033  ?    3.9886   8.4290   17.186   8.8490   31.355   12.760   47.392   13.351 -16.03705 18.46800     ? 
1 1 1   24   13    7 o  112.878   6.7746   90.867   10.041  ?    94.341   13.117   85.949   15.605  116.174   8.4178  109.582   10.617 6.592232 13.54920     ? 
1 1 1   24   13    8 o   77.420   6.8232   42.456   7.0797  ?    44.324   10.013   40.589   10.011   79.218   9.4236   75.622   9.8701 3.595741 13.64635     ? 
1 1 1   24   13    9 o   62.025   9.1735   30.030   7.2045  ?    33.059   9.0104   24.662   11.996   68.272   9.8396   55.778   15.485 12.49438 18.34708     ? 
1 1 1   24   13   10 o   85.597   7.2745   50.668   8.1720  ?    45.293   10.345   59.590   13.328   80.039   9.6359   91.154   10.901 -11.11465 14.54908     ? 
1 1 1   24   13   11 o   72.157   7.9583   36.089   7.5405  ?    30.894   9.5461   44.708   12.296   65.686   10.835   78.627   11.659 -12.94021 15.91660     ? 
1 1 1   24   13   12 o   41.805   10.433   12.430   6.5934  ?    13.265   7.3831   9.1431   14.653   42.082   12.303   41.528   16.853 0.5545006 20.86606     ? 
1 1 1   24   13   13 o   27.494   8.1964   0.0421   5.0147  ?   -2.9206   6.1586   5.8715   8.6387   21.575   9.7949   33.413   13.145 -11.83766 16.39283     ? 
1 1 1   24   13   14 o   37.952   8.0313   8.9837   4.7115  ?    17.805   7.5876   3.4479   6.0108   48.455   11.787   27.449   10.912 21.00587 16.06257     ? 
1 1 1   24   13   15 o   88.425   6.0265   54.774   7.0364  ?    57.276   11.051   53.069   9.1252   89.765   9.1786   87.086   7.8121 2.679344 12.05304     ? 
1 1 1   24   13   16 f   71.530   6.7867   36.881   6.4381  ?    31.146   9.1553   42.492   9.0552   65.591   10.407   77.469   8.7146 -11.87776 13.57349     ? 
1 1 1   24   13   17 f   43.223   8.6987   14.130   5.4048  ?    18.608   7.8953   10.181   7.4144   49.194   12.059   37.251   12.540 11.94211 17.39739     ? 
1 1 1   24   13   18 o  100.219   5.9558   70.928   8.0032  ?    70.129   11.148   71.778   11.496   99.689   8.3374  100.750   8.5072 -1.061790 11.91154     ? 
1 1 1   24   13   19 o   66.000   7.1826   33.175   5.8940  ?    24.363   8.8459   40.210   7.9040   56.328   12.071   75.672   7.7873 -19.34354 14.36518     ? 
1 1 1   24   13   20 o   46.145   9.2849   17.065   5.9836  ?    16.001   9.4633   17.774   7.7234   44.607   14.116   47.684   12.066 -3.076565 18.56988     ? 
1 1 1   24   13   21 o   30.825   8.5638   5.6910   4.9914  ?    4.1126   9.0076   6.3904   5.9962   31.015   12.960   30.634   11.198 0.3806648 17.12757     ? 
1 1 1   24   13   22 o   27.347   7.1709  -0.7187   4.3547  ?    11.670   6.8019  -9.3232   5.6687   38.410   11.940   16.284   7.9454 22.12647 14.34179     ? 
1 1 1   24   13   23 o   92.158   6.4640   60.740   7.8972  ?    73.393   12.311   51.893   10.294  100.101   9.1695   84.215   9.1133 15.88570 12.92795     ? 
1 1 1   24   13   24 o   46.727   8.7275   18.004   5.6183  ?    21.398   7.9940   14.691   7.8979   51.455   11.830   41.998   12.835 9.456738 17.45510     ? 
1 1 1   24   13   25 o   35.879   8.8443   10.332   5.2216  ?    10.316   7.6221   10.346   7.1677   35.883   12.686   35.875   12.327 0.7930756E-02 17.68860     ? 
1 1 1   24   13   26 o   35.351   8.9177   9.9317   5.3466  ?    9.1247   7.9285   10.605   7.2406   34.485   12.828   36.217   12.391 -1.731991 17.83546     ? 
1 1 1   24   13   27 o   46.423   9.7325   19.629   6.4853  ?    18.350   10.298   20.469   8.3488   44.182   14.779   48.664   12.667 -4.482246 19.46508     ? 
1 1 1   24   13   28 o   34.172   9.1777   9.7667   5.8411  ?    12.072   8.4665   7.6727   8.0689   36.636   13.319   31.708   12.630 4.928507 18.35534     ? 
1 1 1   24   14    0 o   27.819   15.687   7.7317   8.9363  ?    7.7317   8.9363   0.0000   0.0000   27.819   15.687   27.819   15.687 0.000000 0.000000     ? 
1 1 1   24   14    1 o   32.108   9.4023   1.4591   6.9207  ?   -4.6685   9.2863   9.1140   10.379   25.950   11.875   38.266   14.580 -12.31616 18.80457     ? 
1 1 1   24   14    2 o   43.953   10.583   14.326   6.1644  ?    0.0000   0.0000   14.326   6.1644  ?   ?    43.953   10.583      ?      ?     ? 
1 1 1   24   14    3 o   34.885   8.4140   8.2235   5.1687  ?    1.3274   8.3450   12.516   6.5837   28.814   12.278   40.956   11.508 -12.14254 16.82799     ? 
1 1 1   24   14    4 o   73.876   6.9455   36.117   6.6097  ?    48.769   11.481   29.845   8.0836   82.681   10.353   65.071   9.2619 17.60993 13.89106     ? 
1 1 1   24   14    5 o   49.768   8.9421   19.334   6.4918  ?    8.9993   9.5298   28.282   8.8675   37.548   14.045   61.987   11.072 -24.43833 17.88425     ? 
1 1 1   24   14    6 o   69.423   6.8677   33.803   6.3542  ?    36.728   9.6689   31.580   8.4304   71.925   10.022   66.920   9.3921 5.004974 13.73532     ? 
1 1 1   24   14    7 o   77.937   6.3281   42.709   6.5831  ?    37.898   9.2749   47.593   9.3452   73.313   9.4320   82.561   8.4389 -9.248009 12.65613     ? 
1 1 1   24   14    8 f   56.315   7.0320   22.331   5.1433  ?    28.031   7.8689   18.079   6.7959   63.096   9.2980   49.533   10.552 13.56343 14.06400     ? 
1 1 1   24   14    9 o   74.494   6.3509   39.003   6.2178  ?    38.808   9.7886   39.135   8.0507   73.991   9.8632   74.996   8.0033 -1.004883 12.70174     ? 
1 1 1   24   14   10 o   60.291   7.0037   27.449   5.2378  ?    20.305   8.0703   32.648   6.8848   51.963   11.843   68.620   7.4803 -16.65739 14.00735     ? 
1 1 1   24   14   11 o   28.808   7.3372   1.9833   4.0608  ?    11.099   6.6738  -3.3757   5.1170   38.648   11.796   18.967   8.7295 19.68161 14.67444     ? 
1 1 1   24   14   12 o  102.144   5.4191   72.578   7.3840  ?    74.878   11.100   70.753   9.8897  103.411   8.0026  100.876   7.3092 2.535217 10.83817     ? 
1 1 1   24   14   13 o   67.739   6.3875   32.702   5.7446  ?    31.599   8.6620   33.569   7.6755   66.417   9.7233   69.062   8.2860 -2.644623 12.77499     ? 
1 1 1   24   14   14 o   59.239   8.0939   26.464   6.2556  ?    22.476   9.0739   30.075   8.6358   53.829   12.762   64.650   9.9589 -10.82095 16.18777     ? 
1 1 1   24   14   15 o   57.984   8.4187   25.939   6.4128  ?    19.021   9.3130   32.177   8.8434   49.075   13.651   66.892   9.8565 -17.81661 16.83742     ? 
1 1 1   24   14   16 f   63.879   8.2958   30.947   6.8693  ?    36.166   9.5590   25.374   9.8781   70.791   10.067   56.966   13.188 13.82476 16.59159     ? 
1 1 1   24   14   17 o   58.914   7.9035   25.996   6.0791  ?    21.360   8.5614   30.710   8.6333   52.546   12.355   65.283   9.8594 -12.73708 15.80691     ? 
1 1 1   24   14   18 o   25.944   7.7200   1.0612   4.4599  ?    4.4054   7.3580  -0.8810   5.6075   29.935   12.014   21.952   9.6979 7.982702 15.44004     ? 
1 1 1   24   14   19 o   20.856   6.8416  -5.3347   4.5176  ?   -0.7000   7.0987  -8.4896   5.8567   24.563   10.878   17.149   8.3000 7.413860 13.68313     ? 
1 1 1   24   14   20 o   51.320   8.8442   21.917   6.2084  ?    15.112   9.1769   27.660   8.4307   42.728   13.937   59.913   10.892 -17.18567 17.68840     ? 
1 1 1   24   14   21 o   34.490   9.5826   7.7757   6.5268  ?    6.0173   9.3405   9.4535   9.1239   32.865   13.410   36.114   13.692 -3.249260 19.16512     ? 
1 1 1   24   14   22 o   28.362   8.3006   3.5228   5.1683  ?    4.4283   7.2135   2.5678   7.4084   29.168   11.829   27.556   11.648 1.611921 16.60114     ? 
1 1 1   24   14   23 o   47.685   8.8121   17.465   6.0273  ?    29.925   9.5701   9.2731   7.7596   60.648   12.187   34.721   12.731 25.92683 17.62424     ? 
1 1 1   24   14   24 o   33.110   8.8636   7.5078   5.2757  ?    10.866   8.6389   5.5103   6.6623   36.736   13.439   29.484   11.561 7.251614 17.72728     ? 
1 1 1   24   14   25 o   46.015   9.4930   18.666   6.3098  ?    20.900   8.2837   15.577   9.7388   50.015   12.408   42.015   14.371 7.999657 18.98603     ? 
1 1 1   24   14   26 o   37.228   8.8797   11.476   6.0835  ?    18.761   8.1056   2.0777   9.2058   46.294   12.680   28.162   12.434 18.13220 17.75949     ? 
1 1 1   24   14   27 o   24.340   7.6543  -1.3910   5.2678  ?   -7.1171   7.2012   5.2002   7.7260   19.664   9.4373   29.017   12.054 -9.353201 15.30864     ? 
1 1 1   24   15    0 o   24.707   13.347   6.1946   6.1650  ?    6.1946   6.1650   0.0000   0.0000   24.707   13.347   24.707   13.347 0.000000 0.000000     ? 
1 1 1   24   15    1 o   38.641   7.9403   10.742   4.6572  ?    15.942   6.5828   5.5305   6.5898   46.375   10.786   30.906   11.656 15.46944 15.88067     ? 
1 1 1   24   15    2 o   79.067   8.0741   44.291   6.9974  ?    47.941   14.612   43.205   7.9708   79.156   14.288   78.977   7.5245 0.1795273 16.14823     ? 
1 1 1   24   15    3 o   30.381   8.8850   1.8862   4.7114  ?    8.1879   11.041   0.4834   5.2095   37.961   14.884   22.801   9.7079 15.16069 17.77000     ? 
1 1 1   24   15    4 o   91.598   6.3647   59.009   7.3991  ?    58.726   12.642   59.156   9.1255   90.739   10.387   92.457   7.3586 -1.717987 12.72942     ? 
1 1 1   24   15    5 o   27.587   7.6383   3.6031   4.1860  ?    0.9620   6.5787   5.3998   5.4262   25.748   10.935   29.426   10.668 -3.677877 15.27666     ? 
1 1 1   24   15    6 o   51.778   7.6634   19.466   5.0643  ?    22.101   8.0963   17.772   6.4909   54.401   11.458   49.155   10.180 5.246006 15.32671     ? 
1 1 1   24   15    7 o   71.357   6.6954   36.195   6.3889  ?    38.611   8.9409   33.675   9.1328   73.979   9.0104   68.736   9.9059 5.243225 13.39086     ? 
1 1 1   24   15    8 o   75.593   6.5401   40.512   6.6311  ?    40.330   9.3457   40.698   9.4101   75.427   9.2377   75.760   9.2605 -0.3330688 13.08016     ? 
1 1 1   24   15    9 o   44.647   7.9851   15.635   4.7850  ?    11.991   7.8064   17.829   6.0562   39.964   12.839   49.330   9.4976 -9.366104 15.97015     ? 
1 1 1   24   15   10 o   71.705   6.8906   35.672   6.2587  ?    40.514   11.058   33.390   7.5916   74.505   11.066   68.905   8.2141 5.600166 13.78115     ? 
1 1 1   24   15   11 o   46.144   8.6256   16.494   5.1929  ?    15.485   9.3245   16.948   6.2521   44.529   14.002   47.759   10.077 -3.230175 17.25113     ? 
1 1 1   24   15   12 o   33.302   8.4744   6.2636   4.5296  ?    11.482   8.3651   4.0986   5.3878   39.291   13.319   27.314   10.481 11.97741 16.94883     ? 
1 1 1   24   15   13 o   64.604   8.0485   32.167   6.1745  ?    28.165   10.974   34.020   7.4687   59.630   13.967   69.578   8.0029 -9.948277 16.09690     ? 
1 1 1   24   15   14 o   91.255   6.0248   58.876   7.2133  ?    58.978   11.428   58.809   9.3000   90.819   9.3813   91.691   7.5620 -0.8721161 12.04957     ? 
1 1 1   24   15   15 o   57.509   8.0317   25.139   6.0138  ?    21.491   8.9379   28.156   8.1291   52.451   12.814   62.567   9.6867 -10.11582 16.06332     ? 
1 1 1   24   15   16 o  103.893   5.7946   77.044   7.9492  ?    72.469   12.118   80.500   10.532  100.609   8.9797  107.177   7.3263 -6.567635 11.58920     ? 
1 1 1   24   15   17 o   54.719   7.7522   23.046   5.5421  ?    19.700   8.1799   25.885   7.5352   49.807   12.314   59.631   9.4210 -9.824265 15.50449     ? 
1 1 1   24   15   18 o   35.381   8.6319   9.2974   5.0338  ?    11.960   7.3410   6.9345   6.9159   38.818   12.448   31.943   11.962 6.875378 17.26383     ? 
1 1 1   24   15   19 o   24.665   7.4955  -2.0973   4.8781  ?    5.8499   7.2281  -8.7447   6.6106   30.874   12.060   18.456   8.9046 12.41729 14.99092     ? 
1 1 1   24   15   20 o   56.209   8.1350   23.899   5.8227  ?    30.392   9.4333   19.903   7.4008   62.110   11.754   50.308   11.250 11.80166 16.26999     ? 
1 1 1   24   15   21 o   30.641   8.3339   6.2421   4.8052  ?    5.0274   7.6689   7.0272   6.1656   30.050   12.193   31.233   11.364 -1.183270 16.66777     ? 
1 1 1   24   15   22 o   54.280   9.3442   24.933   6.6613  ?    25.411   10.438   24.605   8.6525   53.761   14.246   54.800   12.095 -1.038914 18.68831     ? 
1 1 1   24   15   23 o   35.457   8.5440   6.5763   5.7429  ?    19.465   8.8690  -2.7294   7.5362   47.632   13.347   23.281   10.670 24.35112 17.08804     ? 
1 1 1   24   15   24 f   57.167   8.5111   26.381   6.8169  ?    45.331   10.335   11.787   9.0695   76.883   10.022   37.451   13.759 39.43132 17.02212     ? 
1 1 1   24   15   25 o   23.569   7.4829  -1.9662   5.2434  ?    3.6411   7.1496  -8.4921   7.7131   27.218   11.470   19.921   9.6130 7.297182 14.96584     ? 
1 1 1   24   16    0 o   28.111   13.731   8.2722   6.1148  ?    8.2722   6.1148   0.0000   0.0000   28.111   13.731   28.111   13.731 0.000000 0.000000     ? 
1 1 1   24   16    1 o   89.393   6.0225   56.321   7.2049  ?    52.003   10.164   60.684   10.215   85.784   8.8331   93.001   8.1890 -7.217163 12.04506     ? 
1 1 1   24   16    2 o   35.320   8.7720   8.5910   5.0390  ?    9.0659   8.2084   8.3038   6.3834   36.371   13.131   34.270   11.635 2.101006 17.54392     ? 
1 1 1   24   16    3 o   24.889   7.1490   1.8123   3.9720  ?   -3.7762   6.7305   4.7987   4.9201   21.966   10.073   27.813   10.147 -5.846445 14.29792     ? 
1 1 1   24   16    4 o   51.055   8.5236   15.691   6.4053  ?    36.787   11.021   4.9316   7.8711   70.753   11.613   31.356   12.480 39.39697 17.04729     ? 
1 1 1   24   16    5 o   49.389   9.0896   18.094   5.6368  ?    21.029   10.639   16.948   6.6463   51.237   14.709   47.541   10.683 3.696167 18.17914     ? 
1 1 1   24   16    6 o   47.273   8.4079   19.366   5.5365  ?    7.7190   10.782   23.537   6.4520   36.746   14.612   57.800   8.3222 -21.05491 16.81584     ? 
1 1 1   24   16    7 o   40.735   8.4902   12.162   4.9389  ?    15.902   7.7183   9.5697   6.4270   45.402   12.348   36.067   11.656 9.334908 16.98046     ? 
1 1 1   24   16    8 o   65.293   7.3970   31.349   6.2957  ?    28.422   9.0172   34.133   8.7941   61.507   11.348   69.079   9.4912 -7.571598 14.79395     ? 
1 1 1   24   16    9 o   29.109   8.0517   4.3360   4.6287  ?    2.3133   6.7933   6.0887   6.3237   27.191   11.300   31.027   11.473 -3.835850 16.10343     ? 
1 1 1   24   16   10 o   34.908   7.3278   8.8360   4.3982  ?   -0.1965   6.9624   14.834   5.6735   25.098   10.955   44.719   9.7351 -19.62052 14.65562     ? 
1 1 1   24   16   11 o   31.980   8.1424   6.8489   4.4813  ?    4.9945   7.1425   8.0528   5.7549   30.512   11.969   33.448   11.043 -2.935820 16.28477     ? 
1 1 1   24   16   12 o   43.527   11.969   13.066   10.208  ?    17.763   14.364   8.2724   14.510   47.271   17.323   39.784   16.522 7.486897 23.93896     ? 
1 1 1   24   16   13 f   40.875   7.5862   13.347   4.3638  ?    8.1756   7.0204   16.603   5.5707   34.203   12.166   47.547   9.0658 -13.34407 15.17243     ? 
1 1 1   24   16   14 o   27.275   7.7866   3.3087   4.4383  ?    1.0906   6.9760   4.8172   5.7529   26.047   11.165   28.503   10.856 -2.455677 15.57320     ? 
1 1 1   24   16   15 o   25.916   7.4649   2.9723   3.9826  ?    0.8428   7.0649   3.9642   4.8218   25.772   11.143   26.060   9.9358 -0.2879868 14.92970     ? 
1 1 1   24   16   16 o   38.300   8.7311   11.154   4.9894  ?    14.048   8.1333   9.4079   6.3179   41.560   13.079   35.041   11.571 6.519032 17.46222     ? 
1 1 1   24   16   17 o   29.393   8.2518   4.6361   4.4236  ?    5.9625   8.5410   4.1498   5.1712   32.143   12.929   26.643   10.258 5.499748 16.50368     ? 
1 1 1   24   16   18 o   46.761   9.1476   16.629   5.4946  ?    21.948   10.344   14.539   6.4853   50.602   14.497   42.920   11.161 7.681732 18.29517     ? 
1 1 1   24   16   19 o   62.031   8.4170   29.167   6.3353  ?    34.410   11.653   26.968   7.5483   63.732   14.013   60.330   9.3282 3.401920 16.83398     ? 
1 1 1   24   16   20 o   34.229   9.3188   7.9786   5.7647  ?    11.727   9.9583   6.0896   7.0696   37.951   14.324   30.507   11.924 7.444378 18.63770     ? 
1 1 1   24   16   21 o   40.137   8.7937   13.440   6.1024  ?    2.9435   9.4702   20.893   7.9800   29.781   12.889   50.493   11.966 -20.71160 17.58733     ? 
1 1 1   24   16   22 o   53.634   8.9794   25.661   6.8065  ?    15.027   10.524   33.308   8.9242   41.204   14.869   66.065   10.071 -24.86146 17.95875     ? 
1 1 1   24   16   23 o   38.333   9.1960   13.478   5.7292  ?    6.6164   12.375   15.350   6.4637   33.650   14.649   43.015   11.121 -9.364864 18.39207     ? 
1 1 1   24   16   24 o   38.403   9.0779   9.9812   5.9860  ?    24.614   10.061   1.9617   7.4479   50.911   14.198   25.896   11.316 25.01490 18.15586     ? 
1 1 1   24   17    0 o   15.161   10.192  -2.0303   5.8905  ?    0.0000   0.0000  -2.0303   5.8905   15.161   10.192   15.161   10.192 -0.000000 0.000000     ? 
1 1 1   24   17    1 o   55.368   7.8894   22.807   5.7478  ?    30.005   8.3828   16.420   7.8962   64.682   9.6624   46.054   12.474 18.62710 15.77878     ? 
1 1 1   24   17    2 o   57.431   6.9453   23.334   5.1739  ?    28.663   8.1466   19.732   6.6981   63.241   9.6039   51.620   10.035 11.62132 13.89053     ? 
1 1 1   24   17    3 o   53.982   8.4129   20.931   5.6455  ?    26.901   9.9769   18.120   6.8472   58.839   12.989   49.124   10.695 9.715218 16.82574     ? 
1 1 1   24   17    4 o   93.443   5.9763   60.947   7.4335  ?    67.730   11.403   55.934   9.8026   97.772   8.6952   89.114   8.2011 8.657394 11.95258     ? 
1 1 1   24   17    5 o   32.619   8.0342   7.3439   4.4695  ?    3.8819   7.0393   9.6822   5.7852   29.165   11.735   36.073   10.976 -6.907986 16.06830     ? 
1 1 1   24   17    6 f   46.991   10.000   19.907   7.3341  ?   -0.7294   17.561   24.267   8.0718   37.098   16.719   56.884   10.977 -19.78625 20.00055     ? 
1 1 1   24   17    7 o  102.025   7.7941   73.937   10.433  ?    87.454   17.034   65.822   13.198  108.738   11.679   95.313   10.324 13.42539 15.58823     ? 
1 1 1   24   17    8 o   64.957   7.7404   31.330   6.4265  ?    30.694   10.123   31.759   8.3174   63.266   12.373   66.648   9.3041 -3.382015 15.48082     ? 
1 1 1   24   17    9 o   89.584   6.3549   58.351   7.4063  ?    51.382   11.503   63.286   9.6795   84.159   10.190   95.009   7.5956 -10.84947 12.70972     ? 
1 1 1   24   17   10 o   33.669   8.6890   7.3263   5.3445  ?    3.0983   7.8257   11.022   7.3164   29.196   12.130   38.143   12.444 -8.947334 17.37804     ? 
1 1 1   24   17   11 o   29.574   7.5863   4.9459   3.8254  ?    8.9691   6.4124   2.7230   4.7665   34.792   11.662   24.356   9.7058 10.43607 15.17265     ? 
1 1 1   24   17   12 o   82.459   6.5449   48.797   7.1514  ?    53.742   11.186   45.380   9.3001   85.597   9.7434   79.321   8.7412 6.275047 13.08979     ? 
1 1 1   24   17   13 o   48.278   7.8713   19.582   5.1590  ?    11.491   8.4118   24.460   6.5316   38.275   13.342   58.281   8.3554 -20.00669 15.74261     ? 
1 1 1   24   17   14 o   12.969   4.4637  -4.0997   2.1473  ?  -11.2604   4.9290  -2.4224   2.3855   13.827   6.8699   12.111   5.7011 1.715980 8.927394     ? 
1 1 1   24   17   15 o   37.567   8.5851   10.364   4.9463  ?    15.262   7.8606   7.1541   6.3643   43.313   12.704   31.821   11.551 11.49191 17.17014     ? 
1 1 1   24   17   16 o   43.395   7.4177   16.123   4.7811  ?    5.7235   7.8418   22.276   6.0320   31.160   12.439   55.629   8.0842 -24.46809 14.83540     ? 
1 1 1   24   17   17 o   46.795   8.2036   17.513   5.0068  ?    18.280   8.2066   17.058   6.3192   46.849   12.729   46.740   10.353 0.1098251 16.40713     ? 
1 1 1   24   17   18 o   36.485   7.8769   11.200   4.5258  ?    5.2914   7.7083   14.308   5.5908   30.166   12.230   42.803   9.9303 -12.63678 15.75386     ? 
1 1 1   24   17   19 o   52.661   7.8152   23.858   5.3279  ?    14.641   8.5720   29.660   6.8011   41.398   13.468   63.925   7.9321 -22.52702 15.63049     ? 
1 1 1   24   17   20 o   34.811   8.5995   8.3426   4.8088  ?    14.498   8.3263   5.2616   5.8905   41.171   13.263   28.451   10.949 12.72015 17.19891     ? 
1 1 1   24   17   21 o   45.454   8.5349   16.617   5.2440  ?    23.074   8.5118   12.666   6.6575   52.101   12.366   38.807   11.767 13.29464 17.06974     ? 
1 1 1   24   17   22 o   39.280   9.3012   13.836   5.7791  ?    16.497   8.5899   11.636   7.8113   42.225   13.458   36.336   12.843 5.889046 18.60245     ? 
1 1 1   24   18    0 o   44.640   13.197   17.128   6.8711  ?    17.128   6.8711   0.0000   0.0000   44.640   13.197   44.640   13.197 0.000000 0.000000     ? 
1 1 1   24   18    1 o   30.477   8.0632   5.7284   4.4630  ?    6.8014   6.2940   4.6434   6.3293   31.864   11.499   29.091   11.307 2.773628 16.12646     ? 
1 1 1   24   18    2 o   64.349   6.7123   30.256   5.5929  ?    25.687   7.9564   34.718   7.8634   58.685   10.493   70.013   8.3735 -11.32772 13.42467     ? 
1 1 1   24   18    3 o   89.125   5.8398   55.514   6.7120  ?    58.847   11.257   53.676   8.3606   90.569   9.2669   87.682   7.1089 2.886925 11.67950     ? 
1 1 1   24   18    4 o   58.222   8.0920   25.511   6.0571  ?    28.805   9.2272   23.016   8.0293   61.459   11.619   54.985   11.266 6.474789 16.18392     ? 
1 1 1   24   18    5 o   77.591   6.5335   43.474   6.7331  ?    50.380   9.5730   36.714   9.4719   84.127   8.4837   71.054   9.9385 13.07279 13.06706     ? 
1 1 1   24   18    6 o   79.989   5.9709   45.340   6.3627  ?    48.215   9.6781   43.152   8.4439   82.002   8.7992   77.976   8.0735 4.025597 11.94184     ? 
1 1 1   24   18    7 o   36.407   8.3388   9.7556   4.5518  ?    12.069   7.3904   8.3414   5.7777   39.287   12.479   33.527   11.065 5.760029 16.67768     ? 
1 1 1   24   18    8 o   50.353   8.7017   20.271   5.4348  ?    19.648   10.269   20.514   6.4056   48.301   14.607   52.404   9.4613 -4.102474 17.40347     ? 
1 1 1   24   18    9 o   33.878   7.0883   9.2863   4.5111  ?   -7.9477   9.1064   14.891   5.1930   23.132   10.964   44.623   8.9871 -21.49133 14.17654     ? 
1 1 1   24   18   10 o   23.867   6.8166   2.5492   3.3524  ?   -0.4255   6.0473   3.8689   4.0280   22.896   10.095   24.839   9.1626 -1.943150 13.63321     ? 
1 1 1   24   18   11 o   47.636   8.2264   17.856   5.2095  ?    20.375   7.7148   15.745   7.0629   50.791   11.581   44.481   11.686 6.309696 16.45287     ? 
1 1 1   24   18   12 o   31.338   8.2406   6.7027   4.6061  ?    6.4709   6.9975   6.8799   6.1186   31.393   11.969   31.282   11.330 0.1107235 16.48121     ? 
1 1 1   24   18   13 o   19.444   6.2545  -3.3735   3.3050  ?    1.4371   5.9757  -5.4935   3.9670   24.495   10.413   14.392   6.9322 10.10263 12.50908     ? 
1 1 1   24   18   14 o   84.046   5.9943   52.681   6.5142  ?    44.891   10.116   58.201   8.5147   77.554   9.7244   90.538   7.0116 -12.98427 11.98858     ? 
1 1 1   24   18   15 o   45.656   7.8365   17.911   4.9060  ?    11.148   8.3704   21.450   6.0551   37.119   13.276   54.192   8.3303 -17.07235 15.67295     ? 
1 1 1   24   18   16 o   52.071   7.6689   20.723   5.1000  ?    26.224   8.2127   17.271   6.5065   57.478   11.054   46.663   10.633 10.81508 15.33771     ? 
1 1 1   24   18   17 o   32.903   8.0523   8.4018   4.2947  ?    6.8367   7.3250   9.2217   5.3016   31.550   12.191   34.255   10.523 -2.705517 16.10468     ? 
1 1 1   24   18   18 o   22.009   6.8756  -0.0354   3.8780  ?   -2.8152   6.8953   1.2506   4.6900   22.125   10.165   21.893   9.2616 0.2314320 13.75116     ? 
1 1 1   24   18   19 o   30.074   8.1528   5.8246   4.4294  ?    9.3994   7.5797   3.9708   5.4584   34.087   12.570   26.061   10.386 8.026237 16.30562     ? 
1 1 1   24   18   20 o   27.788   8.0928   4.2225   4.4754  ?    6.4373   8.3760   3.3376   5.2945   30.739   12.639   24.837   10.111 5.901529 16.18564     ? 
1 1 1   24   19    0 o   59.859   10.643   27.375   7.7395  ?    0.0000   0.0000   27.375   7.7395   59.859   10.643   59.859   10.643 -0.000000 0.000000     ? 
1 1 1   24   19    1 o   66.263   6.6563   31.730   5.8679  ?    36.378   9.0231   28.325   7.7244   70.308   9.5681   62.217   9.2562 8.091331 13.31259     ? 
1 1 1   24   19    2 o   34.295   8.0329   8.6398   4.5342  ?    4.6966   6.4530   12.485   6.3724   28.791   11.350   39.800   11.371 -11.00909 16.06576     ? 
1 1 1   24   19    3 o   34.360   8.3730   8.7006   4.5340  ?    9.6800   7.6272   8.1654   5.6383   35.750   12.685   32.971   10.933 2.779449 16.74592     ? 
1 1 1   24   19    4 o   71.041   6.4440   34.673   5.9358  ?    46.421   10.101   28.477   7.3362   79.441   9.4796   62.641   8.7315 16.79983 12.88803     ? 
1 1 1   24   19    5 o   72.930   6.1655   38.412   5.9952  ?    40.210   9.0556   37.008   7.9994   74.198   9.0991   71.663   8.3222 2.534828 12.33097     ? 
1 1 1   24   19    6 o   73.517   6.7362   41.757   6.0917  ?    30.580   9.2401   50.350   8.1016   62.674   11.412   84.360   7.1600 -21.68631 13.47231     ? 
1 1 1   24   19    7 o   45.239   7.7150   16.709   4.9012  ?    9.9548   7.6188   21.478   6.4017   36.093   12.691   54.386   8.7757 -18.29264 15.42993     ? 
1 1 1   24   19    8 o  106.455   5.3968   80.638   7.6681  ?    82.625   11.474   79.035   10.308  107.352   7.9683  105.558   7.2807 1.793671 10.79364     ? 
1 1 1   24   19    9 o   45.964   8.8680   16.453   5.2221  ?    19.279   9.8492   15.348   6.1591   47.508   14.292   44.421   10.503 3.086815 17.73590     ? 
1 1 1   24   19   10 o   54.328   8.8947   23.555   5.7491  ?    24.358   11.640   23.295   6.6117   52.173   15.502   56.482   8.7272 -4.308990 17.78942     ? 
1 1 1   24   19   11 f   38.274   6.1122   12.915   4.0066  ?   -2.9758   6.9228   20.918   4.9130   22.213   10.198   54.335   6.7413 -32.12157 12.22443     ? 
1 1 1   24   19   12 o   39.386   8.5688   12.088   5.1731  ?    18.266   7.8307   7.3050   6.8907   46.912   12.296   31.860   11.938 15.05252 17.13757     ? 
1 1 1   24   19   13 o   55.420   7.8751   24.051   5.7390  ?    31.573   8.5147   17.790   7.7688   64.626   9.8229   46.214   12.312 18.41163 15.75017     ? 
1 1 1   24   19   14 o   36.339   8.1852   10.647   4.4157  ?    9.8797   7.5062   11.053   5.4605   35.341   12.579   37.338   10.477 -1.997269 16.37045     ? 
1 1 1   24   19   15 o   61.645   7.4331   28.822   5.7548  ?    32.068   9.7263   27.073   7.1383   62.811   11.982   60.479   8.7996 2.331638 14.86623     ? 
1 1 1   24   19   16 o   43.695   8.2437   15.635   4.7785  ?    16.710   8.0382   15.048   5.9426   44.000   12.830   43.390   10.355 0.6103287 16.48742     ? 
1 1 1   24   19   17 o   27.433   7.8812   4.4984   4.4402  ?    2.7554   7.8056   5.3322   5.3987   27.197   11.736   27.670   10.522 -0.4739475 15.76242     ? 
1 1 1   24   19   18 o   58.401   7.6697   28.589   5.5851  ?    24.942   9.0876   30.802   7.0800   52.805   12.933   63.998   8.2479 -11.19252 15.33947     ? 
1 1 1   24   20    0 o   28.844   14.249   9.1382   6.6153  ?    0.0000   0.0000   9.1382   6.6153   28.844   14.249   28.844   14.249 -0.000000 0.000000     ? 
1 1 1   24   20    1 o   35.392   8.1669   9.6125   4.5663  ?    12.436   6.4882   6.8418   6.4277   39.485   11.531   31.299   11.569 8.186491 16.33384     ? 
1 1 1   24   20    2 o   49.333   7.5355   18.961   5.0074  ?    25.941   7.1846   12.367   6.9828   59.467   9.0074   39.199   12.083 20.26840 15.07100     ? 
1 1 1   24   20    3 o   28.822   8.0912   4.7622   4.6640  ?    4.7003   6.7750   4.8179   6.4302   28.928   11.557   28.715   11.327 0.2132854 16.18233     ? 
1 1 1   24   20    4 o   81.258   6.3146   49.555   6.4418  ?    44.879   10.859   52.093   8.0018   76.841   10.536   85.674   6.9633 -8.832932 12.62918     ? 
1 1 1   24   20    5 o   88.197   6.9974   60.012   7.4900  ?    53.679   13.271   62.972   9.0732   82.448   12.000   93.945   7.2005 -11.49753 13.99474     ? 
1 1 1   24   20    6 o   65.442   6.6134   31.386   5.7564  ?    36.321   8.8569   27.777   7.5744   69.743   9.4680   61.142   9.2360 8.600628 13.22671     ? 
1 1 1   24   20    7 o   58.158   6.9812   25.266   5.2814  ?    29.010   8.3236   22.742   6.8331   61.862   10.032   54.454   9.7116 7.407867 13.96236     ? 
1 1 1   24   20    8 o   41.112   8.1809   13.717   4.5706  ?    13.844   7.7861   13.650   5.6456   40.594   12.799   41.631   10.192 -1.037754 16.36178     ? 
1 1 1   24   20    9 o   61.524   7.5074   29.760   5.9474  ?    24.418   8.5643   34.736   8.2653   54.645   12.012   68.404   9.0085 -13.75889 15.01477     ? 
1 1 1   24   20   10 o   31.370   8.6672   6.3458   4.5415  ?    6.4878   10.375   6.3121   5.0512   33.331   13.917   29.408   10.334 3.923578 17.33431     ? 
1 1 1   24   20   11 o   27.656   8.0425   1.1104   4.0422  ?    10.452   9.0038  -1.2476   4.5237   36.336   13.640   18.976   8.5250 17.36023 16.08504     ? 
1 1 1   24   20   12 o   57.487   7.0022   24.508   5.1972  ?    30.052   8.4398   21.121   6.5963   62.746   10.028   52.228   9.7753 10.51811 14.00430     ? 
1 1 1   24   20   13 o   34.569   8.4790   9.3873   4.6870  ?    11.497   7.6430   8.1160   5.9337   36.949   12.727   32.189   11.207 4.760681 16.95793     ? 
1 1 1   24   20   14 o   38.636   7.4348   13.503   4.4277  ?    5.1159   7.5736   17.858   5.4575   29.136   12.003   48.136   8.7761 -18.99972 14.86954     ? 
1 1 1   24   20   15 o   85.475   6.2535   52.860   6.9714  ?    70.175   11.616   43.113   8.7154   95.579   9.0611   75.371   8.6210 20.20824 12.50704     ? 
1 1 1   24   21    0 o   14.357   9.5774  -1.0924   5.0272  ?   -1.0924   5.0272   0.0000   0.0000   14.357   9.5774   14.357   9.5774 0.000000 0.000000     ? 
1 1 1   24   21    1 o   42.582   8.7393   15.084   5.2512  ?    15.002   6.9163   15.196   8.0687   42.803   11.709   42.361   12.977 0.4410782 17.47858     ? 
1 1 1   24   21    2 o   34.723   8.4598   9.4809   4.7477  ?    9.2328   6.3067   9.8054   7.2127   34.259   11.565   35.187   12.350 -0.9277229 16.91956     ? 
1 1 1   24   21    3 o   48.070   8.5405   18.797   5.4698  ?    16.756   7.2527   21.489   8.3296   45.188   11.828   50.951   12.323 -5.763004 17.08097     ? 
1 1 1   24   21    4 o   59.904   7.7147   27.935   5.9113  ?    28.804   9.4477   27.376   7.5779   59.278   12.286   60.530   9.3337 -1.251808 15.42937     ? 
1 1 1   24   21    5 o   69.516   8.4932   41.179   6.9684  ?    31.561   11.912   46.183   8.5921   59.381   14.962   79.651   8.0424 -20.26971 16.98639     ? 
1 1 1   24   21    6 o   58.183   7.0129   25.155   5.2853  ?    30.989   8.4063   21.342   6.7968   63.977   9.7961   52.389   10.038 11.58847 14.02578     ? 
1 1 1   24   21    7 o   30.084   7.7156   6.3762   3.8459  ?    7.6664   6.6412   5.7253   4.7173   32.005   11.771   28.163   9.9776 3.842054 15.43111     ? 
1 1 1   24   21    8 o   24.032   6.9785   0.7525   3.4363  ?    6.8041   6.3707  -1.7308   4.0809   30.614   11.477   17.450   7.9419 13.16367 13.95706     ? 
1 1 1   24   21    9 o   42.022   7.0900   15.794   4.2312  ?    7.1137   7.2654   20.249   5.2049   31.268   12.125   52.776   7.3528 -21.50806 14.17998     ? 
1 1 1   24   21   10 o   49.506   8.0600   19.377   5.0238  ?    24.785   8.7228   16.693   6.1453   53.645   12.375   45.366   10.331 8.279137 16.12009     ? 
1 1 1   24   21   11 f   29.114   8.0026  -0.6793   4.0164  ?    17.122   9.3954  -4.6598   4.4428   42.403   14.115   15.825   7.5452 26.57766 16.00521     ? 
1 1 1   24   21   12 o   39.899   9.1459   13.240   4.9882  ?    17.591   10.379   11.933   5.6881   42.094   14.812   37.703   10.733 4.390690 18.29188     ? 
1 1 1   24   22    0 o   51.749   14.918   24.419   8.9815  ?    0.0000   0.0000   24.419   8.9815   51.749   14.918   51.749   14.918 -0.000000 0.000000     ? 
1 1 1   24   22    1 o   24.534   7.4175   2.0273   4.3340  ?    2.0557   6.1338   1.9990   6.1245   24.568   10.499   24.500   10.481 0.6791687E-01 14.83505     ? 
1 1 1   24   22    2 o   28.542   7.4293   5.5234   3.8956  ?    9.0189   5.7145   2.4886   5.3246   33.142   11.007   23.942   9.9811 9.200460 14.85859     ? 
1 1 1   24   22    3 o   47.454   9.0717   19.899   5.8338  ?    19.041   7.5386   21.180   9.2109   47.015   11.934   47.892   13.666 -0.8770905 18.14332     ? 
1 1 1   24   22    4 o   45.885   8.7546   18.005   5.4342  ?    21.989   8.6509   15.408   6.9842   49.613   12.885   42.158   11.855 7.455353 17.50914     ? 
1 1 1   24   22    5 o   51.268   8.6452   22.499   5.7475  ?    24.886   9.2590   21.003   7.3309   52.512   13.169   50.024   11.204 2.488049 17.29047     ? 
1 1 1   24   22    6 o   60.659   8.1316   31.274   6.2520  ?    28.113   9.9246   33.354   8.0502   55.541   13.462   65.778   9.1244 -10.23679 16.26322     ? 
1 1 1   25    0    1 o   19.238   8.9234  -0.4849   5.4544  ?    0.1258   6.6119  -1.7859   9.6500   18.089   11.681   20.388   13.493 -0.000000 0.000000     ? 
1 1 1   25    0    2 o   87.190   9.3793   53.766   9.2039  ?    60.957   17.352   50.951   10.857   89.654   15.928   84.725   9.9080 0.000000 0.000000     ? 
1 1 1   25    0    3 o   76.217   11.568   44.731   9.9578  ?    42.838   12.364   48.227   16.801   75.501   13.492   76.933   18.795 -0.000000 0.000000     ? 
1 1 1   25    0    4 o  115.372   8.4543   92.287   11.353  ?    99.640   21.701   89.516   13.322  117.109   14.399  113.635   8.8643 0.000000 0.000000     ? 
1 1 1   25    0    5 o   31.130   11.607   8.0816   6.2949  ?    15.758   11.105   4.4468   7.6412   38.773   18.563   23.486   13.941 0.000000 0.000000     ? 
1 1 1   25    0    6 o  108.538   9.2896   86.974   11.052  ?    89.396   12.974   80.567   21.104  113.614   8.6279  103.462   16.454 -0.000000 0.000000     ? 
1 1 1   25    0    7 o   45.073   11.341   21.494   7.4306  ?    8.7107   13.796   26.718   8.8191   31.523   18.722   58.624   12.805 0.000000 0.000000     ? 
1 1 1   25    0    8 o   85.474   10.259   53.932   9.3119  ?    52.949   10.881   56.624   18.001   86.442   9.6981   84.506   18.082 -0.000000 0.000000     ? 
1 1 1   25    0    9 o   93.575   10.356   67.199   10.023  ?    60.557   19.201   69.687   11.751   87.231   18.688   99.919   8.9324 0.000000 0.000000     ? 
1 1 1   25    0   10 o   66.012   12.055   36.331   8.3434  ?    36.864   9.8064   34.934   15.878   70.849   11.143   61.175   21.380 -0.000000 0.000000     ? 
1 1 1   25    0   11 o   42.647   12.585   17.832   6.9276  ?    17.783   13.091   17.851   8.1645   40.695   20.054   44.598   15.212 0.000000 0.000000     ? 
1 1 1   25    0   12 o   92.942   10.118   63.009   10.054  ?    66.592   19.717   61.750   11.688   92.306   17.846   93.579   9.5389 0.000000 0.000000     ? 
1 1 1   25    0   13 o   17.882   8.6122  -3.0270   5.5975  ?   -6.0133   11.125  -2.0148   6.4770   19.623   13.418   16.141   10.800 0.000000 0.000000     ? 
1 1 1   25    0   14 o   27.761   11.532   6.6440   6.6108  ?    8.2723   12.704   6.0393   7.7415   30.265   17.971   25.257   14.457 0.000000 0.000000     ? 
1 1 1   25    0   15 o   66.929   11.553   32.110   8.3005  ?    49.617   16.084   25.755   9.6908   78.326   17.532   55.533   15.052 0.000000 0.000000     ? 
1 1 1   25    0   16 o   19.010   9.0916  -6.4576   5.3457  ?    5.3701   10.930 -10.1767   6.1288   26.587   16.219   11.433   8.2194 0.000000 0.000000     ? 
1 1 1   25    0   17 o   36.935   11.273   7.4829   7.1676  ?    28.261   12.486  -2.7290   8.7534   55.298   18.786   18.572   12.467 0.000000 0.000000     ? 
1 1 1   25    0   18 o   44.723   13.060   19.287   7.3344  ?    21.968   13.617   18.191   8.7048   45.276   20.645   44.171   16.002 0.000000 0.000000     ? 
1 1 1   25    0   19 o   13.392   6.8067 -10.7590   5.3113  ?   -8.4826   6.2710 -16.5361   9.9903   12.289   8.7466   14.495   10.432 -0.000000 0.000000     ? 
1 1 1   25    0   20 o   20.574   9.4878   0.2881   6.1625  ?    2.5644   7.1839  -6.0529   11.990   20.807   12.902   20.341   13.914 -0.000000 0.000000     ? 
1 1 1   25    0   21 o   90.670   13.039   74.656   10.836  ?    82.235   12.546   52.389   21.503  108.244   8.7738   73.096   24.558 -0.000000 0.000000     ? 
1 1 1   25    0   22 o   18.490   9.0667  -4.8595   5.9455  ?   -2.2049   12.699  -5.6048   6.7285   22.757   15.194   14.224   9.8974 0.000000 0.000000     ? 
1 1 1   25    0   23 o   20.352   9.4322  -2.5035   6.9522  ?    4.2974   9.1172 -11.9516   10.746   24.062   14.742   16.642   11.770 -0.000000 0.000000     ? 
1 1 1   25    0   24 o   29.987   11.769   8.5763   8.5452  ?  -15.9793   18.800   14.971   9.5934   22.684   15.947   37.290   17.312 0.000000 0.000000     ? 
1 1 1   25    0   25 o   77.079   15.103   50.961   12.243  ?    62.650   23.917   46.811   14.252   78.389   25.666   75.769   15.927 0.000000 0.000000     ? 
1 1 1   25    0   26 o   27.637   11.465   6.4626   7.5638  ?    0.5906   10.367   13.146   11.060   21.809   14.279   33.465   17.941 -0.000000 0.000000     ? 
1 1 1   25    0   27 o   44.704   15.920   25.660   12.203  ?    29.188   16.020   20.783   18.836   49.693   22.406   39.715   22.623 0.000000 0.000000     ? 
1 1 1   25    0   28 o   19.268   9.2674  -4.5093   7.2589  ?   -9.1657   9.8251   1.0872   10.771   16.281   11.463   22.256   14.565 -0.000000 0.000000     ? 
1 1 1   25    0   29 o   30.754   12.328   10.705   8.0680  ?    15.366   11.736   6.5282   11.109   35.216   18.600   26.292   16.186 0.000000 0.000000     ? 
1 1 1   25    0   30 o   23.183   10.453   1.2039   7.5820  ?    8.8133   10.887  -5.9623   10.565   28.134   16.668   18.232   12.619 0.000000 0.000000     ? 
1 1 1   25    0   31 o   38.808   11.902   13.535   8.6367  ?   -1.6085   11.455   33.487   13.148   20.707   14.007   56.910   19.247 -0.000000 0.000000     ? 
1 1 1   25    1    0 o  160.547   7.9508  176.252   17.026  ?    0.0000   0.0000  176.252   17.026  160.547   7.9508  160.547   7.9508 -0.000000 0.000000     ? 
1 1 1   25    1    1 o   74.985   8.0086   43.876   7.0320  ?    52.541   8.8623   29.149   11.554   87.536   7.5481   62.434   14.127 25.10134 16.01730     ? 
1 1 1   25    1    2 o   53.164   8.4175   20.347   5.7351  ?    18.975   7.3045   22.552   9.2606   51.096   10.985   55.233   12.757 -4.137722 16.83496     ? 
1 1 1   25    1    3 o   83.178   7.3030   50.393   7.7460  ?    57.764   10.068   39.703   12.125   91.579   8.1966   74.778   12.089 16.80087 14.60602     ? 
1 1 1   25    1    4 o   72.669   6.4010   36.165   6.1706  ?    29.429   8.2909   44.528   9.2389   65.053   9.5018   80.284   8.5796 -15.23111 12.80206     ? 
1 1 1   25    1    5 o   79.223   6.1105   43.083   6.4673  ?    39.719   8.6885   47.262   9.6845   75.808   8.5448   82.639   8.7372 -6.830391 12.22096     ? 
1 1 1   25    1    6 o   97.951   5.6753   65.690   7.4267  ?    61.449   9.9748   70.967   11.125   94.476   7.8715  101.425   8.1777 -6.949692 11.35056     ? 
1 1 1   25    1    7 o   85.411   5.9214   50.075   6.7594  ?    45.142   9.1564   55.983   10.021   80.797   8.4490   90.024   8.2986 -9.227791 11.84284     ? 
1 1 1   25    1    8 o   42.677   8.3294   13.219   4.9540  ?    10.846   6.7572   15.976   7.2844   38.802   11.874   46.551   11.684 -7.748577 16.65884     ? 
1 1 1   25    1    9 o   56.522   7.4709   22.917   5.5050  ?    23.626   7.4177   22.048   8.2133   58.203   9.5018   54.841   11.531 3.361485 14.94181     ? 
1 1 1   25    1   10 o   43.228   8.2830   13.585   5.2029  ?    19.599   7.3765   7.6316   7.3396   51.822   10.955   34.633   12.427 17.18864 16.56606     ? 
1 1 1   25    1   11 o  101.406   5.7107   71.370   7.7089  ?    74.640   10.445   67.459   11.424  104.179   7.4752   98.632   8.6355 5.547050 11.42149     ? 
1 1 1   25    1   12 o  127.672   5.3806  111.283   9.1692  ?   101.120   12.263  124.169   13.808  121.152   7.5465  134.192   7.6717 -13.03968 10.76129     ? 
1 1 1   25    1   13 o  165.901   5.2357  189.171   11.585  ?   184.140   15.495  195.546   17.445  163.615   7.0604  168.187   7.7330 -4.571655 10.47136     ? 
1 1 1   25    1   14 o   58.271   7.5236   24.324   5.7444  ?    21.809   7.7435   27.402   8.5664   54.408   10.989   62.133   10.279 -7.724731 15.04722     ? 
1 1 1   25    1   15 o   27.576   7.4909   2.2891   4.3768  ?    8.0113   6.1197  -3.7028   6.2623   33.920   11.393   21.231   9.7292 12.68887 14.98171     ? 
1 1 1   25    1   16 o   35.807   8.3197   9.0312   4.7077  ?    11.432   6.6365   6.5998   6.6790   39.273   11.713   32.340   11.818 6.933327 16.63938     ? 
1 1 1   25    1   17 o   90.748   6.0039   57.187   7.2824  ?    63.425   10.826   52.033   9.8418   95.243   8.4745   86.253   8.5070 8.990036 12.00775     ? 
1 1 1   25    1   18 o   40.758   8.2652   12.151   4.9655  ?    7.5134   6.9685   16.935   7.0775   33.843   12.112   47.674   11.250 -13.83067 16.53050     ? 
1 1 1   25    1   19 o   72.899   6.3422   37.350   6.1976  ?    39.005   8.8069   35.727   8.7231   74.559   8.8065   71.240   9.1290 3.318954 12.68437     ? 
1 1 1   25    1   20 o   75.683   6.6106   40.502   6.6868  ?    39.014   9.0227   42.316   9.9597   74.274   9.0569   77.092   9.6319 -2.818405 13.22120     ? 
1 1 1   25    1   21 o   82.380   6.4629   48.297   7.0760  ?    47.999   10.716   48.527   9.4223   81.823   9.7641   82.937   8.4700 -1.114151 12.92588     ? 
1 1 1   25    1   22 o   43.227   8.4722   14.223   5.2995  ?    9.1219   7.4614   19.417   7.5283   35.864   12.562   50.590   11.371 -14.72598 16.94444     ? 
1 1 1   25    1   23 o   86.273   6.7166   52.720   7.6964  ?    49.322   10.084   57.459   11.911   83.243   9.0319   89.302   9.9436 -6.059174 13.43324     ? 
1 1 1   25    1   24 o   75.858   6.9880   42.088   6.9802  ?    49.610   9.7405   34.147   10.008   83.534   8.6935   68.182   10.943 15.35150 13.97610     ? 
1 1 1   25    1   25 o   32.788   8.2938   5.6231   5.7790  ?   -8.2088   9.4495   13.887   7.3042   23.665   11.203   41.910   12.233 -18.24463 16.58764     ? 
1 1 1   25    1   26 o   70.930   9.5502   38.918   8.1993  ?    45.880   15.105   36.011   9.7628   72.583   15.951   69.276   10.507 3.306305 19.10042     ? 
1 1 1   25    1   27 o   28.855   8.5540   2.6461   5.7386  ?    6.3060   8.0505  -1.1346   8.1823   32.031   12.661   25.679   11.506 6.352079 17.10794     ? 
1 1 1   25    1   28 o   32.450   9.1012   6.4924   6.3635  ?    10.771   7.5739  -3.7768   11.734   36.674   12.667   28.226   13.071 8.448751 18.20235     ? 
1 1 1   25    1   29 o   28.345   8.3202   3.2170   5.3720  ?   -0.5303   7.6459   6.8703   7.5493   24.975   11.161   31.715   12.342 -6.739861 16.64038     ? 
1 1 1   25    1   30 o   34.530   9.0433   9.1423   5.6301  ?    6.7975   7.8996   11.563   8.0263   31.728   12.542   37.332   13.032 -5.604416 18.08660     ? 
1 1 1   25    1   31 o   56.626   9.2610   28.602   6.8637  ?    29.880   9.1017   26.917   10.451   59.568   11.809   53.684   14.269 5.883827 18.52209     ? 
1 1 1   25    2    0 f   53.836   12.708   22.866   7.9694  ?    0.0000   0.0000   22.866   7.9694   53.836   12.708   53.836   12.708 -0.000000 0.000000     ? 
1 1 1   25    2    1 o   83.639   5.7712   48.176   6.4725  ?    49.560   9.1603   46.796   9.1467   84.870   8.0470   82.409   8.2749 2.460709 11.54249     ? 
1 1 1   25    2    2 o   30.219   7.8717   4.7757   4.3823  ?    1.4786   6.1648   8.1436   6.2307   25.868   10.758   34.570   11.494 -8.702219 15.74330     ? 
1 1 1   25    2    3 f   26.387   7.4755   0.4989   4.6760  ?    6.6383   6.0319  -8.7462   7.4020   32.178   11.294   20.595   9.7973 11.58268 14.95107     ? 
1 1 1   25    2    4 o   82.030   7.5761   48.411   7.6052  ?    50.314   9.1878   44.267   13.554   85.480   8.0135   78.581   12.860 6.898438 15.15216     ? 
1 1 1   25    2    5 o   77.631   7.5220   41.813   7.2403  ?    40.924   8.6894   43.833   13.095   76.965   8.4173   78.297   12.469 -1.332542 15.04399     ? 
1 1 1   25    2    6 o   43.947   9.9674   13.257   5.8678  ?    12.836   6.6309   14.780   12.598   41.873   11.469   46.021   16.305 -4.148079 19.93476     ? 
1 1 1   25    2    7 o   36.094   8.1880   8.8313   4.7115  ?    12.790   6.6293   4.7913   6.6974   41.785   11.477   30.403   11.682 11.38278 16.37591     ? 
1 1 1   25    2    8 o   51.814   7.6447   19.551   5.1408  ?    19.811   7.3174   19.297   7.2239   52.162   10.814   51.466   10.809 0.6960640 15.28947     ? 
1 1 1   25    2    9 o   43.435   7.9625   13.664   4.8856  ?    19.535   7.0411   8.2128   6.7845   51.898   10.476   34.972   11.994 16.92633 15.92507     ? 
1 1 1   25    2   10 o   43.174   8.3022   13.604   4.9385  ?    15.554   7.2768   11.938   6.7241   45.904   11.764   40.444   11.718 5.460114 16.60443     ? 
1 1 1   25    2   11 o  114.807   5.2367   90.909   8.0336  ?    98.770   11.284   82.829   11.440  120.003   7.0104  109.611   7.7812 10.39188 10.47345     ? 
1 1 1   25    2   12 o   39.792   8.6827   11.537   5.0905  ?    11.973   6.8547   11.002   7.6013   40.404   11.867   39.181   12.678 1.222633 17.36540     ? 
1 1 1   25    2   13 o   41.440   8.5787   12.789   5.1717  ?    15.416   7.0521   9.7332   7.6071   45.527   11.535   37.353   12.701 8.174271 17.15731     ? 
1 1 1   25    2   14 o   65.895   6.8745   30.234   6.0286  ?    25.841   8.0356   35.891   9.1181   60.429   9.9139   71.361   9.5262 -10.93164 13.74900     ? 
1 1 1   25    2   15 o   34.860   8.6114   8.0250   5.0682  ?    5.2223   7.1337   10.882   7.2019   31.127   12.030   38.592   12.325 -7.465429 17.22271     ? 
1 1 1   25    2   16 o   56.061   7.8004   23.106   5.6336  ?    21.769   7.5635   24.772   8.4429   54.325   10.761   57.797   11.296 -3.471485 15.60083     ? 
1 1 1   25    2   17 o   72.169   6.4615   36.791   6.1231  ?    27.951   8.4825   46.407   8.8477   62.708   10.085   81.631   8.0807 -18.92255 12.92307     ? 
1 1 1   25    2   18 o  106.240   5.3923   78.224   7.6822  ?    75.974   10.804   80.524   10.926  104.663   7.6961  107.816   7.5550 -3.153107 10.78465     ? 
1 1 1   25    2   19 o   48.733   8.3506   17.883   5.4109  ?    16.278   7.6122   19.521   7.6929   46.401   12.104   51.065   11.507 -4.663979 16.70122     ? 
1 1 1   25    2   20 o   84.835   5.9752   50.670   6.7722  ?    56.077   9.6354   45.392   9.5204   89.506   8.0259   80.164   8.8542 9.341347 11.95039     ? 
1 1 1   25    2   21 o   45.151   9.0582   15.396   5.7041  ?    12.890   7.4609   18.921   8.8493   41.105   12.455   49.197   13.156 -8.092773 18.11650     ? 
1 1 1   25    2   22 o   69.659   7.1575   35.020   6.5977  ?    35.035   8.6744   34.998   10.162   70.094   9.2263   69.223   10.945 0.8713760 14.31507     ? 
1 1 1   25    2   23 o  117.744   5.7269   97.575   9.0430  ?    95.388   12.770   99.774   12.808  116.364   8.1816  119.125   8.0158 -2.760307 11.45389     ? 
1 1 1   25    2   24 o   60.867   8.9757   29.723   7.0852  ?    22.578   11.014   34.767   9.2543   52.469   14.934   69.265   9.9610 -16.79596 17.95143     ? 
1 1 1   25    2   25 o   87.240   7.4324   57.150   8.4620  ?    53.200   13.239   59.879   11.003   83.541   11.815   90.939   9.0205 -7.397667 14.86479     ? 
1 1 1   25    2   26 o   77.708   8.0135   47.202   7.8844  ?    41.071   12.074   51.760   10.410   71.340   13.101   84.077   9.2313 -12.73721 16.02700     ? 
1 1 1   25    2   27 o   47.202   9.7323   18.939   6.7787  ?    13.557   9.9281   23.639   9.2780   40.721   14.470   53.682   13.019 -12.96134 19.46466     ? 
1 1 1   25    2   28 o   50.083   9.1391   21.057   6.1812  ?    21.134   8.6768   20.976   8.8078   50.256   12.829   49.911   13.020 0.3449097 18.27829     ? 
1 1 1   25    2   29 o   33.560   9.6455   7.4115   6.6411  ?    8.4210   8.0638   5.2831   11.709   33.765   12.855   33.354   14.384 0.4112320 19.29095     ? 
1 1 1   25    2   30 o   27.898   8.5341   1.0505   6.0307  ?    6.7627   8.9446  -3.7103   8.1658   32.320   13.148   23.476   10.883 8.843395 17.06812     ? 
1 1 1   25    2   31 o   51.568   8.9091   23.516   6.2114  ?    28.816   8.8399   18.347   8.7297   58.510   11.673   44.625   13.462 13.88470 17.81819     ? 
1 1 1   25    3    0 o  102.695   9.3655   73.708   12.654  ?    73.708   12.654   0.0000   0.0000  102.695   9.3655  102.695   9.3655 0.000000 0.000000     ? 
1 1 1   25    3    1 o   88.846   6.7069   55.154   7.9452  ?    49.039   11.329   61.074   11.146   83.770   10.082   93.923   8.8475 -10.15218 13.41389     ? 
1 1 1   25    3    2 o  120.667   6.0476  100.720   9.7729  ?    94.435   13.822  107.003   13.820  116.784   8.8241  124.550   8.2723 -7.765854 12.09528     ? 
1 1 1   25    3    3 o  137.240   7.0387  131.568   12.953  ?   135.974   18.433  127.270   18.206  139.569   9.8464  134.911   10.061 4.657669 14.07747     ? 
1 1 1   25    3    4 o  119.960   5.6152   98.788   8.9359  ?    96.958   11.753  101.295   13.756  118.865   7.3719  121.054   8.4722 -2.189217 11.23042     ? 
1 1 1   25    3    5 o   68.056   7.1278   32.022   6.4364  ?    29.804   8.4007   35.175   10.016   65.377   9.5799   70.735   10.557 -5.357193 14.25559     ? 
1 1 1   25    3    6 o   80.764   7.0240   44.779   7.2769  ?    42.777   8.9771   48.614   12.426   78.627   8.5122   82.901   11.175 -4.274879 14.04798     ? 
1 1 1   25    3    7 o   68.116   8.4060   34.220   6.8476  ?    35.368   8.2688   31.716   12.216   71.455   8.6275   64.778   14.429 6.677368 16.81192     ? 
1 1 1   25    3    8 f   90.671   6.8520   55.282   7.8281  ?    51.449   9.4274   63.793   14.048   86.331   8.1414   95.010   11.023 -8.678764 13.70400     ? 
1 1 1   25    3    9 o   34.869   9.4844   2.2611   5.6973  ?   -1.6709   6.4932   15.415   11.876   23.439   10.391   46.299   15.869 -22.86003 18.96885     ? 
1 1 1   25    3   10 f  107.355   5.8737   80.372   8.2978  ?    83.568   10.879   75.925   12.831  110.282   7.3546  104.429   9.1603 5.852303 11.74739     ? 
1 1 1   25    3   11 o   45.900   8.8015   15.231   5.5225  ?    12.569   7.2022   19.029   8.6033   41.371   12.168   50.429   12.721 -9.058041 17.60307     ? 
1 1 1   25    3   12 o   52.894   8.4176   20.202   5.8154  ?    15.810   7.6240   26.312   8.9928   46.022   12.166   59.766   11.637 -13.74334 16.83511     ? 
1 1 1   25    3   13 o   39.851   8.8885   11.572   5.4966  ?    15.007   7.4914   7.5661   8.0898   44.759   12.162   34.943   12.966 9.815781 17.77704     ? 
1 1 1   25    3   14 o   46.216   8.2613   16.393   5.4066  ?    9.2034   7.9234   22.657   7.3960   36.714   12.939   55.719   10.275 -19.00518 16.52253     ? 
1 1 1   25    3   15 o  115.222   5.2797   91.983   8.1593  ?    93.026   11.556   90.947   11.522  115.889   7.4343  114.555   7.4987 1.333786 10.55933     ? 
1 1 1   25    3   16 o   51.246   8.2246   19.453   5.5655  ?    14.732   7.5513   25.067   8.2345   44.175   12.294   58.318   10.929 -14.14317 16.44914     ? 
1 1 1   25    3   17 o   68.187   7.5014   34.470   6.4799  ?    40.376   8.7687   27.366   9.6178   75.974   8.6050   60.400   12.290 15.57319 15.00285     ? 
1 1 1   25    3   18 o   93.296   6.3522   61.262   7.8767  ?    51.542   11.018   71.422   11.265   85.401   9.6189  101.192   8.2995 -15.79109 12.70449     ? 
1 1 1   25    3   19 o   48.076   14.272   9.7986   16.363  ?    25.437   23.357  -5.2730   22.930   55.849   21.717   40.303   18.523 15.54625 28.54336     ? 
1 1 1   25    3   20 o   70.194   7.0875   35.364   6.6116  ?    35.397   8.7960   35.321   10.024   70.553   9.2948   69.834   10.702 0.7198715 14.17499     ? 
1 1 1   25    3   21 o   79.802   6.5911   44.799   7.0055  ?    39.553   9.2877   51.723   10.670   74.470   9.2983   85.134   9.3441 -10.66470 13.18220     ? 
1 1 1   25    3   22 o   29.506   8.1969   4.3315   4.8167  ?    2.2160   6.8553   6.3941   6.7692   27.179   11.327   31.833   11.851 -4.654127 16.39378     ? 
1 1 1   25    3   23 o   67.169   8.1778   33.003   7.1501  ?    39.451   11.056   28.367   9.3743   73.261   11.251   61.077   11.870 12.18322 16.35552     ? 
1 1 1   25    3   24 o   93.739   7.0216   64.405   8.6475  ?    60.162   13.330   67.488   11.363   90.220   11.015   97.258   8.7107 -7.037811 14.04318     ? 
1 1 1   25    3   25 o   28.863   8.2522   2.4199   5.4180  ?    8.6653   7.5496  -4.2125   7.7800   34.597   12.577   23.128   10.687 11.46852 16.50448     ? 
1 1 1   25    3   26 o   40.421   9.3032   13.078   5.9619  ?    9.1317   8.4928   16.911   8.3712   35.458   13.260   45.384   13.053 -9.926083 18.60643     ? 
1 1 1   25    3   27 o   29.795   9.0834   2.6072   6.5595  ?    0.4983   10.477   3.9669   8.4124   29.589   13.154   30.002   12.530 -0.4134102 18.16686     ? 
1 1 1   25    3   28 o   52.257   9.4639   23.351   6.6609  ?    24.153   9.0687   22.412   9.8155   53.795   12.761   50.718   13.979 3.077377 18.92782     ? 
1 1 1   25    3   29 o   52.115   9.7941   22.795   6.9034  ?    18.622   8.9085   29.067   10.922   46.478   13.494   57.753   14.199 -11.27497 19.58824     ? 
1 1 1   25    3   30 o   26.115   8.2635  -0.5754   6.0230  ?   -3.8335   8.3751   2.9146   8.6681   23.621   10.975   28.609   12.357 -4.988220 16.52706     ? 
1 1 1   25    3   31 o   60.902   9.6178   33.646   7.6588  ?    34.841   10.674   32.379   10.995   62.662   13.121   59.142   14.066 3.519905 19.23554     ? 
1 1 1   25    4    0 o   9.9718   7.2237 -10.2474   5.1824  ?  -10.2474   5.1824   0.0000   0.0000   9.9718   7.2237   9.9718   7.2237 0.000000 0.000000     ? 
1 1 1   25    4    1 o   29.116   7.7015   4.3247   4.2086  ?    1.3208   6.0295   7.1788   5.8771   25.424   10.612   32.807   11.164 -7.382515 15.40291     ? 
1 1 1   25    4    2 o   75.660   5.9590   39.602   6.0392  ?    38.658   8.6995   40.481   8.3905   74.720   8.6802   76.600   8.1665 -1.879829 11.91797     ? 
1 1 1   25    4    3 o   82.154   6.7197   42.907   7.0685  ?    63.840   12.391   32.809   8.6062   95.651   9.6580   68.656   9.3457 26.99554 13.43941     ? 
1 1 1   25    4    4 o   70.449   6.8094   33.271   6.2899  ?    45.045   10.001   25.566   8.0905   80.458   9.2670   60.440   9.9798 20.01818 13.61887     ? 
1 1 1   25    4    5 o  108.940   5.8375   82.774   8.3158  ?    78.039   13.089   85.980   10.769  105.912   9.2136  111.968   7.1703 -6.055969 11.67495     ? 
1 1 1   25    4    6 o  101.548   5.9210   71.699   7.8471  ?    69.454   12.516   73.154   10.073   99.856   9.3448  103.240   7.2739 -3.384056 11.84209     ? 
1 1 1   25    4    7 o   74.269   6.0121   38.079   5.9727  ?    42.193   8.6633   34.351   8.2455   78.147   8.2651   70.391   8.7332 7.755684 12.02419     ? 
1 1 1   25    4    8 o   21.747   6.7017  -2.4654   3.8576  ?    2.5560   5.8083  -6.4282   5.1599   26.416   10.649   17.078   8.1396 9.337484 13.40343     ? 
1 1 1   25    4    9 o   28.883   8.1421   2.6324   5.0577  ?    6.8135   6.7749  -2.6314   7.6017   33.033   11.929   24.733   11.085 8.299797 16.28418     ? 
1 1 1   25    4   10 o   89.618   6.1947   56.435   7.3231  ?    60.242   9.7461   51.499   11.098   93.460   7.7746   85.776   9.6463 7.683823 12.38935     ? 
1 1 1   25    4   11 o   37.123   8.2878   9.7113   5.2062  ?    15.072   6.6771   1.3993   8.3146   45.192   11.097   29.053   12.313 16.13906 16.57569     ? 
1 1 1   25    4   12 o   49.957   8.2271   18.447   5.4382  ?    14.959   7.4550   22.414   7.9505   44.731   12.123   55.184   11.126 -10.45265 16.45425     ? 
1 1 1   25    4   13 o   59.708   8.3671   25.993   6.3451  ?    25.409   7.9549   27.015   10.520   59.921   9.8976   59.495   13.493 0.4256859 16.73418     ? 
1 1 1   25    4   14 o   35.528   8.7741   8.2530   5.2352  ?    5.3914   7.1342   11.592   7.7062   31.323   12.051   39.732   12.756 -8.408434 17.54822     ? 
1 1 1   25    4   15 o   42.325   8.9118   14.054   5.7970  ?    18.248   7.2365   6.5422   9.6852   49.485   11.168   35.164   13.891 14.32070 17.82367     ? 
1 1 1   25    4   16 o   25.712   7.3254  -2.8904   4.6313  ?  -11.5288   6.1734   8.2296   7.0043   16.635   8.1537   34.790   12.172 -18.15533 14.65082     ? 
1 1 1   25    4   17 o   56.599   8.2764   24.877   6.0897  ?    30.818   8.0356   16.860   9.3338   66.246   9.0434   46.952   13.864 19.29356 16.55285     ? 
1 1 1   25    4   18 o   49.121   8.9203   18.263   5.9632  ?    14.788   8.2700   22.026   8.6066   44.182   13.051   54.060   12.164 -9.878391 17.84068     ? 
1 1 1   25    4   19 o   61.154   8.6557   27.813   6.6686  ?    26.358   8.4020   30.290   10.962   59.661   10.901   62.647   13.448 -2.986095 17.31148     ? 
1 1 1   25    4   20 o   43.131   9.0017   14.368   5.5996  ?    15.890   7.6555   12.616   8.2118   45.458   12.270   40.805   13.174 4.652630 18.00340     ? 
1 1 1   25    4   21 o   61.358   7.8728   27.736   6.3000  ?    22.957   8.5858   33.311   9.2728   54.792   12.014   67.924   10.178 -13.13217 15.74552     ? 
1 1 1   25    4   22 o   78.552   7.8020   43.979   8.1064  ?    53.024   12.818   37.951   10.465   84.978   11.246   72.126   10.817 12.85175 15.60399     ? 
1 1 1   25    4   23 o   60.801   9.0156   28.683   7.0363  ?    28.423   10.892   28.869   9.2181   59.849   13.843   61.754   11.554 -1.904934 18.03123     ? 
1 1 1   25    4   24 o   31.637   8.5113   5.5724   5.1575  ?    1.9688   7.0194   9.8002   7.6030   26.900   11.352   36.375   12.684 -9.474588 17.02262     ? 
1 1 1   25    4   25 o   33.334   9.1078   7.3559   5.7703  ?    7.5968   7.7918   7.0634   8.5869   33.344   12.650   33.323   13.107 0.2016830E-01 18.21557     ? 
1 1 1   25    4   26 o   54.644   9.5839   23.487   6.8375  ?    19.109   8.5809   31.102   11.316   48.276   12.974   61.012   14.110 -12.73579 19.16774     ? 
1 1 1   25    4   27 o   32.658   9.1422   5.9764   6.3750  ?    11.274   8.5518  -0.6501   9.5642   37.651   13.424   27.665   12.414 9.985193 18.28436     ? 
1 1 1   25    4   28 o   36.055   9.8576   7.2855   6.5461  ?    18.219   11.761   2.3780   7.8795   44.504   15.756   27.606   11.851 16.89783 19.71521     ? 
1 1 1   25    4   29 o   39.750   9.3431   13.265   6.3042  ?    6.4714   9.4800   18.651   8.4412   32.654   13.438   46.846   12.984 -14.19155 18.68625     ? 
1 1 1   25    4   30 o   29.416   9.1463   2.7269   6.4804  ?    1.6873   7.7721   5.0984   11.739   26.440   11.557   32.391   14.179 -5.951090 18.29250     ? 
1 1 1   25    4   31 o   47.013   9.1724   20.741   7.1318  ?    33.116   9.8004   6.8112   10.398   61.986   12.222   32.041   13.680 29.94538 18.34477     ? 
1 1 1   25    5    0 o  143.706   7.1389  141.053   13.683  ?    0.0000   0.0000  141.053   13.683  143.706   7.1389  143.706   7.1389 -0.000000 0.000000     ? 
1 1 1   25    5    1 o   75.827   5.9465   39.731   6.0415  ?    42.341   8.6577   37.254   8.4346   78.297   8.2439   73.357   8.5722 4.939377 11.89307     ? 
1 1 1   25    5    2 o   79.520   5.8842   43.666   6.2732  ?    44.871   9.0382   42.545   8.7141   80.566   8.3639   78.474   8.2789 2.091980 11.76835     ? 
1 1 1   25    5    3 o   90.872   6.1364   59.364   7.1782  ?    44.743   10.768   71.059   9.6303   79.920   10.045  101.824   7.0512 -21.90400 12.27280     ? 
1 1 1   25    5    4 o   46.409   8.1102   15.849   5.0198  ?    16.140   7.1289   15.563   7.0695   46.837   11.445   45.981   11.494 0.8554649 16.22034     ? 
1 1 1   25    5    5 o   51.547   7.7408   19.396   5.1816  ?    19.201   7.5143   19.573   7.1547   51.196   11.250   51.898   10.636 -0.7021103 15.48159     ? 
1 1 1   25    5    6 o   62.163   7.5602   26.614   6.0661  ?    32.610   9.8564   22.959   7.6965   67.994   10.807   56.331   10.575 11.66244 15.12032     ? 
1 1 1   25    5    7 o   29.665   8.1600   4.3423   4.5194  ?    3.8529   7.6727   4.6023   5.5924   30.604   12.274   28.726   10.756 1.877365 16.32005     ? 
1 1 1   25    5    8 o   72.414   6.6727   35.540   6.3482  ?    41.898   10.321   31.670   8.0514   77.315   9.9523   67.514   8.8910 9.800781 13.34539     ? 
1 1 1   25    5    9 o   60.231   7.8818   26.941   5.9320  ?    23.324   9.7059   29.098   7.4947   55.721   13.191   64.741   8.6308 -9.019840 15.76355     ? 
1 1 1   25    5   10 o   39.907   8.3395   11.694   4.7760  ?    11.045   7.0456   12.246   6.4964   39.029   12.155   40.786   11.421 -1.756721 16.67901     ? 
1 1 1   25    5   11 o   99.093   5.9669   68.807   7.8393  ?    72.143   10.499   64.603   11.785  102.142   7.6634   96.044   9.1482 6.097969 11.93385     ? 
1 1 1   25    5   12 o   94.504   6.2968   64.451   7.7113  ?    75.864   10.374   50.357   11.528  104.773   7.3817   84.235   10.203 20.53817 12.59360     ? 
1 1 1   25    5   13 o   45.678   8.8988   16.000   5.7084  ?    18.701   7.6806   12.667   8.5323   49.960   11.672   41.397   13.436 8.562614 17.79757     ? 
1 1 1   25    5   14 o  111.596   5.3169   86.353   7.9552  ?    85.824   11.393   86.856   11.113  111.205   7.6379  111.988   7.3986 -0.7826004 10.63376     ? 
1 1 1   25    5   15 o   86.499   5.8004   52.077   6.7173  ?    56.658   9.7253   47.898   9.2892   90.195   8.0388   82.803   8.3638 7.391899 11.60070     ? 
1 1 1   25    5   16 o   78.167   6.6311   43.153   6.9059  ?    43.957   9.3094   42.169   10.298   79.219   8.7613   77.115   9.9562 2.103836 13.26222     ? 
1 1 1   25    5   17 o   26.006   8.0427  -0.9797   5.4693  ?    2.5182   6.8300  -7.2320   9.1313   27.741   11.410   24.271   11.338 3.470247 16.08545     ? 
1 1 1   25    5   18 o   23.415   7.4982  -2.6458   4.9346  ?   -1.0038   6.0821  -5.8087   8.4414   22.989   10.131   23.841   11.057 -0.8513870 14.99636     ? 
1 1 1   25    5   19 o   79.777   6.7664   44.669   7.1506  ?    36.102   9.5287   55.711   10.818   70.933   10.015   88.622   9.1012 -17.68840 13.53282     ? 
1 1 1   25    5   20 o   88.537   6.5764   55.018   7.7093  ?    61.457   12.121   50.643   9.9904   92.548   9.7645   84.526   8.8119 8.022156 13.15276     ? 
1 1 1   25    5   21 o   27.868   8.0291   0.7324   4.9219  ?    8.0278   7.8901  -3.9150   6.2974   34.758   12.823   20.978   9.6659 13.77912 16.05822     ? 
1 1 1   25    5   22 o  115.799   6.0941   96.448   9.2912  ?   110.371   12.723   80.540   13.600  125.611   7.5517  105.986   9.5669 19.62485 12.18821     ? 
1 1 1   25    5   23 o   41.008   9.8493   12.837   6.4613  ?    11.502   8.7965   14.402   9.5220   39.182   13.645   42.835   14.208 -3.653442 19.69863     ? 
1 1 1   25    5   24 o   25.122   7.7320  -1.4271   5.1304  ?   -6.6379   7.0517   4.4324   7.4778   20.467   9.6856   29.777   12.055 -9.309355 15.46396     ? 
1 1 1   25    5   25 o   49.507   9.8006   20.249   6.6698  ?    18.699   8.6240   22.556   10.522   47.671   13.089   51.342   14.591 -3.671509 19.60116     ? 
1 1 1   25    5   26 o   43.212   9.5191   15.488   6.2614  ?    18.935   8.6654   11.721   9.0576   47.891   13.108   38.534   13.807 9.357101 19.03816     ? 
1 1 1   25    5   27 o   51.924   10.130   24.220   7.4573  ?    19.017   11.491   28.005   9.8017   45.765   15.610   58.084   12.915 -12.31859 20.26066     ? 
1 1 1   25    5   28 o   50.157   9.6808   24.150   7.7621  ?    8.6094   12.939   32.887   9.7019   36.396   15.389   63.919   11.749 -27.52280 19.36160     ? 
1 1 1   25    5   29 o   35.757   8.9514   8.4156   6.5776  ?   -4.5137   9.9787   18.350   8.7469   25.524   11.899   45.990   13.376 -20.46686 17.90289     ? 
1 1 1   25    5   30 o   31.441   8.9264   7.0177   5.7962  ?    5.1027   8.2668   8.8694   8.1290   29.596   12.396   33.285   12.848 -3.688625 17.85275     ? 
1 1 1   25    6    0 o   58.600   10.779   25.715   7.6268  ?    25.715   7.6268   0.0000   0.0000   58.600   10.779   58.600   10.779 0.000000 0.000000     ? 
1 1 1   25    6    1 o  150.012   5.2829  153.983   10.515  ?   159.122   16.205  150.245   13.819  151.925   7.9524  148.100   6.9568 3.824738 10.56585     ? 
1 1 1   25    6    2 o  142.188   4.9591  138.526   9.4567  ?   139.316   13.490  137.763   13.261  142.569   7.0542  141.808   6.9719 0.7614746 9.918131     ? 
1 1 1   25    6    3 o   62.998   7.3649   29.205   5.8636  ?    22.592   8.7748   34.539   7.8815   55.304   12.160   70.691   8.3123 -15.38667 14.72979     ? 
1 1 1   25    6    4 o   83.251   5.7843   47.810   6.4553  ?    49.926   9.3045   45.847   8.9633   85.032   8.1581   81.471   8.2024 3.560493 11.56863     ? 
1 1 1   25    6    5 o   68.900   6.3181   32.953   5.8325  ?    33.441   8.4729   32.513   8.0407   69.338   9.1105   68.462   8.7563 0.8752594 12.63616     ? 
1 1 1   25    6    6 o   30.370   7.9757   5.3016   4.3075  ?    5.7764   6.4818   4.9260   5.7645   31.360   11.612   29.380   10.937 1.980349 15.95146     ? 
1 1 1   25    6    7 o   70.821   6.1647   34.621   5.8131  ?    40.882   8.5508   29.241   7.9266   76.854   8.2951   64.788   9.1216 12.06612 12.32932     ? 
1 1 1   25    6    8 o   45.894   8.1287   15.856   5.0657  ?    12.049   7.5106   19.033   6.8612   40.639   12.532   51.150   10.356 -10.51059 16.25743     ? 
1 1 1   25    6    9 o   81.378   6.6288   47.257   6.9517  ?    42.852   11.190   50.026   8.8714   77.688   10.738   85.068   7.7750 -7.380371 13.25759     ? 
1 1 1   25    6   10 o  153.405   5.3984  160.972   10.939  ?   172.923   17.259  152.948   14.143  157.783   8.1553  149.027   7.0754 8.755875 10.79677     ? 
1 1 1   25    6   11 o   89.728   6.5038   56.287   7.7972  ?    59.692   11.660   53.533   10.487   92.061   9.4426   87.396   8.9463 4.665031 13.00762     ? 
1 1 1   25    6   12 o   85.877   5.8772   51.985   6.6764  ?    43.112   9.5498   60.467   9.3373   78.306   9.0924   93.449   7.4495 -15.14273 11.75439     ? 
1 1 1   25    6   13 o   71.504   7.0668   36.611   6.6704  ?    38.251   8.8334   34.436   10.175   73.788   8.9251   69.220   10.959 4.568878 14.13368     ? 
1 1 1   25    6   14 o   36.136   9.2118   8.8674   5.8379  ?    11.616   6.8991   1.9357   10.955   39.583   11.974   32.690   14.002 6.892750 18.42354     ? 
1 1 1   25    6   15 o   26.477   7.6342   0.5083   4.7452  ?    6.4145   6.5564  -5.9889   6.8766   32.016   11.708   20.939   9.8002 11.07644 15.26832     ? 
1 1 1   25    6   16 o   28.695   8.2215   2.2822   5.1134  ?    6.5475   7.4168  -1.5818   7.0593   33.017   12.383   24.374   10.819 8.642872 16.44302     ? 
1 1 1   25    6   17 o   58.093   7.6591   24.498   5.7989  ?    30.494   8.5109   19.303   7.9224   65.579   9.6758   50.608   11.875 14.97035 15.31823     ? 
1 1 1   25    6   18 o   68.501   6.7926   33.552   6.1877  ?    32.458   9.2700   34.432   8.3099   67.194   10.286   69.808   8.8749 -2.614639 13.58514     ? 
1 1 1   25    6   19 o   64.319   7.7975   29.732   6.5092  ?    35.706   10.300   25.760   8.3991   69.968   10.975   58.669   11.079 11.29976 15.59507     ? 
1 1 1   25    6   20 o   65.120   9.9461   33.739   8.6160  ?    26.058   12.517   40.655   11.878   56.208   15.894   74.031   11.962 -17.82281 19.89218     ? 
1 1 1   25    6   21 o   85.803   7.9477   54.725   8.9560  ?    58.686   11.872   49.496   13.643   90.345   9.7971   81.261   12.517 9.084236 15.89540     ? 
1 1 1   25    6   22 o   30.758   8.8942   4.0197   5.8615  ?    5.5027   8.0256   2.3242   8.5812   31.948   12.637   29.568   12.519 2.380514 17.78849     ? 
1 1 1   25    6   23 o   21.018   6.8695  -3.9117   4.2382  ?   -1.7567   7.3601  -4.9808   5.1840   24.267   10.890   17.769   8.3767 6.497869 13.73893     ? 
1 1 1   25    6   24 o   29.650   7.7750  -1.1483   5.3152  ?    14.191   8.0161 -13.1838   7.1006   41.827   12.955   17.473   8.6003 24.35426 15.54992     ? 
1 1 1   25    6   25 f   77.097   7.5978   44.839   7.8455  ?    43.715   11.284   45.891   10.916   75.887   11.086   78.307   10.393 -2.419701 15.19559     ? 
1 1 1   25    6   26 o   58.391   8.9900   28.100   6.9320  ?    23.589   10.489   31.598   9.2368   52.254   14.470   64.528   10.672 -12.27383 17.97992     ? 
1 1 1   25    6   27 o   84.791   6.5621   53.678   7.4194  ?    60.474   10.593   47.133   10.395   90.567   8.7199   79.014   9.8086 11.55331 13.12420     ? 
1 1 1   25    6   28 o   33.212   8.7670   7.2373   6.0017  ?    13.453   7.6976  -2.3992   9.5847   40.103   12.735   26.321   12.052 13.78170 17.53405     ? 
1 1 1   25    6   29 o   36.737   9.2946   11.371   6.1371  ?    5.9989   9.6767   14.986   7.9378   31.907   13.390   41.566   12.894 -9.659632 18.58911     ? 
1 1 1   25    6   30 o   30.716   9.1900   5.9082   6.4623  ?    5.4838   10.237   6.1894   8.3324   31.024   13.414   30.409   12.565 0.6142845 18.38005     ? 
1 1 1   25    7    0 o   85.383   8.5489   51.117   9.5655  ?    51.117   9.5655   0.0000   0.0000   85.383   8.5489   85.383   8.5489 0.000000 0.000000     ? 
1 1 1   25    7    1 o  111.330   5.4408   85.728   7.8532  ?    83.782   12.772   86.911   9.9579  109.922   8.6629  112.739   6.5852 -2.817101 10.88169     ? 
1 1 1   25    7    2 o  127.854   5.0904  112.124   8.6968  ?   125.532   12.516   99.607   12.093  135.361   6.8935  120.347   7.4918 15.01469 10.18077     ? 
1 1 1   25    7    3 o  108.102   5.2992   80.308   7.6799  ?    83.243   11.066   77.581   10.667  110.003   7.5003  106.201   7.4881 3.802101 10.59846     ? 
1 1 1   25    7    4 o   98.609   5.4862   66.932   7.2506  ?    70.404   10.482   63.746   10.040  101.067   7.7320   96.151   7.7852 4.915726 10.97241     ? 
1 1 1   25    7    5 o  102.037   5.7133   72.275   7.7825  ?    76.345   10.717   67.735   11.320  105.268   7.5903   98.806   8.5412 6.462372 11.42655     ? 
1 1 1   25    7    6 o   71.606   6.2964   35.566   5.9646  ?    44.000   8.7522   28.252   8.1504   79.708   8.1864   63.504   9.5687 16.20409 12.59276     ? 
1 1 1   25    7    7 o   53.787   7.5971   21.036   5.2751  ?    22.813   7.8301   19.559   7.1380   55.867   10.840   51.707   10.647 4.159225 15.19429     ? 
1 1 1   25    7    8 o   61.255   7.6179   28.158   5.8803  ?    39.436   8.2955   16.767   8.3367   75.351   8.2079   47.159   12.836 28.19190 15.23582     ? 
1 1 1   25    7    9 o   30.349   7.7428   5.5851   4.2137  ?    2.1214   6.4618   8.1477   5.5580   26.809   11.071   33.888   10.828 -7.078480 15.48557     ? 
1 1 1   25    7   10 f   46.147   8.2520   15.850   5.1105  ?    17.829   7.5205   14.152   6.9660   48.804   11.650   43.491   11.690 5.312782 16.50393     ? 
1 1 1   25    7   11 o   78.349   6.5572   42.105   6.7665  ?    49.458   10.900   37.495   8.6308   83.578   9.7236   73.121   8.8000 10.45680 13.11444     ? 
1 1 1   25    7   12 o   71.286   7.4270   36.219   7.0892  ?    38.256   10.404   34.454   9.6861   73.106   10.610   69.466   10.396 3.640175 14.85392     ? 
1 1 1   25    7   13 o   48.074   8.9575   18.122   5.9151  ?    20.948   7.6006   13.780   9.4196   53.169   11.020   42.979   14.125 10.19062 17.91507     ? 
1 1 1   25    7   14 o   99.630   8.7280   72.475   9.5458  ?    72.601   10.821   72.034   20.266  102.216   7.8930   97.043   15.570 5.173119 17.45601     ? 
1 1 1   25    7   15 o   91.894   10.515   71.771   9.6266  ?    77.532   10.910   51.519   20.456  105.723   7.6938   78.066   19.573 27.65672 21.03065     ? 
1 1 1   25    7   16 o  117.449   6.6719   94.808   10.029  ?    88.786   12.297  106.768   17.331  112.816   8.1268  122.083   10.584 -9.267120 13.34388     ? 
1 1 1   25    7   17 f   86.912   7.3548   51.429   7.9017  ?    62.214   14.799   47.128   9.3454   91.966   11.997   81.858   8.5117 10.10866 14.70960     ? 
1 1 1   25    7   18 o   55.719   9.5334   22.424   6.5243  ?    29.757   12.306   19.557   7.6949   60.695   15.160   50.744   11.563 9.950974 19.06686     ? 
1 1 1   25    7   19 o   43.239   9.0984   14.761   5.6480  ?    11.842   9.6045   16.303   6.9830   40.166   14.236   46.311   11.334 -6.145451 18.19677     ? 
1 1 1   25    7   20 o   21.511   6.9722  -4.3718   4.5566  ?   -0.6918   6.9223  -7.1855   6.0529   24.609   10.828   18.413   8.7867 6.196131 13.94430     ? 
1 1 1   25    7   21 o   44.936   8.7046   15.625   5.4007  ?    15.834   7.7118   15.424   7.5658   45.209   12.362   44.663   12.258 0.5465164 17.40918     ? 
1 1 1   25    7   22 o   43.781   9.1955   14.997   6.1087  ?    20.749   8.5715   9.0608   8.7081   51.382   12.546   36.180   13.447 15.20177 18.39097     ? 
1 1 1   25    7   23 o   36.175   9.3025   9.6992   5.9902  ?    5.9391   9.5136   12.169   7.7106   33.121   13.527   39.229   12.774 -6.108345 18.60501     ? 
1 1 1   25    7   24 o   84.529   8.4278   57.137   8.5524  ?    49.447   14.427   61.303   10.619   77.038   14.494   92.020   8.6038 -14.98174 16.85559     ? 
1 1 1   25    7   25 f   45.563   8.7186   17.569   6.1915  ?    6.6173   9.4165   25.909   8.2175   33.372   13.522   57.754   11.010 -24.38214 17.43713     ? 
1 1 1   25    7   26 o   30.935   9.0603   5.0266   6.1570  ?    4.0105   8.6400   6.0750   8.7763   29.941   12.613   31.929   13.010 -1.987791 18.12070     ? 
1 1 1   25    7   27 o   22.138   7.2913  -4.4039   5.2772  ?   -5.3959   7.3365  -3.3403   7.5965   21.307   10.020   22.968   10.595 -1.660955 14.58258     ? 
1 1 1   25    7   28 o   27.636   8.3267   1.8260   5.6711  ?    6.4869   7.9293  -3.0548   8.1142   31.429   12.520   23.842   10.981 7.586647 16.65333     ? 
1 1 1   25    7   29 o   47.494   9.3705   20.385   6.2573  ?    17.462   8.8555   23.300   8.8429   43.567   13.637   51.421   12.856 -7.854252 18.74105     ? 
1 1 1   25    8    0 o  101.911   7.8256   71.889   10.552  ?    0.0000   0.0000   71.889   10.552  101.911   7.8256  101.911   7.8256 -0.000000 0.000000     ? 
1 1 1   25    8    1 o   92.719   5.7182   58.648   6.9279  ?    63.248   11.305   55.881   8.7673   95.308   8.8430   90.131   7.2522 5.177406 11.43644     ? 
1 1 1   25    8    2 o   68.505   6.6167   32.820   6.0782  ?    32.229   8.4780   33.445   8.7186   67.885   9.3110   69.125   9.4035 -1.239861 13.23331     ? 
1 1 1   25    8    3 o   81.189   5.9612   45.597   6.4096  ?    56.021   9.3977   36.530   8.7645   90.040   7.7815   72.339   9.0329 17.70044 11.92247     ? 
1 1 1   25    8    4 o   55.495   7.2754   22.284   5.2040  ?    23.407   7.6833   21.333   7.0737   56.738   10.482   54.253   10.092 2.485729 14.55082     ? 
1 1 1   25    8    5 o   54.804   7.5308   21.877   5.3242  ?    23.065   7.8603   20.869   7.2372   56.136   10.832   53.472   10.465 2.663609 15.06164     ? 
1 1 1   25    8    6 o   81.710   6.2027   46.632   6.7920  ?    46.455   9.4046   46.826   9.8196   81.615   8.5911   81.806   8.9492 -0.1913681 12.40540     ? 
1 1 1   25    8    7 o   35.979   8.7688   8.9880   5.1659  ?    10.483   6.6338   6.6848   8.2341   37.928   11.792   34.031   12.982 3.896790 17.53757     ? 
1 1 1   25    8    8 o   34.468   9.3132   7.0828   5.6942  ?    8.2927   6.6296   3.6795   11.119   34.669   11.857   34.268   14.365 0.4016228 18.62644     ? 
1 1 1   25    8    9 o   25.149   7.7041  -2.0789   4.7219  ?   -5.4999   5.8497   4.3187   7.9995   19.127   8.9798   31.170   12.521 -12.04305 15.40830     ? 
1 1 1   25    8   10 o   47.560   8.1743   16.733   5.2502  ?    12.015   7.1440   22.275   7.7417   40.202   12.190   54.918   10.895 -14.71598 16.34857     ? 
1 1 1   25    8   11 o   30.881   7.9394   4.6342   4.6855  ?    10.437   6.7042  -0.9062   6.5510   37.773   11.872   23.989   10.545 13.78382 15.87881     ? 
1 1 1   25    8   12 o   49.666   7.6857   21.301   5.7286  ?    2.4611   9.4683   32.180   7.1949   31.298   13.195   68.034   7.8845 -36.73640 15.37139     ? 
1 1 1   25    8   13 o   49.215   9.2905   18.741   6.2105  ?    16.550   9.9441   20.142   7.9521   46.536   14.432   51.893   11.704 -5.357803 18.58100     ? 
1 1 1   25    8   14 o   82.700   11.222   44.290   8.2993  ?    67.620   24.223   41.187   8.8339   88.665   20.738   76.735   8.5829 11.92944 22.44415     ? 
1 1 1   25    8   15 o   45.687   10.510   14.947   6.4156  ?    17.090   14.308   14.407   7.1776   47.667   17.316   43.708   11.916 3.958435 21.02001     ? 
1 1 1   25    8   16 o   65.387   10.057   34.079   8.6395  ?    27.790   13.362   38.597   11.325   58.166   16.413   72.608   11.629 -14.44141 20.11470     ? 
1 1 1   25    8   17 o   43.875   9.4486   14.618   6.0385  ?    17.563   9.2147   12.401   7.9941   47.277   13.723   40.472   12.992 6.805546 18.89717     ? 
1 1 1   25    8   18 o   38.215   8.0884   10.895   4.9954  ?    3.5238   7.5636   16.599   6.6528   29.477   12.052   46.952   10.790 -17.47478 16.17676     ? 
1 1 1   25    8   19 o   67.138   7.4887   34.226   6.2621  ?    28.058   9.8167   38.458   8.1313   60.388   12.530   73.888   8.2046 -13.50055 14.97745     ? 
1 1 1   25    8   20 o   73.077   7.1077   39.052   6.7853  ?    35.884   10.571   41.272   8.8486   69.845   11.284   76.309   8.6452 -6.463966 14.21532     ? 
1 1 1   25    8   21 o   71.626   7.5995   39.360   6.7812  ?    31.178   10.415   45.381   8.9344   63.268   12.714   79.984   8.3279 -16.71626 15.19907     ? 
1 1 1   25    8   22 o   52.495   8.1594   22.035   5.7662  ?    14.629   8.4719   28.426   7.8704   42.550   13.341   62.439   9.3976 -19.88906 16.31885     ? 
1 1 1   25    8   23 o   95.111   6.5229   68.461   7.8043  ?    57.903   12.809   74.694   9.8419   87.471   10.918  102.750   7.1413 -15.27840 13.04588     ? 
1 1 1   25    8   24 o   78.288   6.7863   45.510   7.0252  ?    37.569   9.9493   53.406   9.9210   70.736   10.486   85.840   8.6168 -15.10380 13.57254     ? 
1 1 1   25    8   25 o   32.215   8.9636   6.7746   5.7149  ?    5.0960   8.6284   8.0866   7.6279   31.017   12.799   33.413   12.552 -2.396118 17.92715     ? 
1 1 1   25    8   26 o   32.399   8.9580   6.0671   5.6900  ?    11.938   9.0404   2.2155   7.3221   38.007   13.771   26.791   11.461 11.21649 17.91609     ? 
1 1 1   25    8   27 o   40.744   9.3952   14.002   5.9754  ?    16.977   8.5757   11.195   8.3305   44.438   13.329   37.050   13.245 7.387337 18.79045     ? 
1 1 1   25    8   28 o   24.031   7.8296  -2.6323   5.8413  ?   -0.4650   7.4774  -6.0259   9.3567   24.417   10.965   23.644   11.179 0.7729263 15.65919     ? 
1 1 1   25    8   29 o   31.146   9.1259   6.2302   6.0982  ?    4.0149   7.7641   9.7973   9.8524   27.961   11.877   34.331   13.859 -6.369865 18.25187     ? 
1 1 1   25    9    0 o   29.194   17.022   8.0153   11.043  ?    8.0153   11.043   0.0000   0.0000   29.194   17.022   29.194   17.022 0.000000 0.000000     ? 
1 1 1   25    9    1 o   41.407   9.9385   10.957   6.2196  ?    17.313   11.248   8.1582   7.4645   47.670   15.422   35.143   12.540 12.52786 19.87705     ? 
1 1 1   25    9    2 o   47.054   8.9353   19.004   6.6695  ?    25.231   7.6600  -0.5106   13.561   59.852   9.5417   34.256   15.110 25.59590 17.87053     ? 
1 1 1   25    9    3 f   55.602   7.7123   22.630   5.6112  ?    24.488   7.6746   20.495   8.2247   58.896   9.7151   52.307   11.981 6.588745 15.42451     ? 
1 1 1   25    9    4 o   84.449   6.3350   50.366   7.1090  ?    53.809   9.6624   46.302   10.497   87.919   8.1937   80.978   9.6640 6.940201 12.67002     ? 
1 1 1   25    9    5 o   38.698   8.6529   10.793   5.1399  ?    7.7831   7.2390   13.854   7.2992   34.412   12.342   42.983   12.131 -8.570606 17.30575     ? 
1 1 1   25    9    6 o   82.632   6.1519   47.792   6.8157  ?    46.867   9.4773   48.782   9.8089   81.831   8.6346   83.433   8.7651 -1.602257 12.30377     ? 
1 1 1   25    9    7 o   35.385   8.7747   8.5280   5.1424  ?    8.3550   7.0666   8.7227   7.4974   34.999   12.227   35.771   12.589 -0.7714767 17.54948     ? 
1 1 1   25    9    8 o   47.550   7.7721   17.738   5.6787  ?    3.5458   8.5991   28.715   7.5621   31.133   12.804   63.967   8.8139 -32.83400 15.54429     ? 
1 1 1   25    9    9 o   35.114   7.7993   8.6215   4.6903  ?    0.7320   7.3889   13.946   6.0700   26.855   11.501   43.373   10.538 -16.51842 15.59863     ? 
1 1 1   25    9   10 o   29.328   7.9340   4.2862   4.6501  ?   -1.4494   7.6705   7.6189   5.8470   25.517   11.304   33.139   11.136 -7.621672 15.86803     ? 
1 1 1   25    9   11 o   30.238   8.7749   3.7377   5.1133  ?    0.7444   10.795   4.6036   5.8060   31.693   13.739   28.783   10.920 2.909988 17.54987     ? 
1 1 1   25    9   12 o   89.444   7.1809   55.741   7.8969  ?    59.700   14.550   54.088   9.4022   90.677   11.963   88.211   7.9466 2.465561 14.36172     ? 
1 1 1   25    9   13 o   90.672   8.5210   66.681   8.3442  ?    46.869   15.509   74.752   9.8991   77.316   15.495  104.028   7.0945 -26.71255 17.04194     ? 
1 1 1   25    9   14 o   56.293   9.1641   29.096   6.6913  ?    10.909   13.495   35.024   7.7051   41.798   16.434   70.788   8.1151 -28.98978 18.32829     ? 
1 1 1   25    9   15 o   22.233   7.3157  -4.5159   4.4839  ?   -2.3362   8.9610  -5.2439   5.1789   26.743   12.007   17.723   8.3604 9.019972 14.63132     ? 
1 1 1   25    9   16 o   90.085   6.1661   57.238   7.3264  ?    58.562   11.487   56.331   9.5121   90.542   9.4591   89.627   7.9124 0.9141235 12.33216     ? 
1 1 1   25    9   17 o   44.019   9.2284   15.058   5.8650  ?    13.507   8.4273   16.514   8.1676   41.937   13.326   46.101   12.770 -4.163811 18.45677     ? 
1 1 1   25    9   18 o   38.803   9.0124   11.081   5.6416  ?    6.8240   8.1426   15.012   7.8238   33.567   12.884   44.039   12.605 -10.47247 18.02487     ? 
1 1 1   25    9   19 o   78.885   6.6600   43.500   6.9569  ?    51.714   10.952   37.944   9.0079   84.872   9.6205   72.899   9.2125 11.97287 13.32006     ? 
1 1 1   25    9   20 o   25.389   7.5974   1.4159   4.4513  ?    0.7017   6.7415   1.9679   5.9271   25.404   10.935   25.373   10.550 0.3105736E-01 15.19481     ? 
1 1 1   25    9   21 o   63.160   7.4433   30.283   6.0652  ?    25.855   8.8064   34.279   8.3654   57.542   11.806   68.779   9.0679 -11.23758 14.88658     ? 
1 1 1   25    9   22 o   40.828   8.6223   13.398   5.1998  ?    10.203   7.5122   16.337   7.2046   36.387   12.613   45.269   11.760 -8.881516 17.24452     ? 
1 1 1   25    9   23 o   35.094   8.6003   9.4901   5.1212  ?    5.0850   8.5943   11.915   6.3770   31.322   12.832   38.866   11.455 -7.543831 17.20068     ? 
1 1 1   25    9   24 o   36.832   9.2677   10.279   5.7359  ?    13.585   8.8738   7.9066   7.5174   40.445   13.718   33.219   12.465 7.226177 18.53533     ? 
1 1 1   25    9   25 o   26.387   7.8036   0.6505   5.0625  ?   -5.8404   7.0945   7.3844   7.2261   20.650   9.7546   32.123   12.183 -11.47285 15.60729     ? 
1 1 1   25    9   26 f   44.809   8.7961   16.291   6.0645  ?    26.307   8.8267   7.3345   8.3466   56.866   11.952   32.751   12.909 24.11553 17.59229     ? 
1 1 1   25    9   27 o   45.682   9.4850   19.081   6.6208  ?    11.888   10.204   24.311   8.7010   37.566   14.422   53.797   12.323 -16.23069 18.97006     ? 
1 1 1   25    9   28 o   31.742   8.9873   4.9706   6.2499  ?    14.820   9.5772  -2.3353   8.2484   39.601   14.197   23.882   11.024 15.71872 17.97453     ? 
1 1 1   25   10    0 f   70.429   11.928   37.162   10.298  ?    37.162   10.298   0.0000   0.0000   70.429   11.928   70.429   11.928 0.000000 0.000000     ? 
1 1 1   25   10    1 o  103.670   6.9225   77.508   8.8695  ?    72.267   15.610   80.006   10.779   99.878   11.652  107.463   7.4779 -7.584984 13.84509     ? 
1 1 1   25   10    2 o   66.406   7.7765   31.968   6.6368  ?    41.044   9.7530   24.141   9.0574   76.203   9.5421   56.609   12.282 19.59444 15.55294     ? 
1 1 1   25   10    3 o   42.537   9.1121   13.096   5.7022  ?    17.671   8.6856   9.6300   7.5594   48.081   13.108   36.993   12.661 11.08779 18.22413     ? 
1 1 1   25   10    4 o   33.618   8.4758   7.5415   4.8550  ?    4.6633   8.0909   9.1610   6.0692   31.607   12.629   35.629   11.308 -4.021978 16.95159     ? 
1 1 1   25   10    5 o   33.510   8.2900   7.5545   4.8761  ?    1.5776   8.3421   10.656   6.0096   29.020   12.318   38.000   11.097 -8.980062 16.57994     ? 
1 1 1   25   10    6 o   98.297   6.1209   67.917   7.8068  ?    66.779   12.674   68.612   9.9103   97.074   9.7335   99.520   7.4243 -2.445992 12.24178     ? 
1 1 1   25   10    7 o   56.234   9.6631   22.496   6.2322  ?    27.874   13.491   21.037   7.0269   58.818   16.455   53.650   10.136 5.168087 19.32612     ? 
1 1 1   25   10    8 o   29.060   8.3183   3.6016   4.9319  ?   -6.6015   10.913   6.2207   5.5288   27.349   12.644   30.772   10.812 -3.422729 16.63652     ? 
1 1 1   25   10    9 o   59.258   8.8757   33.691   6.8700  ?    7.9722   13.256   43.135   8.0329   39.618   16.047   78.898   7.5907 -39.27913 17.75140     ? 
1 1 1   25   10   10 o  104.662   7.0374   78.062   8.8231  ?    76.611   16.584   78.635   10.420  102.663   12.044  106.660   7.2836 -3.997055 14.07486     ? 
1 1 1   25   10   11 o   50.528   10.044   20.540   6.4581  ?    15.500   14.389   21.811   7.2268   46.446   17.281   54.609   10.243 -8.163132 20.08852     ? 
1 1 1   25   10   12 o   59.222   8.1757   27.971   6.2722  ?    14.081   9.2757   39.672   8.5138   43.192   14.008   75.252   8.4349 -32.06044 16.35137     ? 
1 1 1   25   10   13 o   35.214   7.7870   8.5173   4.8300  ?   -0.5215   7.5221   14.859   6.3005   25.863   11.335   44.566   10.680 -18.70349 15.57391     ? 
1 1 1   25   10   14 o   41.097   8.1389   13.029   5.1315  ?    5.4585   7.7511   18.937   6.8467   31.773   12.467   50.420   10.467 -18.64618 16.27787     ? 
1 1 1   25   10   15 o   40.718   7.5271   13.252   5.4652  ?   -4.5554   9.7053   21.520   6.6134   26.388   12.099   55.048   8.9570 -28.65966 15.05410     ? 
1 1 1   25   10   16 o  107.616   6.9483   87.093   9.1271  ?    72.132   15.758   94.646   11.197   98.637   11.910  116.595   7.1594 -17.95875 13.89660     ? 
1 1 1   25   10   17 o   20.812   6.7745  -3.8784   4.3439  ?   -2.6438   6.4351  -4.9119   5.8878   22.169   10.044   19.455   9.0936 2.714367 13.54897     ? 
1 1 1   25   10   18 o   39.822   10.276   10.611   6.9073  ?    7.9802   8.5869   15.435   11.627   35.147   13.293   44.497   15.675 -9.349312 20.55240     ? 
1 1 1   25   10   19 o   80.713   6.7914   46.803   7.2802  ?    44.975   9.5780   49.305   11.204   79.206   9.0155   82.220   10.159 -3.013290 13.58272     ? 
1 1 1   25   10   20 o   29.480   8.0530   4.2496   4.7754  ?    8.8804   6.9019  -0.0032   6.6143   34.632   12.085   24.329   10.647 10.30298 16.10595     ? 
1 1 1   25   10   21 o   56.620   8.0714   25.182   5.9127  ?    22.868   8.4733   27.378   8.2546   53.528   12.088   59.712   10.699 -6.184361 16.14270     ? 
1 1 1   25   10   22 o   54.893   8.3344   26.599   6.2885  ?    11.374   9.9271   36.803   8.1271   38.438   14.343   71.349   8.4923 -32.91134 16.66879     ? 
1 1 1   25   10   23 o   27.343   8.3717   1.9899   5.3052  ?   -1.1024   10.226   3.1288   6.2057   28.163   12.719   26.523   10.889 1.639450 16.74347     ? 
1 1 1   25   10   24 o   29.509   8.5623   4.7496   5.4539  ?  -12.5881   13.975   7.8646   5.9236   26.861   12.957   32.156   11.197 -5.294825 17.12451     ? 
1 1 1   25   10   25 o   23.095   7.5220  -3.1937   5.0942  ?   -0.8499   8.6377  -4.4437   6.3079   26.102   11.748   20.088   9.3969 6.013998 15.04396     ? 
1 1 1   25   10   26 o   72.480   7.9382   40.486   7.5543  ?    47.036   12.267   36.485   9.5881   76.310   11.985   68.651   10.413 7.658401 15.87645     ? 
1 1 1   25   10   27 o   40.388   9.5100   13.710   6.2386  ?    22.385   9.8227   7.8455   8.0768   48.711   14.177   32.064   12.679 16.64614 19.01994     ? 
1 1 1   25   11    0 o   25.841   14.205   6.7506   7.1081  ?    6.7506   7.1081   0.0000   0.0000   25.841   14.205   25.841   14.205 0.000000 0.000000     ? 
1 1 1   25   11    1 o   79.418   7.3494   45.019   7.7111  ?    44.924   11.944   45.087   10.097   78.919   11.284   79.917   9.4197 -0.9979706 14.69881     ? 
1 1 1   25   11    2 o   74.097   7.4592   38.727   7.3296  ?    42.690   11.434   35.962   9.5501   77.044   11.064   71.151   10.007 5.892769 14.91843     ? 
1 1 1   25   11    3 o  124.990   6.4404  108.479   10.659  ?   118.654   16.714  101.505   13.838  129.529   9.6203  120.450   8.5652 9.078270 12.88075     ? 
1 1 1   25   11    4 o   45.257   9.6433   15.223   6.4305  ?    19.770   9.5014   11.380   8.7350   50.681   13.665   39.832   13.610 10.84945 19.28650     ? 
1 1 1   25   11    5 o   35.881   7.0566   8.4277   4.9676  ?   -9.6072   8.4064   18.105   6.1578   21.827   10.399   49.935   9.5416 -28.10870 14.11320     ? 
1 1 1   25   11    6 o  106.528   6.3265   79.968   8.5076  ?    78.457   14.635   80.739   10.456  104.941   10.398  108.115   7.2101 -3.173866 12.65296     ? 
1 1 1   25   11    7 o   57.493   8.0340   22.579   5.7308  ?    31.815   10.061   18.143   6.9726   65.459   11.897   49.527   10.800 15.93128 16.06796     ? 
1 1 1   25   11    8 o   54.375   7.6871   21.797   5.3629  ?    20.404   8.5496   22.701   6.8861   51.915   12.441   56.835   9.0330 -4.920242 15.37419     ? 
1 1 1   25   11    9 o   96.742   5.8359   65.893   7.4230  ?    62.218   11.497   68.520   9.7208   93.986   9.1199   99.497   7.2839 -5.510849 11.67171     ? 
1 1 1   25   11   10 o   65.819   6.7250   30.291   5.8817  ?    34.051   9.1079   27.601   7.7033   69.153   9.8194   62.485   9.1913 6.668240 13.44992     ? 
1 1 1   25   11   11 o   76.009   6.5610   41.801   6.4935  ?    36.837   10.071   45.332   8.4951   71.479   10.505   80.540   7.8638 -9.060326 13.12199     ? 
1 1 1   25   11   12 o   79.783   6.2356   45.334   6.6059  ?    42.591   9.8617   47.566   8.8969   77.233   9.5197   82.333   8.0564 -5.099586 12.47117     ? 
1 1 1   25   11   13 o   38.654   8.4466   11.493   4.9280  ?    7.9472   7.9974   13.663   6.2572   34.778   12.894   42.531   10.914 -7.753563 16.89323     ? 
1 1 1   25   11   14 o   53.045   9.1440   22.642   6.4972  ?    17.370   10.112   26.348   8.4789   46.777   14.561   59.313   11.065 -12.53648 18.28799     ? 
1 1 1   25   11   15 o   76.555   8.6201   49.666   7.4969  ?    29.158   12.566   61.000   9.3414   59.661   15.546   93.449   7.4527 -33.78796 17.24027     ? 
1 1 1   25   11   16 o   83.058   9.1426   58.107   8.2248  ?    40.315   15.335   65.292   9.7449   69.489   16.668   96.627   7.5189 -27.13857 18.28515     ? 
1 1 1   25   11   17 o   50.865   8.0660   24.661   6.5494  ?   -2.3372   12.239   35.493   7.7528   30.831   13.920   70.900   8.1525 -40.06915 16.13195     ? 
1 1 1   25   11   18 o   37.127   8.1212   10.276   4.9125  ?    3.9067   7.2529   15.675   6.6775   29.153   11.847   45.100   11.111 -15.94728 16.24233     ? 
1 1 1   25   11   19 o   54.945   9.4924   24.838   6.9386  ?    23.303   10.155   26.182   9.5024   52.806   14.080   57.084   12.734 -4.277637 18.98479     ? 
1 1 1   25   11   20 o   38.592   9.7820   11.726   6.4881  ?    13.389   8.6801   9.6213   9.7668   40.594   13.569   36.590   14.094 4.004551 19.56409     ? 
1 1 1   25   11   21 o   47.317   9.2964   18.365   5.9990  ?    18.843   9.7809   18.076   7.5954   47.120   14.257   47.514   11.934 -0.3939209 18.59287     ? 
1 1 1   25   11   22 o   58.031   8.4785   27.482   6.2627  ?    24.176   10.238   29.459   7.9165   53.009   14.139   63.053   9.3606 -10.04454 16.95702     ? 
1 1 1   25   11   23 o   55.649   8.8274   24.911   6.7731  ?    37.581   10.226   15.011   9.0402   69.589   10.956   41.710   13.844 27.87877 17.65482     ? 
1 1 1   25   11   24 o   42.897   10.084   14.069   5.9097  ?    21.336   12.587   12.014   6.6934   47.427   16.333   38.368   11.831 9.059750 20.16734     ? 
1 1 1   25   11   25 o   53.182   9.0985   23.858   6.4063  ?    27.233   9.5873   21.136   8.6110   56.630   12.909   49.734   12.825 6.896358 18.19700     ? 
1 1 1   25   11   26 o   45.856   9.1896   19.094   6.0895  ?    14.447   8.7411   23.476   8.4880   39.677   13.614   52.036   12.347 -12.35845 18.37911     ? 
1 1 1   25   12    0 o   51.828   14.169   22.387   8.5159  ?    0.0000   0.0000   22.387   8.5159   51.828   14.169   51.828   14.169 -0.000000 0.000000     ? 
1 1 1   25   12    1 o   38.214   7.4809   9.2438   5.1381  ?   -3.4418   7.5354   20.266   7.0241   23.838   10.827   52.590   10.326 -28.75220 14.96185     ? 
1 1 1   25   12    2 o  114.082   5.7811   85.251   8.2924  ?   106.706   15.160   76.090   9.9058  123.151   9.1775  105.013   7.0327 18.13786 11.56221     ? 
1 1 1   25   12    3 o   79.065   6.2282   43.296   6.5343  ?    47.465   10.163   40.358   8.5315   82.101   9.2288   76.029   8.3661 6.072891 12.45640     ? 
1 1 1   25   12    4 o   40.133   8.3347   12.363   4.9927  ?    7.2558   8.0230   15.590   6.3782   34.381   12.882   45.886   10.580 -11.50592 16.66931     ? 
1 1 1   25   12    5 o   60.279   7.8656   27.481   6.0431  ?    21.280   9.1397   32.297   8.0551   52.746   13.002   67.812   8.8560 -15.06564 15.73123     ? 
1 1 1   25   12    6 o   99.267   6.1876   69.386   8.2021  ?    67.258   12.056   71.219   11.191   97.605   9.2092  100.930   8.2666 -3.325287 12.37520     ? 
1 1 1   25   12    7 o   69.090   6.8962   33.766   6.2829  ?    35.195   9.8992   32.803   8.1303   69.966   10.548   68.215   8.8860 1.750984 13.79243     ? 
1 1 1   25   12    8 o   68.107   7.6766   35.824   6.3889  ?    26.637   10.094   41.964   8.2522   58.747   13.139   77.467   7.9420 -18.71964 15.35315     ? 
1 1 1   25   12    9 o  102.378   5.4889   73.166   7.5317  ?    76.758   10.887   69.869   10.430  104.793   7.7457   99.963   7.7793 4.830444 10.97781     ? 
1 1 1   25   12   10 o   45.649   8.1651   15.997   5.0304  ?    13.764   7.3648   17.950   6.8874   42.399   12.257   48.898   10.790 -6.499413 16.33013     ? 
1 1 1   25   12   11 o   76.618   6.7568   41.998   6.9426  ?    41.306   9.7100   42.722   9.9303   75.987   9.5270   77.249   9.5839 -1.262802 13.51351     ? 
1 1 1   25   12   12 o   95.878   6.0248   64.618   7.7181  ?    61.109   10.378   68.962   11.546   93.101   8.3104   98.656   8.7251 -5.555283 12.04950     ? 
1 1 1   25   12   13 o   54.504   8.2794   22.454   5.8827  ?    18.330   8.0240   27.246   8.6499   48.711   12.284   60.297   11.104 -11.58566 16.55879     ? 
1 1 1   25   12   14 o   50.397   8.6400   19.664   5.8405  ?    15.712   8.2489   23.637   8.2705   44.908   12.969   55.886   11.419 -10.97764 17.27991     ? 
1 1 1   25   12   15 f   34.326   8.6744   7.8151   5.2268  ?    4.2966   7.4311   11.260   7.3530   30.024   12.066   38.627   12.466 -8.602837 17.34878     ? 
1 1 1   25   12   16 o   43.045   8.4796   14.528   5.2266  ?    10.436   7.5941   18.211   7.2045   37.358   12.690   48.731   11.250 -11.37282 16.95919     ? 
1 1 1   25   12   17 o   42.933   8.6905   15.215   5.3470  ?    10.946   8.9898   17.552   6.6514   38.047   13.741   47.820   10.644 -9.772736 17.38097     ? 
1 1 1   25   12   18 o   30.305   8.3523   5.6349   4.7684  ?    4.3551   8.2718   6.2718   5.8355   30.352   12.529   30.258   11.049 0.9409523E-01 16.70461     ? 
1 1 1   25   12   19 o   30.591   8.4770   5.5869   5.0762  ?    6.7221   7.2953   4.5212   7.0679   31.939   12.211   29.243   11.762 2.695816 16.95395     ? 
1 1 1   25   12   20 f   36.764   8.8030   9.2639   5.7516  ?    1.9475   7.9501   17.299   8.3313   27.726   11.903   45.802   12.972 -18.07535 17.60605     ? 
1 1 1   25   12   21 o   57.885   9.1069   27.435   6.7832  ?    26.031   8.7517   29.548   10.735   56.851   11.861   58.918   13.823 -2.066513 18.21377     ? 
1 1 1   25   12   22 o   32.188   8.8574   7.1695   5.5029  ?    7.7947   7.4805   6.4320   8.1238   32.733   12.400   31.643   12.651 1.090862 17.71481     ? 
1 1 1   25   12   23 o   35.456   8.9101   9.9726   5.3456  ?    8.8610   7.7034   11.005   7.4239   34.120   12.654   36.793   12.547 -2.673370 17.82023     ? 
1 1 1   25   12   24 o   43.221   9.4608   16.622   6.0636  ?    14.615   9.8727   17.837   7.6835   40.495   14.425   45.948   12.245 -5.452888 18.92163     ? 
1 1 1   25   12   25 o   61.818   9.3592   33.880   7.5285  ?    36.151   10.779   31.717   10.519   64.246   12.956   59.390   13.510 4.855865 18.71843     ? 
1 1 1   25   13    0 o  212.280   8.1003  310.110   22.988  ?    0.0000   0.0000  310.110   22.988  212.280   8.1003  212.280   8.1003 -0.000000 0.000000     ? 
1 1 1   25   13    1 o  133.358   5.6301  123.418   9.9999  ?   116.965   13.248  131.961   15.245  129.563   7.6236  137.153   8.2868 -7.589462 11.26010     ? 
1 1 1   25   13    2 o   53.997   8.9716   21.157   6.2012  ?    27.928   10.468   17.496   7.6970   60.080   13.338   47.915   12.002 12.16509 17.94312     ? 
1 1 1   25   13    3 o   74.351   6.5786   39.229   6.5533  ?    38.378   9.0222   40.178   9.5346   73.570   9.1430   75.131   9.4614 -1.561516 13.15721     ? 
1 1 1   25   13    4 o  118.833   5.5878   98.249   8.8770  ?    88.428   12.083  109.768   13.085  112.344   8.0184  125.322   7.7845 -12.97770 11.17557     ? 
1 1 1   25   13    5 o  151.810   5.3942  161.439   10.924  ?   166.868   14.865  155.066   16.106  154.957   7.1522  148.663   8.0770 6.294495 10.78848     ? 
1 1 1   25   13    6 o   45.628   8.6985   15.964   5.4763  ?    18.468   7.8819   13.627   7.6144   49.077   12.060   42.180   12.539 6.896687 17.39707     ? 
1 1 1   25   13    7 o   71.187   6.8987   36.446   6.5487  ?    40.764   9.2739   32.151   9.2487   75.691   9.1347   66.684   10.340 9.007225 13.79737     ? 
1 1 1   25   13    8 o  122.782   5.5502  105.212   9.1051  ?    93.194   12.472  118.927   13.324  115.152   8.0747  130.411   7.6171 -15.25922 11.10047     ? 
1 1 1   25   13    9 o  134.138   5.7538  126.564   10.343  ?   127.248   14.956  125.937   14.320  134.359   8.2988  133.917   7.9721 0.4422607 11.50758     ? 
1 1 1   25   13   10 o   90.426   6.0631   57.978   7.3338  ?    61.288   10.234   54.485   10.515   93.298   8.1781   87.555   8.9534 5.742699 12.12621     ? 
1 1 1   25   13   11 o   84.856   6.9575   51.371   7.8661  ?    43.926   10.659   60.275   11.656   77.948   10.195   91.764   9.4703 -13.81638 13.91497     ? 
1 1 1   25   13   12 o   88.907   6.9186   57.478   8.0274  ?    60.135   10.411   53.580   12.607   92.253   8.4134   85.560   10.986 6.693222 13.83712     ? 
1 1 1   25   13   13 o   60.263   7.9948   27.404   6.2348  ?    28.973   8.2939   25.366   9.4542   63.403   9.7528   57.123   12.671 6.279835 15.98966     ? 
1 1 1   25   13   14 o   47.312   8.8718   17.473   5.8314  ?    13.068   8.0495   22.337   8.4594   40.973   13.024   53.651   12.050 -12.67762 17.74353     ? 
1 1 1   25   13   15 o   62.757   7.9785   30.017   6.4869  ?    30.331   8.5961   29.602   9.8862   64.245   9.9756   61.269   12.454 2.975925 15.95697     ? 
1 1 1   25   13   16 o   36.601   8.3359   10.452   4.9440  ?    5.5749   7.5750   14.071   6.5255   30.928   12.264   42.274   11.294 -11.34660 16.67177     ? 
1 1 1   25   13   17 f   34.088   7.9187   6.9188   4.7012  ?    15.585   7.2324   0.5782   6.1864   44.126   11.933   24.049   10.413 20.07726 15.83737     ? 
1 1 1   25   13   18 o   44.741   9.5413   16.305   6.0923  ?    18.439   9.7395   14.934   7.8085   46.643   14.252   42.839   12.689 3.804665 19.08259     ? 
1 1 1   25   13   19 o   24.216   7.5504  -0.2033   4.8164  ?   -6.0472   8.6062   2.4617   5.8117   23.162   10.880   25.271   10.472 -2.108530 15.10086     ? 
1 1 1   25   13   20 o   86.423   6.6718   56.995   7.4729  ?    49.075   11.542   62.711   9.8058   79.774   10.787   93.072   7.8548 -13.29879 13.34350     ? 
1 1 1   25   13   21 f   35.868   9.4690   10.080   6.0608  ?    10.220   7.8222   9.8702   9.5871   35.804   12.831   35.931   13.929 -0.1264839 18.93808     ? 
1 1 1   25   13   22 o   30.019   8.0812   4.0650   5.1955  ?   -3.9270   7.4254   11.730   7.2721   22.302   10.353   37.736   12.411 -15.43397 16.16248     ? 
1 1 1   25   13   23 o   38.555   7.8279   11.999   5.3174  ?    0.2896   8.0024   21.257   7.1154   25.705   11.458   51.404   10.669 -25.69975 15.65588     ? 
1 1 1   25   13   24 o   40.458   8.3208   14.809   5.9478  ?    1.6515   9.4101   23.563   7.6755   27.720   12.385   53.197   11.115 -25.47696 16.64159     ? 
1 1 1   25   14    0 o   90.615   10.269   59.156   12.068  ?    0.0000   0.0000   59.156   12.068   90.615   10.269   90.615   10.269 -0.000000 0.000000     ? 
1 1 1   25   14    1 o   78.592   6.8332   43.942   7.1736  ?    48.094   10.756   40.615   9.6272   81.840   9.7990   75.344   9.5264 6.495850 13.66646     ? 
1 1 1   25   14    2 o  143.296   5.7209  143.482   10.927  ?   152.022   16.571  136.912   14.535  146.775   8.4172  139.818   7.7503 6.956177 11.44184     ? 
1 1 1   25   14    3 o  126.838   6.8570  116.220   11.486  ?   121.276   15.225  109.543   17.497  130.888   8.6723  122.788   10.624 8.099594 13.71396     ? 
1 1 1   25   14    4 o   70.810   9.0873   44.705   7.7165  ?    59.237   9.7409   20.221   12.644   91.880   7.9041   49.741   16.366 42.13984 18.17464     ? 
1 1 1   25   14    5 o   21.289   7.0267  -5.1828   4.8631  ?   -2.3293   5.8964 -11.2531   8.6001   21.377   9.6559   21.202   10.211 0.1748791 14.05335     ? 
1 1 1   25   14    6 o  101.800   7.1105   74.890   9.5422  ?    75.670   12.471   73.788   14.820  103.142   9.0146  100.458   10.999 2.683617 14.22101     ? 
1 1 1   25   14    7 o   55.082   9.1521   24.644   6.8036  ?    29.354   8.6826   17.151   10.951   63.743   10.155   46.421   15.229 17.32141 18.30426     ? 
1 1 1   25   14    8 o  170.014   5.4662  203.114   12.365  ?   207.534   16.601  197.606   18.531  172.608   7.1705  167.420   8.2523 5.187500 10.93238     ? 
1 1 1   25   14    9 o   88.660   6.7868   57.023   7.8653  ?    42.995   11.070   71.326   11.178   76.777   10.749  100.543   8.2884 -23.76636 13.57363     ? 
1 1 1   25   14   10 o   49.176   8.5478   18.676   5.5975  ?    18.177   7.8269   19.197   8.0085   48.502   12.077   49.851   12.099 -1.348915 17.09556     ? 
1 1 1   25   14   11 o   32.990   8.5082   7.1171   4.9677  ?    4.8027   6.9475   9.5384   7.1059   29.933   11.784   36.047   12.276 -6.114187 17.01635     ? 
1 1 1   25   14   12 o   37.506   8.5181   10.387   5.1553  ?    5.4769   7.3269   15.200   7.2551   30.943   12.127   44.070   11.966 -13.12695 17.03621     ? 
1 1 1   25   14   13 o   79.413   6.2965   47.017   6.4489  ?    37.283   9.7799   54.505   8.5780   70.947   10.277   87.879   7.2774 -16.93222 12.59290     ? 
1 1 1   25   14   14 o   33.986   8.4991   7.7900   4.7074  ?    11.843   7.9177   5.5743   5.8544   38.652   12.959   29.319   11.000 9.332869 16.99820     ? 
1 1 1   25   14   15 o   39.234   8.3923   12.222   5.1820  ?    6.1699   7.6727   17.297   7.0266   31.608   12.403   46.860   11.309 -15.25186 16.78457     ? 
1 1 1   25   14   16 o   25.266   7.6782   0.8419   4.6973  ?    3.0472   7.0041  -0.9608   6.3326   27.611   11.474   22.921   10.206 4.689772 15.35637     ? 
1 1 1   25   14   17 o   52.178   8.6729   22.136   5.9932  ?    19.218   8.5624   24.937   8.3914   48.187   12.964   56.170   11.524 -7.982903 17.34576     ? 
1 1 1   25   14   18 o   43.188   8.2274   15.143   5.6404  ?    4.7777   8.1177   24.819   7.8429   30.140   12.423   56.236   10.790 -26.09646 16.45488     ? 
1 1 1   25   14   19 o   56.545   8.8187   28.103   6.4523  ?    20.127   10.844   32.475   8.0279   46.981   15.136   66.108   9.0536 -19.12753 17.63746     ? 
1 1 1   25   14   20 o   39.889   9.5673   10.976   5.7610  ?    21.421   10.806   6.8288   6.8096   48.578   15.040   31.200   11.828 17.37840 19.13452     ? 
1 1 1   25   14   21 o   37.110   8.2466   9.7234   5.1255  ?    19.132   7.8152   2.6222   6.7896   47.847   12.154   26.374   11.149 21.47342 16.49327     ? 
1 1 1   25   14   22 o   24.268   7.5882   0.0600   4.9406  ?   -2.7297   6.8848   3.0219   7.0942   21.842   10.079   26.693   11.346 -4.851101 15.17642     ? 
1 1 1   25   14   23 o   19.233   6.4649  -6.3504   4.5600  ?   -2.0693   6.7192 -10.0056   6.2086   21.848   10.036   16.619   8.1521 5.229507 12.92986     ? 
1 1 1   25   15    0 o   92.986   12.827   64.425   15.131  ?    0.0000   0.0000   64.425   15.131   92.986   12.827   92.986   12.827 -0.000000 0.000000     ? 
1 1 1   25   15    1 o  179.758   8.3521  239.945   20.077  ?   256.094   28.159  223.247   28.633  186.727   11.243  172.790   12.354 13.93660 16.70423     ? 
1 1 1   25   15    2 o   54.268   10.532   26.133   8.2425  ?    13.782   15.213   31.266   9.8066   44.290   17.437   64.247   11.815 -19.95671 21.06320     ? 
1 1 1   25   15    3 o   47.146   10.559   17.863   7.9204  ?    10.491   11.884   23.755   10.624   39.876   15.494   54.416   14.350 -14.53942 21.11889     ? 
1 1 1   25   15    4 f   58.790   9.2272   26.501   7.0200  ?    30.327   10.891   23.782   9.1817   62.207   13.445   55.373   12.641 6.834011 18.45432     ? 
1 1 1   25   15    5 o   39.294   9.0390   11.744   5.6047  ?    8.2676   8.5335   14.382   7.4325   35.429   13.283   43.159   12.263 -7.729496 18.07798     ? 
1 1 1   25   15    6 o  106.868   6.0327   81.118   8.6283  ?    77.908   12.441   84.094   11.977  104.595   8.8678  109.142   8.1815 -4.546906 12.06543     ? 
1 1 1   25   15    7 o   66.989   6.7941   31.770   6.0352  ?    39.241   9.1927   26.110   8.0009   73.949   9.2680   60.028   9.9371 13.92138 13.58829     ? 
1 1 1   25   15    8 o   31.800   7.9354   6.2224   4.7443  ?   -0.4830   7.2132   11.335   6.2983   25.100   11.048   38.501   11.394 -13.40168 15.87089     ? 
1 1 1   25   15    9 o   41.836   7.8735   12.547   4.7387  ?    20.904   7.3847   6.6964   6.1785   52.296   10.882   31.377   11.382 20.91957 15.74708     ? 
1 1 1   25   15   10 o   40.005   8.0627   12.850   4.7184  ?    8.4834   7.2983   15.986   6.1847   34.300   12.382   45.710   10.331 -11.41013 16.12533     ? 
1 1 1   25   15   11 o   19.886   6.4861  -3.2807   4.0051  ?   -5.0534   6.2783  -2.0642   5.2007   19.885   9.3250   19.887   9.0179 -0.2252579E-02 12.97223     ? 
1 1 1   25   15   12 f   28.318   8.0668   3.3720   4.9387  ?   -0.7468   7.0884   7.2575   6.8847   24.347   10.822   32.288   11.965 -7.940836 16.13352     ? 
1 1 1   25   15   13 o  128.006   5.7205  117.303   9.8084  ?   111.818   13.452  123.531   14.333  124.880   8.0308  131.133   8.1488 -6.252716 11.44096     ? 
1 1 1   25   15   14 o   62.759   8.2023   30.507   6.7079  ?    37.128   9.8012   24.672   9.2002   70.369   10.384   55.150   12.700 15.21972 16.40466     ? 
1 1 1   25   15   15 o   54.598   8.6243   24.144   6.1710  ?    26.960   8.6804   21.267   8.7745   58.443   11.483   50.752   12.871 7.690445 17.24868     ? 
1 1 1   25   15   16 o   53.066   8.8125   23.257   6.1684  ?    22.161   8.8059   24.314   8.6431   51.520   12.800   54.612   12.116 -3.092003 17.62506     ? 
1 1 1   25   15   17 o   39.617   8.5632   13.044   4.9683  ?    11.906   7.8070   13.819   6.4409   37.960   12.867   41.275   11.302 -3.315392 17.12634     ? 
1 1 1   25   15   18 o   24.840   7.5241   1.3638   4.3375  ?    2.9709   7.1120   0.4120   5.4733   27.260   11.462   22.419   9.7509 4.841303 15.04811     ? 
1 1 1   25   15   19 o   60.381   8.1364   29.675   6.3606  ?    22.540   9.1421   36.369   8.8551   51.269   13.212   69.492   9.5002 -18.22289 16.27284     ? 
1 1 1   25   15   20 o   46.490   10.302   19.516   6.8672  ?    23.081   11.874   17.723   8.4179   48.264   15.858   44.716   13.156 3.547775 20.60487     ? 
1 1 1   25   15   21 o   95.067   6.2042   69.347   7.8149  ?    62.451   11.495   75.274   10.656   89.562   9.5688  100.572   7.8997 -11.01000 12.40840     ? 
1 1 1   25   16    0 o  107.268   13.348   86.300   18.403  ?    86.300   18.403   0.0000   0.0000  107.268   13.348  107.268   13.348 0.000000 0.000000     ? 
1 1 1   25   16    1 o  111.963   7.2665   92.998   10.454  ?    87.751   17.057   96.156   13.231  107.878   11.788  116.048   8.5002 -8.170242 14.53308     ? 
1 1 1   25   16    2 o  128.764   10.009  130.877   16.359  ?   132.265   27.686  130.133   20.277  125.896   16.396  131.633   11.484 -5.737114 20.01782     ? 
1 1 1   25   16    3 o   58.222   11.075   26.540   7.5520  ?    33.518   17.053   24.838   8.4229   59.704   18.955   56.740   11.462 2.964298 22.15097     ? 
1 1 1   25   16    4 o  103.085   6.3867   76.843   8.8307  ?    76.929   12.495   76.756   12.482  103.143   9.0317  103.026   9.0326 0.1166992 12.77336     ? 
1 1 1   25   16    5 o   83.604   6.2011   49.308   6.8645  ?    61.647   10.569   40.304   9.0281   92.625   8.5069   74.582   9.0247 18.04228 12.40212     ? 
1 1 1   25   16    6 o   58.865   8.8600   27.374   6.7459  ?    25.193   8.9915   30.183   10.203   56.340   12.248   61.390   12.806 -5.049938 17.72005     ? 
1 1 1   25   16    7 o   90.289   6.6920   59.821   8.1031  ?    58.474   11.370   61.212   11.551   89.226   9.5005   91.352   9.4271 -2.126396 13.38400     ? 
1 1 1   25   16    8 o   25.000   7.5625  -0.8389   4.7429  ?    5.5513   7.2038  -5.7283   6.3013   30.507   12.003   19.492   9.2032 11.01443 15.12505     ? 
1 1 1   25   16    9 o   45.041   8.9145   15.556   5.3057  ?    19.683   9.4541   13.658   6.4103   48.450   13.852   41.632   11.224 6.818329 17.82891     ? 
1 1 1   25   16   10 o   86.822   7.0574   53.933   8.0517  ?    66.946   13.092   46.017   10.211   94.654   10.312   78.990   9.6379 15.66429 14.11477     ? 
1 1 1   25   16   11 o   59.182   8.5355   33.148   6.3590  ?    14.251   11.300   41.905   7.6926   41.624   15.348   76.739   7.4736 -35.11563 17.07093     ? 
1 1 1   25   16   12 o   83.960   8.0038   57.306   7.6594  ?    46.134   13.641   62.450   9.2564   74.272   14.211   93.649   7.3691 -19.37688 16.00764     ? 
1 1 1   25   16   13 o  116.440   6.1199  101.619   9.0227  ?    90.312   14.880  108.193   11.347  109.362   10.144  123.518   6.8487 -14.15635 12.23979     ? 
1 1 1   25   16   14 o   70.551   6.8178   36.636   6.2804  ?    40.876   10.302   34.129   7.9229   73.009   10.520   68.093   8.6747 4.916214 13.63556     ? 
1 1 1   25   16   15 o   33.628   8.3928   7.3608   4.6836  ?    13.876   7.9505   3.8983   5.7961   40.564   12.949   26.692   10.681 13.87183 16.78569     ? 
1 1 1   25   16   16 o   20.730   6.3739  -2.0181   3.8667  ?  -13.0969   6.7345   3.4303   4.7228   16.667   8.2359   24.794   9.7302 -8.127287 12.74782     ? 
1 1 1   25   16   17 o   37.515   8.7332   11.662   5.5073  ?    5.6489   8.4346   16.130   7.2712   30.981   12.704   44.048   11.987 -13.06785 17.46650     ? 
1 1 1   25   16   18 o   39.783   9.1610   13.775   5.6473  ?    15.796   8.0636   11.829   7.9115   42.396   12.971   37.170   12.940 5.226173 18.32195     ? 
1 1 1   25   16   19 o   36.000   8.5564   10.671   5.4017  ?    4.0351   7.7360   16.984   7.5457   28.069   11.886   43.931   12.312 -15.86127 17.11283     ? 
1 1 1   25   17    0 o  119.373   8.0363  100.110   12.733  ?    0.0000   0.0000  100.110   12.733  119.373   8.0363  119.373   8.0363 -0.000000 0.000000     ? 
1 1 1   25   17    1 o   96.116   6.2320   66.793   8.0138  ?    72.344   11.849   62.112   10.880   99.742   8.8566   92.490   8.7700 7.252075 12.46400     ? 
1 1 1   25   17    2 o   93.792   6.1257   63.846   7.6911  ?    60.728   11.007   66.821   10.751   91.282   8.9900   96.302   8.3233 -5.020416 12.25142     ? 
1 1 1   25   17    3 o  103.932   7.3139   77.699   8.5734  ?    86.541   18.008   75.108   9.7492  104.747   12.818  103.117   7.0488 1.630829 14.62789     ? 
1 1 1   25   17    4 f   61.808   9.6864   27.277   6.7776  ?    41.215   14.565   23.425   7.6571   68.496   16.121   55.121   10.743 13.37545 19.37284     ? 
1 1 1   25   17    5 o   31.367   7.9180   7.0669   4.6170  ?   -2.3448   9.1580   10.274   5.3461   26.262   11.931   36.471   10.413 -10.20946 15.83606     ? 
1 1 1   25   17    6 o   58.622   7.4597   26.478   5.5940  ?    24.039   8.6432   28.236   7.3382   54.911   12.065   62.334   8.7769 -7.422642 14.91947     ? 
1 1 1   25   17    7 o   47.221   8.5931   18.043   5.5784  ?    22.349   7.9144   13.791   7.8640   53.281   11.418   41.162   12.845 12.11966 17.18620     ? 
1 1 1   25   17    8 o   96.415   5.9782   67.328   7.7255  ?    63.980   10.749   70.905   11.110   93.867   8.5379   98.964   8.3701 -5.096466 11.95630     ? 
1 1 1   25   17    9 f   44.685   8.1524   16.609   4.9944  ?    12.547   7.8792   19.337   6.4575   39.187   12.920   50.182   9.9453 -10.99519 16.30481     ? 
1 1 1   25   17   10 o   73.549   6.9719   42.819   6.2541  ?    31.323   9.6045   51.281   8.2406   62.410   11.908   84.688   7.2546 -22.27737 13.94378     ? 
1 1 1   25   17   11 o   67.002   6.5503   32.974   5.8114  ?    36.656   9.1247   30.461   7.5378   69.735   9.7554   64.270   8.7441 5.465187 13.10064     ? 
1 1 1   25   17   12 o   39.288   8.7123   12.031   5.0658  ?    16.971   8.1863   8.9652   6.4488   44.712   12.922   33.863   11.689 10.84863 17.42454     ? 
1 1 1   25   17   13 o   44.686   8.4270   15.649   5.0444  ?    20.584   8.2754   12.732   6.3633   49.747   12.436   39.625   11.376 10.12215 16.85391     ? 
1 1 1   25   17   14 o   79.457   6.4443   46.756   6.6788  ?    48.174   10.790   45.875   8.5038   79.508   10.118   79.406   7.9843 0.1023483 12.88852     ? 
1 1 1   25   17   15 o   55.757   8.2123   26.610   5.7577  ?    20.562   9.6883   29.912   7.1591   47.847   14.124   63.666   8.3834 -15.81964 16.42462     ? 
1 1 1   25   17   16 o   47.210   7.9378   20.153   5.2608  ?    11.215   8.6696   25.363   6.6186   36.195   13.424   58.225   8.4750 -22.02977 15.87560     ? 
1 1 1   25   17   17 o   35.671   9.1723   10.485   5.2306  ?    13.058   10.140   9.5521   6.1056   37.574   14.389   33.768   11.379 3.806221 18.34458     ? 
1 1 1   25   18    0 f  130.723   7.3944  119.410   12.870  ?   119.410   12.870   0.0000   0.0000  130.723   7.3944  130.723   7.3944 0.000000 0.000000     ? 
1 1 1   25   18    1 o   61.942   7.9207   30.404   6.3008  ?    33.685   8.4391   26.272   9.4712   67.420   9.3322   56.465   12.801 10.95468 15.84137     ? 
1 1 1   25   18    2 f   89.578   5.8565   58.515   6.9906  ?    51.694   9.9277   65.224   9.8453   83.917   8.8201   95.240   7.7070 -11.32275 11.71291     ? 
1 1 1   25   18    3 o   43.469   8.3636   15.015   4.8295  ?    16.693   8.2486   14.139   5.9573   44.581   12.996   42.356   10.531 2.225773 16.72725     ? 
1 1 1   25   18    4 o   62.649   7.3712   29.916   5.7364  ?    31.009   9.7233   29.333   7.1044   61.883   12.148   63.414   8.3526 -1.530457 14.74238     ? 
1 1 1   25   18    5 o   47.544   8.9548   18.271   5.5482  ?    21.037   9.7533   16.948   6.7461   49.067   14.083   46.022   11.065 3.045185 17.90953     ? 
1 1 1   25   18    6 f  113.126   6.1098   95.746   8.8399  ?    87.520   14.412  100.708   11.192  107.464   9.9987  118.789   7.0247 -11.32539 12.21964     ? 
1 1 1   25   18    7 o   67.391   6.5610   33.606   5.8716  ?    36.062   9.0663   31.831   7.7060   69.113   9.7801   65.670   8.7486 3.443535 13.12205     ? 
1 1 1   25   18    8 o   60.562   7.1752   27.664   5.6631  ?    31.811   8.8229   24.760   7.3851   64.599   10.183   56.525   10.112 8.073799 14.35048     ? 
1 1 1   25   18    9 o   66.482   7.7262   34.928   6.4707  ?    46.684   9.2878   23.841   9.0199   79.589   8.7003   53.375   12.770 26.21421 15.45233     ? 
1 1 1   25   18   10 o   74.159   7.1023   41.604   7.0360  ?    43.585   10.510   39.994   9.4714   75.454   10.385   72.865   9.6911 2.589462 14.20453     ? 
1 1 1   25   18   11 o  136.238   5.2439  134.914   9.4697  ?   121.981   14.001  145.819   12.856  129.292   8.0736  143.184   6.6942 -13.89235 10.48786     ? 
1 1 1   25   18   12 o   47.483   8.2250   18.244   5.0868  ?    20.537   8.2502   16.838   6.4611   49.229   12.478   45.737   10.719 3.491455 16.44996     ? 
1 1 1   25   18   13 o   30.336   7.9622   6.9208   4.2497  ?    6.0113   7.1668   7.4139   5.2776   29.884   11.904   30.788   10.577 -0.9032707 15.92430     ? 
1 1 1   25   18   14 o   31.223   6.3814   6.6358   4.2056  ?  -10.0447   7.2194   15.204   5.1741   18.423   8.9843   44.022   9.0647 -25.59924 12.76271     ? 
1 1 1   25   18   15 o   47.576   8.5743   18.837   5.3478  ?    24.553   8.9019   15.609   6.6895   52.513   12.763   42.640   11.453 9.872555 17.14865     ? 
1 1 1   25   19    0 o   51.770   14.150   23.308   8.4949  ?    23.308   8.4949   0.0000   0.0000   51.770   14.150   51.770   14.150 0.000000 0.000000     ? 
1 1 1   25   19    1 o   26.466   7.7217   3.1197   4.4576  ?    2.1470   6.3066   4.0908   6.3014   25.427   10.747   27.505   11.090 -2.078539 15.44342     ? 
1 1 1   25   19    2 o   29.211   7.7387   5.6037   4.1825  ?    7.9372   5.9679   3.3513   5.8633   32.278   11.239   26.143   10.641 6.134926 15.47749     ? 
1 1 1   25   19    3 o   55.071   8.2166   23.994   5.8242  ?    28.317   9.0615   20.951   7.6026   59.155   11.834   50.988   11.402 8.167282 16.43324     ? 
1 1 1   25   19    4 o   30.515   6.6850   4.9546   4.3929  ?  -10.7639   7.2358   14.130   5.5283   18.486   9.0103   42.543   9.8777 -24.05786 13.36992     ? 
1 1 1   25   19    5 o   33.909   8.8299   7.7014   4.9850  ?    12.950   8.9874   5.3692   5.9911   39.122   13.781   28.695   11.043 10.42650 17.65980     ? 
1 1 1   25   19    6 o   32.728   6.9914   8.0469   4.1996  ?   -2.0550   6.7816   14.331   5.3486   22.480   10.234   42.977   9.5285 -20.49694 13.98282     ? 
1 1 1   25   19    7 o  118.122   5.9209  101.798   9.0387  ?   106.691   15.001   99.008   11.325  118.945   9.4027  117.300   7.1983 1.644012 11.84176     ? 
1 1 1   25   19    8 o   54.090   8.4803   26.274   5.7617  ?    18.750   10.454   29.556   6.9052   44.820   14.888   63.361   8.1251 -18.54063 16.96057     ? 
1 1 1   25   19    9 o   58.394   7.2248   26.596   5.4753  ?    28.882   8.4895   24.968   7.1646   59.618   11.022   57.170   9.3433 2.448528 14.44960     ? 
1 1 1   25   19   10 o   38.844   8.8716   13.065   5.1877  ?    14.806   8.2005   11.903   6.6984   40.462   13.174   37.225   11.886 3.236450 17.74326     ? 
1 1 1   25   19   11 o   16.462   5.5778  -5.2137   3.4300  ?   -5.7941   5.5046  -4.8453   4.3854   17.364   8.3119   15.560   7.4403 1.804358 11.15553     ? 
1 1 1   25   20    0 o   18.541   11.985   1.2454   6.9830  ?    0.0000   0.0000   1.2454   6.9830   18.541   11.985   18.541   11.985 -0.000000 0.000000     ? 
1 1 1   25   20    1 o   18.270   5.7622  -3.2745   3.1917  ?    2.5013   4.5498  -8.8707   4.4785   22.920   9.3567   13.620   6.7279 9.299914 11.52446     ? 
1 1 1   25   20    2 o   20.478   6.0945  -3.0577   3.5762  ?  -12.8384   5.2659   5.3145   4.8720   13.737   6.8682   27.219   10.070 -13.48268 12.18898     ? 
1 1 1   25   20    3 o   19.801   6.2998  -1.0271   3.4990  ?   -0.3885   5.1540  -1.5730   4.7654   20.698   9.2128   18.904   8.5951 1.794790 12.59967     ? 
1 1 1   25   20    4 o   26.244   7.4436   4.2085   3.9684  ?    1.9112   6.9200   5.3343   4.8441   25.330   10.990   27.159   10.042 -1.828903 14.88726     ? 
1 1 1   25   20    5 o   85.138   7.9160   61.904   7.4865  ?    51.102   13.728   66.476   8.9317   74.727   14.216   95.549   6.9692 -20.82202 15.83198     ? 
1 1 1   25   20    6 o   63.058   7.0420   31.839   5.6994  ?    29.341   8.6196   33.779   7.5972   59.315   11.246   66.801   8.4790 -7.485809 14.08406     ? 
1 1 1   26    0    0 o   33.112   17.451   11.167   10.315  ?    0.0000   0.0000   11.167   10.315   33.112   17.451   33.112   17.451 -0.000000 0.000000     ? 
1 1 1   26    0    1 o   99.659   11.088   81.208   10.848  ?    88.376   12.751   62.425   20.640  112.719   8.5468   86.599   20.463 -0.000000 0.000000     ? 
1 1 1   26    0    2 o   45.868   12.692   20.036   7.1610  ?    19.304   8.6223   21.662   12.857   46.301   15.548   45.436   20.066 -0.000000 0.000000     ? 
1 1 1   26    0    3 o   30.353   11.792   9.1273   6.5851  ?    11.291   11.487   8.0685   8.0367   32.718   18.032   27.987   15.200 0.000000 0.000000     ? 
1 1 1   26    0    4 o   62.065   12.372   32.935   8.3645  ?    32.819   9.9919   33.205   15.291   65.372   12.798   58.759   21.178 -0.000000 0.000000     ? 
1 1 1   26    0    5 o   54.558   11.574   31.893   8.5447  ?    12.864   15.541   40.138   10.230   35.222   20.342   73.895   11.049 0.000000 0.000000     ? 
1 1 1   26    0    6 f  122.102   8.6516  106.870   12.221  ?   107.472   23.089  106.636   14.405  120.392   14.913  123.812   8.7751 0.000000 0.000000     ? 
1 1 1   26    0    7 o  117.841   8.5101   97.118   11.730  ?   105.966   22.327   93.745   13.786  119.829   14.448  115.853   8.9965 0.000000 0.000000     ? 
1 1 1   26    0    8 o   35.866   12.432   13.725   6.9617  ?    12.455   12.783   14.261   8.3008   34.130   18.945   37.603   16.104 0.000000 0.000000     ? 
1 1 1   26    0    9 o   37.743   9.6853   3.8540   6.2370  ?    31.358   11.677  -7.1254   7.3776   61.015   16.508   14.472   10.135 0.000000 0.000000     ? 
1 1 1   26    0   10 o   27.158   11.286   6.0344   6.3037  ?    9.3669   11.988   4.7609   7.4109   30.851   17.845   23.465   13.822 0.000000 0.000000     ? 
1 1 1   26    0   11 o   39.507   12.813   15.872   7.0528  ?    15.269   8.3880   17.326   13.029   39.345   16.115   39.670   19.924 -0.000000 0.000000     ? 
1 1 1   26    0   12 o   29.771   11.946   8.3016   6.7122  ?    7.4345   7.8361   10.691   13.008   27.052   14.899   32.490   18.677 -0.000000 0.000000     ? 
1 1 1   26    0   13 o   31.162   11.678   3.6466   6.7281  ?   -2.8545   7.8557   21.543   13.034   17.378   11.708   44.946   20.210 -0.000000 0.000000     ? 
1 1 1   26    0   14 o   21.018   9.8832  -0.9552   6.4566  ?   -1.2654   7.4853  -0.0536   12.761   17.923   11.869   24.113   15.806 -0.000000 0.000000     ? 
1 1 1   26    0   15 o   44.562   14.140   19.619   8.1692  ?    25.295   16.432   17.755   9.4153   46.954   22.569   42.171   17.040 0.000000 0.000000     ? 
1 1 1   26    0   16 o   84.493   11.701   55.929   9.9852  ?    55.257   11.545   57.922   19.891   87.525   10.196   81.461   21.064 -0.000000 0.000000     ? 
1 1 1   26    0   17 o  100.223   10.590   74.790   12.321  ?    71.701   14.921   81.411   21.846   99.155   11.639  101.292   17.696 -0.000000 0.000000     ? 
1 1 1   26    0   18 f  112.470   10.005   95.632   11.955  ?    97.191   13.863   91.108   23.615  117.706   8.8976  107.235   17.924 -0.000000 0.000000     ? 
1 1 1   26    0   19 o   49.872   13.648   24.681   8.2568  ?    24.477   9.5708   25.276   16.327   53.120   15.472   46.625   22.488 -0.000000 0.000000     ? 
1 1 1   26    0   20 o   33.440   12.757   12.147   7.4274  ?    12.910   14.500   11.875   8.6480   33.993   19.641   32.887   16.283 0.000000 0.000000     ? 
1 1 1   26    0   21 o   16.531   11.143  -2.3083   7.1312  ?    0.0000   0.0000  -2.3083   7.1312   16.531   11.143   16.531   11.143 0.000000 0.000000     ? 
1 1 1   26    0   22 f   23.950   14.252   5.3810   8.0212  ?    0.0000   0.0000   5.3810   8.0212   23.950   14.252   23.950   14.252 0.000000 0.000000     ? 
1 1 1   26    0   23 o   40.978   11.765   19.924   8.1541  ?    4.4384   15.742   25.602   9.5326   27.821   17.988   54.134   15.170 0.000000 0.000000     ? 
1 1 1   26    0   24 o   25.738   12.041   1.6748   10.715  ?    2.9511   13.698  -0.3366   17.197   25.476   16.586   25.999   17.459 0.000000 0.000000     ? 
1 1 1   26    0   25 f   27.763   12.524   6.2530   9.5879  ?    5.9998   11.341   6.8874   17.952   25.983   16.155   29.544   19.141 0.000000 0.000000     ? 
1 1 1   26    0   26 o   20.289   9.6342  -1.7252   7.2971  ?    0.2501   11.123  -3.2178   9.6687   21.914   14.497   18.664   12.693 0.000000 0.000000     ? 
1 1 1   26    0   27 o   37.080   12.656   15.676   8.5473  ?    26.119   12.261   5.8034   11.922   48.450   19.423   25.710   16.232 0.000000 0.000000     ? 
1 1 1   26    0   28 o   57.201   13.626   33.992   9.3571  ?    30.886   12.772   37.591   13.748   53.446   19.391   60.957   19.149 -0.000000 0.000000     ? 
1 1 1   26    1    0 o   25.611   14.201   6.5390   7.1740  ?    0.0000   0.0000   6.5390   7.1740   25.611   14.201   25.611   14.201 -0.000000 0.000000     ? 
1 1 1   26    1    1 o  106.844   5.2627   78.951   7.5415  ?    80.028   10.719   77.895   10.612  107.572   7.4291  106.117   7.4560 1.455215 10.52537     ? 
1 1 1   26    1    2 o   41.599   6.5903   10.768   4.8321  ?    26.020   6.9073  -3.8517   6.7624   61.066   8.4330   22.131   10.130 38.93559 13.18068     ? 
1 1 1   26    1    3 o  122.422   5.1497  103.571   8.4561  ?   103.926   11.965  103.216   11.953  122.637   7.2738  122.208   7.2918 0.4288712 10.29950     ? 
1 1 1   26    1    4 o  143.061   5.0421  141.359   9.6624  ?   150.384   13.729  132.501   13.601  147.701   6.9300  138.421   7.3256 9.279984 10.08414     ? 
1 1 1   26    1    5 f  116.986   5.2411   94.735   8.2235  ?    96.195   11.682   93.300   11.578  117.891   7.3877  116.080   7.4363 1.811256 10.48223     ? 
1 1 1   26    1    6 o   58.307   7.4726   24.761   5.6828  ?    26.032   7.7582   23.290   8.3474   60.690   9.5306   55.923   11.512 4.767048 14.94524     ? 
1 1 1   26    1    7 o   44.342   8.2378   14.660   5.0433  ?    18.485   7.2786   11.127   6.9944   49.815   11.169   38.870   12.112 10.94497 16.47554     ? 
1 1 1   26    1    8 o   69.483   6.8223   35.007   5.9588  ?    46.145   8.5477   24.476   8.3113   81.472   7.8220   57.495   11.180 23.97734 13.64462     ? 
1 1 1   26    1    9 o   83.384   5.9175   48.698   6.5747  ?    55.297   9.3500   42.243   9.2470   89.201   7.8148   77.567   8.8879 11.63394 11.83494     ? 
1 1 1   26    1   10 o  109.417   5.6804   83.625   8.2641  ?    80.567   12.387   86.077   11.094  107.315   8.6059  111.519   7.4166 -4.203613 11.36079     ? 
1 1 1   26    1   11 o   63.473   7.0908   29.279   5.7451  ?    22.080   8.0834   36.628   8.1669   54.504   11.422   72.442   8.4050 -17.93828 14.18155     ? 
1 1 1   26    1   12 o   44.249   13.077   8.0850   13.288  ?    16.632   18.997  -0.1024   18.594   49.262   19.457   39.237   17.479 10.02436 26.15493     ? 
1 1 1   26    1   13 o   79.380   12.351   51.371   12.811  ?    57.671   18.448   45.503   17.803   84.732   16.825   74.027   18.085 10.70583 24.70138     ? 
1 1 1   26    1   14 o  114.142   5.4382   91.051   8.2866  ?    81.108   11.701  101.057   11.737  107.634   8.1049  120.650   7.2530 -13.01625 10.87633     ? 
1 1 1   26    1   15 o   76.175   6.5607   41.561   6.5951  ?    33.185   9.2568   50.196   9.3985   67.885   10.166   84.465   8.2958 -16.57977 13.12149     ? 
1 1 1   26    1   16 o  103.608   5.5814   75.285   7.7552  ?    75.141   10.869   75.433   11.068  103.546   7.8261  103.671   7.9598 -0.1240921 11.16272     ? 
1 1 1   26    1   17 o   48.311   8.3200   18.122   5.4520  ?    22.771   7.5644   13.096   7.8650   55.276   10.588   41.346   12.837 13.93003 16.64009     ? 
1 1 1   26    1   18 o   51.254   12.337   21.964   10.129  ?    22.640   13.423   21.070   15.436   52.086   16.847   50.422   18.029 1.664406 24.67493     ? 
1 1 1   26    1   19 o   32.803   8.0329   6.2757   4.9285  ?    12.767   6.7893  -0.9560   7.1659   40.848   11.757   24.758   10.949 16.08963 16.06580     ? 
1 1 1   26    1   20 f   24.414   7.6026  -0.7618   4.9071  ?    1.4780   6.4984  -3.7335   7.4852   25.692   10.887   23.135   10.615 2.557589 15.20519     ? 
1 1 1   26    1   21 o   60.551   8.0986   27.333   6.3530  ?    18.906   8.3107   39.180   9.8542   48.375   12.661   72.727   10.102 -24.35253 16.19716     ? 
1 1 1   26    1   22 o   27.902   8.2420   2.9999   5.1146  ?    2.7072   7.8235   3.2184   6.7590   28.314   11.969   27.491   11.334 0.8231640 16.48392     ? 
1 1 1   26    1   23 o   39.572   9.6179   12.847   6.1938  ?    9.3381   10.895   14.522   7.5286   36.817   14.673   42.327   12.438 -5.510544 19.23577     ? 
1 1 1   26    1   24 o   30.112   9.1694   3.2448   6.5713  ?    1.6038   10.989   4.1582   8.1987   30.525   13.526   29.698   12.384 0.8270187 18.33871     ? 
1 1 1   26    1   25 o   39.830   9.8052   13.347   6.3760  ?    12.085   8.4476   15.017   9.7198   38.153   13.367   41.507   14.349 -3.354099 19.61043     ? 
1 1 1   26    1   26 o   33.786   9.0778   5.8894   6.1025  ?   -0.9785   7.9249   15.895   9.5652   25.021   11.258   42.552   14.244 -17.53129 18.15552     ? 
1 1 1   26    1   27 o   29.302   8.5162   4.5459   5.4571  ?    1.5612   7.4462   8.0091   8.0209   25.961   11.331   32.642   12.717 -6.680563 17.03231     ? 
1 1 1   26    1   28 o   36.401   8.8831   11.610   5.7249  ?    16.468   7.6578   5.4551   8.6198   42.896   12.527   29.905   12.598 12.99146 17.76624     ? 
1 1 1   26    2    0 o   68.091   10.040   33.844   8.5843  ?    33.844   8.5843   0.0000   0.0000   68.091   10.040   68.091   10.040 0.000000 0.000000     ? 
1 1 1   26    2    1 f  129.641   5.4660  116.425   9.4164  ?   117.669   14.347  115.484   12.481  129.962   8.2302  129.320   7.1954 0.6420441 10.93204     ? 
1 1 1   26    2    2 o   79.659   6.2543   44.471   6.6521  ?    44.443   8.9963   44.505   9.8808   79.798   8.4052   79.520   9.2638 0.2777023 12.50865     ? 
1 1 1   26    2    3 o   35.322   8.3915   8.4994   4.7434  ?    6.2779   6.4436   11.127   7.0082   31.726   11.606   38.918   12.123 -7.192085 16.78308     ? 
1 1 1   26    2    4 o   30.322   7.7978   4.8359   4.3890  ?    0.5893   6.1109   9.3606   6.3078   24.595   10.494   36.050   11.537 -11.45539 15.59570     ? 
1 1 1   26    2    5 o   73.743   6.4731   38.006   6.3323  ?    30.927   8.6077   46.356   9.3484   66.091   9.7100   81.394   8.5629 -15.30280 12.94629     ? 
1 1 1   26    2    6 o   70.658   7.3031   37.333   6.4148  ?    47.015   8.7860   26.278   9.3877   82.188   7.9700   59.129   12.240 23.05915 14.60615     ? 
1 1 1   26    2    7 o   42.450   8.5162   13.338   5.1836  ?    9.6902   7.1606   17.355   7.5137   36.864   12.324   48.037   11.757 -11.17237 17.03245     ? 
1 1 1   26    2    8 o   49.681   7.2715   18.906   5.4478  ?    34.405   7.5925   2.4578   7.8212   70.276   8.0547   29.086   12.109 41.19029 14.54309     ? 
1 1 1   26    2    9 o   51.931   7.8692   19.913   5.4420  ?    24.884   7.7203   15.005   7.6722   59.287   9.7085   44.575   12.387 14.71223 15.73831     ? 
1 1 1   26    2   10 o   91.658   5.9618   58.258   7.3016  ?    63.461   10.922   54.054   9.8178   95.283   8.5463   88.033   8.3146 7.249954 11.92363     ? 
1 1 1   26    2   11 o   44.704   8.3674   14.998   5.0968  ?    14.629   7.2156   15.365   7.2004   44.149   11.910   45.259   11.756 -1.110149 16.73487     ? 
1 1 1   26    2   12 o  140.112   10.691  149.958   19.778  ?   145.697   30.326  153.112   26.091  136.736   16.535  143.488   13.557 -6.752304 21.38204     ? 
1 1 1   26    2   13 f   84.201   6.1656   50.335   6.7616  ?    64.922   9.7032   36.565   9.4275   96.700   7.4811   71.701   9.8026 24.99883 12.33118     ? 
1 1 1   26    2   14 o   43.847   8.7478   14.842   5.5643  ?    10.047   8.1727   18.985   7.5971   37.588   13.149   50.106   11.542 -12.51832 17.49569     ? 
1 1 1   26    2   15 o   33.405   8.0839   6.5472   4.9157  ?    13.174   6.9470  -0.0983   6.9566   41.597   11.868   25.213   10.979 16.38403 16.16782     ? 
1 1 1   26    2   16 o   39.824   8.5833   12.110   5.4148  ?    17.009   7.1512   5.5267   8.2896   47.292   11.406   32.357   12.830 14.93513 17.16660     ? 
1 1 1   26    2   17 o   69.697   6.6163   34.705   6.1850  ?    34.656   8.7109   34.755   8.7834   69.663   9.3226   69.731   9.3909 -0.6845093E-01 13.23254     ? 
1 1 1   26    2   18 o   66.438   9.3678   34.276   8.1762  ?    21.996   11.286   47.838   11.861   51.980   15.216   80.895   10.931 -28.91593 18.73559     ? 
1 1 1   26    2   19 o   79.103   6.7224   44.470   7.0777  ?    41.117   9.3336   49.006   10.857   75.813   9.1787   82.393   9.8241 -6.580002 13.44471     ? 
1 1 1   26    2   20 o   35.717   8.6816   9.3139   5.1027  ?    6.9884   7.1692   11.701   7.2643   32.549   12.181   38.885   12.374 -6.335754 17.36329     ? 
1 1 1   26    2   21 o   22.329   7.1414  -2.1085   4.5830  ?   -1.4217   6.5021  -2.7867   6.4609   22.886   10.255   21.771   9.9410 1.115252 14.28270     ? 
1 1 1   26    2   22 o   42.918   8.0700   11.700   5.8081  ?    28.458   8.9977  -0.2716   7.6047   60.319   11.542   25.517   11.282 34.80197 16.13993     ? 
1 1 1   26    2   23 o   61.659   8.2933   28.196   6.7054  ?    50.632   10.650   13.461   8.6308   82.755   9.5947   40.562   13.530 42.19329 16.58663     ? 
1 1 1   26    2   24 o   39.571   10.326   12.594   7.0213  ?    15.645   11.650   10.854   8.7991   42.212   15.580   36.931   13.555 5.281784 20.65106     ? 
1 1 1   26    2   25 o   29.206   8.5197   4.3481   5.4167  ?    5.4285   7.7448   3.3136   7.5786   30.318   12.270   28.094   11.823 2.223919 17.03941     ? 
1 1 1   26    2   26 o   42.969   9.6664   16.726   7.0121  ?    22.596   8.8392   6.7611   11.517   51.769   12.801   34.168   14.487 17.60120 19.33273     ? 
1 1 1   26    2   27 o   51.032   10.100   22.073   7.2222  ?    14.606   9.0228   35.391   12.049   40.148   13.828   61.917   14.724 -21.76872 20.19924     ? 
1 1 1   26    2   28 o   24.013   7.5053  -2.5472   5.6764  ?    5.7005   6.7532 -22.4034   10.478   28.837   11.533   19.189   9.6083 9.647575 15.01061     ? 
1 1 1   26    3    0 o   26.571   14.511   7.2006   7.3622  ?    0.0000   0.0000   7.2006   7.3622   26.571   14.511   26.571   14.511 -0.000000 0.000000     ? 
1 1 1   26    3    1 o  106.362   6.9470   81.812   9.6444  ?    90.617   12.777   70.150   14.704  113.939   8.3604   98.784   11.097 15.15424 13.89399     ? 
1 1 1   26    3    2 o   75.951   8.1602   45.927   7.2646  ?    55.205   9.1931   30.501   11.854   89.198   7.6839   62.705   14.398 26.49318 16.32035     ? 
1 1 1   26    3    3 o   47.201   8.9277   17.086   5.7027  ?    18.046   7.2650   15.544   9.2047   49.201   11.253   45.200   13.863 4.000507 17.85540     ? 
1 1 1   26    3    4 o   39.444   8.8380   10.607   5.2319  ?    7.3970   6.6731   15.729   8.4285   33.414   11.864   45.475   13.103 -12.06159 17.67591     ? 
1 1 1   26    3    5 o   35.253   8.1521   8.0989   4.7459  ?    3.3013   6.5358   13.450   6.9026   28.140   11.313   42.367   11.741 -14.22689 16.30422     ? 
1 1 1   26    3    6 o   27.537   7.6484   2.7461   4.3713  ?   -1.1945   6.1765   6.7006   6.1875   23.041   10.179   32.033   11.419 -8.992283 15.29671     ? 
1 1 1   26    3    7 o   44.399   7.3411   14.363   5.1655  ?    25.912   7.1722   1.9170   7.4457   60.768   8.7994   28.030   11.753 32.73748 14.68220     ? 
1 1 1   26    3    8 o   65.086   6.9008   30.123   5.9949  ?    31.609   8.2338   28.447   8.7456   67.007   9.1613   63.165   10.323 3.842068 13.80162     ? 
1 1 1   26    3    9 o   97.295   5.8393   65.520   7.5914  ?    60.180   10.215   72.108   11.346   92.928   8.1950  101.662   8.3206 -8.733894 11.67864     ? 
1 1 1   26    3   10 o   65.067   6.9821   29.953   6.0832  ?    29.396   8.3327   30.588   8.9012   64.505   9.6309   65.630   10.112 -1.124977 13.96425     ? 
1 1 1   26    3   11 f   66.766   6.9953   31.694   6.2367  ?    32.917   8.5489   30.302   9.1185   68.348   9.3253   65.183   10.429 3.164261 13.99056     ? 
1 1 1   26    3   12 o  101.641   5.9610   72.584   8.0624  ?    75.339   10.886   69.238   11.999  104.089   7.7973   99.192   9.0186 4.897057 11.92193     ? 
1 1 1   26    3   13 o   69.866   7.4202   35.616   6.7329  ?    30.873   9.5704   40.265   9.4740   64.380   11.505   75.351   9.3738 -10.97125 14.84040     ? 
1 1 1   26    3   14 o   99.646   6.3569   70.454   8.4754  ?    65.029   11.981   75.888   11.991   95.586   9.3451  103.706   8.6202 -8.120003 12.71372     ? 
1 1 1   26    3   15 o  176.067   5.0287  215.580   11.875  ?   216.247   16.724  214.903   16.864  176.378   7.0693  175.755   7.1538 0.6232758 10.05748     ? 
1 1 1   26    3   16 o   47.071   8.8277   17.395   5.7207  ?    19.844   7.6731   14.331   8.5837   51.111   11.474   43.031   13.419 8.080666 17.65541     ? 
1 1 1   26    3   17 o   49.542   8.7423   19.216   5.8032  ?    21.157   7.7470   16.733   8.7598   52.893   11.265   46.191   13.372 6.701385 17.48454     ? 
1 1 1   26    3   18 o   41.906   9.3297   13.450   5.9595  ?    10.306   8.4537   16.555   8.4024   37.799   13.361   46.013   13.026 -8.214279 18.65950     ? 
1 1 1   26    3   19 o   41.576   8.6555   13.247   5.2361  ?    16.539   7.5485   10.193   7.2694   46.138   12.062   37.013   12.417 9.125717 17.31105     ? 
1 1 1   26    3   20 o   49.447   8.9143   18.431   6.0142  ?    27.671   9.5525   12.364   7.7410   59.227   12.421   39.668   12.790 19.55933 17.82865     ? 
1 1 1   26    3   21 o   73.998   7.3415   40.575   7.1624  ?    43.007   11.311   38.947   9.2540   75.196   11.215   72.800   9.4771 2.396103 14.68293     ? 
1 1 1   26    3   22 o   72.532   7.7704   41.380   7.0395  ?    32.285   10.627   48.490   9.3968   63.189   12.973   81.875   8.5566 -18.68671 15.54075     ? 
1 1 1   26    3   23 o   61.329   7.7719   29.100   6.2207  ?    26.291   8.9094   31.771   8.6895   57.393   11.961   65.264   9.9265 -7.870640 15.54377     ? 
1 1 1   26    3   24 o   33.116   8.6767  -0.2352   5.5277  ?    20.590   10.610  -7.9936   6.4760   47.829   14.920   18.404   8.8626 29.42515 17.35332     ? 
1 1 1   26    3   25 o   34.271   9.5098   8.4510   6.3765  ?    7.7415   9.5794   9.0155   8.5445   33.898   13.672   34.643   13.222 -0.7451744 19.01956     ? 
1 1 1   26    3   26 o   38.206   9.3231   11.877   6.0637  ?    7.0412   8.5051   16.877   8.6474   32.362   12.942   44.051   13.423 -11.68941 18.64611     ? 
1 1 1   26    3   27 o   44.800   10.904   19.509   7.6576  ?    18.607   9.2792   21.435   13.559   44.722   13.953   44.877   16.759 -0.1548767 21.80727     ? 
1 1 1   26    4    0 o   34.463   14.950   11.950   7.1406  ?    11.950   7.1406   0.0000   0.0000   34.463   14.950   34.463   14.950 0.000000 0.000000     ? 
1 1 1   26    4    1 o   41.764   7.4074   11.944   5.3837  ?   -1.8759   7.9515   23.643   7.3157   25.659   11.430   57.870   9.4249 -32.21129 14.81487     ? 
1 1 1   26    4    2 o   43.783   8.4706   14.937   5.5438  ?    20.729   7.2801   6.9426   8.5529   53.057   10.601   34.509   13.215 18.54762 16.94122     ? 
1 1 1   26    4    3 o   54.118   8.5200   22.031   5.9390  ?    22.101   7.6837   21.926   9.3605   54.716   10.853   53.520   13.137 1.195332 17.03995     ? 
1 1 1   26    4    4 o   70.542   9.0803   41.860   7.3942  ?    49.132   8.9459   26.177   13.137   84.025   7.9376   57.060   16.334 26.96470 18.16065     ? 
1 1 1   26    4    5 o   36.778   9.2682   7.3291   5.4279  ?    4.2698   6.4342   14.880   10.108   29.125   11.378   44.432   14.634 -15.30730 18.53648     ? 
1 1 1   26    4    6 o   28.485   8.4245   2.3486   5.2497  ?    4.2392   6.2486  -2.1880   9.6792   28.851   11.228   28.119   12.562 0.7314453 16.84908     ? 
1 1 1   26    4    7 o   44.772   9.2927   16.082   6.1447  ?    19.460   7.4288   8.7650   10.934   51.164   11.141   38.380   14.876 12.78434 18.58549     ? 
1 1 1   26    4    8 o   40.091   8.2848   11.701   5.4604  ?    19.042   7.2712   2.2081   8.2689   50.673   11.013   29.509   12.380 21.16393 16.56951     ? 
1 1 1   26    4    9 o   43.964   7.7798   13.404   5.7285  ?    25.589   7.9455   0.2141   8.2668   60.111   9.8547   27.817   12.041 32.29356 15.55952     ? 
1 1 1   26    4   10 o  101.922   6.1561   74.321   8.1963  ?    83.126   10.910   62.911   12.419  109.594   7.4216   94.249   9.8240 15.34454 12.31226     ? 
1 1 1   26    4   11 o   92.592   5.8357   59.833   7.2471  ?    60.266   10.323   59.412   10.176   92.909   8.2837   92.275   8.2221 0.6335373 11.67142     ? 
1 1 1   26    4   12 o  102.722   5.9737   73.353   8.1950  ?    65.902   11.029   82.539   12.245   96.929   8.4830  108.515   8.4131 -11.58619 11.94747     ? 
1 1 1   26    4   13 o   75.542   6.4688   40.492   6.5398  ?    43.731   9.2945   37.317   9.2037   78.686   8.8065   72.398   9.4778 6.287811 12.93765     ? 
1 1 1   26    4   14 o   93.717   6.8574   61.139   8.3438  ?    56.231   10.399   70.010   13.979   89.169   8.6949   98.265   10.606 -9.095299 13.71481     ? 
1 1 1   26    4   15 o   31.373   8.8194   5.1017   5.4799  ?    6.2909   6.8116   2.9199   9.2260   31.762   11.876   30.984   13.042 0.7786522 17.63873     ? 
1 1 1   26    4   16 o   80.325   7.4052   45.829   7.7429  ?    42.884   9.7187   50.945   12.811   77.482   9.3516   83.168   11.485 -5.686058 14.81033     ? 
1 1 1   26    4   17 o   64.309   9.0177   33.413   8.1686  ?    57.550   11.624   9.8629   11.482   89.534   9.6793   39.085   15.218 50.44954 18.03544     ? 
1 1 1   26    4   18 o   89.027   7.1106   60.859   7.8644  ?    41.995   12.182   74.338   10.298   74.970   12.115  103.083   7.4478 -28.11330 14.22114     ? 
1 1 1   26    4   19 o   22.490   7.1121  -3.3778   4.7846  ?  -11.4572   7.5315   2.0894   6.1955   19.109   9.2868   25.870   10.774 -6.760296 14.22413     ? 
1 1 1   26    4   20 o   39.627   8.4237   12.406   5.7504  ?    1.1917   9.1153   19.820   7.4113   28.790   12.552   50.463   11.238 -21.67339 16.84743     ? 
1 1 1   26    4   21 o   53.512   8.8286   23.446   6.1713  ?    20.985   9.6684   25.139   8.0168   49.978   13.911   57.046   10.874 -7.067837 17.65725     ? 
1 1 1   26    4   22 o   64.699   8.4602   35.188   6.8094  ?    22.417   10.544   44.326   8.9188   51.110   14.634   78.289   8.4934 -27.17923 16.92039     ? 
1 1 1   26    4   23 o   25.538   7.9600   0.1037   5.3480  ?   -2.6713   8.3467   2.0364   6.9657   24.696   11.285   26.380   11.229 -1.683546 15.91991     ? 
1 1 1   26    4   24 o   35.554   9.2025   9.3337   5.7107  ?    13.596   8.9689   6.4276   7.4060   39.980   13.786   31.127   12.194 8.853102 18.40499     ? 
1 1 1   26    4   25 o   47.639   10.120   20.154   7.0293  ?    18.107   10.140   22.048   9.7533   45.041   14.648   50.236   13.969 -5.195023 20.24071     ? 
1 1 1   26    4   26 o   29.841   9.2006   3.0696   6.6500  ?    4.3685   11.260   2.3740   8.2405   31.941   13.937   27.742   12.015 4.199106 18.40124     ? 
1 1 1   26    4   27 o   29.724   8.7055   3.4960   5.8703  ?    11.600   9.2126  -2.0435   7.6169   36.204   13.750   23.244   10.681 12.95915 17.41102     ? 
1 1 1   26    5    0 f   15.571   10.722  -4.9436   7.3941  ?    0.0000   0.0000  -4.9436   7.3941   15.571   10.722   15.571   10.722 -0.000000 0.000000     ? 
1 1 1   26    5    1 o   75.594   8.6269   43.786   7.7233  ?    37.789   13.548   46.672   9.4004   69.547   14.967   81.641   8.5845 -12.09438 17.25382     ? 
1 1 1   26    5    2 o   77.198   7.2506   42.461   7.5014  ?    42.996   10.856   41.973   10.377   77.582   10.433   76.814   10.072 0.7683029 14.50123     ? 
1 1 1   26    5    3 o   68.711   7.1114   33.088   6.4778  ?    36.802   10.130   30.518   8.4257   71.738   10.528   65.684   9.5635 6.053978 14.22289     ? 
1 1 1   26    5    4 o   77.213   6.7866   41.243   6.9230  ?    47.696   11.012   37.026   8.9025   81.913   10.023   72.512   9.1533 9.400589 13.57330     ? 
1 1 1   26    5    5 o   37.222   8.4606   9.8157   4.8406  ?    12.505   7.1280   7.5138   6.5944   40.934   12.123   33.509   11.805 7.425671 16.92115     ? 
1 1 1   26    5    6 o   96.015   5.7366   64.205   7.2966  ?    77.797   10.577   51.863   10.079  105.996   7.4397   86.034   8.7341 19.96279 11.47317     ? 
1 1 1   26    5    7 o   96.123   6.0563   64.884   7.7259  ?    66.889   10.318   62.326   11.656   98.138   7.8387   94.107   9.2340 4.031311 12.11251     ? 
1 1 1   26    5    8 o  102.905   5.9285   73.179   8.1396  ?    66.932   10.853   81.211   12.306   97.995   8.2569  107.816   8.5096 -9.821426 11.85704     ? 
1 1 1   26    5    9 o   73.575   8.6085   39.996   7.9801  ?    40.381   10.106   39.359   13.006   75.438   9.9877   71.713   14.024 3.725021 17.21704     ? 
1 1 1   26    5   10 o   63.792   7.8575   29.956   6.4752  ?    31.818   8.6677   27.605   9.7405   67.041   9.6391   60.543   12.412 6.498638 15.71501     ? 
1 1 1   26    5   11 o   98.761   6.2293   68.508   8.1793  ?    67.672   10.852   69.608   12.446   98.362   8.2254   99.160   9.3574 -0.7979507 12.45865     ? 
1 1 1   26    5   12 o   77.135   7.7899   42.764   7.6663  ?    41.802   9.4630   44.600   13.077   76.780   9.1887   77.491   12.582 -0.7112122 15.57974     ? 
1 1 1   26    5   13 o   52.601   9.3095   23.206   6.9335  ?    28.811   8.5597   12.512   11.824   63.283   10.084   41.920   15.652 21.36271 18.61897     ? 
1 1 1   26    5   14 o  112.773   6.9201   92.195   9.8209  ?    94.253   12.096   88.214   16.824  116.006   7.7736  109.540   11.451 6.465424 13.84025     ? 
1 1 1   26    5   15 o   40.060   9.8189   11.726   6.2394  ?    11.328   7.7305   12.469   10.568   38.907   12.797   41.212   14.896 -2.305168 19.63771     ? 
1 1 1   26    5   16 o   28.256   8.3682   2.0859   5.2372  ?    4.0915   8.3056   0.7621   6.7478   30.911   12.633   25.600   10.978 5.311504 16.73643     ? 
1 1 1   26    5   17 f   87.034   7.0596   56.539   7.8757  ?    45.242   12.185   64.646   10.322   78.214   11.615   95.855   8.0280 -17.64148 14.11914     ? 
1 1 1   26    5   18 o   57.360   9.3668   26.352   7.0653  ?    22.877   10.561   29.167   9.5057   53.026   14.453   61.695   11.919 -8.668327 18.73362     ? 
1 1 1   26    5   19 o   37.936   9.8887   10.670   6.6773  ?    12.219   8.7851   8.5517   10.275   39.580   13.644   36.292   14.317 3.288712 19.77742     ? 
1 1 1   26    5   20 o   44.691   9.2732   13.880   6.8041  ?    3.0049   8.9066   29.123   10.544   29.851   12.701   59.530   13.514 -29.67900 18.54634     ? 
1 1 1   26    5   21 o   36.962   9.6384   10.303   6.3075  ?    10.670   8.8198   9.9187   9.0240   37.346   13.591   36.578   13.670 0.7679291 19.27683     ? 
1 1 1   26    5   22 o   40.551   8.8712   13.340   5.3188  ?    12.992   7.6522   13.665   7.3980   40.037   12.696   41.065   12.394 -1.027367 17.74232     ? 
1 1 1   26    5   23 o   40.579   9.1021   13.164   5.6800  ?    18.592   8.6202   8.9984   7.5509   46.811   13.173   34.348   12.564 12.46360 18.20422     ? 
1 1 1   26    5   24 o   30.796   8.6766   5.3931   5.8716  ?   -3.5270   10.193   9.8227   7.1830   26.415   12.215   35.176   12.326 -8.760431 17.35328     ? 
1 1 1   26    5   25 o   40.731   9.2825   12.905   6.2220  ?    21.996   9.3830   5.7710   8.3125   50.388   13.577   31.073   12.662 19.31490 18.56502     ? 
1 1 1   26    5   26 o   38.569   9.8924   12.882   6.4704  ?    15.750   10.381   11.061   8.2742   41.047   14.774   36.092   13.160 4.954899 19.78481     ? 
1 1 1   26    5   27 o   23.394   7.6676  -2.4049   5.5626  ?   -3.6544   9.2545  -1.6982   6.9603   24.319   11.378   22.468   10.282 1.851379 15.33525     ? 
1 1 1   26    6    0 o  125.209   7.4077  107.920   12.341  ?   107.920   12.341   0.0000   0.0000  125.209   7.4077  125.209   7.4077 0.000000 0.000000     ? 
1 1 1   26    6    1 o   52.798   7.9937   20.621   5.3601  ?    21.193   8.7206   20.273   6.7952   52.884   12.493   52.713   9.9762 0.1710548 15.98747     ? 
1 1 1   26    6    2 o   80.159   6.3368   44.926   6.7817  ?    39.337   9.2873   51.310   9.9259   74.716   9.2673   85.602   8.6450 -10.88552 12.67354     ? 
1 1 1   26    6    3 o   51.700   8.1560   19.876   5.5145  ?    22.454   8.0511   17.598   7.5687   54.998   11.292   48.402   11.772 6.595634 16.31204     ? 
1 1 1   26    6    4 f   72.820   7.6394   39.521   6.9005  ?    33.771   11.069   43.176   8.8254   66.992   12.785   78.649   8.3660 -11.65700 15.27888     ? 
1 1 1   26    6    5 o  175.576   5.7703  215.303   13.539  ?   205.406   19.701  224.160   18.637  171.408   8.5690  179.745   7.7303 -8.336792 11.54053     ? 
1 1 1   26    6    6 o   51.623   8.7985   20.725   5.9416  ?    17.249   9.7334   22.789   7.5013   47.419   14.195   55.827   10.400 -8.407608 17.59706     ? 
1 1 1   26    6    7 o  132.022   6.0106  122.340   10.580  ?   114.989   15.514  128.730   14.465  127.951   9.0396  136.094   7.9242 -8.142403 12.02112     ? 
1 1 1   26    6    8 o   42.552   8.6627   13.211   5.5012  ?    7.5179   7.6407   19.339   7.9268   34.372   12.629   50.732   11.861 -16.36050 17.32549     ? 
1 1 1   26    6    9 o  120.061   6.9389  102.596   10.872  ?   103.600   13.931  101.032   17.387  121.621   8.5397  118.502   10.939 3.119148 13.87782     ? 
1 1 1   26    6   10 o   99.522   7.2952   73.084   8.9969  ?    77.431   11.060   64.579   15.470  105.390   7.8238   93.653   12.315 11.73653 14.59032     ? 
1 1 1   26    6   11 o  110.669   8.8370   91.835   10.586  ?    92.773   11.982   88.499   22.599  115.267   7.7500  106.071   15.884 9.196587 17.67395     ? 
1 1 1   26    6   12 o   63.779   9.0238   37.133   7.4876  ?    50.585   9.3490   13.067   12.504   84.822   8.2174   42.737   16.068 42.08496 18.04756     ? 
1 1 1   26    6   13 o   65.938   8.4056   30.931   7.1077  ?    25.681   8.8842   40.267   11.847   58.174   11.790   73.702   11.984 -15.52778 16.81116     ? 
1 1 1   26    6   14 o   89.013   7.7899   57.662   9.2414  ?    55.659   12.316   60.245   13.981   87.599   10.482   90.426   11.527 -2.826797 15.57990     ? 
1 1 1   26    6   15 o   45.485   10.129   16.781   7.1059  ?    11.036   11.817   20.034   8.8933   40.364   15.515   50.607   13.025 -10.24205 20.25762     ? 
1 1 1   26    6   16 o   47.467   10.851   18.169   7.6085  ?    16.124   14.121   19.005   9.0315   45.816   17.105   49.118   13.356 -3.302467 21.70182     ? 
1 1 1   26    6   17 o   34.502   9.1698   7.4505   5.9454  ?    3.6258   8.6625   10.857   8.1747   30.766   12.770   38.238   13.163 -7.471920 18.33967     ? 
1 1 1   26    6   18 o   49.791   9.4400   20.180   6.6600  ?    14.047   9.5489   25.989   9.2936   42.046   14.231   57.536   12.408 -15.49008 18.88007     ? 
1 1 1   26    6   19 o   30.905   8.5025   5.6191   5.2316  ?    2.0585   7.9314   8.3613   6.9604   27.952   11.942   33.858   12.106 -5.906464 17.00504     ? 
1 1 1   26    6   20 o   33.072   8.6323   7.3946   5.1742  ?    10.565   7.4539   4.4464   7.1883   36.858   12.573   29.285   11.832 7.572941 17.26464     ? 
1 1 1   26    6   21 o   51.702   8.5259   21.624   6.3666  ?    32.660   9.0040   10.589   9.0034   66.162   10.146   37.241   13.705 28.92118 17.05176     ? 
1 1 1   26    6   22 o   26.613   7.9863   1.1543   5.2381  ?   -3.9651   7.6023   5.7812   7.2274   22.729   10.524   30.497   12.015 -7.767715 15.97266     ? 
1 1 1   26    6   23 o   45.305   9.4695   17.665   6.1577  ?    17.312   8.8440   17.998   8.5786   44.751   13.561   45.859   13.221 -1.107513 18.93905     ? 
1 1 1   26    6   24 o   34.731   9.1792   9.1578   5.6479  ?    9.4630   9.1767   8.9716   7.1658   35.383   13.653   34.079   12.273 1.303753 18.35832     ? 
1 1 1   26    6   25 o   34.147   8.6283   5.7370   6.3056  ?   -7.5076   9.0394   18.290   8.8004   22.678   10.799   45.615   13.460 -22.93707 17.25655     ? 
1 1 1   26    6   26 f   57.560   8.8733   28.867   6.6455  ?    27.514   9.7638   30.035   9.0706   55.390   13.308   59.730   11.740 -4.339817 17.74662     ? 
1 1 1   26    7    0 o   13.814   9.3525  -2.3464   5.1311  ?   -2.3464   5.1311   0.0000   0.0000   13.814   9.3525   13.814   9.3525 0.000000 0.000000     ? 
1 1 1   26    7    1 o   46.969   8.7604   16.900   5.6466  ?    13.927   8.4837   19.265   7.5659   43.083   13.325   50.854   11.377 -7.771362 17.52079     ? 
1 1 1   26    7    2 o  122.669   5.6971  106.733   9.1714  ?   123.077   12.494   87.633   13.506  133.612   6.9713  111.726   9.0126 21.88535 11.39412     ? 
1 1 1   26    7    3 o   57.552   7.7384   24.366   5.7542  ?    25.332   8.2360   23.444   8.0429   58.731   10.855   56.372   11.032 2.359730 15.47684     ? 
1 1 1   26    7    4 o   84.390   7.2488   51.851   7.7808  ?    55.139   9.8045   46.258   12.788   88.955   8.2174   79.825   11.944 9.129868 14.49760     ? 
1 1 1   26    7    5 o   98.348   8.3152   62.186   9.3279  ?    55.727   10.492   86.548   20.376   89.179   8.7713  107.518   14.129 -18.33901 16.63046     ? 
1 1 1   26    7    6 o   91.427   8.1171   50.065   8.7304  ?    40.282   9.8731   85.143   18.695   75.404   9.7620  107.451   12.971 -32.04790 16.23419     ? 
1 1 1   26    7    7 o   73.036   8.9777   39.533   8.4428  ?    38.700   10.955   40.751   13.249   73.251   11.150   72.820   14.074 0.4314804 17.95546     ? 
1 1 1   26    7    8 f   37.456   10.247   8.5317   7.3170  ?    10.889   8.9474   3.7716   12.714   39.153   13.754   35.758   15.194 3.394779 20.49475     ? 
1 1 1   26    7    9 o   34.145   8.4550   7.6730   5.2887  ?   -0.1317   8.7531   12.161   6.6373   28.070   12.267   40.219   11.639 -12.14890 16.90991     ? 
1 1 1   26    7   10 o   21.411   7.0289  -4.7164   4.7451  ?   -5.1230   7.5067  -4.4458   6.1238   22.516   10.437   20.305   9.4174 2.211164 14.05786     ? 
1 1 1   26    7   11 o   53.134   9.1389   21.534   6.5811  ?    29.574   9.8174   14.973   8.8688   62.341   12.177   43.927   13.630 18.41416 18.27770     ? 
1 1 1   26    7   12 o   85.003   8.1442   51.994   8.9659  ?    57.922   15.017   48.711   11.177   87.833   12.747   82.173   10.140 5.660011 16.28833     ? 
1 1 1   26    7   13 o  135.141   7.0550  130.658   12.363  ?   135.046   20.324  128.080   15.576  135.761   11.161  134.522   8.6326 1.239075 14.10997     ? 
1 1 1   26    7   14 o   37.532   10.068   9.3456   6.7377  ?    7.7383   12.049   10.077   8.1270   37.668   15.284   37.395   13.110 0.2721977 20.13639     ? 
1 1 1   26    7   15 o   52.602   16.798   15.917   25.263  ?    11.516   35.816   20.274   35.640   51.191   23.387   54.013   24.120 -2.821896 33.59635     ? 
1 1 1   26    7   16 o   78.926   6.3635   45.305   6.5809  ?    36.627   9.6257   52.921   9.0177   71.071   10.097   86.781   7.7472 -15.71008 12.72706     ? 
1 1 1   26    7   17 o   45.033   8.3234   15.768   5.6738  ?    25.051   7.9747   6.2522   8.0741   57.560   10.724   32.506   12.732 25.05357 16.64683     ? 
1 1 1   26    7   18 o   41.759   8.3573   12.725   5.2719  ?    21.752   8.0654   5.9921   6.9660   52.592   11.732   30.926   11.906 21.66600 16.71466     ? 
1 1 1   26    7   19 o   50.067   9.1832   20.633   6.2783  ?    23.798   8.8123   17.371   8.9468   54.447   12.351   45.688   13.594 8.758583 18.36647     ? 
1 1 1   26    7   20 o   31.854   8.8255   6.1569   5.5328  ?    4.1854   7.6966   8.2652   7.9591   29.551   12.129   34.157   12.824 -4.605791 17.65109     ? 
1 1 1   26    7   21 o   31.938   8.1679   5.5711   5.4051  ?    13.289   7.1645  -4.6246   8.2348   40.486   12.192   23.391   10.873 17.09521 16.33586     ? 
1 1 1   26    7   22 o   29.023   8.2198   4.8970   4.8558  ?    5.2056   7.0238   4.6146   6.7205   29.494   11.773   28.553   11.474 0.9409199 16.43955     ? 
1 1 1   26    7   23 o   26.054   8.0165   0.5251   5.3799  ?    4.2374   7.6041  -3.1956   7.6127   29.017   11.998   23.092   10.635 5.924685 16.03310     ? 
1 1 1   26    7   24 o   33.054   8.6486   6.1525   5.6012  ?    14.885   8.4406  -0.7186   7.4873   41.573   13.350   24.535   10.999 17.03766 17.29713     ? 
1 1 1   26    7   25 o   22.298   7.3801  -5.3411   5.6720  ?   -0.6155   7.8170 -10.5954   8.2428   24.663   11.131   19.932   9.6934 4.730947 14.76028     ? 
1 1 1   26    7   26 o   42.034   9.3242   16.174   5.9918  ?    20.382   8.6248   12.248   8.3302   47.235   13.136   36.832   13.236 10.40345 18.64832     ? 
1 1 1   26    8    0 o   21.730   14.539  -2.8452   11.733  ?   -2.8452   11.733   0.0000   0.0000   21.730   14.539   21.730   14.539 0.000000 0.000000     ? 
1 1 1   26    8    1 o   59.893   12.104   17.705   8.7852  ?    56.131   21.169   9.7104   9.6559   81.397   19.620   38.388   14.181 43.00896 24.20841     ? 
1 1 1   26    8    2 o   32.672   9.3468   4.6030   5.9609  ?    5.7492   10.735   4.0920   7.1673   35.475   14.415   29.870   11.902 5.605648 18.69359     ? 
1 1 1   26    8    3 o   61.256   9.3425   23.290   7.6154  ?    49.582   13.747   11.649   9.1471   82.232   12.464   40.280   13.920 41.95178 18.68490     ? 
1 1 1   26    8    4 o   90.092   7.0256   58.800   8.3008  ?    48.354   12.223   67.742   11.308   81.867   11.131   98.317   8.5752 -16.45004 14.05125     ? 
1 1 1   26    8    5 o   32.890   8.4267   6.5566   5.2729  ?   -1.3815   8.8553   10.917   6.5632   27.382   12.137   38.397   11.693 -11.01503 16.85334     ? 
1 1 1   26    8    6 o   38.981   8.7494   11.598   5.3136  ?    6.5326   9.0175   14.293   6.5767   34.347   13.455   43.615   11.188 -9.268475 17.49875     ? 
1 1 1   26    8    7 o   81.897   6.8572   47.879   7.2610  ?    47.637   11.907   48.022   9.1617   81.059   10.951   82.736   8.2558 -1.677284 13.71443     ? 
1 1 1   26    8    8 o   26.444   8.2496   0.0236   5.2071  ?   -4.3137   10.558   1.4177   5.9857   27.824   12.706   25.064   10.525 2.759993 16.49915     ? 
1 1 1   26    8    9 o   62.844   12.456   27.216   7.6889  ?    43.894   23.766   25.267   8.1259   67.432   22.450   58.256   10.797 9.175835 24.91105     ? 
1 1 1   26    8   10 o   42.530   12.011   7.4809   6.4141  ?    24.898   21.707   5.8146   6.7139   53.983   20.951   31.076   11.754 22.90736 24.02250     ? 
1 1 1   26    8   11 o   53.964   9.6543   24.763   6.8730  ?    15.878   13.520   27.859   7.9812   45.541   16.789   62.388   9.5377 -16.84667 19.30870     ? 
1 1 1   26    8   12 o   31.480   8.3776   6.0623   4.8525  ?    4.2880   7.3336   7.4442   6.4719   29.971   12.007   32.988   11.687 -3.017694 16.75522     ? 
1 1 1   26    8   13 o   66.458   10.627   36.199   9.2744  ?    30.122   13.768   41.246   12.549   59.941   16.571   72.975   13.311 -13.03370 21.25475     ? 
1 1 1   26    8   14 o  117.576   6.1776   98.253   9.6999  ?   108.992   13.786   87.726   13.650  124.285   8.2698  110.868   9.1794 13.41754 12.35522     ? 
1 1 1   26    8   15 o   74.548   6.7226   40.242   6.6098  ?    38.324   10.143   41.657   8.7140   72.475   10.435   76.620   8.4790 -4.145164 13.44519     ? 
1 1 1   26    8   16 o   35.329   8.6071   9.2559   5.0206  ?    6.7521   7.8428   10.994   6.5352   32.818   12.633   37.841   11.694 -5.023209 17.21425     ? 
1 1 1   26    8   17 o   39.742   8.6904   11.617   5.2287  ?    17.972   8.1782   7.2226   6.8001   47.170   12.661   32.315   11.908 14.85530 17.38078     ? 
1 1 1   26    8   18 o   28.469   7.9735   4.4327   4.5769  ?    2.3616   7.0349   5.9528   6.0269   26.987   11.376   29.950   11.176 -2.963047 15.94704     ? 
1 1 1   26    8   19 o   44.044   8.1626   15.899   5.2443  ?    8.5320   7.7879   22.012   7.0937   34.386   12.729   53.703   10.222 -19.31678 16.32520     ? 
1 1 1   26    8   20 o   30.079   7.7785   4.6279   4.7801  ?   -3.1688   7.0299   11.333   6.5192   22.383   10.276   37.774   11.680 -15.39124 15.55700     ? 
1 1 1   26    8   21 o   45.085   9.1777   16.774   6.0280  ?    11.550   8.1421   23.110   8.9672   37.607   13.126   52.564   12.831 -14.95700 18.35532     ? 
1 1 1   26    8   22 o   43.554   8.6418   14.461   5.8976  ?    5.3292   7.8318   26.421   8.9633   30.293   12.311   56.814   12.131 -26.52081 17.28362     ? 
1 1 1   26    8   23 o   24.991   7.7884  -1.0598   5.5065  ?    4.2596   6.9325 -10.1529   9.0638   28.308   11.552   21.673   10.449 6.635273 15.57685     ? 
1 1 1   26    8   24 o   32.768   8.2407   6.9437   5.1195  ?    14.692   7.4850   0.1322   7.0178   41.271   12.469   24.265   10.778 17.00585 16.48132     ? 
1 1 1   26    8   25 o   29.814   8.4022   5.6420   5.5417  ?   -1.6907   8.9499   10.202   7.0574   25.097   11.549   34.531   12.207 -9.433405 16.80434     ? 
1 1 1   26    9    0 o   69.913   10.200   35.799   8.9703  ?    35.799   8.9703   0.0000   0.0000   69.913   10.200   69.913   10.200 0.000000 0.000000     ? 
1 1 1   26    9    1 o   50.792   8.0716   19.490   5.6751  ?    10.873   8.0128   28.163   8.0387   38.640   13.036   62.943   9.5217 -24.30390 16.14318     ? 
1 1 1   26    9    2 o   31.756   8.4686   5.1493   4.7869  ?    9.4794   8.1263   2.8484   5.9237   36.906   13.093   26.605   10.744 10.30033 16.93723     ? 
1 1 1   26    9    3 o   43.488   7.7608   15.191   5.0524  ?    5.5000   8.2750   20.950   6.3794   32.472   12.836   54.504   8.7263 -22.03176 15.52152     ? 
1 1 1   26    9    4 o  116.132   5.7844   94.802   8.7784  ?    93.704   14.016   95.511   11.261  114.977   9.0885  117.286   7.1579 -2.308578 11.56880     ? 
1 1 1   26    9    5 o   41.020   9.2019   12.322   5.4931  ?    14.585   9.2756   11.100   6.8171   43.519   13.997   38.521   11.950 4.997349 18.40387     ? 
1 1 1   26    9    6 o   99.602   6.5975   71.601   8.6330  ?    64.775   13.180   76.730   11.425   94.696   10.377  104.507   8.1506 -9.811180 13.19494     ? 
1 1 1   26    9    7 o   47.339   9.4966   17.954   6.2338  ?    14.979   10.740   19.465   7.6553   44.057   15.091   50.621   11.532 -6.563286 18.99319     ? 
1 1 1   26    9    8 o   68.157   8.4550   36.160   6.8435  ?    31.206   12.097   38.492   8.2991   62.434   14.691   73.881   8.3749 -11.44667 16.91006     ? 
1 1 1   26    9    9 o   30.069   7.9061   4.3450   5.1156  ?   -9.8740   9.5407   10.082   6.0604   23.366   11.118   36.771   11.244 -13.40485 15.81222     ? 
1 1 1   26    9   10 o   68.454   8.8379   36.704   7.4561  ?    31.373   12.403   39.721   9.3301   62.326   15.015   74.582   9.3267 -12.25621 17.67580     ? 
1 1 1   26    9   11 o   88.173   8.3554   63.351   8.2731  ?    44.055   14.409   72.841   10.105   74.189   14.995  102.156   7.3746 -27.96645 16.71071     ? 
1 1 1   26    9   12 o   62.492   9.2602   34.382   7.2038  ?    18.938   12.785   41.567   8.7199   48.309   16.466   76.675   8.4788 -28.36581 18.52043     ? 
1 1 1   26    9   13 o   78.926   7.5598   44.441   7.4395  ?    48.454   13.394   42.650   8.9465   80.306   12.435   77.546   8.6013 2.760208 15.11969     ? 
1 1 1   26    9   14 o   26.018   7.8253   0.7792   4.7618  ?    3.8082   7.3904  -1.3710   6.2267   29.342   11.946   22.693   10.112 6.649405 15.65065     ? 
1 1 1   26    9   15 o   57.090   8.9014   25.874   6.6622  ?    30.649   9.5153   21.283   9.3310   62.983   11.694   51.197   13.423 11.78648 17.80285     ? 
1 1 1   26    9   16 o   57.646   8.4850   26.257   6.3366  ?    26.275   8.6893   26.236   9.2607   57.963   11.582   57.329   12.404 0.6336288 16.97006     ? 
1 1 1   26    9   17 o   20.532   6.4963  -4.3853   4.2039  ?  -13.8730   6.4819   2.5026   5.5229   16.044   7.9556   25.019   10.272 -8.974560 12.99256     ? 
1 1 1   26    9   18 o   24.933   7.5482   1.0734   4.5575  ?   -1.1887   6.8436   2.8759   6.1092   23.601   10.552   26.265   10.796 -2.664778 15.09634     ? 
1 1 1   26    9   19 o   36.322   8.6295   10.322   5.0681  ?    7.7225   7.3617   12.664   6.9877   32.991   12.344   39.653   12.063 -6.661591 17.25904     ? 
1 1 1   26    9   20 o   27.460   8.0427   3.4390   4.8322  ?    3.2484   7.1751   3.5973   6.5370   27.650   11.562   27.270   11.183 0.3799191 16.08536     ? 
1 1 1   26    9   21 o   20.499   6.6808  -3.4922   4.3455  ?   -6.6714   6.4289  -0.8178   5.8964   18.985   9.0588   22.013   9.8219 -3.028097 13.36156     ? 
1 1 1   26    9   22 o   56.856   8.3343   26.226   6.1390  ?    26.115   8.9339   26.326   8.4500   56.415   12.164   57.298   11.396 -0.8828163 16.66867     ? 
1 1 1   26    9   23 o   27.128   7.9892   3.0855   4.8733  ?    5.9580   7.1803   0.6321   6.6357   30.048   11.932   24.207   10.627 5.841053 15.97845     ? 
1 1 1   26    9   24 o   21.365   7.0532  -3.7570   5.0019  ?   -5.3325   7.3339  -2.3866   6.8396   20.855   9.8713   21.875   10.077 -1.020565 14.10637     ? 
1 1 1   26   10    0 f   78.750   10.278   45.116   10.345  ?    0.0000   0.0000   45.116   10.345   78.750   10.278   78.750   10.278 -0.000000 0.000000     ? 
1 1 1   26   10    1 o   32.852   8.5611   6.9692   4.9786  ?    6.3182   7.0598   7.6133   7.0220   32.049   12.069   33.655   12.146 -1.606644 17.12229     ? 
1 1 1   26   10    2 o   78.780   6.7933   42.178   6.9625  ?    54.287   11.730   35.590   8.6514   86.822   10.072   70.738   9.1182 16.08338 13.58657     ? 
1 1 1   26   10    3 o   96.695   6.3513   66.494   8.2120  ?    60.655   11.592   72.378   11.635   92.187   9.3747  101.204   8.5716 -9.017151 12.70259     ? 
1 1 1   26   10    4 o   22.267   7.1530  -2.9156   4.6546  ?   -3.0095   6.5503  -2.8199   6.6153   22.136   10.070   22.398   10.162 -0.2615223 14.30595     ? 
1 1 1   26   10    5 o   44.433   9.0700   15.233   5.7780  ?    18.307   8.2428   12.264   8.1018   48.607   12.555   40.259   13.093 8.347401 18.14005     ? 
1 1 1   26   10    6 o   54.287   8.6069   22.629   6.1130  ?    21.819   8.7194   23.412   8.5725   53.164   12.447   55.410   11.890 -2.245499 17.21375     ? 
1 1 1   26   10    7 o   31.380   7.7083   4.0363   4.4390  ?    13.043   7.1002  -1.7433   5.6877   41.316   12.061   21.444   9.6016 19.87121 15.41652     ? 
1 1 1   26   10    8 o   65.737   6.6533   30.686   5.8459  ?    33.714   8.7114   28.205   7.8849   68.644   9.4615   62.829   9.3565 5.815315 13.30652     ? 
1 1 1   26   10    9 o   45.992   11.518   14.337   9.0783  ?    26.146   14.600   6.8926   11.592   55.374   17.534   36.610   14.939 18.76432 23.03510     ? 
1 1 1   26   10   10 o   50.667   15.177   17.174   18.113  ?    27.553   26.137   7.5835   25.125   55.660   22.536   45.673   20.334 9.987484 30.35396     ? 
1 1 1   26   10   11 o   65.392   7.1672   30.432   6.2244  ?    34.875   9.6684   27.287   8.1343   69.269   10.406   61.516   9.8584 7.752911 14.33448     ? 
1 1 1   26   10   12 f  106.783   5.7407   82.261   8.0261  ?    67.481   11.881   94.668   10.885   97.050   9.1272  116.516   6.9653 -19.46602 11.48134     ? 
1 1 1   26   10   13 o   89.909   6.9243   61.187   7.7841  ?    50.726   12.843   67.262   9.7866   82.091   11.664   97.726   7.4661 -15.63512 13.84857     ? 
1 1 1   26   10   14 o   49.290   9.6423   18.749   6.1682  ?    23.887   11.346   16.594   7.3490   52.798   15.199   45.782   11.869 7.016426 19.28459     ? 
1 1 1   26   10   15 o   29.523   8.2770   3.2564   5.1814  ?    9.6297   7.7720  -1.8424   6.9516   35.750   12.792   23.296   10.507 12.45403 16.55391     ? 
1 1 1   26   10   16 o   23.793   7.5534  -1.7037   5.0661  ?    0.3211   6.9698  -3.9719   7.3768   25.052   10.947   22.533   10.410 2.518852 15.10689     ? 
1 1 1   26   10   17 o   37.916   8.7685   10.328   5.6119  ?    3.7195   7.6779   17.908   8.2230   29.047   12.037   46.786   12.754 -17.73900 17.53705     ? 
1 1 1   26   10   18 f   60.284   7.8122   28.091   6.0865  ?    37.083   8.9461   20.343   8.3048   70.740   9.4285   49.828   12.459 20.91225 15.62442     ? 
1 1 1   26   10   19 o   29.894   8.1822   5.6215   4.8443  ?    2.1877   7.3261   8.2895   6.4576   26.816   11.467   32.972   11.675 -6.156221 16.36446     ? 
1 1 1   26   10   20 o   80.764   6.5091   49.077   6.9550  ?    43.833   10.271   53.519   9.4520   75.929   10.085   85.600   8.2324 -9.671288 13.01825     ? 
1 1 1   26   10   21 o   31.051   8.7714   6.0300   5.3634  ?    6.7581   8.8936   5.6138   6.7236   32.476   13.147   29.625   11.615 2.850363 17.54281     ? 
1 1 1   26   10   22 o   25.999   8.0953   0.9927   5.2417  ?    2.4089   8.8807   0.2356   6.4935   28.340   12.371   23.657   10.444 4.682980 16.19065     ? 
1 1 1   26   10   23 o   51.459   9.3495   23.425   6.2538  ?    25.674   10.757   22.276   7.6864   51.488   14.793   51.431   11.438 0.5749893E-01 18.69891     ? 
1 1 1   26   11    0 o  123.660   7.5942  105.871   12.487  ?    0.0000   0.0000  105.871   12.487  123.660   7.5942  123.660   7.5942 -0.000000 0.000000     ? 
1 1 1   26   11    1 o   75.550   6.4875   40.711   6.5577  ?    44.064   9.3087   37.409   9.2396   78.816   8.8054   72.284   9.5298 6.532188 12.97508     ? 
1 1 1   26   11    2 o   42.196   8.2776   11.171   4.9400  ?    22.593   8.6660   5.6732   6.0125   54.225   12.209   30.166   11.181 24.05952 16.55530     ? 
1 1 1   26   11    3 o   35.778   7.2938   8.9443   4.5493  ?   -1.0322   6.9221   16.530   6.0360   24.333   10.761   47.222   9.8486 -22.88853 14.58755     ? 
1 1 1   26   11    4 o   20.940   6.6107  -1.4741   3.7653  ?   -3.2999   5.9841  -0.2775   4.8444   20.795   9.5225   21.086   9.1722 -0.2903347 13.22144     ? 
1 1 1   26   11    5 f   27.216   7.5645   3.3238   4.2312  ?   -0.3789   6.4912   6.0595   5.5795   24.135   10.555   30.296   10.839 -6.161512 15.12895     ? 
1 1 1   26   11    6 o   90.030   6.0737   57.686   7.2838  ?    53.531   10.667   61.315   9.9701   86.640   9.1788   93.420   7.9567 -6.779991 12.14746     ? 
1 1 1   26   11    7 o   48.514   10.673   18.738   7.6151  ?    20.907   11.727   17.156   10.014   50.565   15.670   46.462   14.494 4.102802 21.34587     ? 
1 1 1   26   11    8 o   46.598   8.1566   16.262   5.0771  ?    20.359   7.7172   13.136   6.7414   51.735   11.426   41.462   11.643 10.27289 16.31329     ? 
1 1 1   26   11    9 o  106.196   6.1154   80.358   8.6777  ?    75.309   12.526   85.018   12.033  102.662   9.0967  109.729   8.1757 -7.067307 12.23074     ? 
1 1 1   26   11   10 f  109.874   5.5197   84.956   8.1230  ?    87.415   11.868   82.788   11.142  111.267   7.9521  108.481   7.6572 2.785950 11.03943     ? 
1 1 1   26   11   11 o   64.287   7.3414   29.942   6.0993  ?    38.234   9.4504   24.022   7.9849   72.454   9.7245   56.121   11.001 16.33282 14.68288     ? 
1 1 1   26   11   12 o   33.613   8.3331   8.2667   4.6352  ?    7.5031   7.1322   8.8251   6.0988   32.951   12.185   34.275   11.371 -1.323776 16.66616     ? 
1 1 1   26   11   13 o   78.233   6.8972   45.018   7.2169  ?    40.684   9.9155   49.900   10.524   74.076   9.9796   82.390   9.5233 -8.313721 13.79438     ? 
1 1 1   26   11   14 o   22.328   7.3157  -4.0387   5.1373  ?   -6.8850   8.4020  -2.3393   6.4922   22.532   10.635   22.124   10.049 0.4076881 14.63145     ? 
1 1 1   26   11   15 o   54.590   9.2059   24.650   6.6646  ?    21.452   9.9326   27.268   8.9883   50.382   14.127   58.798   11.807 -8.415058 18.41179     ? 
1 1 1   26   11   16 o   29.158   8.3359   4.2080   5.0955  ?    2.1394   7.0279   6.5008   7.3988   26.680   11.315   31.636   12.244 -4.956581 16.67174     ? 
1 1 1   26   11   17 o   36.376   8.8052   10.388   5.3996  ?    14.014   7.4157   6.2963   7.8777   41.230   12.401   31.521   12.504 9.708973 17.61048     ? 
1 1 1   26   11   18 o   24.171   7.5023  -1.3539   5.0264  ?    4.1940   6.8763  -7.7194   7.3656   28.225   11.510   20.117   9.6256 8.107714 15.00466     ? 
1 1 1   26   11   19 o   39.491   8.5281   12.843   5.3247  ?    6.8234   7.8132   18.063   7.2759   31.862   12.512   47.120   11.592 -15.25810 17.05611     ? 
1 1 1   26   11   20 o   51.928   8.7191   22.338   5.9403  ?    23.046   9.0581   21.805   7.8686   52.091   13.005   51.766   11.618 0.3247719 17.43820     ? 
1 1 1   26   11   21 o   24.366   7.4952   1.0979   4.6054  ?   -0.7816   7.0200   2.5180   6.1022   23.547   10.595   25.185   10.604 -1.637768 14.99039     ? 
1 1 1   26   11   22 o   46.561   8.7764   19.097   5.5411  ?    19.341   8.5446   18.920   7.2793   46.060   13.169   47.062   11.605 -1.002472 17.55287     ? 
1 1 1   26   12    0 o   58.855   18.613   31.611   12.921  ?    31.611   12.921   0.0000   0.0000   58.855   18.613   58.855   18.613 0.000000 0.000000     ? 
1 1 1   26   12    1 o  118.971   5.8814  101.063   9.2415  ?   109.233   12.410   90.893   13.846  125.051   7.3989  112.890   9.1444 12.16124 11.76279     ? 
1 1 1   26   12    2 o   54.108   7.9265   20.904   5.4424  ?    28.427   9.0198   16.598   6.8247   61.427   11.366   46.788   11.051 14.63898 15.85290     ? 
1 1 1   26   12    3 f   50.102   7.8006   18.447   5.3574  ?    28.111   7.9781   10.510   7.2300   62.617   9.4992   37.587   12.376 25.03016 15.60128     ? 
1 1 1   26   12    4 o   95.235   5.6930   64.482   7.1923  ?    56.507   10.464   71.624   9.9024   89.189   8.7469  101.281   7.2893 -12.09264 11.38608     ? 
1 1 1   26   12    5 o   52.626   7.6429   20.559   5.1990  ?    24.836   7.8367   17.197   6.9481   57.701   10.513   47.550   11.097 10.15098 15.28582     ? 
1 1 1   26   12    6 o   76.319   6.7861   41.860   6.9312  ?    45.897   10.081   38.242   9.5449   79.902   9.4067   72.735   9.7836 7.166908 13.57225     ? 
1 1 1   26   12    7 o   68.190   6.5441   33.339   5.9750  ?    36.080   8.7098   30.903   8.2121   70.875   9.1619   65.505   9.3466 5.370117 13.08814     ? 
1 1 1   26   12    8 o   33.503   8.0716   7.9476   4.6354  ?    3.3764   6.9866   11.542   6.1954   28.266   11.573   38.740   11.254 -10.47475 16.14317     ? 
1 1 1   26   12    9 o   52.025   7.9570   22.558   5.6239  ?    11.326   8.6180   30.889   7.4220   38.404   13.498   65.646   8.4293 -27.24111 15.91398     ? 
1 1 1   26   12   10 o   58.586   7.5082   26.482   5.6595  ?    21.403   8.2977   30.900   7.7390   51.860   12.143   65.311   8.8343 -13.45125 15.01640     ? 
1 1 1   26   12   11 f   66.928   7.6821   34.469   6.6267  ?    29.225   9.5745   39.291   9.1810   60.662   12.190   73.194   9.3517 -12.53141 15.36411     ? 
1 1 1   26   12   12 o   28.818   7.6974   4.7701   4.3847  ?   -0.0452   6.7178   8.3441   5.7875   24.345   10.690   33.291   11.078 -8.946394 15.39486     ? 
1 1 1   26   12   13 o   37.719   7.7871   10.985   4.9635  ?    1.4872   7.5720   18.141   6.5725   26.905   11.585   48.533   10.409 -21.62737 15.57415     ? 
1 1 1   26   12   14 o   30.947   8.7802   5.4214   5.2147  ?    5.8373   9.5627   5.2455   6.2211   32.759   13.491   29.134   11.241 3.625824 17.56050     ? 
1 1 1   26   12   15 o   41.099   10.144   12.340   6.0933  ?    19.835   12.447   9.9771   6.9880   46.557   16.230   35.642   12.173 10.91514 20.28777     ? 
1 1 1   26   12   16 o   23.702   7.6452  -1.2916   4.9572  ?  -11.0257   11.026   1.1743   5.5496   24.073   11.585   23.330   9.9788 0.7422714 15.29038     ? 
1 1 1   26   12   17 o   32.319   8.6453   6.1192   5.2179  ?    12.659   8.4288   2.0555   6.6441   38.867   13.367   25.772   10.968 13.09566 17.29061     ? 
1 1 1   26   12   18 o   44.886   9.6965   17.713   6.4903  ?    14.512   9.7838   20.230   8.6736   40.940   14.383   48.833   13.009 -7.893250 19.39294     ? 
1 1 1   26   12   19 o   52.063   9.1942   23.323   6.4156  ?    24.974   8.7631   21.415   9.4184   54.817   12.229   49.308   13.732 5.508202 18.38836     ? 
1 1 1   26   12   20 o   24.513   7.5954   0.9287   4.8202  ?   -1.8245   7.5937   2.7867   6.2381   23.514   10.752   25.512   10.731 -1.998255 15.19089     ? 
1 1 1   26   12   21 o   39.183   8.7445   13.836   5.2529  ?    11.094   7.9885   15.925   6.9723   35.530   12.934   42.835   11.772 -7.305000 17.48909     ? 
1 1 1   26   13    0 o   32.166   15.155   11.053   7.3715  ?    0.0000   0.0000   11.053   7.3715   32.166   15.155   32.166   15.155 -0.000000 0.000000     ? 
1 1 1   26   13    1 o   81.125   6.2910   47.288   6.8271  ?    43.534   9.6515   51.048   9.6583   77.674   9.2639   84.576   8.5139 -6.902077 12.58201     ? 
1 1 1   26   13    2 o   78.788   6.4464   44.889   6.5262  ?    44.113   10.802   45.335   8.1900   77.423   10.402   80.153   7.6180 -2.729813 12.89290     ? 
1 1 1   26   13    3 o   58.875   8.3555   26.986   6.4225  ?    23.208   9.5257   30.134   8.6965   53.675   13.299   64.075   10.119 -10.40052 16.71108     ? 
1 1 1   26   13    4 o  164.988   5.0153  191.245   11.095  ?   192.694   15.915  189.876   15.476  165.514   7.1689  164.461   7.0158 1.053009 10.03065     ? 
1 1 1   26   13    5 o   86.920   6.2321   53.604   7.1596  ?    59.955   11.332   49.386   9.2365   90.778   9.3072   83.063   8.2904 7.715057 12.46415     ? 
1 1 1   26   13    6 o   57.080   8.7914   27.207   6.3597  ?    20.875   10.938   30.441   7.8167   49.389   15.106   64.771   8.9974 -15.38212 17.58278     ? 
1 1 1   26   13    7 o  141.072   5.6660  143.916   10.470  ?   134.374   16.296  150.625   13.664  135.961   8.9359  146.182   6.9689 -10.22063 11.33207     ? 
1 1 1   26   13    8 o   98.725   6.2795   71.546   8.0907  ?    67.448   12.739   74.317   10.474   95.338   9.9621  102.113   7.6477 -6.774887 12.55904     ? 
1 1 1   26   13    9 o   44.010   9.4442   15.791   5.8465  ?    16.165   10.296   15.612   7.1029   43.775   14.777   44.245   11.765 -0.4694328 18.88843     ? 
1 1 1   26   13   10 o   72.683   6.4931   38.888   6.2685  ?    35.916   9.2621   41.400   8.5149   69.599   9.9217   75.768   8.3786 -6.169525 12.98616     ? 
1 1 1   26   13   11 o   69.633   6.6841   35.373   6.1987  ?    41.647   9.1940   30.145   8.3932   75.485   9.0807   63.782   9.8108 11.70256 13.36827     ? 
1 1 1   26   13   12 o   31.034   7.6940   6.2244   4.5264  ?   -0.6810   6.9263   11.372   5.9802   24.063   10.697   38.004   11.062 -13.94098 15.38807     ? 
1 1 1   26   13   13 o   78.920   6.2993   45.946   6.6200  ?    44.257   9.8296   47.348   8.9555   77.108   9.5041   80.731   8.2703 -3.622986 12.59867     ? 
1 1 1   26   13   14 o   51.722   8.6828   21.992   5.8398  ?    22.342   9.3117   21.765   7.4975   51.122   13.412   52.322   11.031 -1.199615 17.36569     ? 
1 1 1   26   13   15 o   25.917   7.4255   2.0087   4.5242  ?   -5.3036   7.0937   7.0226   5.8740   20.945   9.8510   30.888   11.113 -9.942310 14.85091     ? 
1 1 1   26   13   16 o   51.922   9.1213   22.128   6.1173  ?    24.916   10.324   20.620   7.5940   53.310   14.188   50.533   11.467 2.776871 18.24261     ? 
1 1 1   26   13   17 o   41.772   9.4539   15.625   6.0779  ?    10.867   11.281   17.572   7.2145   37.263   14.904   46.281   11.635 -9.018307 18.90777     ? 
1 1 1   26   13   18 o   61.597   8.0142   34.238   6.3673  ?    13.669   9.4143   51.580   8.6443   39.195   14.073   84.000   7.6723 -44.80545 16.02838     ? 
1 1 1   26   13   19 o   27.150   7.9629   3.3899   4.8775  ?    7.0693   7.1267   0.1481   6.6897   30.753   11.985   23.548   10.487 7.205214 15.92581     ? 
1 1 1   26   14    0 o   88.908   8.7483   56.619   10.201  ?    56.619   10.201   0.0000   0.0000   88.908   8.7483   88.908   8.7483 0.000000 0.000000     ? 
1 1 1   26   14    1 o   67.146   7.3418   33.728   6.5869  ?    33.842   9.7339   33.632   8.9465   66.935   10.842   67.356   9.9027 -0.4205017 14.68368     ? 
1 1 1   26   14    2 o   83.049   7.0880   51.240   7.8866  ?    48.226   11.052   54.367   11.257   80.375   10.252   85.723   9.7908 -5.347992 14.17592     ? 
1 1 1   26   14    3 o   25.065   7.6189   0.7298   4.6019  ?    3.0992   7.0286  -1.0480   6.0883   27.703   11.501   22.427   9.9954 5.275845 15.23781     ? 
1 1 1   26   14    4 o   37.823   8.6667   10.646   5.3594  ?    5.2298   7.4007   16.620   7.7716   30.337   12.093   45.310   12.419 -14.97293 17.33349     ? 
1 1 1   26   14    5 o   53.481   8.1546   22.755   5.8373  ?    29.400   8.1517   15.762   8.3628   63.150   9.6239   43.811   13.167 19.33887 16.30923     ? 
1 1 1   26   14    6 o   44.069   8.8568   15.961   5.7265  ?    10.654   8.4100   20.548   7.8191   37.199   13.307   50.939   11.692 -13.73967 17.71352     ? 
1 1 1   26   14    7 o   85.111   6.4350   53.502   7.2201  ?    62.639   10.077   43.865   10.350   93.432   8.0411   76.790   10.049 16.64237 12.87000     ? 
1 1 1   26   14    8 o   78.045   6.5540   44.657   6.8088  ?    38.081   9.4397   51.789   9.8303   71.645   9.8231   84.445   8.6790 -12.80016 13.10793     ? 
1 1 1   26   14    9 o   60.839   8.1057   28.969   6.4348  ?    27.307   9.4903   30.384   8.7545   58.066   12.551   63.611   10.261 -5.544647 16.21145     ? 
1 1 1   26   14   10 o   62.213   7.6988   30.108   6.1945  ?    24.394   8.7237   35.919   8.7973   54.862   12.173   69.564   9.4285 -14.70136 15.39753     ? 
1 1 1   26   14   11 o   32.652   8.5979   7.7740   5.0358  ?    8.0657   7.2812   7.5065   6.9723   33.079   12.296   32.225   12.021 0.8534660 17.19586     ? 
1 1 1   26   14   12 o   47.760   9.2062   19.926   6.3568  ?    25.338   8.5752   13.325   9.4712   55.892   11.808   39.628   14.127 16.26389 18.41241     ? 
1 1 1   26   14   13 o   32.118   8.6949   6.7251   5.3869  ?    3.1465   7.3935   10.774   7.8647   27.734   11.675   36.501   12.888 -8.767014 17.38987     ? 
1 1 1   26   14   14 o   33.461   7.6188   6.5251   5.2260  ?   -7.2974   8.0103   16.768   6.8957   21.396   10.182   45.525   11.336 -24.12944 15.23753     ? 
1 1 1   26   14   15 o   45.365   8.8410   17.310   5.6755  ?    21.742   8.1485   13.135   7.9094   51.301   12.048   39.429   12.943 11.87176 17.68203     ? 
1 1 1   26   14   16 f   43.933   9.0581   16.570   5.8819  ?    22.376   8.5464   11.344   8.1073   51.198   12.544   36.668   13.071 14.52951 18.11613     ? 
1 1 1   26   14   17 o   32.417   9.0711   8.0985   5.6969  ?    5.2993   10.839   9.1668   6.6962   31.505   13.712   33.328   11.879 -1.822765 18.14229     ? 
1 1 1   26   14   18 o   51.218   9.4473   24.918   6.5614  ?    21.055   11.084   27.002   8.1413   45.410   15.332   57.026   11.043 -11.61613 18.89463     ? 
1 1 1   26   15    0 o   28.301   15.823   8.8918   8.9895  ?    8.8918   8.9895   0.0000   0.0000   28.301   15.823   28.301   15.823 0.000000 0.000000     ? 
1 1 1   26   15    1 o   37.014   9.4307   10.040   6.3957  ?    3.9319   9.3319   15.451   8.7829   30.935   13.074   43.092   13.595 -12.15716 18.86135     ? 
1 1 1   26   15    2 o   44.737   8.4806   16.600   5.9641  ?    5.5676   8.8875   25.639   8.0445   31.934   13.061   57.541   10.820 -25.60713 16.96113     ? 
1 1 1   26   15    3 o   76.032   6.8540   43.808   6.6385  ?    39.018   10.803   46.715   8.4149   71.312   11.294   80.753   7.7690 -9.440926 13.70795     ? 
1 1 1   26   15    4 o   24.913   7.0945  -1.9116   4.4997  ?    8.3704   6.4175 -11.8553   6.3110   33.384   11.653   16.442   8.0957 16.94190 14.18908     ? 
1 1 1   26   15    5 o   45.640   8.8920   17.093   5.7149  ?    13.293   7.9419   21.173   8.2299   40.217   12.953   51.064   12.186 -10.84695 17.78405     ? 
1 1 1   26   15    6 o  115.883   6.6967   98.482   10.334  ?    87.172   13.675  113.537   15.777  108.307   9.4136  123.459   9.5273 -15.15224 13.39343     ? 
1 1 1   26   15    7 o   37.640   8.9353   11.566   5.9865  ?    16.874   7.5832   2.7854   9.7529   45.221   12.214   30.059   13.045 15.16237 17.87065     ? 
1 1 1   26   15    8 o   74.316   7.8560   40.614   7.4391  ?    31.827   9.2878   56.339   12.425   63.259   11.364   85.374   10.850 -22.11545 15.71205     ? 
1 1 1   26   15    9 f   34.563   8.2622   4.9946   5.4611  ?   -4.3547   7.0049   19.484   8.7203   21.369   9.9649   47.756   13.182 -26.38733 16.52449     ? 
1 1 1   26   15   10 o   35.768   7.6956   7.7290   4.8003  ?    19.191   7.4079  -0.5677   6.3025   48.627   11.532   22.909   10.193 25.71799 15.39128     ? 
1 1 1   26   15   11 o   27.480   7.9221   3.2767   4.5724  ?    6.5713   7.2346   1.0855   5.9002   31.184   12.097   23.776   10.232 7.407806 15.84410     ? 
1 1 1   26   15   12 o   44.053   8.6649   16.121   5.2606  ?    16.589   8.1500   15.787   6.8875   44.151   12.932   43.955   11.537 0.1961594 17.32990     ? 
1 1 1   26   15   13 o   55.779   7.8880   25.358   5.6843  ?    21.605   8.7177   28.134   7.4973   50.286   12.871   61.272   9.1227 -10.98537 15.77592     ? 
1 1 1   26   15   14 o   30.211   8.5569   6.0841   5.2864  ?    4.6368   8.0936   7.1610   6.9814   29.283   12.265   31.138   11.936 -1.855413 17.11387     ? 
1 1 1   26   15   15 o   39.983   9.1789   14.393   5.7565  ?    11.216   8.2078   17.468   8.0756   35.854   13.102   44.113   12.859 -8.259346 18.35774     ? 
1 1 1   26   15   16 o   26.078   8.0095   1.9242   5.2750  ?    4.7450   7.5866  -0.7157   7.3395   28.474   11.896   23.682   10.728 4.792145 16.01908     ? 
1 1 1   26   16    0 o  129.837   10.529  123.227   18.060  ?   123.227   18.060   0.0000   0.0000  129.837   10.529  129.837   10.529 0.000000 0.000000     ? 
1 1 1   26   16    1 o   45.804   10.682   18.611   7.6677  ?    14.569   10.283   23.674   11.508   40.956   14.707   50.652   15.495 -9.696651 21.36347     ? 
1 1 1   26   16    2 o   36.320   10.107   9.0673   7.1319  ?    14.837   11.482   5.4428   9.1006   41.165   15.413   31.475   13.079 9.690367 20.21419     ? 
1 1 1   26   16    3 o   24.898   8.1054  -3.9829   6.4562  ?  -10.9581   10.144   0.7664   8.3704   22.899   11.044   26.897   11.867 -3.997953 16.21089     ? 
1 1 1   26   16    4 o   38.003   10.071   11.442   7.4009  ?    16.845   9.8744   4.5153   11.180   43.609   14.468   32.397   14.013 11.21230 20.14182     ? 
1 1 1   26   16    5 o   38.183   8.3981   11.247   5.5768  ?    19.527   7.6653   1.9347   8.1288   48.844   11.826   27.523   11.927 21.32062 16.79619     ? 
1 1 1   26   16    6 o   83.683   7.2313   50.773   7.9032  ?    41.915   9.8998   66.337   13.123   74.415   9.9185   92.950   10.526 -18.53565 14.46268     ? 
1 1 1   26   16    7 o   36.830   9.0944   10.858   5.5516  ?    8.8935   7.5924   13.115   8.1382   34.126   12.581   39.533   13.136 -5.406334 18.18877     ? 
1 1 1   26   16    8 o   47.163   8.5527   18.139   5.4292  ?    21.465   8.1929   15.535   7.2494   51.012   12.148   43.315   12.042 7.696758 17.10547     ? 
1 1 1   26   16    9 o   55.254   8.6150   25.219   6.2086  ?    25.557   8.5910   24.849   8.9827   55.970   11.815   54.538   12.541 1.432076 17.23000     ? 
1 1 1   26   16   10 o   41.277   8.3551   14.094   5.5902  ?    22.661   7.7498   4.8015   8.0715   52.838   11.278   29.716   12.330 23.12207 16.71029     ? 
1 1 1   26   16   11 o   72.229   7.2202   40.797   6.9630  ?    43.450   9.6872   37.961   10.015   75.256   9.5970   69.202   10.790 6.053726 14.44043     ? 
1 1 1   26   16   12 o   82.725   6.7400   52.992   7.4649  ?    54.435   10.376   51.443   10.748   84.297   9.1765   81.154   9.8743 3.143524 13.47995     ? 
1 1 1   26   16   13 o   67.976   7.5402   37.202   6.8695  ?    35.445   9.5202   39.110   9.9223   66.250   10.714   69.701   10.613 -3.450745 15.08049     ? 
1 1 1   26   17    0 o   23.888   14.583   5.2124   8.8495  ?    0.0000   0.0000   5.2124   8.8495   23.888   14.583   23.888   14.583 -0.000000 0.000000     ? 
1 1 1   26   17    1 o   40.117   8.7662   14.086   5.7814  ?    5.6500   9.5228   19.010   7.2757   31.857   13.320   48.376   11.400 -16.51819 17.53241     ? 
1 1 1   26   17    2 o   74.578   7.3955   42.331   7.2017  ?    45.402   11.698   40.456   9.1389   75.691   11.522   73.465   9.2744 2.225647 14.79106     ? 
1 1 1   26   17    3 f   34.784   7.9792   9.9742   4.8558  ?    1.5345   8.3598   14.272   5.9653   27.334   11.966   42.233   10.559 -14.89898 15.95839     ? 
1 1 1   26   17    4 o   24.665   7.5231   1.1279   4.6510  ?   -4.0245   7.9680   3.7907   5.7282   22.981   10.687   26.348   10.591 -3.366425 15.04630     ? 
1 1 1   26   17    5 f   24.493   7.2553   0.4155   4.4268  ?   -5.6564   6.3340   6.2133   6.1894   19.263   9.1342   29.723   11.275 -10.45966 14.51061     ? 
1 1 1   26   17    6 o   23.764   7.5679  -0.8640   5.0823  ?    0.3071   6.7725  -2.3737   7.6895   24.086   10.648   23.442   10.756 0.6448002 15.13572     ? 
1 1 1   26   17    7 o   39.196   8.5400   13.328   4.9726  ?    11.551   7.7453   14.575   6.4859   36.663   12.802   41.728   11.307 -5.065296 17.07990     ? 
1 1 1   26   17    8 o   30.780   8.3776   7.1752   4.9474  ?    2.8725   9.1187   8.9701   5.8896   28.487   12.483   33.074   11.176 -4.586796 16.75512     ? 
1 1 1   26   17    9 o   93.814   6.7623   65.149   8.0586  ?    79.652   14.295   58.393   9.7565   99.427   10.719   88.202   8.2470 11.22524 13.52460     ? 
1 1 1   26   17   10 o   32.862   8.1955   9.2267   5.0537  ?    0.4510   9.3915   12.804   5.9959   26.841   12.150   38.882   11.002 -12.04050 16.39100     ? 
1 1 1   26   18    0 o   19.178   12.131   2.3564   6.6926  ?    2.3564   6.6926   0.0000   0.0000   19.178   12.131   19.178   12.131 0.000000 0.000000     ? 
1 1 1   26   18    1 o   61.860   7.9308   30.752   6.3350  ?    41.589   9.7430   22.815   8.3382   72.592   10.006   51.128   12.307 21.46387 15.86154     ? 
1 1 1   26   18    2 o   28.250   7.9133   2.5249   4.9558  ?   -4.2470   6.5428   11.639   7.5904   20.175   9.4796   36.325   12.673 -16.15004 15.82654     ? 
1 1 1   26   18    3 o   31.395   8.8961   6.6443   5.5609  ?    11.029   9.1298   4.0582   7.0116   35.445   13.634   27.344   11.431 8.101213 17.79212     ? 
1 1 1   26   18    4 o   28.460   8.7509   0.6357   4.9115  ?    12.903   11.490  -2.1067   5.4328   37.247   14.991   19.674   9.0325 17.57330 17.50173     ? 
1 1 1   27    0    1 o   26.838   9.9554   2.0859   6.3256  ?    15.490   9.0920 -10.4888   8.8064   38.751   16.870   14.925   10.575 0.000000 0.000000     ? 
1 1 1   27    0    2 o   16.133   7.9541  -6.2347   5.5396  ?   -4.2776   9.7560  -7.1659   6.7297   18.774   12.762   13.493   9.4972 0.000000 0.000000     ? 
1 1 1   27    0    3 o   35.985   12.621   14.228   7.3324  ?    15.155   8.8297   12.168   13.161   38.397   16.624   33.572   18.995 -0.000000 0.000000     ? 
1 1 1   27    0    4 o   18.687   8.9351  -3.1697   6.4544  ?   -8.3653   11.351  -0.6872   7.8463   18.642   12.945   18.732   12.320 0.000000 0.000000     ? 
1 1 1   27    0    5 o   40.595   12.862   17.973   7.6915  ?    14.174   13.946   19.634   9.2206   35.595   19.777   45.596   16.451 0.000000 0.000000     ? 
1 1 1   27    0    6 o   27.211   11.579   6.4687   7.4694  ?    5.2352   12.752   7.1131   9.2161   27.421   17.086   27.002   15.634 0.000000 0.000000     ? 
1 1 1   27    0    7 o   30.370   12.058   9.4637   6.9848  ?    9.6211   13.186   9.4024   8.2350   31.151   18.396   29.588   15.593 0.000000 0.000000     ? 
1 1 1   27    0    8 o   22.750   10.222   2.4093   6.6191  ?    4.4308   7.7721  -2.9286   12.629   23.178   13.911   22.322   14.981 -0.000000 0.000000     ? 
1 1 1   27    0    9 o   42.657   13.542   17.246   7.6295  ?    26.187   14.486   13.814   8.9751   49.312   21.288   36.003   16.743 0.000000 0.000000     ? 
1 1 1   27    0   10 o   32.749   12.171   7.7223   7.0153  ?    2.2227   8.3183   21.268   13.055   21.516   13.574   43.981   20.206 -0.000000 0.000000     ? 
1 1 1   27    0   11 o  108.872   10.262   89.355   12.133  ?    89.907   14.216   87.875   23.284  112.742   9.5588  105.003   18.161 -0.000000 0.000000     ? 
1 1 1   27    0   12 o   57.757   13.306   31.686   8.7494  ?    32.467   10.270   29.618   16.708   64.050   13.596   51.463   22.878 -0.000000 0.000000     ? 
1 1 1   27    0   13 o   24.547   10.748  -2.1561   6.4009  ?   -7.6694   7.4204   13.876   12.653   14.188   9.9833   34.907   19.037 -0.000000 0.000000     ? 
1 1 1   27    0   14 o   24.166   10.599   3.7754   7.1339  ?    7.3564   8.2743  -6.5964   14.082   26.600   15.057   21.731   14.921 -0.000000 0.000000     ? 
1 1 1   27    0   15 o   78.074   13.084   52.970   10.240  ?    53.559   11.873   51.261   20.232   85.102   10.889   71.046   23.795 -0.000000 0.000000     ? 
1 1 1   27    0   16 o   35.230   13.151   9.7914   7.8237  ?    4.0011   9.0746   26.558   15.442   23.311   14.475   47.148   21.961 -0.000000 0.000000     ? 
1 1 1   27    0   17 o   27.025   11.841   4.7658   7.9324  ?    11.783   14.141   1.5437   9.5820   32.282   19.057   21.768   14.059 0.000000 0.000000     ? 
1 1 1   27    0   18 o   20.764   13.232   1.9972   8.1370  ?    1.9972   8.1370   0.0000   0.0000   20.764   13.232   20.764   13.232 -0.000000 0.000000     ? 
1 1 1   27    0   19 o   59.713   14.956   30.415   10.362  ?    30.415   10.362   0.0000   0.0000   59.713   14.956   59.713   14.956 -0.000000 0.000000     ? 
1 1 1   27    0   20 o   25.163   11.322   2.8513   7.2497  ?   -0.0032   8.4149   11.071   14.279   19.319   12.723   31.007   18.732 -0.000000 0.000000     ? 
1 1 1   27    0   21 o   34.824   14.183   15.580   10.734  ?    17.517   14.611   13.310   15.821   36.655   20.287   32.993   19.825 -0.000000 0.000000     ? 
1 1 1   27    0   22 o   34.300   11.854   10.742   9.3486  ?  -12.3539   14.949   25.575   11.980   19.852   14.010   48.748   19.126 0.000000 0.000000     ? 
1 1 1   27    0   23 o   57.003   12.857   37.403   9.4770  ?    42.604   11.294   25.023   17.424   72.930   12.698   41.077   22.359 -0.000000 0.000000     ? 
1 1 1   27    0   24 f   42.206   12.258   23.609   9.0382  ?    7.2018   17.486   29.591   10.558   28.127   18.460   56.286   16.131 0.000000 0.000000     ? 
1 1 1   27    1    0 o   36.718   15.405   13.520   7.6221  ?    0.0000   0.0000   13.520   7.6221   36.718   15.405   36.718   15.405 -0.000000 0.000000     ? 
1 1 1   27    1    1 o   76.035   6.3936   41.254   6.4488  ?    47.731   9.0970   34.710   9.1431   82.429   8.2280   69.640   9.7884 12.78973 12.78716     ? 
1 1 1   27    1    2 o   55.611   7.7094   22.923   5.6251  ?    26.210   7.9432   19.617   7.9670   60.505   9.7876   50.717   11.914 9.788532 15.41887     ? 
1 1 1   27    1    3 o   76.866   21.891   80.997   34.713  ?    80.502   53.031   81.368   45.917   75.199   31.437   78.533   30.473 -3.333290 43.78229     ? 
1 1 1   27    1    4 o  150.432   5.1112  157.574   10.300  ?   148.443   14.556  166.730   14.576  145.904   7.4379  154.960   7.0126 -9.055466 10.22248     ? 
1 1 1   27    1    5 o  144.906   5.1580  146.259   10.025  ?   148.419   14.233  144.132   14.122  145.987   7.2687  143.826   7.3203 2.161575 10.31602     ? 
1 1 1   27    1    6 o   82.619   6.8298   49.227   7.4804  ?    41.319   10.615   57.028   10.543   75.513   10.480   89.726   8.7604 -14.21320 13.65961     ? 
1 1 1   27    1    7 o   71.038   6.5291   35.953   6.2146  ?    38.173   8.8838   33.825   8.6967   73.272   9.0393   68.804   9.4237 4.468124 13.05814     ? 
1 1 1   27    1    8 o   32.929   8.5448   6.9524   5.0400  ?    9.1715   6.9518   4.4937   7.3175   35.677   12.142   30.181   12.026 5.495436 17.08966     ? 
1 1 1   27    1    9 o   24.783   7.1490  -1.4482   4.4252  ?    6.8682   6.2835  -9.6320   6.2331   32.048   11.498   17.519   8.4987 14.52912 14.29806     ? 
1 1 1   27    1   10 o   71.149   7.6400   38.329   6.8470  ?    30.163   10.226   44.965   9.2182   62.608   12.614   79.689   8.6242 -17.08120 15.28007     ? 
1 1 1   27    1   11 o   83.386   6.4119   49.533   7.1699  ?    48.688   10.174   50.368   10.105   82.617   9.1815   84.154   8.9527 -1.537086 12.82386     ? 
1 1 1   27    1   12 o   25.588   7.8064  -0.1328   4.9426  ?   -2.8520   6.6911   3.1331   7.3327   22.466   10.203   28.710   11.817 -6.243824 15.61279     ? 
1 1 1   27    1   13 o   44.585   9.0480   15.565   5.6920  ?    14.441   7.8241   16.829   8.2959   42.976   12.694   46.193   12.896 -3.216312 18.09601     ? 
1 1 1   27    1   14 o  100.116   5.8813   71.607   7.8508  ?    80.951   11.194   62.561   11.014  106.913   7.8058   93.320   8.7993 13.59316 11.76257     ? 
1 1 1   27    1   15 o   38.051   8.9333   11.307   5.3338  ?    12.216   7.5482   10.400   7.5380   39.288   12.625   36.815   12.642 2.473183 17.86653     ? 
1 1 1   27    1   16 o   40.828   9.0460   13.610   5.9963  ?    18.927   7.9144   6.4453   9.1872   48.528   12.178   33.128   13.379 15.39998 18.09206     ? 
1 1 1   27    1   17 o   42.502   9.2994   14.929   5.9490  ?    17.317   7.9525   11.894   8.9645   46.203   12.520   38.801   13.754 7.401962 18.59889     ? 
1 1 1   27    1   18 o   61.515   7.7402   29.115   6.2244  ?    26.256   8.7979   31.980   8.8074   57.555   11.793   65.476   10.029 -7.921303 15.48048     ? 
1 1 1   27    1   19 o   23.733   7.5789  -1.5226   5.0670  ?   -1.6959   7.8737  -1.4001   6.6199   24.600   11.131   22.867   10.289 1.732670 15.15783     ? 
1 1 1   27    1   20 o   38.011   9.6858   8.0807   6.2306  ?    22.404   11.528   2.1705   7.4054   49.162   15.582   26.860   11.509 22.30288 19.37150     ? 
1 1 1   27    1   21 o   84.961   7.9097   59.107   8.1066  ?    43.730   12.680   69.736   10.542   71.983   13.633   97.938   8.0253 -25.95509 15.81938     ? 
1 1 1   27    1   22 o   34.315   8.4441   7.8742   5.4931  ?   -0.3133   7.7831   16.001   7.7539   25.208   11.263   43.423   12.584 -18.21501 16.88816     ? 
1 1 1   27    1   23 o   25.140   7.7314  -2.1157   5.2526  ?   -9.3615   6.9492   7.5404   8.0222   18.338   8.9141   31.941   12.635 -13.60250 15.46278     ? 
1 1 1   27    1   24 o   44.631   9.4099   18.421   6.0605  ?    17.908   8.5847   18.932   8.5571   43.924   13.372   45.339   13.243 -1.414398 18.81972     ? 
1 1 1   27    2    0 o   67.861   10.595   34.115   8.9434  ?    0.0000   0.0000   34.115   8.9434   67.861   10.595   67.861   10.595 -0.000000 0.000000     ? 
1 1 1   27    2    1 o   97.998   5.8417   67.715   7.6191  ?    57.972   10.699   77.740   10.853   90.511   8.8128  105.484   7.6706 -14.97279 11.68349     ? 
1 1 1   27    2    2 o   55.626   7.6515   22.863   5.5807  ?    26.897   7.9957   19.032   7.7929   61.294   9.7256   49.958   11.815 11.33543 15.30308     ? 
1 1 1   27    2    3 o   74.770   6.4159   39.759   6.4123  ?    43.613   9.1086   35.972   9.0286   78.560   8.6442   70.979   9.4834 7.581100 12.83190     ? 
1 1 1   27    2    4 o   63.840   7.2295   29.794   6.0203  ?    26.645   8.5186   32.937   8.5093   59.716   11.042   67.965   9.3344 -8.248955 14.45896     ? 
1 1 1   27    2    5 o   64.195   7.2605   30.113   6.0968  ?    32.710   8.6418   27.539   8.6026   67.630   9.5266   60.759   10.959 6.871635 14.52098     ? 
1 1 1   27    2    6 o   37.086   8.6116   9.8887   5.2601  ?    4.8805   7.7197   14.229   7.1866   31.073   12.362   43.098   11.993 -12.02507 17.22322     ? 
1 1 1   27    2    7 o   32.312   7.9139   5.7427   4.8171  ?   -1.4751   6.9085   12.573   6.7202   23.960   10.665   40.665   11.695 -16.70548 15.82781     ? 
1 1 1   27    2    8 o   68.537   7.1915   34.531   6.3089  ?    42.432   8.9874   26.855   8.8584   77.417   8.6552   59.657   11.487 17.75976 14.38297     ? 
1 1 1   27    2    9 o  100.194   6.0496   70.814   8.0923  ?    69.040   10.879   73.011   12.108   99.010   8.1919  101.379   8.9042 -2.369080 12.09925     ? 
1 1 1   27    2   10 o  119.527   5.9202  102.065   9.3463  ?    91.164   13.961  110.919   12.582  113.046   9.2074  126.008   7.4442 -12.96163 11.84031     ? 
1 1 1   27    2   11 f   62.169   10.347   32.644   9.6182  ?    49.125   13.003   12.733   14.292   81.314   11.922   43.024   16.913 38.28989 20.69305     ? 
1 1 1   27    2   12 o   23.925   7.4882  -1.2211   4.7909  ?   -3.0840   6.8714   0.5412   6.6832   22.615   10.297   25.234   10.875 -2.618931 14.97650     ? 
1 1 1   27    2   13 o   42.935   8.7535   14.305   5.5264  ?    9.5117   7.8178   19.092   7.8133   36.261   12.845   49.610   11.896 -13.34928 17.50709     ? 
1 1 1   27    2   14 o   44.553   9.8396   15.869   6.4607  ?    13.938   8.4520   18.583   10.021   41.777   13.353   47.329   14.456 -5.552193 19.67919     ? 
1 1 1   27    2   15 o   51.595   8.6278   21.865   6.1414  ?    27.355   8.1860   14.797   9.2885   60.755   10.045   42.435   14.030 18.32090 17.25566     ? 
1 1 1   27    2   16 o   28.391   8.3203   3.4306   5.1573  ?    3.6034   6.8405   3.2031   7.8503   27.992   11.455   28.790   12.070 -0.7980709 16.64058     ? 
1 1 1   27    2   17 o   23.276   7.3189  -1.7479   4.7357  ?    2.0070   6.6877  -5.5243   6.7069   26.171   11.065   20.380   9.5830 5.791098 14.63771     ? 
1 1 1   27    2   18 o   71.543   8.7460   41.305   7.6812  ?    37.719   12.851   43.299   9.5811   66.411   14.805   76.675   9.3161 -10.26351 17.49191     ? 
1 1 1   27    2   19 o   42.051   9.3949   13.840   6.0782  ?    21.652   9.5717   8.5617   7.8683   50.122   13.800   33.980   12.752 16.14194 18.78983     ? 
1 1 1   27    2   20 o   31.422   8.6624   6.1669   5.4095  ?    2.7502   7.5006   9.8702   7.8090   27.485   11.674   35.360   12.801 -7.875755 17.32482     ? 
1 1 1   27    2   21 o   35.095   7.9173   7.7437   5.6184  ?   -6.8530   8.6292   18.485   7.4024   22.576   10.692   47.614   11.679 -25.03794 15.83460     ? 
1 1 1   27    2   22 o   41.489   10.310   6.9631   6.4485  ?    34.106   14.674   0.4667   7.1788   58.036   17.441   24.942   10.998 33.09385 20.61938     ? 
1 1 1   27    2   23 o   36.479   9.3065   11.736   6.0915  ?    7.1523   9.7668   14.653   7.7928   32.367   13.508   40.590   12.806 -8.222824 18.61307     ? 
1 1 1   27    3    0 f   69.924   10.290   35.955   9.0382  ?    0.0000   0.0000   35.955   9.0382   69.924   10.290   69.924   10.290 -0.000000 0.000000     ? 
1 1 1   27    3    1 f   73.076   6.6566   38.217   6.4857  ?    42.807   9.1831   33.648   9.1613   77.743   8.8065   68.409   9.9843 9.333839 13.31320     ? 
1 1 1   27    3    2 o   23.918   7.4712  -1.0621   4.7037  ?   -1.8390   6.4854  -0.1999   6.8321   22.926   10.260   24.911   10.863 -1.984980 14.94238     ? 
1 1 1   27    3    3 o   51.910   8.2149   20.485   5.5839  ?    22.466   7.9517   18.558   7.8430   54.620   11.229   49.200   11.994 5.419994 16.42972     ? 
1 1 1   27    3    4 o  107.915   5.5070   81.658   7.9589  ?    77.000   11.292   86.257   11.220  104.702   8.0403  111.128   7.5273 -6.425972 11.01398     ? 
1 1 1   27    3    5 o   43.461   8.6131   14.488   5.2492  ?    16.367   7.4661   12.651   7.3815   46.181   11.959   40.741   12.399 5.440350 17.22619     ? 
1 1 1   27    3    6 o   56.775   7.7310   24.258   5.7079  ?    18.338   8.1444   29.974   8.0019   48.692   12.428   64.857   9.1983 -16.16554 15.46196     ? 
1 1 1   27    3    7 o   36.514   8.0185   8.7061   5.0348  ?    16.743   7.1289   0.7078   7.1117   46.888   11.437   26.140   11.241 20.74774 16.03691     ? 
1 1 1   27    3    8 o   35.318   8.3564   8.2238   5.1067  ?    2.2145   7.2629   14.100   7.1818   27.763   11.623   42.874   12.010 -15.11097 16.71272     ? 
1 1 1   27    3    9 o   72.400   7.4481   38.082   6.8210  ?    26.825   9.1906   51.886   10.177   59.332   11.962   85.468   8.8779 -26.13603 14.89624     ? 
1 1 1   27    3   10 o   70.915   8.2062   40.181   7.0742  ?    23.451   10.485   54.160   9.5843   54.132   14.247   87.698   8.1480 -33.56595 16.41249     ? 
1 1 1   27    3   11 o   57.491   11.625   27.991   9.7527  ?    35.370   13.527   20.002   14.075   65.705   15.584   49.276   17.254 16.42918 23.25000     ? 
1 1 1   27    3   12 o   45.529   9.1062   16.550   5.8948  ?    19.075   7.8229   13.231   8.9666   49.685   11.896   41.374   13.790 8.311340 18.21232     ? 
1 1 1   27    3   13 o   29.695   8.5994   3.7475   5.5007  ?    5.4302   7.6571   1.9531   7.9072   31.249   12.349   28.142   11.971 3.107336 17.19888     ? 
1 1 1   27    3   14 o   37.566   9.4546   10.695   5.9926  ?    10.022   8.3011   11.427   8.6598   36.664   13.209   38.469   13.530 -1.805229 18.90916     ? 
1 1 1   27    3   15 o   39.582   8.8454   12.224   5.5331  ?    17.271   7.8486   7.2366   7.8016   46.240   12.400   32.925   12.618 13.31536 17.69088     ? 
1 1 1   27    3   16 o   47.181   9.8853   18.561   6.7098  ?    21.204   9.8824   16.300   9.1392   50.131   14.104   44.232   13.855 5.898514 19.77058     ? 
1 1 1   27    3   17 o   52.323   9.1860   22.672   6.3981  ?    20.695   9.8619   24.109   8.4075   49.416   14.154   55.230   11.712 -5.813869 18.37194     ? 
1 1 1   27    3   18 o   60.855   9.1954   29.655   7.0522  ?    33.487   11.782   27.515   8.8034   62.727   14.319   58.982   11.541 3.745655 18.39073     ? 
1 1 1   27    3   19 o   64.035   7.6705   31.882   6.4374  ?    34.389   9.2307   29.509   8.9821   67.224   10.237   60.845   11.426 6.379288 15.34092     ? 
1 1 1   27    3   20 o   61.379   8.7112   30.733   6.9263  ?    30.039   10.770   31.222   9.0449   59.066   13.836   63.692   10.588 -4.625782 17.42247     ? 
1 1 1   27    3   21 o   49.611   9.5268   21.024   6.4259  ?    22.411   10.062   20.069   8.3508   50.335   14.256   48.887   12.642 1.448353 19.05355     ? 
1 1 1   27    3   22 o   39.605   10.154   13.373   6.5644  ?    15.436   12.098   12.512   7.8149   40.923   15.706   38.287   12.874 2.636158 20.30810     ? 
1 1 1   27    3   23 o   38.476   10.267   13.450   7.2329  ?    10.404   9.6396   17.373   10.941   35.070   13.857   41.883   15.154 -6.812958 20.53417     ? 
1 1 1   27    4    0 o   62.092   13.536   30.584   9.8761  ?    0.0000   0.0000   30.584   9.8761   62.092   13.536   62.092   13.536 -0.000000 0.000000     ? 
1 1 1   27    4    1 o   63.517   8.0232   29.655   6.6701  ?    26.529   8.9373   33.585   10.021   59.220   11.667   67.814   11.017 -8.593445 16.04650     ? 
1 1 1   27    4    2 o   53.040   8.1508   22.098   5.9240  ?    31.681   8.1673   11.458   8.6056   66.722   9.1261   39.358   13.508 27.36397 16.30168     ? 
1 1 1   27    4    3 o   61.363   7.8774   27.936   6.3298  ?    28.566   8.7082   27.231   9.2169   62.844   10.331   59.882   11.895 2.961670 15.75471     ? 
1 1 1   27    4    4 o   38.596   8.9577   11.091   5.3942  ?    12.661   7.5600   9.4625   7.6990   40.751   12.574   36.442   12.761 4.308716 17.91534     ? 
1 1 1   27    4    5 o   77.822   6.6518   43.185   6.9357  ?    41.166   9.5460   45.442   10.094   75.915   9.3749   79.728   9.4392 -3.812469 13.30366     ? 
1 1 1   27    4    6 o   33.408   8.1677   6.2756   5.0803  ?    13.484   7.1796  -0.9527   7.1896   41.961   12.094   24.855   10.981 17.10567 16.33535     ? 
1 1 1   27    4    7 o   51.033   8.6254   20.471   5.9610  ?    26.124   8.2269   14.222   8.6490   59.202   10.757   42.863   13.487 16.33958 17.25089     ? 
1 1 1   27    4    8 o   51.332   8.6933   20.190   5.9990  ?    14.827   8.2285   26.274   8.7645   43.698   13.045   58.965   11.495 -15.26670 17.38651     ? 
1 1 1   27    4    9 o   99.247   6.9333   71.768   8.8153  ?    74.484   11.115   67.162   14.474  102.904   8.0527   95.590   11.289 7.313370 13.86655     ? 
1 1 1   27    4   10 o   42.513   9.0167   14.410   6.1957  ?    20.446   7.8948   4.7321   9.9967   51.738   11.656   33.289   13.760 18.44904 18.03332     ? 
1 1 1   27    4   11 o   32.407   8.9103   5.8878   5.7701  ?    9.0054   7.3491   0.8769   9.3171   35.504   12.466   29.311   12.735 6.193228 17.82063     ? 
1 1 1   27    4   12 o   42.373   9.3869   14.064   5.9242  ?    12.976   8.0780   15.330   8.7143   40.826   13.055   43.919   13.492 -3.093369 18.77373     ? 
1 1 1   27    4   13 o  132.042   5.4023  123.565   9.5548  ?   117.025   13.555  130.024   13.471  128.350   7.8735  135.735   7.3991 -7.385254 10.80457     ? 
1 1 1   27    4   14 o   98.141   6.6326   71.739   8.4668  ?    63.664   13.152   77.454   11.065   92.159   10.639  104.123   7.9225 -11.96423 13.26518     ? 
1 1 1   27    4   15 o   53.218   8.5754   24.448   6.3792  ?    12.375   9.9816   32.785   8.2942   39.529   14.448   66.907   9.2422 -27.37773 17.15085     ? 
1 1 1   27    4   16 o   39.502   10.060   12.033   6.3825  ?    12.882   12.110   11.707   7.5102   40.587   15.677   38.417   12.612 2.170238 20.12050     ? 
1 1 1   27    4   17 o   31.527   9.4325   4.1210   6.8838  ?    2.8585   9.5171   5.5062   9.9689   30.246   13.006   32.808   13.666 -2.562727 18.86507     ? 
1 1 1   27    4   18 o   63.464   10.138   35.144   8.4258  ?    38.872   11.291   30.459   12.658   69.102   12.648   57.826   15.848 11.27569 20.27654     ? 
1 1 1   27    4   19 o   31.484   9.3481   5.0297   6.6267  ?    4.0459   8.8110   6.3109   10.055   30.019   12.696   32.949   13.724 -2.930012 18.69626     ? 
1 1 1   27    4   20 o   22.941   7.3429  -2.2646   4.9379  ?    0.8290   6.9849  -5.3553   6.9817   25.145   10.974   20.736   9.7589 4.408598 14.68580     ? 
1 1 1   27    4   21 o   35.149   8.5618   8.4989   5.4688  ?    16.513   7.9783   1.3960   7.5109   44.067   12.763   26.232   11.416 17.83504 17.12351     ? 
1 1 1   27    4   22 o   59.254   8.7378   29.476   6.6467  ?    31.748   10.313   27.863   8.6929   60.461   13.096   58.047   11.571 2.413162 17.47559     ? 
1 1 1   27    4   23 o   24.440   8.0290  -2.3234   5.5849  ?    0.5536   10.698  -3.4012   6.5481   28.171   12.836   20.708   9.6494 7.462444 16.05805     ? 
1 1 1   27    5    0 o   41.780   16.474   17.194   8.8705  ?    17.194   8.8705   0.0000   0.0000   41.780   16.474   41.780   16.474 0.000000 0.000000     ? 
1 1 1   27    5    1 o   33.003   7.9002   4.6455   5.3582  ?   -7.5405   7.9039   15.008   7.2888   21.787   10.293   44.220   11.988 -22.43349 15.80043     ? 
1 1 1   27    5    2 o   59.049   8.6902   26.225   6.5164  ?    24.490   8.2835   29.043   10.555   57.053   11.224   61.044   13.270 -3.991306 17.38033     ? 
1 1 1   27    5    3 o   75.597   7.0765   40.433   7.0821  ?    32.593   9.4065   50.694   10.761   67.044   10.460   84.150   9.5335 -17.10683 14.15302     ? 
1 1 1   27    5    4 o   43.211   8.8388   13.076   5.9447  ?    5.0932   7.9402   23.257   8.9672   31.519   12.538   54.903   12.462 -23.38398 17.67750     ? 
1 1 1   27    5    5 f   17.755   6.0113  -9.1984   4.2749  ?   -3.3772   5.8027 -16.1077   6.3219   20.368   9.3454   15.141   7.5636 5.227262 12.02267     ? 
1 1 1   27    5    6 o   50.050   8.0238   19.583   6.0488  ?    32.403   8.3479   5.4117   8.7769   67.392   9.2352   32.709   13.124 34.68222 16.04760     ? 
1 1 1   27    5    7 f   61.853   8.0286   28.740   6.4614  ?    31.448   8.8653   25.670   9.4370   66.038   10.009   57.669   12.556 8.369400 16.05718     ? 
1 1 1   27    5    8 o   78.382   6.9765   44.189   7.3052  ?    43.770   9.8875   44.694   10.840   78.207   9.4258   78.557   10.288 -0.3505325 13.95303     ? 
1 1 1   27    5    9 o   61.455   8.5506   29.854   6.7916  ?    38.313   9.2275   19.855   10.032   73.143   9.4057   49.768   14.282 23.37469 17.10122     ? 
1 1 1   27    5   10 o  100.283   6.2206   72.101   8.2972  ?    79.384   11.489   64.160   11.996  106.074   8.0749   94.492   9.4647 11.58126 12.44122     ? 
1 1 1   27    5   11 o   93.030   7.5608   65.272   8.9766  ?    70.528   11.451   56.893   14.458   99.483   8.5815   86.577   12.451 12.90575 15.12153     ? 
1 1 1   27    5   12 o   43.207   10.842   13.826   8.0138  ?    21.924   12.472   8.1329   10.458   50.342   16.234   36.073   14.376 14.26964 21.68491     ? 
1 1 1   27    5   13 o   33.511   9.7116   3.9349   7.2877  ?    12.476   11.001  -2.7457   9.7289   40.128   15.074   26.894   12.248 13.23403 19.42319     ? 
1 1 1   27    5   14 o   62.854   9.8907   34.954   8.0153  ?    25.247   13.731   39.971   9.8716   52.374   17.047   73.334   10.036 -20.96066 19.78145     ? 
1 1 1   27    5   15 o   98.227   6.9198   70.994   9.0943  ?    77.316   13.416   65.621   12.370  102.256   9.7818   94.198   9.7903 8.058388 13.83957     ? 
1 1 1   27    5   16 o   52.075   10.090   22.894   7.1344  ?    23.768   11.509   22.349   9.0919   51.985   15.407   52.165   13.032 -0.1800385 20.17938     ? 
1 1 1   27    5   17 o   32.489   8.4781   7.5226   4.9501  ?    5.4948   7.2485   9.2948   6.7763   30.260   11.997   34.717   11.982 -4.457056 16.95611     ? 
1 1 1   27    5   18 o   46.901   8.0188   18.138   5.7057  ?    7.1670   8.2666   28.120   7.8850   32.580   12.845   61.222   9.6022 -28.64218 16.03757     ? 
1 1 1   27    5   19 o   47.173   9.2255   18.672   5.9982  ?    21.480   9.1562   16.561   7.9389   50.029   13.383   44.317   12.701 5.711712 18.45098     ? 
1 1 1   27    5   20 o   42.174   9.3804   15.250   5.9209  ?    14.351   9.0072   15.935   7.8570   40.869   13.821   43.480   12.686 -2.611065 18.76086     ? 
1 1 1   27    5   21 o   27.463   7.9247   1.8722   5.3074  ?   -7.3079   8.0546   8.9169   7.0559   21.294   10.155   33.632   12.169 -12.33771 15.84936     ? 
1 1 1   27    5   22 o   47.628   9.1427   20.430   6.0520  ?    17.681   8.8254   22.871   8.3149   43.774   13.599   51.482   12.224 -7.708645 18.28547     ? 
1 1 1   27    6    0 o   11.468   8.4698 -30.8637   9.9176  ?  -30.8637   9.9176   0.0000   0.0000   11.468   8.4698   11.468   8.4698 0.000000 0.000000     ? 
1 1 1   27    6    1 o   24.196   8.2604 -16.5259   8.1266  ?  -24.4507   11.238  -7.8391   11.766   20.860   10.366   27.533   12.864 -6.672939 16.52084     ? 
1 1 1   27    6    2 o   52.419   12.366   22.965   11.037  ?    32.376   14.787   11.123   16.586   61.738   17.211   43.101   17.761 18.63750 24.73182     ? 
1 1 1   27    6    3 o   82.900   11.060   54.514   10.445  ?    54.007   12.113   55.984   20.625   86.271   10.468   79.529   19.487 6.741402 22.12099     ? 
1 1 1   27    6    4 o   52.991   14.330   22.497   10.430  ?    22.497   10.430   0.0000   0.0000   52.991   14.330  ?   ?       ?      ?     ? 
1 1 1   27    6    5 o   76.497   18.604   69.787   25.343  ?    82.808   31.366   45.303   43.011   89.548   25.103   63.447   27.464 26.10066 37.20829     ? 
1 1 1   27    6    6 o   52.491   10.821   22.713   8.1027  ?    24.468   10.553   20.192   12.646   55.355   14.158   49.627   16.369 5.728199 21.64227     ? 
1 1 1   27    6    7 o   37.653   10.777   4.5081   9.4759  ?   -9.1282   13.894   16.367   12.957   29.577   13.871   45.729   16.499 -16.15181 21.55481     ? 
1 1 1   27    6    8 o   35.632   10.009   5.8335   7.2127  ?    12.799   11.375   1.1498   9.3276   41.689   15.394   29.574   12.796 12.11494 20.01749     ? 
1 1 1   27    6    9 o   90.212   9.3849   58.481   10.185  ?    72.054   19.912   53.672   11.853   94.594   15.694   85.829   10.296 8.764214 18.76972     ? 
1 1 1   27    6   10 o   67.600   9.8707   35.922   8.3453  ?    39.288   14.073   34.096   10.364   68.655   15.633   66.545   12.056 2.110130 19.74145     ? 
1 1 1   27    6   11 o   63.442   10.228   31.834   8.2691  ?    39.623   13.812   27.482   10.324   68.615   15.387   58.269   13.477 10.34611 20.45509     ? 
1 1 1   27    6   12 o   48.519   8.9485   18.503   6.2037  ?    10.794   8.3712   27.895   9.2396   37.504   13.291   59.534   11.986 -22.02984 17.89701     ? 
1 1 1   27    6   13 o   77.261   7.1993   44.070   7.4155  ?    40.768   9.8486   48.393   11.268   74.161   9.9009   80.360   10.454 -6.199738 14.39859     ? 
1 1 1   27    6   14 o  105.679   5.9886   81.776   8.2619  ?    61.882   11.718  101.442   11.651   91.703   9.5267  119.656   7.2593 -27.95293 11.97730     ? 
1 1 1   27    6   15 o   67.144   7.9661   35.512   6.7869  ?    29.093   10.188   40.634   9.1003   59.742   13.077   74.547   9.1013 -14.80508 15.93221     ? 
1 1 1   27    6   16 o   34.454   9.1119   8.5359   5.7108  ?    10.538   8.1979   6.6480   7.9599   36.750   13.139   32.158   12.628 4.591579 18.22374     ? 
1 1 1   27    6   17 o   39.055   9.3533   12.662   5.8722  ?    11.039   8.4622   14.169   8.1554   37.053   13.338   41.057   13.116 -4.003971 18.70651     ? 
1 1 1   27    6   18 f   40.872   9.3940   14.140   6.1259  ?    9.6674   8.8194   18.309   8.5151   35.430   13.454   46.314   13.114 -10.88363 18.78800     ? 
1 1 1   27    6   19 o   22.578   7.3592  -3.3532   5.1903  ?   -4.8992   7.5369  -1.9586   7.1580   21.934   10.264   23.223   10.549 -1.288982 14.71850     ? 
1 1 1   27    6   20 o   49.288   8.6123   20.563   5.7871  ?    15.353   8.3262   25.431   8.0492   42.168   13.227   56.409   11.034 -14.24183 17.22470     ? 
1 1 1   27    6   21 o   42.308   8.3078   15.337   5.5365  ?    6.3067   7.9660   23.774   7.7003   30.693   12.437   53.924   11.019 -23.23017 16.61559     ? 
1 1 1   27    6   22 o   28.696   8.2699   5.3242   5.0107  ?    4.9523   7.4286   5.6346   6.7872   28.578   11.841   28.813   11.548 -0.2357368 16.53972     ? 
1 1 1   27    7    0 o   16.814   11.570  -5.3165   8.5745  ?   -5.3165   8.5745   0.0000   0.0000   16.814   11.570   16.814   11.570 0.000000 0.000000     ? 
1 1 1   27    7    1 o   49.838   9.4799   18.733   6.4619  ?    25.358   10.220   14.320   8.3409   56.694   13.611   42.982   13.199 13.71192 18.95989     ? 
1 1 1   27    7    2 o   42.977   9.5330   15.630   6.8110  ?   -0.6664   14.280   20.429   7.7494   34.104   15.246   51.849   11.449 -17.74512 19.06597     ? 
1 1 1   27    7    3 o   53.923   8.5860   27.416   7.2741  ?   -0.0921   13.210   39.387   8.7143   33.322   14.795   74.525   8.7178 -41.20294 17.17201     ? 
1 1 1   27    7    4 o  109.816   9.4738   94.285   13.170  ?    81.608   21.384  102.032   16.716  101.171   15.758  118.460   10.521 -17.28908 18.94761     ? 
1 1 1   27    7    5 o   78.030   9.0552   49.458   7.9840  ?    39.036   14.663   53.849   9.5188   68.640   16.189   87.421   8.1179 -18.78091 18.11035     ? 
1 1 1   27    7    6 o   32.610   8.8874   6.3612   5.4099  ?    5.8936   8.7362   6.6521   6.8898   33.040   13.148   32.180   11.961 0.8596878 17.77475     ? 
1 1 1   27    7    7 o   21.878   7.1630  -4.7202   5.0113  ?   -7.1896   7.5003  -2.7286   6.7355   21.166   10.008   22.590   10.251 -1.424648 14.32606     ? 
1 1 1   27    7    8 o   23.877   7.6441  -2.7866   5.2507  ?   -0.9836   7.7774  -4.2966   7.1176   25.604   11.361   22.151   10.231 3.452858 15.28821     ? 
1 1 1   27    7    9 o   60.969   8.6735   29.373   6.9530  ?    18.881   9.7859   40.070   9.8808   47.934   14.207   74.005   9.9543 -26.07043 17.34692     ? 
1 1 1   27    7   10 o   54.949   8.9612   24.278   6.5351  ?    29.569   9.2793   19.071   9.2052   61.730   11.634   48.168   13.633 13.56245 17.92244     ? 
1 1 1   27    7   11 o   71.358   7.4105   38.114   7.0837  ?    36.460   10.079   39.728   9.9577   69.601   10.796   73.114   10.154 -3.513268 14.82105     ? 
1 1 1   27    7   12 o  121.147   5.8643  106.698   9.4047  ?    97.086   14.014  114.575   12.686  115.328   9.0594  126.967   7.4490 -11.63889 11.72865     ? 
1 1 1   27    7   13 o   43.405   9.5889   15.645   6.4858  ?    20.252   8.8258   10.237   9.5632   49.664   13.071   37.146   14.033 12.51843 19.17776     ? 
1 1 1   27    7   14 o   73.439   8.3924   41.051   8.1281  ?    38.055   10.449   45.642   12.934   70.789   11.005   76.088   12.673 -5.298920 16.78471     ? 
1 1 1   27    7   15 o   37.531   9.5284   11.112   6.1071  ?    11.573   8.4729   10.613   8.8104   38.060   13.384   37.002   13.566 1.057915 19.05676     ? 
1 1 1   27    7   16 o   42.284   8.9465   14.121   5.8975  ?    7.0743   7.9731   22.634   8.7633   32.353   12.658   52.216   12.646 -19.86322 17.89301     ? 
1 1 1   27    7   17 o   69.349   8.0141   37.544   7.2464  ?    32.360   9.7443   43.958   10.839   63.232   11.927   75.467   10.708 -12.23435 16.02812     ? 
1 1 1   27    7   18 o   30.610   8.3215   4.7277   5.1838  ?    11.451   7.7002  -0.8450   7.0103   37.398   12.778   23.821   10.663 13.57709 16.64308     ? 
1 1 1   27    7   19 o   30.557   8.5318   4.6799   5.3804  ?    10.873   8.2027   0.0030   7.1281   36.531   13.134   24.583   10.893 11.94812 17.06361     ? 
1 1 1   27    7   20 o   26.273   8.0501   1.9295   5.2458  ?    0.9331   7.3757   2.9494   7.4623   25.361   11.167   27.185   11.598 -1.823803 16.10015     ? 
1 1 1   27    7   21 o   31.722   8.8227   7.6786   5.5154  ?    8.8020   7.8724   6.5956   7.7293   32.939   12.663   30.506   12.289 2.433054 17.64545     ? 
1 1 1   27    8    0 o   17.870   11.795  -0.8858   7.2950  ?    0.0000   0.0000  -0.8858   7.2950   17.870   11.795   17.870   11.795 -0.000000 0.000000     ? 
1 1 1   27    8    1 o   74.792   7.7945   42.019   7.3912  ?    31.400   10.450   52.649   10.456   63.721   12.673   85.863   9.0785 -22.14272 15.58906     ? 
1 1 1   27    8    2 o   59.421   8.9039   28.356   6.7022  ?    22.701   11.245   31.472   8.3467   52.616   15.127   66.226   9.3964 -13.61035 17.80781     ? 
1 1 1   27    8    3 o   35.926   8.9360   9.2558   5.6682  ?    2.9385   9.5070   12.740   7.0603   31.149   13.182   40.702   12.068 -9.552570 17.87200     ? 
1 1 1   27    8    4 o   24.761   7.6468  -1.3034   5.1788  ?  -12.3746   9.3431   3.6067   6.2221   21.853   10.554   27.668   11.068 -5.815025 15.29354     ? 
1 1 1   27    8    5 o   31.502   8.5387   2.3479   5.1962  ?    13.259   9.1557  -2.8366   6.3110   41.319   13.935   21.685   9.8720 19.63364 17.07734     ? 
1 1 1   27    8    6 o   70.416   8.5788   38.604   7.2811  ?    35.766   12.687   39.997   8.8909   66.142   14.684   74.689   8.8748 -8.547348 17.15752     ? 
1 1 1   27    8    7 o   36.140   9.3575   7.7283   5.7159  ?    15.121   10.102   4.2466   6.9324   43.215   14.637   29.065   11.663 14.14981 18.71509     ? 
1 1 1   27    8    8 o   42.828   8.1313   12.363   5.5302  ?    26.083   8.5678   2.5652   7.2404   58.039   11.413   27.617   11.586 30.42220 16.26260     ? 
1 1 1   27    8    9 o   56.407   8.4551   25.215   6.1602  ?    24.362   9.2957   25.883   8.2258   54.878   12.854   57.936   10.987 -3.058769 16.91019     ? 
1 1 1   27    8   10 o   82.970   6.7415   50.099   7.4528  ?    43.228   10.007   58.657   11.168   76.479   9.7552   89.460   9.3073 -12.98125 13.48297     ? 
1 1 1   27    8   11 o   54.813   8.8187   25.196   6.8578  ?    12.677   10.038   36.152   9.3907   39.882   14.502   69.745   10.038 -29.86259 17.63735     ? 
1 1 1   27    8   12 o   71.379   7.4822   37.061   7.0316  ?    45.180   11.351   32.006   8.9570   77.240   10.957   65.517   10.192 11.72295 14.96448     ? 
1 1 1   27    8   13 o   32.028   8.8628   6.4241   5.4166  ?    7.2237   8.7282   5.9233   6.9078   33.452   13.196   30.603   11.835 2.849350 17.72560     ? 
1 1 1   27    8   14 o   64.150   8.3152   31.871   6.7717  ?    37.029   10.863   28.592   8.6605   67.840   12.394   60.460   11.088 7.380051 16.63037     ? 
1 1 1   27    8   15 o   30.784   8.8871   5.4720   5.6579  ?    3.8083   9.8372   6.2943   6.9164   30.874   13.248   30.695   11.850 0.1792316 17.77417     ? 
1 1 1   27    8   16 o   68.454   7.9919   36.368   7.0100  ?    39.928   11.292   34.135   8.9413   69.792   12.523   67.116   9.9323 2.676033 15.98384     ? 
1 1 1   27    8   17 o   74.770   7.8795   44.716   7.4324  ?    51.923   10.047   36.008   11.045   83.725   8.9470   65.816   12.973 17.90830 15.75902     ? 
1 1 1   27    8   18 o   35.207   8.8339   8.1945   5.7660  ?    1.1659   7.7804   16.758   8.5879   26.401   11.551   44.013   13.369 -17.61208 17.66786     ? 
1 1 1   27    8   19 o   32.245   9.0128   7.5167   5.7673  ?    7.9238   7.8355   7.0354   8.5196   32.527   12.597   31.963   12.893 0.5635223 18.02553     ? 
1 1 1   27    8   20 o   23.013   7.4574  -2.0684   5.2573  ?    0.0943   7.1653  -4.5901   7.7374   24.142   10.796   21.884   10.291 2.258314 14.91474     ? 
1 1 1   27    9    0 o   78.908   9.5938   45.168   9.7538  ?    0.0000   0.0000   45.168   9.7538   78.908   9.5938   78.908   9.5938 -0.000000 0.000000     ? 
1 1 1   27    9    1 o   44.421   8.9904   15.698   5.6538  ?    14.149   8.1344   17.145   7.8639   42.259   13.044   46.583   12.376 -4.323906 17.98074     ? 
1 1 1   27    9    2 o   43.072   8.9623   15.419   5.6473  ?    10.005   9.9361   18.003   6.8637   37.655   14.285   48.488   10.827 -10.83397 17.92466     ? 
1 1 1   27    9    3 o   39.379   7.4319   9.2750   5.1985  ?    23.740   7.6682  -3.0265   7.0715   55.940   10.608   22.818   10.412 33.12212 14.86383     ? 
1 1 1   27    9    4 o   68.257   7.4865   35.159   6.6266  ?    38.302   9.1138   31.635   9.6523   72.569   9.3632   63.945   11.684 8.623451 14.97307     ? 
1 1 1   27    9    5 o   61.635   8.1788   29.345   6.5865  ?    31.731   9.1053   26.726   9.5394   65.376   10.384   57.894   12.639 7.482307 16.35762     ? 
1 1 1   27    9    6 o   53.957   8.6469   23.040   6.1179  ?    20.179   8.3746   26.315   8.9591   50.101   12.502   57.812   11.949 -7.711025 17.29388     ? 
1 1 1   27    9    7 o   83.134   7.6213   51.878   8.4837  ?    48.195   11.656   56.026   12.371   79.925   10.873   86.342   10.682 -6.416321 15.24257     ? 
1 1 1   27    9    8 f   56.011   9.1457   25.891   6.7528  ?    21.992   10.012   29.146   9.1468   51.022   14.140   61.000   11.603 -9.978603 18.29140     ? 
1 1 1   27    9    9 o   67.335   8.8518   37.922   7.0845  ?    30.144   12.443   41.652   8.6176   58.724   15.551   75.945   8.4598 -17.22132 17.70351     ? 
1 1 1   27    9   10 o   52.514   8.1735   21.915   5.8230  ?    14.155   8.2446   29.639   8.2253   41.662   13.175   63.367   9.6774 -21.70589 16.34691     ? 
1 1 1   27    9   11 o   38.472   8.8711   11.687   5.2547  ?    13.262   7.7623   10.353   7.1393   40.478   12.782   36.467   12.305 4.011105 17.74218     ? 
1 1 1   27    9   12 o   45.565   8.8365   17.282   5.9577  ?    23.863   8.1937   9.9003   8.6782   54.940   11.489   36.191   13.429 18.74843 17.67300     ? 
1 1 1   27    9   13 o   36.982   9.0991   9.4672   5.7224  ?    4.3333   7.3596   17.316   9.0999   29.031   11.881   44.933   13.784 -15.90148 18.19828     ? 
1 1 1   27    9   14 o   41.499   8.9943   14.440   5.4725  ?    14.493   8.0545   14.395   7.4584   41.427   13.012   41.572   12.421 -0.1449814 17.98867     ? 
1 1 1   27    9   15 o   32.677   7.9696   6.6768   5.2200  ?   -3.8993   7.9792   14.590   6.9018   23.204   10.758   42.149   11.761 -18.94510 15.93915     ? 
1 1 1   27    9   16 o   27.604   8.2017   2.9641   5.1894  ?    4.8309   7.3347   1.0930   7.3431   29.353   11.920   25.856   11.269 3.497288 16.40343     ? 
1 1 1   27    9   17 o   27.770   7.9783   3.3917   4.7746  ?    7.3930   7.1002   0.0887   6.4510   31.914   12.083   23.626   10.421 8.287880 15.95651     ? 
1 1 1   27    9   18 o   32.390   8.5511   7.1745   5.2106  ?    12.720   7.8177   2.7414   6.9894   38.319   12.877   26.460   11.255 11.85872 17.10212     ? 
1 1 1   27    9   19 o   49.465   8.8745   21.333   5.9082  ?    25.295   8.8123   18.097   7.9629   53.876   12.445   45.055   12.655 8.820889 17.74909     ? 
1 1 1   27   10    0 o   17.769   11.478   0.5951   6.3914  ?    0.0000   0.0000   0.5951   6.3914   17.769   11.478   17.769   11.478 -0.000000 0.000000     ? 
1 1 1   27   10    1 o   36.434   8.7867   9.8898   5.5260  ?    14.646   7.5233   4.3172   8.1432   42.652   12.405   30.215   12.447 12.43697 17.57341     ? 
1 1 1   27   10    2 o   64.260   6.9534   29.442   5.8528  ?    35.805   9.6268   25.711   7.3716   69.239   10.366   59.282   9.2708 9.957073 13.90684     ? 
1 1 1   27   10    3 o   34.442   8.0582   8.6864   4.6893  ?    3.5624   6.8583   13.185   6.4262   27.992   11.464   40.892   11.327 -12.89927 16.11642     ? 
1 1 1   27   10    4 f   80.382   6.2802   46.754   6.7360  ?    53.698   9.8783   40.718   9.2091   86.164   8.5473   74.600   9.2035 11.56415 12.56031     ? 
1 1 1   27   10    5 o   62.427   7.1056   28.819   5.9315  ?    31.127   8.8204   26.914   8.0142   64.617   10.177   60.237   9.9191 4.379314 14.21126     ? 
1 1 1   27   10    6 o   49.909   8.6710   20.441   5.7720  ?    17.273   8.9309   22.714   7.5639   45.584   13.586   54.233   10.778 -8.649639 17.34191     ? 
1 1 1   27   10    7 o   27.188   7.7415   3.4232   4.4636  ?    0.2927   6.8667   5.7139   5.8739   24.870   10.867   29.506   11.029 -4.636681 15.48291     ? 
1 1 1   27   10    8 o   31.492   7.2292   5.1222   4.6091  ?   -6.2457   6.9150   14.211   6.1829   20.339   9.6144   42.644   10.798 -22.30578 14.45831     ? 
1 1 1   27   10    9 o   28.669   8.2052   3.7083   5.2433  ?   -5.0448   9.5717   7.4610   6.2673   25.206   11.719   32.132   11.488 -6.926367 16.41041     ? 
1 1 1   27   10   10 o   33.933   8.4656   8.2964   5.4465  ?   -0.5530   9.0566   13.310   6.8170   27.161   12.142   40.704   11.800 -13.54271 16.93122     ? 
1 1 1   27   10   11 o   40.658   8.7040   14.152   5.8511  ?    4.5187   9.5712   19.901   7.3935   31.350   13.245   49.967   11.297 -18.61699 17.40800     ? 
1 1 1   27   10   12 o   43.783   8.5811   16.198   5.3950  ?    11.609   8.0847   19.882   7.2438   37.660   13.083   49.906   11.107 -12.24602 17.16217     ? 
1 1 1   27   10   13 o   29.421   8.4968   4.5892   5.3768  ?    6.6172   7.4644   2.4021   7.7516   31.370   12.255   27.472   11.773 3.897839 16.99364     ? 
1 1 1   27   10   14 o   36.022   8.5529   8.8210   5.7491  ?   -0.5667   8.1584   18.081   8.1027   25.667   11.495   46.378   12.668 -20.71117 17.10573     ? 
1 1 1   27   10   15 o   27.062   7.7669  -0.3402   5.1683  ?    9.9065   7.5071  -9.5732   7.1261   35.320   12.579   18.804   9.1143 16.51560 15.53377     ? 
1 1 1   27   10   16 o   41.401   8.8363   13.998   5.7637  ?    7.0512   7.9176   21.829   8.4065   31.889   12.572   50.913   12.421 -19.02329 17.67263     ? 
1 1 1   27   10   17 o   44.768   9.3890   17.910   6.0493  ?    16.093   8.2902   19.978   8.8467   42.399   13.182   47.136   13.374 -4.736477 18.77796     ? 
1 1 1   27   10   18 o   28.142   8.3611   4.2022   5.3901  ?    6.0784   7.6158   2.3192   7.6296   29.868   12.139   26.415   11.501 3.453028 16.72223     ? 
1 1 1   27   11    0 o   25.665   14.140   7.0823   7.0617  ?    7.0823   7.0617   0.0000   0.0000   25.665   14.140   25.665   14.140 0.000000 0.000000     ? 
1 1 1   27   11    1 o   42.603   8.5755   14.545   5.2590  ?    10.864   7.4230   18.254   7.4517   37.264   12.547   47.941   11.693 -10.67714 17.15099     ? 
1 1 1   27   11    2 o   44.176   9.0904   15.367   5.8526  ?    21.605   8.8564   10.532   7.7979   51.466   12.865   36.886   12.847 14.57962 18.18086     ? 
1 1 1   27   11    3 o   40.263   7.8426   13.334   5.2468  ?    1.6514   8.3776   20.873   6.7302   28.088   12.140   52.438   9.9324 -24.35001 15.68520     ? 
1 1 1   27   11    4 f   69.691   6.6961   36.047   6.1831  ?    32.480   9.1256   39.073   8.4069   65.892   10.325   73.490   8.5287 -7.597404 13.39216     ? 
1 1 1   27   11    5 o   36.102   8.0014   9.7938   4.9443  ?    2.0181   7.4463   15.925   6.6123   27.178   11.590   45.026   11.035 -17.84861 16.00278     ? 
1 1 1   27   11    6 o   89.464   6.3956   59.834   7.4486  ?    50.374   11.299   67.106   9.9060   81.981   10.275   96.946   7.6181 -14.96556 12.79112     ? 
1 1 1   27   11    7 o   39.172   8.7583   12.451   5.2620  ?    9.6159   7.8286   14.787   7.1069   35.541   12.825   42.803   11.932 -7.262089 17.51668     ? 
1 1 1   27   11    8 o   97.860   5.7736   69.217   7.5686  ?    71.864   11.050   66.878   10.388   99.518   8.2785   96.202   8.0502 3.315971 11.54723     ? 
1 1 1   27   11    9 o   29.281   8.1091   3.9813   5.1467  ?   -2.8225   7.6100   9.7164   6.9869   23.407   10.726   35.156   12.165 -11.74977 16.21828     ? 
1 1 1   27   11   10 o   53.974   8.1309   24.137   5.8233  ?    16.622   8.6278   30.424   7.8921   44.018   13.407   63.931   9.2036 -19.91294 16.26177     ? 
1 1 1   27   11   11 f   59.693   8.5988   29.179   6.5264  ?    27.649   10.697   30.087   8.2372   56.225   14.185   63.161   9.7232 -6.935452 17.19767     ? 
1 1 1   27   11   12 o   28.917   8.0301   4.1173   5.2148  ?   -6.1908   9.0181   9.2958   6.3919   23.479   11.062   34.354   11.643 -10.87503 16.06027     ? 
1 1 1   27   11   13 o   27.770   8.0593   3.7031   4.8953  ?    1.0500   7.4443   5.7243   6.4977   25.941   11.325   29.599   11.469 -3.658815 16.11864     ? 
1 1 1   27   11   14 o   43.731   9.2319   16.560   5.8414  ?    15.250   8.9116   17.547   7.7348   41.778   13.739   45.683   12.335 -3.905117 18.46377     ? 
1 1 1   27   11   15 o   45.012   9.1961   18.006   6.0017  ?    21.290   8.2072   14.231   8.7991   50.015   12.316   40.008   13.660 10.00700 18.39217     ? 
1 1 1   27   11   16 o   33.533   8.3339   7.0677   5.7390  ?    17.304   7.9438  -4.1078   8.3004   44.073   12.727   22.993   10.763 21.08011 16.66785     ? 
1 1 1   27   11   17 f   34.512   8.5866   8.8978   5.5668  ?    17.065   8.0307   1.3435   7.7235   43.335   12.876   25.690   11.364 17.64490 17.17320     ? 
1 1 1   27   12    0 o   27.190   14.511   8.2143   7.2052  ?    0.0000   0.0000   8.2143   7.2052   27.190   14.511   27.190   14.511 -0.000000 0.000000     ? 
1 1 1   27   12    1 o   84.745   6.2051   52.528   7.0306  ?    47.772   9.8921   57.383   9.9943   80.556   9.1552   88.934   8.3784 -8.377556 12.41029     ? 
1 1 1   27   12    2 o   50.171   9.0451   20.850   6.0734  ?    20.330   9.2900   21.238   8.0262   48.972   13.638   51.369   11.885 -2.396877 18.09014     ? 
1 1 1   27   12    3 o   43.072   8.8458   15.112   5.2741  ?    15.812   8.8323   14.724   6.5750   43.233   13.632   42.912   11.276 0.3211784 17.69156     ? 
1 1 1   27   12    4 o   46.539   8.4036   17.396   5.2843  ?    21.010   7.8588   14.414   7.1392   51.075   11.720   42.003   12.047 9.071995 16.80720     ? 
1 1 1   27   12    5 o   84.338   6.0343   51.797   6.7979  ?    58.667   9.9592   45.803   9.3018   89.763   8.2718   78.913   8.7880 10.84954 12.06868     ? 
1 1 1   27   12    6 o   29.673   8.2755   4.6333   4.8585  ?    8.9566   7.7061   1.7810   6.2593   34.315   12.670   25.031   10.649 9.283398 16.55110     ? 
1 1 1   27   12    7 o   52.298   8.1565   22.088   5.5489  ?    21.976   8.2498   22.180   7.4985   51.722   12.106   52.873   10.934 -1.151230 16.31295     ? 
1 1 1   27   12    8 o   59.653   7.7388   29.437   5.8251  ?    18.087   8.5741   39.167   7.9384   45.965   13.207   73.340   8.0699 -27.37495 15.47750     ? 
1 1 1   27   12    9 o   56.523   8.2778   25.697   5.9967  ?    26.704   9.3234   24.986   7.8315   56.738   12.581   56.309   10.761 0.4284439 16.55570     ? 
1 1 1   27   12   10 o   80.123   6.3105   47.757   6.7364  ?    44.018   9.7943   51.114   9.2799   76.599   9.5329   83.647   8.2712 -7.047531 12.62099     ? 
1 1 1   27   12   11 o   37.033   8.1176   10.322   5.2435  ?    1.3969   7.5949   18.451   7.2482   26.403   11.485   47.663   11.475 -21.26045 16.23525     ? 
1 1 1   27   12   12 o   54.930   8.4274   25.035   6.0112  ?    22.690   8.9701   26.947   8.0987   51.538   12.983   58.322   10.749 -6.783360 16.85483     ? 
1 1 1   27   12   13 o   70.071   8.3402   40.367   7.3063  ?    38.604   11.883   41.439   9.2642   66.301   13.811   73.841   9.3538 -7.540009 16.68043     ? 
1 1 1   27   12   14 o   30.458   8.7549   5.8297   6.0360  ?   -2.6427   10.608   9.8866   7.3402   26.573   12.348   34.344   12.414 -7.771248 17.50975     ? 
1 1 1   27   12   15 o   40.663   8.3454   13.056   5.7467  ?    25.561   8.5121   2.5829   7.7900   54.551   11.963   26.776   11.639 27.77504 16.69078     ? 
1 1 1   27   13    0 o   41.300   15.429   16.943   7.9655  ?    0.0000   0.0000   16.943   7.9655   41.300   15.429   41.300   15.429 -0.000000 0.000000     ? 
1 1 1   27   13    1 f   32.177   8.6389   7.1645   5.3187  ?    3.6705   7.8095   10.187   7.2637   28.675   12.031   35.678   12.401 -7.002390 17.27771     ? 
1 1 1   27   13    2 o   52.955   8.2300   22.784   5.8380  ?    27.857   8.1838   17.526   8.3306   60.527   10.080   45.382   13.012 15.14572 16.45997     ? 
1 1 1   27   13    3 o   54.035   8.2801   24.799   5.7706  ?    18.638   9.4901   28.413   7.2687   46.027   14.070   62.044   8.7344 -16.01749 16.56030     ? 
1 1 1   27   13    4 o   14.415   7.1432 -15.5207   3.3081  ?  -11.0299   5.1969 -18.5802   4.2895   14.415   7.1432  ?   ?       ?      ?     ? 
1 1 1   27   13    5 o   41.825   8.0949   14.549   5.2366  ?    6.1117   7.7288   21.709   7.1198   31.027   12.361   52.623   10.456 -21.59595 16.18986     ? 
1 1 1   27   13    6 o   48.129   7.9990   20.108   5.5824  ?    9.1850   8.6687   27.848   7.2969   34.889   13.317   61.368   8.8648 -26.47920 15.99797     ? 
1 1 1   27   13    7 o   43.436   8.7134   15.594   5.2960  ?    17.358   7.9081   14.159   7.1313   45.500   12.550   41.373   12.091 4.126957 17.42689     ? 
1 1 1   27   13    8 o   19.909   6.5365  -6.0236   4.5014  ?  -13.3916   6.5837   0.4442   6.1684   16.264   8.0559   23.555   10.296 -7.291710 13.07296     ? 
1 1 1   27   13    9 o   64.109   7.1902   31.386   6.1651  ?    33.069   9.1425   29.983   8.3491   65.487   10.408   62.730   9.9229 2.757072 14.38044     ? 
1 1 1   27   13   10 o  120.541   5.5443  106.664   8.9139  ?    99.483   12.964  113.103   12.277  116.035   8.3295  125.046   7.3196 -9.010269 11.08860     ? 
1 1 1   27   13   11 o   34.873   8.8331   9.8347   5.2776  ?    12.873   7.8834   7.3671   7.1044   38.366   12.931   31.379   12.037 6.987131 17.66615     ? 
1 1 1   27   13   12 o   48.398   8.7485   20.358   5.6870  ?    22.159   8.4366   18.858   7.6992   50.249   12.554   46.547   12.188 3.701603 17.49696     ? 
1 1 1   27   13   13 o   32.384   8.9151   8.3638   5.5796  ?    7.5729   7.8629   9.1660   7.9188   31.504   12.494   33.263   12.721 -1.758890 17.83012     ? 
1 1 1   27   14    0 o   26.928   14.864   8.2014   7.8197  ?    8.2014   7.8197   0.0000   0.0000   26.928   14.864   26.928   14.864 0.000000 0.000000     ? 
1 1 1   27   14    1 o   36.211   9.1174   10.356   5.6026  ?    13.046   8.3088   8.1142   7.5870   39.311   13.275   33.112   12.502 6.198963 18.23486     ? 
1 1 1   27   14    2 o   34.292   8.7470   9.1782   5.1538  ?    9.5408   7.2513   8.8080   7.3265   34.751   12.364   33.834   12.376 0.9165916 17.49391     ? 
1 1 1   27   14    3 o   43.193   8.8926   14.537   5.3701  ?    21.589   9.0180   10.663   6.6845   50.151   13.219   36.234   11.898 13.91711 17.78527     ? 
1 1 1   27   14    4 o   62.030   8.2164   32.205   6.3846  ?    25.130   10.099   36.915   8.2404   53.467   13.939   70.593   8.7029 -17.12543 16.43282     ? 
1 1 1   27   14    5 o   38.181   8.6025   12.216   5.1856  ?    8.1025   7.6865   15.651   7.0251   32.953   12.549   43.408   11.770 -10.45502 17.20493     ? 
1 1 1   27   14    6 o   54.027   8.9158   26.192   6.3513  ?    19.491   10.912   29.625   7.8107   45.449   15.213   62.604   9.3017 -17.15511 17.83166     ? 
1 1 1   27   14    7 o   53.090   8.8785   24.127   6.1089  ?    24.256   9.8608   24.047   7.7822   51.822   13.900   54.357   11.050 -2.534740 17.75694     ? 
1 1 1   27   14    8 o   30.503   8.6805   6.2422   5.3135  ?    7.1732   8.6880   5.6858   6.7160   31.900   12.965   29.107   11.546 2.792850 17.36098     ? 
1 1 1   27   14    9 o   35.234   9.0915   10.426   5.4440  ?    12.175   8.9454   9.3970   6.8607   36.886   13.645   33.581   12.018 3.305054 18.18298     ? 
1 1 1   27   14   10 o   36.517   8.0280   11.025   5.7418  ?   -4.0691   9.3679   20.107   7.2669   24.261   11.381   48.774   11.325 -24.51308 16.05608     ? 
1 1 1   27   15    0 o   26.252   14.377   8.0599   7.2508  ?    8.0599   7.2508   0.0000   0.0000   26.252   14.377   26.252   14.377 0.000000 0.000000     ? 
1 1 1   27   15    1 o   37.919   8.9881   12.633   5.3864  ?    12.714   7.6474   12.553   7.5881   38.016   12.736   37.822   12.686 0.1937675 17.97616     ? 
1 1 1   27   15    2 o   33.323   8.5549   8.3014   5.5643  ?    14.549   7.5258   0.7684   8.2641   40.579   12.550   26.067   11.629 14.51242 17.10989     ? 
1 1 1   27   15    3 o   34.105   8.6439   8.0565   4.9829  ?    15.912   8.5601   4.0305   6.1283   41.617   13.452   26.594   10.858 15.02296 17.28778     ? 
1 1 1   27   15    4 o   97.241   6.5147   73.232   8.2888  ?    69.789   12.943   75.625   10.792   93.734   10.295  100.748   7.9863 -7.013733 13.02942     ? 
1 1 1   27   15    5 o   62.104   8.0764   32.068   6.5258  ?    26.299   9.0808   38.228   9.3844   54.680   12.635   69.528   10.063 -14.84825 16.15278     ? 
1 1 1   27   15    6 f   43.829   9.2443   17.592   5.8484  ?    17.171   8.3702   17.995   8.1751   43.161   13.217   44.498   12.928 -1.336376 18.48857     ? 
1 1 1   28    0    0 o   45.624   19.657   21.332   12.356  ?    21.332   12.356   0.0000   0.0000   45.624   19.657   45.624   19.657 0.000000 0.000000     ? 
1 1 1   28    0    1 f   55.060   13.375   29.524   8.9806  ?    33.010   12.742   26.083   12.660   60.072   18.133   50.048   19.667 -0.000000 0.000000     ? 
1 1 1   28    0    2 o   34.354   12.647   13.810   8.3052  ?    6.5283   14.083   17.693   10.284   28.433   17.822   40.275   17.949 0.000000 0.000000     ? 
1 1 1   28    0    3 o   20.253   9.6257  -3.5767   6.6223  ?    4.1671   11.816  -7.1233   7.9962   25.428   16.098   15.078   10.557 0.000000 0.000000     ? 
1 1 1   28    0    4 o   24.820   10.695   0.6815   6.6110  ?    13.347   11.700  -5.2585   8.0126   33.684   18.326   15.957   11.031 0.000000 0.000000     ? 
1 1 1   28    0    5 o   31.017   12.375   9.8002   7.3402  ?    7.4320   8.8179   15.144   13.246   26.629   15.347   35.405   19.417 -0.000000 0.000000     ? 
1 1 1   28    0    6 o   54.098   13.353   26.150   8.2420  ?    37.042   15.112   21.538   9.8332   61.301   20.583   46.895   17.015 0.000000 0.000000     ? 
1 1 1   28    0    7 o   28.123   10.738   7.4580   7.1846  ?    14.293   8.5895  -8.4622   13.109   36.310   16.405   19.937   13.860 -0.000000 0.000000     ? 
1 1 1   28    0    8 o   27.514   11.421   3.6283   6.7834  ?    16.442   12.687  -1.5013   8.0271   36.927   19.383   18.101   12.084 0.000000 0.000000     ? 
1 1 1   28    0    9 o   22.852   10.463   2.0448   7.0177  ?    2.0947   8.3687   1.9266   12.881   21.090   13.432   24.614   16.045 -0.000000 0.000000     ? 
1 1 1   28    0   10 o  100.040   10.360   75.880   11.342  ?    82.538   21.808   73.412   13.279   99.571   18.102  100.509   10.083 0.000000 0.000000     ? 
1 1 1   28    0   11 o  107.649   9.7403   86.155   11.776  ?    82.804   13.774   95.258   22.703  107.013   9.7843  108.286   16.845 -0.000000 0.000000     ? 
1 1 1   28    0   12 o   25.266   11.384   0.8621   7.4522  ?    13.291   14.489  -3.6083   8.6897   33.052   19.394   17.480   11.928 0.000000 0.000000     ? 
1 1 1   28    0   13 o   36.768   13.553   15.891   8.0986  ?    14.838   9.4188   18.877   15.861   35.909   17.107   37.628   21.025 -0.000000 0.000000     ? 
1 1 1   28    0   14 o   28.328   15.751   9.2288   8.8525  ?    9.2288   8.8525   0.0000   0.0000   28.328   15.751   28.328   15.751 -0.000000 0.000000     ? 
1 1 1   28    0   15 o   85.243   10.692   54.322   11.704  ?    54.322   11.704   0.0000   0.0000   85.243   10.692   85.243   10.692 -0.000000 0.000000     ? 
1 1 1   28    0   16 o   51.611   16.835   25.449   10.319  ?    25.449   10.319   0.0000   0.0000   51.611   16.835   51.611   16.835 -0.000000 0.000000     ? 
1 1 1   28    0   17 o   39.922   11.097   19.535   8.7303  ?   -6.3945   16.987   28.842   10.177   23.004   15.941   56.839   15.443 0.000000 0.000000     ? 
1 1 1   28    0   18 o   17.936   9.0206 -14.3493   7.8228  ?    1.9820   13.001 -23.6173   9.7941   23.621   15.642   12.250   8.9895 0.000000 0.000000     ? 
1 1 1   28    0   19 o   59.820   16.375   41.764   12.155  ?    50.086   20.059   36.934   15.280   63.006   24.755   56.634   21.442 0.000000 0.000000     ? 
1 1 1   28    1    0 o   48.332   14.932   20.907   8.4720  ?    0.0000   0.0000   20.907   8.4720   48.332   14.932   48.332   14.932 -0.000000 0.000000     ? 
1 1 1   28    1    1 o   40.238   9.0417   12.850   5.5222  ?    11.022   7.7571   14.729   7.8631   37.702   12.826   42.773   12.748 -5.071510 18.08347     ? 
1 1 1   28    1    2 o   43.688   9.1723   15.457   5.8875  ?    11.846   8.3551   19.018   8.2975   38.822   13.311   48.553   12.624 -9.731319 18.34462     ? 
1 1 1   28    1    3 o   89.813   6.0184   58.163   7.2416  ?    61.682   10.308   54.734   10.176   92.653   8.2943   86.972   8.7230 5.681252 12.03689     ? 
1 1 1   28    1    4 o  107.900   5.6347   83.322   8.1488  ?    79.607   11.499   87.069   11.550  105.338   8.1385  110.462   7.7952 -5.124352 11.26947     ? 
1 1 1   28    1    5 o   93.112   5.9239   62.545   7.3860  ?    66.542   10.458   58.567   10.433   96.297   8.0969   89.928   8.6493 6.368996 11.84776     ? 
1 1 1   28    1    6 o   33.863   8.8055   8.2598   5.2521  ?    7.8259   7.7735   8.6243   7.1241   33.545   12.657   34.181   12.245 -0.6361618 17.61106     ? 
1 1 1   28    1    7 o   52.737   8.2597   22.139   5.7183  ?    17.991   8.1242   26.212   8.0502   47.043   12.616   58.431   10.665 -11.38795 16.51945     ? 
1 1 1   28    1    8 o  125.701   5.7040  112.708   9.5788  ?   106.318   12.867  120.651   14.346  121.928   7.8679  129.475   8.2607 -7.547455 11.40803     ? 
1 1 1   28    1    9 o   68.819   7.0482   35.188   6.4915  ?    37.953   9.2399   32.492   9.1219   71.730   9.6038   65.908   10.319 5.821518 14.09636     ? 
1 1 1   28    1   10 o   57.022   8.1711   25.885   6.1315  ?    17.454   8.6653   34.339   8.6773   45.816   13.310   68.227   9.4821 -22.41041 16.34229     ? 
1 1 1   28    1   11 o   63.370   7.8941   31.196   6.5171  ?    26.934   9.1516   35.580   9.2831   57.845   12.180   68.896   10.046 -11.05062 15.78826     ? 
1 1 1   28    1   12 o   38.507   9.7286   12.269   6.4006  ?    13.801   8.1274   9.7680   10.386   40.627   13.105   36.386   14.382 4.240726 19.45719     ? 
1 1 1   28    1   13 o   52.831   9.8397   24.210   6.9427  ?    24.116   8.7733   24.367   11.356   54.039   12.371   51.624   15.305 2.415539 19.67939     ? 
1 1 1   28    1   14 o   54.004   9.3880   24.733   6.7044  ?    24.173   8.8699   25.479   10.240   53.952   12.502   54.055   14.009 -0.1034050 18.77590     ? 
1 1 1   28    1   15 o   35.982   8.9559   9.9374   5.8095  ?    3.7970   8.5754   15.146   7.8982   29.585   12.520   42.379   12.810 -12.79371 17.91175     ? 
1 1 1   28    1   16 o   52.601   10.493   22.588   7.2002  ?    33.397   13.404   18.204   8.5364   59.235   16.340   45.968   13.170 13.26653 20.98622     ? 
1 1 1   28    1   17 o   35.245   9.5738   9.6169   7.1207  ?   -1.3473   12.236   15.231   8.7560   29.188   13.458   41.302   13.621 -12.11405 19.14750     ? 
1 1 1   28    1   18 o   46.328   9.9346   19.602   6.6105  ?    24.196   10.531   16.615   8.4922   50.087   14.708   42.568   13.359 7.519409 19.86927     ? 
1 1 1   28    2    0 o   29.441   15.339   9.6426   7.9009  ?    0.0000   0.0000   9.6426   7.9009   29.441   15.339   29.441   15.339 -0.000000 0.000000     ? 
1 1 1   28    2    1 o   47.645   8.5696   18.369   5.8311  ?    26.038   8.1959   10.508   8.2979   58.181   10.903   37.109   13.224 21.07251 17.13911     ? 
1 1 1   28    2    2 o   32.208   9.0424   5.7961   5.7946  ?    8.7894   8.9710   3.6531   7.5905   35.426   13.541   28.990   11.987 6.436197 18.08480     ? 
1 1 1   28    2    3 o   36.319   8.2072   8.7826   5.3244  ?    17.644   7.5369  -0.0458   7.5228   47.036   11.929   25.603   11.276 21.43364 16.41441     ? 
1 1 1   28    2    4 o   85.787   6.2190   53.393   7.1417  ?    49.183   9.9798   57.811   10.224   82.123   9.0601   89.451   8.5217 -7.327591 12.43800     ? 
1 1 1   28    2    5 o   76.500   6.5469   42.861   6.7150  ?    41.338   9.4442   44.417   9.5497   75.039   9.3832   77.961   9.1324 -2.922379 13.09371     ? 
1 1 1   28    2    6 o   34.640   8.9385   8.6395   5.3909  ?    10.494   8.0585   7.1371   7.2528   36.893   13.044   32.387   12.224 4.506207 17.87693     ? 
1 1 1   28    2    7 o   32.827   8.5018   7.1602   5.0728  ?    11.005   7.2843   3.5402   7.0685   37.446   12.427   28.209   11.606 9.237341 17.00357     ? 
1 1 1   28    2    8 o   80.869   6.3631   47.618   6.8825  ?    52.434   9.9036   43.121   9.5716   85.042   8.6823   76.695   9.3044 8.346764 12.72612     ? 
1 1 1   28    2    9 o   35.460   9.3797   9.1328   5.9313  ?    8.9746   7.6462   9.3720   9.3987   34.820   12.657   36.100   13.846 -1.280323 18.75946     ? 
1 1 1   28    2   10 o   71.058   8.5333   39.727   7.7945  ?    30.458   10.763   49.949   11.303   60.580   13.582   81.536   10.335 -20.95609 17.06667     ? 
1 1 1   28    2   11 o   58.833   8.9243   28.547   6.8998  ?    31.681   9.1589   24.435   10.492   64.557   10.577   53.108   14.377 11.44894 17.84868     ? 
1 1 1   28    2   12 o   76.271   7.4399   45.391   7.0756  ?    59.234   10.045   31.756   9.9688   90.116   8.3100   62.425   12.343 27.69127 14.87986     ? 
1 1 1   28    2   13 o   44.971   9.1231   17.288   6.0112  ?    12.224   8.6661   21.985   8.3451   38.342   13.530   51.600   12.242 -13.25809 18.24630     ? 
1 1 1   28    2   14 o   48.827   10.295   21.449   7.2476  ?    20.067   11.347   22.401   9.4195   46.654   15.511   51.001   13.542 -4.347656 20.59099     ? 
1 1 1   28    2   15 o   54.718   8.9545   26.404   6.8052  ?    15.972   10.472   34.029   8.9531   42.440   14.882   66.996   9.9632 -24.55653 17.90903     ? 
1 1 1   28    2   16 o   34.519   9.2823   8.3087   5.9519  ?    13.540   9.3805   4.7835   7.7005   39.570   14.064   29.468   12.118 10.10172 18.56459     ? 
1 1 1   28    2   17 o   64.423   7.8240   33.272   6.6176  ?    35.579   9.7666   31.313   8.9979   66.866   10.890   61.980   11.237 4.886417 15.64796     ? 
1 1 1   28    2   18 o   41.440   11.212   11.457   7.0178  ?    33.418   16.693   6.7431   7.7345   52.200   18.740   30.681   12.316 21.51834 22.42476     ? 
1 1 1   28    3    0 o   57.574   14.021   27.548   9.3812  ?    0.0000   0.0000   27.548   9.3812   57.574   14.021   57.574   14.021 -0.000000 0.000000     ? 
1 1 1   28    3    1 o   50.301   9.0722   20.607   6.1423  ?    21.203   8.6522   20.002   8.7212   51.152   12.675   49.451   12.983 1.700985 18.14450     ? 
1 1 1   28    3    2 o   59.966   9.2655   28.745   7.1572  ?    32.483   11.211   26.173   9.2988   62.810   13.694   57.121   12.485 5.688362 18.53092     ? 
1 1 1   28    3    3 o   32.602   8.7111   7.0812   5.2791  ?    9.1982   7.4568   4.9539   7.4748   35.077   12.532   30.127   12.103 4.950689 17.42221     ? 
1 1 1   28    3    4 o   55.224   8.1206   24.273   5.9502  ?    15.988   8.4640   32.369   8.3666   44.059   13.248   66.389   9.3956 -22.33035 16.24117     ? 
1 1 1   28    3    5 o   52.179   9.1209   21.953   6.3001  ?    20.049   8.3149   24.518   9.6534   49.782   12.477   54.575   13.307 -4.793610 18.24178     ? 
1 1 1   28    3    6 o   54.780   9.3372   24.481   6.7937  ?    21.336   9.3073   28.067   9.9391   50.737   13.456   58.822   12.948 -8.085033 18.67436     ? 
1 1 1   28    3    7 o   69.795   7.3816   36.098   6.8707  ?    32.712   9.1425   40.491   10.415   66.172   10.301   73.418   10.576 -7.245750 14.76329     ? 
1 1 1   28    3    8 o   50.156   9.2592   20.451   6.2817  ?    17.913   8.4088   23.657   9.4492   46.700   12.965   53.611   13.223 -6.910698 18.51844     ? 
1 1 1   28    3    9 o   29.018   8.6889   3.0607   5.7671  ?    3.4371   7.4197   2.4863   9.1662   28.442   11.813   29.595   12.745 -1.153269 17.37771     ? 
1 1 1   28    3   10 o   37.073   9.1930   10.854   5.6425  ?    10.380   8.5187   11.224   7.5315   36.632   13.353   37.515   12.639 -0.8831291 18.38595     ? 
1 1 1   28    3   11 o   84.189   6.5080   52.480   7.3444  ?    55.023   10.512   50.056   10.265   86.284   9.0834   82.095   9.3224 4.188934 13.01596     ? 
1 1 1   28    3   12 o   41.547   9.6018   14.744   6.1246  ?    14.576   9.4862   14.864   8.0202   41.130   14.178   41.964   12.952 -0.8337135 19.20355     ? 
1 1 1   28    3   13 o   55.773   9.4532   29.148   7.2811  ?    17.383   12.651   34.975   8.9034   43.472   16.198   68.075   9.7509 -24.60344 18.90635     ? 
1 1 1   28    3   14 o   96.808   10.997   84.141   10.593  ?    75.704   22.934   86.429   11.943   84.748   20.417  108.869   8.1790 -24.12096 21.99454     ? 
1 1 1   28    3   15 o   35.842   9.4202   9.9337   6.3229  ?    5.1192   9.4741   13.800   8.4905   31.441   13.224   40.242   13.419 -8.801315 18.84041     ? 
1 1 1   28    3   16 o   31.824   9.3670   4.8923   6.7688  ?    0.0744   9.0900   10.889   10.141   27.005   12.112   36.643   14.292 -9.637100 18.73405     ? 
1 1 1   28    3   17 o   31.320   9.3282   4.1398   6.9544  ?   -2.2870   9.3243   12.196   10.440   25.432   11.734   37.208   14.505 -11.77603 18.65639     ? 
1 1 1   28    3   18 o   42.351   9.4082   14.958   6.5945  ?    5.8813   8.6668   27.439   10.163   30.333   12.697   54.369   13.887 -24.03619 18.81631     ? 
1 1 1   28    4    0 o   27.907   16.018   8.3916   9.5443  ?    8.3916   9.5443   0.0000   0.0000   27.907   16.018   27.907   16.018 0.000000 0.000000     ? 
1 1 1   28    4    1 o   64.798   9.4662   34.292   7.9554  ?    33.971   11.263   34.611   11.238   64.415   13.469   65.180   13.305 -0.7647858 18.93248     ? 
1 1 1   28    4    2 o   45.229   10.588   17.360   7.0709  ?    16.032   14.220   17.796   8.1499   43.720   16.960   46.737   12.679 -3.017490 21.17529     ? 
1 1 1   28    4    3 o   93.530   7.0781   65.067   8.8657  ?    62.523   12.688   67.493   12.393   91.431   10.346   95.629   9.6618 -4.198448 14.15615     ? 
1 1 1   28    4    4 o   40.954   9.8362   13.596   6.4455  ?    15.088   9.4636   12.305   8.8028   42.637   14.165   39.271   13.651 3.365868 19.67235     ? 
1 1 1   28    4    5 o   46.279   10.231   18.187   7.0474  ?    18.487   9.6146   17.837   10.360   46.831   14.128   45.728   14.801 1.103214 20.46162     ? 
1 1 1   28    4    6 o   39.475   8.1974   5.1125   5.7658  ?    27.693   10.043  -5.9884   7.0418   58.228   13.168   20.722   9.7669 37.50616 16.39474     ? 
1 1 1   28    4    7 o   29.985   8.5829   4.7920   5.3146  ?    3.3057   8.6089   5.7073   6.7556   29.719   12.559   30.252   11.703 -0.5336666 17.16588     ? 
1 1 1   28    4    8 o   49.375   9.4276   20.994   6.6761  ?    14.087   10.172   26.219   8.8483   41.279   14.649   57.472   11.871 -16.19322 18.85516     ? 
1 1 1   28    4    9 o   36.028   10.220   7.5255   7.5839  ?    14.538   11.845   2.6535   9.8728   41.682   15.645   30.374   13.153 11.30781 20.43958     ? 
1 1 1   28    4   10 o   44.422   11.394   18.184   9.0539  ?    11.210   16.076   21.424   10.957   39.917   17.026   48.926   15.145 -9.008705 22.78717     ? 
1 1 1   28    4   11 f  101.124   8.7480   81.731   11.829  ?    86.140   17.566   78.072   16.001  103.172   12.694   99.076   12.041 4.096642 17.49607     ? 
1 1 1   28    4   12 o   81.617   8.3403   52.205   8.6356  ?    69.881   12.955   38.072   11.584   95.882   10.074   67.352   13.295 28.52952 16.68057     ? 
1 1 1   28    4   13 o   62.985   8.7879   32.916   7.0897  ?    29.222   11.131   35.438   9.1968   57.649   14.429   68.321   10.036 -10.67160 17.57578     ? 
1 1 1   28    4   14 o   61.219   8.1583   29.801   6.5057  ?    36.946   9.4454   23.351   8.9736   69.695   10.104   52.742   12.812 16.95293 16.31660     ? 
1 1 1   28    4   15 o   49.097   8.9575   20.743   6.1645  ?    14.359   8.8357   26.797   8.6047   40.686   13.689   57.507   11.556 -16.82161 17.91505     ? 
1 1 1   28    4   16 f   21.776   7.1534  -3.5301   5.0201  ?   -5.3382   7.7063  -2.1972   6.6166   21.661   10.212   21.890   10.020 -0.2283440 14.30675     ? 
1 1 1   28    4   17 o   43.590   9.6661   17.334   6.2951  ?    21.218   9.5220   14.318   8.3904   47.554   13.992   39.625   13.340 7.928741 19.33217     ? 
1 1 1   28    4   18 o   42.622   9.5190   17.386   6.5173  ?    10.985   9.8686   22.337   8.6793   35.412   14.012   49.832   12.889 -14.41965 19.03800     ? 
1 1 1   28    5    0 o   15.176   10.456  -4.3707   7.0564  ?    0.0000   0.0000  -4.3707   7.0564   15.176   10.456   15.176   10.456 -0.000000 0.000000     ? 
1 1 1   28    5    1 o   43.048   10.144   15.369   6.6749  ?    15.595   8.1296   14.901   11.693   43.679   12.949   42.417   15.617 1.262310 20.28732     ? 
1 1 1   28    5    2 o   23.341   7.5315  -5.3962   5.4988  ?    2.0361   7.9865 -12.0953   7.5824   27.930   11.959   18.751   9.1582 9.179161 15.06297     ? 
1 1 1   28    5    3 o   24.771   8.0499  -3.8314   6.0478  ?   -5.5964   7.9816  -1.4520   9.2674   22.556   10.557   26.985   12.155 -4.428818 16.09982     ? 
1 1 1   28    5    4 o   63.099   9.8682   33.499   8.1755  ?    29.080   12.844   36.509   10.600   57.122   16.082   69.076   11.441 -11.95358 19.73647     ? 
1 1 1   28    5    5 o   42.368   9.5532   14.140   6.3384  ?    20.565   9.4585   8.9026   8.5396   49.553   13.748   35.184   13.268 14.36832 19.10637     ? 
1 1 1   28    5    6 o   49.880   9.6603   19.720   6.4156  ?    25.533   10.952   16.682   7.9161   54.529   14.658   45.231   12.587 9.297710 19.32051     ? 
1 1 1   28    5    7 o   55.181   9.3418   25.507   6.8525  ?    21.841   10.208   28.514   9.2453   50.449   14.384   59.913   11.924 -9.464317 18.68353     ? 
1 1 1   28    5    8 o   36.536   9.1960   10.475   5.6332  ?    9.0666   9.2900   11.294   7.0841   35.481   13.724   37.591   12.244 -2.110294 18.39197     ? 
1 1 1   28    5    9 o   37.707   8.9952   11.553   5.4387  ?    9.9045   8.0917   12.912   7.3454   35.729   13.016   39.684   12.419 -3.955196 17.99034     ? 
1 1 1   28    5   10 o   34.999   8.8959   9.1045   5.4389  ?    13.071   8.0313   5.7444   7.3918   39.570   13.045   30.429   12.099 9.141666 17.79176     ? 
1 1 1   28    5   11 f   32.247   8.8287   6.9754   5.4454  ?    9.5162   8.1874   4.9599   7.2921   35.056   13.037   29.438   11.909 5.618679 17.65750     ? 
1 1 1   28    5   12 o   44.458   9.2337   17.074   5.9634  ?    14.058   9.0286   19.408   7.9424   40.521   13.837   48.394   12.230 -7.872524 18.46736     ? 
1 1 1   28    5   13 o   38.263   9.3180   11.853   5.7822  ?    14.729   8.7855   9.6552   7.6800   41.439   13.642   35.088   12.696 6.351929 18.63599     ? 
1 1 1   28    5   14 o   74.380   7.5504   42.283   7.2055  ?    54.833   10.894   32.524   9.6067   85.324   9.5194   63.435   11.722 21.88897 15.10084     ? 
1 1 1   28    5   15 o   69.625   8.7130   41.974   7.5819  ?    24.015   10.911   58.746   10.544   50.676   14.997   88.573   8.8750 -37.89729 17.42591     ? 
1 1 1   28    5   16 o   38.661   8.9452   13.117   6.0314  ?    4.7880   9.1380   19.547   8.0286   30.025   12.823   47.297   12.476 -17.27118 17.89032     ? 
1 1 1   28    5   17 o   51.954   9.0834   24.461   6.3777  ?    20.127   9.2903   28.324   8.7710   46.139   13.881   57.769   11.720 -11.63056 18.16689     ? 
1 1 1   28    6    0 o   25.118   14.986   6.0312   8.9118  ?    6.0312   8.9118   0.0000   0.0000   25.118   14.986   25.118   14.986 0.000000 0.000000     ? 
1 1 1   28    6    1 o   29.931   8.5637   2.5368   5.8941  ?   -5.1065   8.3615   10.086   8.3097   23.420   10.910   36.442   13.203 -13.02149 17.12740     ? 
1 1 1   28    6    2 o   49.984   9.6558   21.495   6.8452  ?    15.970   10.505   25.571   9.0239   43.449   14.924   56.519   12.257 -13.06986 19.31167     ? 
1 1 1   28    6    3 o   76.500   8.9916   49.002   8.3859  ?    35.117   13.097   58.649   10.917   63.461   15.517   89.540   9.0900 -26.07882 17.98313     ? 
1 1 1   28    6    4 o   42.240   10.725   14.644   7.2619  ?    14.412   14.292   14.725   8.4315   42.231   16.814   42.248   13.319 -0.1618958E-01 21.44991     ? 
1 1 1   28    6    5 o   31.724   8.5387   0.4770   5.7249  ?    16.283   9.5978  -8.2522   7.1327   43.829   14.251   19.620   9.4099 24.20890 17.07733     ? 
1 1 1   28    6    6 o   29.327   8.3384   3.2159   5.7247  ?   -7.4075   9.4867   9.2999   7.1793   23.777   11.246   34.877   12.314 -11.10035 16.67676     ? 
1 1 1   28    6    7 o   30.739   9.0026   4.8941   5.9144  ?    3.9743   9.9869   5.3910   7.3400   31.320   13.391   30.158   12.036 1.162254 18.00510     ? 
1 1 1   28    6    8 o   42.255   9.9850   13.358   6.6810  ?    23.832   11.222   7.6083   8.3150   51.360   15.212   33.149   12.938 18.21078 19.97005     ? 
1 1 1   28    6    9 o   61.797   8.6080   31.307   6.9282  ?    26.473   10.196   35.453   9.4432   55.455   13.771   68.140   10.332 -12.68442 17.21593     ? 
1 1 1   28    6   10 o   77.232   7.4977   46.385   7.6356  ?    39.388   11.087   52.699   10.531   70.523   11.720   83.941   9.3539 -13.41786 14.99535     ? 
1 1 1   28    6   11 o   60.092   8.6487   30.776   6.8599  ?    18.324   9.9874   41.898   9.4386   45.365   14.517   74.820   9.4052 -29.45440 17.29730     ? 
1 1 1   28    6   12 o   45.122   8.3168   16.404   5.7155  ?    6.6072   7.9177   27.064   8.2591   31.698   12.548   58.545   10.919 -26.84717 16.63367     ? 
1 1 1   28    6   13 o   26.296   7.9197   0.5491   5.2406  ?    6.5633   7.4878  -5.2254   7.3370   31.234   12.254   21.359   10.037 9.875698 15.83945     ? 
1 1 1   28    6   14 o   55.860   8.6470   26.011   6.2982  ?    28.463   9.1572   23.809   8.6762   58.596   12.054   53.125   12.402 5.470444 17.29408     ? 
1 1 1   28    6   15 o   30.271   8.5238   6.2804   5.1696  ?    7.2730   7.7589   5.4880   6.9325   31.502   12.437   29.040   11.659 2.462383 17.04760     ? 
1 1 1   28    6   16 o   32.271   8.7745   7.4535   5.4817  ?    12.765   8.3399   3.4137   7.2735   37.540   13.270   27.002   11.483 10.53805 17.54894     ? 
1 1 1   28    7    0 o   37.544   15.280   14.400   7.5548  ?    14.400   7.5548   0.0000   0.0000   37.544   15.280   37.544   15.280 0.000000 0.000000     ? 
1 1 1   28    7    1 o   28.520   8.2779   3.8788   5.0647  ?    3.3815   7.5133   4.2930   6.8568   28.423   11.853   28.617   11.558 -0.1940174 16.55573     ? 
1 1 1   28    7    2 o   18.713   6.3185  -9.5761   4.6815  ?  -17.7459   6.7855  -2.1548   6.4672   15.305   7.6735   22.120   10.040 -6.815038 12.63696     ? 
1 1 1   28    7    3 o   26.968   8.0804   1.9848   5.0577  ?   -0.0003   6.7305   4.5600   7.6657   24.253   10.674   29.682   12.134 -5.429773 16.16076     ? 
1 1 1   28    7    4 o   29.024   8.4985   3.9726   5.3643  ?    3.9035   7.0853   4.0655   8.2111   28.349   11.636   29.700   12.389 -1.351267 16.99701     ? 
1 1 1   28    7    5 o   37.774   9.8217   11.247   6.2734  ?    11.067   7.5793   11.640   11.179   37.090   12.678   38.457   15.004 -1.367035 19.64333     ? 
1 1 1   28    7    6 o   32.350   9.0841   6.8024   5.8888  ?    5.8053   8.1577   7.8874   8.5095   31.162   12.600   33.538   13.089 -2.375677 18.16816     ? 
1 1 1   28    7    7 o   28.002   8.3627   3.1011   5.4015  ?    4.1528   7.2030   1.7499   8.1647   28.550   11.727   27.454   11.925 1.095688 16.72535     ? 
1 1 1   28    7    8 o   30.802   8.5428   4.4759   5.5072  ?   -1.2673   7.4119   11.555   8.2288   24.097   10.861   37.507   13.189 -13.40985 17.08564     ? 
1 1 1   28    7    9 o   77.912   6.7610   45.914   6.9768  ?    38.934   9.9577   52.643   9.7782   71.270   10.417   84.555   8.6218 -13.28468 13.52192     ? 
1 1 1   28    7   10 o   37.965   8.8617   11.346   5.6223  ?    17.263   7.9988   5.5672   7.9042   45.309   12.668   30.621   12.395 14.68815 17.72337     ? 
1 1 1   28    7   11 o   26.586   8.0773   1.8812   5.1886  ?    3.1258   7.5387   0.7610   7.1521   27.872   11.764   25.300   11.072 2.571976 16.15464     ? 
1 1 1   28    7   12 o   21.007   6.9738  -5.2236   4.9949  ?   -3.0896   7.2394  -7.1624   6.9005   22.485   10.362   19.528   9.3365 2.956911 13.94750     ? 
1 1 1   28    7   13 f   33.316   8.8272   8.3873   5.5782  ?    4.0894   8.3599   11.837   7.4892   29.217   12.363   37.415   12.603 -8.198008 17.65433     ? 
1 1 1   28    7   14 o   26.168   8.2740   0.5373   5.9694  ?   -3.0688   9.7222   2.7195   7.5629   25.436   11.821   26.900   11.580 -1.463511 16.54801     ? 
1 1 1   28    7   15 o   37.527   9.3948   12.867   6.9759  ?    0.1221   12.007   19.360   8.5707   29.051   13.371   46.003   13.201 -16.95246 18.78950     ? 
1 1 1   28    8    0 o   51.353   16.961   25.178   10.380  ?    25.178   10.380   0.0000   0.0000   51.353   16.961   51.353   16.961 0.000000 0.000000     ? 
1 1 1   28    8    1 o   43.610   9.8580   11.720   7.8521  ?   -2.2540   10.174   32.306   12.348   27.202   12.441   60.019   15.295 -32.81767 19.71597     ? 
1 1 1   28    8    2 o   30.059   9.2126   2.9443   6.7762  ?    3.0194   10.573   2.8920   8.8275   30.961   13.508   29.157   12.531 1.804472 18.42511     ? 
1 1 1   28    8    3 o   61.184   8.6079   31.471   6.7821  ?    37.801   9.0103   23.197   10.302   71.101   9.4480   51.268   14.392 19.83315 17.21572     ? 
1 1 1   28    8    4 o   23.441   7.3399  -2.8840   5.1148  ?    4.0857   6.7256 -12.4443   7.8769   27.965   11.392   18.917   9.2591 9.048742 14.67989     ? 
1 1 1   28    8    5 o   28.026   8.6348   1.1615   5.7446  ?   -1.0174   7.0049   5.6366   10.039   23.671   10.623   32.381   13.616 -8.709927 17.26959     ? 
1 1 1   28    8    6 o   42.443   9.5254   16.018   6.8141  ?    22.014   8.6812   6.3943   10.998   51.246   12.695   33.641   14.204 17.60415 19.05080     ? 
1 1 1   28    8    7 o   41.792   9.3653   15.671   6.6509  ?    21.175   8.2055   5.1283   11.356   50.614   12.224   32.969   14.192 17.64590 18.73066     ? 
1 1 1   28    8    8 o   90.701   8.7861   69.249   9.1861  ?    75.497   11.218   56.534   16.003  101.706   8.2236   79.696   15.529 22.00996 17.57219     ? 
1 1 1   28    8    9 o   57.274   9.5519   30.881   7.5185  ?    37.331   9.2389   18.233   12.937   70.308   9.7969   44.240   16.400 26.06809 19.10373     ? 
1 1 1   28    8   10 o   61.363   9.8640   30.994   7.5692  ?    27.411   9.2186   38.406   13.260   57.638   12.299   65.088   15.425 -7.449348 19.72793     ? 
1 1 1   28    8   11 o   40.159   10.207   13.751   6.7102  ?    12.561   8.1845   16.191   11.720   38.415   13.174   41.902   15.595 -3.486607 20.41427     ? 
1 1 1   28    8   12 o   50.326   9.5096   22.513   6.5046  ?    22.181   8.6129   22.954   9.9234   50.618   12.705   50.035   14.153 0.5838852 19.01916     ? 
1 1 1   28    8   13 f   43.985   9.9284   18.265   6.6121  ?    18.877   8.7288   17.440   10.128   45.449   13.403   42.520   14.651 2.929279 19.85687     ? 
1 1 1   28    8   14 o   19.519   6.6229  -8.8707   5.2343  ?   -2.4935   7.0279 -16.8149   7.8440   22.039   10.175   16.998   8.4810 5.041079 13.24582     ? 
1 1 1   28    9    0 o   78.755   10.091   46.149   10.180  ?    0.0000   0.0000   46.149   10.180   78.755   10.091   78.755   10.091 -0.000000 0.000000     ? 
1 1 1   28    9    1 o   63.676   8.5814   32.881   7.0354  ?    31.569   9.4845   34.486   10.491   62.608   11.725   64.745   12.533 -2.136490 17.16275     ? 
1 1 1   28    9    2 o   77.869   7.5229   47.125   7.6405  ?    44.252   11.964   49.103   9.9290   74.499   11.973   81.239   9.1121 -6.739738 15.04588     ? 
1 1 1   28    9    3 o   44.830   9.6870   12.979   6.3777  ?    31.516   12.007   5.6935   7.5273   59.245   15.074   30.415   12.171 28.83014 19.37399     ? 
1 1 1   28    9    4 o   71.235   8.1730   39.919   7.6197  ?    44.923   11.330   35.787   10.296   75.923   11.126   66.547   11.975 9.375877 16.34592     ? 
1 1 1   28    9    5 o   48.550   8.1666   21.278   6.2460  ?    5.1340   10.017   31.547   7.9894   31.978   13.532   65.122   9.1466 -33.14386 16.33326     ? 
1 1 1   28    9    6 o   40.333   8.4778   11.684   5.6013  ?    23.126   8.5590   3.1114   7.4081   52.935   12.291   27.731   11.680 25.20440 16.95561     ? 
1 1 1   28    9    7 f   52.529   8.9147   22.972   6.1951  ?    21.372   8.4800   24.803   9.0723   50.549   12.562   54.510   12.652 -3.961166 17.82932     ? 
1 1 1   28    9    8 o   45.072   9.3906   17.429   6.0822  ?    15.045   8.3179   20.169   8.9164   41.834   13.233   48.310   13.327 -6.476051 18.78112     ? 
1 1 1   28    9    9 o   44.230   9.2606   17.190   6.0255  ?    20.309   8.1886   13.506   8.8984   49.007   12.437   39.452   13.724 9.554554 18.52113     ? 
1 1 1   28    9   10 o   62.852   8.9561   32.039   7.1539  ?    25.835   9.0521   42.362   11.676   55.034   12.542   70.670   12.788 -15.63530 17.91220     ? 
1 1 1   28    9   11 o   78.657   6.9559   47.652   7.2988  ?    42.154   9.7852   54.547   10.958   73.498   9.9260   83.817   9.7474 -10.31935 13.91171     ? 
1 1 1   28    9   12 o   26.396   7.6425   0.5072   5.0417  ?   -8.5687   7.1007   9.7347   7.1597   18.846   9.1256   33.945   12.262 -15.09882 15.28507     ? 
1 1 1   28    9   13 o   40.040   9.4943   14.941   6.2015  ?    18.418   8.5446   11.071   9.0146   44.645   13.285   35.435   13.567 9.210133 18.98852     ? 
1 1 1   28   10    0 o   32.323   15.405   11.716   7.6394  ?    11.716   7.6394   0.0000   0.0000   32.323   15.405   32.323   15.405 0.000000 0.000000     ? 
1 1 1   28   10    1 o   67.575   7.6906   36.120   6.6113  ?    27.578   9.4053   44.463   9.2952   57.724   12.509   77.427   8.9504 -19.70242 15.38119     ? 
1 1 1   28   10    2 o   39.946   7.7496   11.855   5.4257  ?   -0.6156   7.7753   23.691   7.5747   25.074   11.226   54.818   10.686 -29.74404 15.49914     ? 
1 1 1   28   10    3 f   30.072   8.4680   5.4900   4.9684  ?    6.6585   8.2620   4.8281   6.2184   31.918   12.759   28.227   11.137 3.690723 16.93597     ? 
1 1 1   28   10    4 o   26.630   7.4782   1.6331   4.7264  ?   -7.3811   7.1165   8.7471   6.3221   19.814   9.4753   33.446   11.572 -13.63224 14.95644     ? 
1 1 1   28   10    5 o   42.203   8.3426   15.650   5.9972  ?    2.0664   9.6286   24.260   7.6656   29.094   12.786   55.312   10.720 -26.21778 16.68525     ? 
1 1 1   28   10    6 o   35.541   9.5122   9.8867   5.9559  ?    10.678   10.570   9.5186   7.2093   36.598   14.495   34.484   12.322 2.114300 19.02448     ? 
1 1 1   28   10    7 o   68.937   8.0060   36.362   7.0446  ?    51.003   11.349   27.184   8.9854   80.816   10.469   57.058   12.115 23.75826 16.01199     ? 
1 1 1   28   10    8 o   61.616   7.9229   30.958   6.3608  ?    28.257   9.2308   33.400   8.7773   57.691   12.304   65.541   9.9844 -7.850204 15.84573     ? 
1 1 1   28   10    9 o  111.268   5.7664   92.352   8.6013  ?    92.620   12.369   92.100   11.969  111.237   8.2901  111.299   8.0176 -0.6221008E-01 11.53288     ? 
1 1 1   28   10   10 o   46.575   9.5404   20.391   6.4730  ?    23.997   8.8080   16.156   9.5446   52.045   12.724   41.105   14.219 10.94016 19.08084     ? 
1 1 1   28   10   11 o   41.660   9.3796   15.319   6.2038  ?    9.1122   8.2882   23.228   9.3554   33.261   12.935   50.059   13.586 -16.79765 18.75920     ? 
1 1 1   28   11    0 f   29.105   15.117   9.9111   7.6562  ?    9.9111   7.6562   0.0000   0.0000   29.105   15.117   29.105   15.117 0.000000 0.000000     ? 
1 1 1   28   11    1 o   78.383   8.0256   51.219   7.6612  ?    35.282   11.350   64.559   10.384   63.395   13.744   93.370   8.2913 -29.97490 16.05118     ? 
1 1 1   28   11    2 o   26.567   8.0431   2.1032   5.2001  ?    5.0233   7.4027  -0.7413   7.3063   29.136   11.919   23.998   10.803 5.138422 16.08626     ? 
1 1 1   28   11    3 f   31.204   7.7554   0.4661   4.9363  ?    18.217   8.4141  -8.8497   6.0955   45.346   13.099   17.062   8.3063 28.28405 15.51072     ? 
1 1 1   28   11    4 o   35.864   8.7792   10.638   5.1974  ?    13.751   7.7053   8.0391   7.0400   39.588   12.760   32.139   12.062 7.449142 17.55842     ? 
1 1 1   28   11    5 o   25.011   7.7478   1.2165   4.9717  ?    2.0677   7.0625   0.3803   6.9999   25.761   11.140   24.261   10.771 1.499353 15.49552     ? 
1 1 1   28   11    6 o   55.276   9.2565   27.118   6.7516  ?    28.173   9.7912   26.161   9.3225   56.208   13.210   54.344   12.970 1.864445 18.51294     ? 
1 1 1   28   11    7 o   74.263   6.8989   43.213   6.8589  ?    42.584   9.9366   43.786   9.4794   73.366   10.098   75.159   9.4032 -1.792389 13.79788     ? 
1 1 1   28   11    8 o   57.600   9.3286   30.250   6.9816  ?    27.734   11.019   31.937   9.0239   53.320   14.855   61.881   11.288 -8.560623 18.65726     ? 
1 1 1   28   12    0 o  124.268   7.9664  110.568   13.153  ?   110.568   13.153   0.0000   0.0000  124.268   7.9664  124.268   7.9664 0.000000 0.000000     ? 
1 1 1   28   12    1 o   60.124   8.6847   31.310   6.8396  ?    28.299   10.150   33.815   9.2573   55.482   13.716   64.766   10.656 -9.284405 17.36945     ? 
1 1 1   28   12    2 o   67.048   7.6097   36.564   6.6560  ?    32.787   9.3497   40.445   9.4776   62.410   11.596   71.686   9.8569 -9.275875 15.21932     ? 
1 1 1   28   12    3 o   18.190   6.2243  -8.4295   4.4325  ?   -3.5981   7.0516 -11.5854   5.6993   21.365   9.9749   15.015   7.4476 6.350547 12.44853     ? 
1 1 1   28   12    4 o   20.484   6.6625  -4.1245   4.3261  ?    1.8050   6.4910  -8.8633   5.8028   24.614   10.662   16.354   7.9926 8.259506 13.32510     ? 
1 1 1   29    0    1 o   30.928   12.208   10.450   8.1264  ?    16.903   11.479   3.9671   11.506   37.269   18.705   24.587   15.694 -0.000000 0.000000     ? 
1 1 1   29    0    2 o   74.906   11.458   47.487   10.094  ?    47.136   14.136   47.852   14.419   74.725   16.069   75.086   16.338 -0.000000 0.000000     ? 
1 1 1   29    0    3 o   57.861   13.210   36.723   9.5754  ?    26.476   17.620   41.017   11.407   43.973   22.908   71.749   13.160 0.000000 0.000000     ? 
1 1 1   29    0    4 o   78.878   11.590   48.903   10.029  ?    62.705   18.659   43.296   11.893   84.089   18.962   73.667   13.332 0.000000 0.000000     ? 
1 1 1   29    0    5 o   47.282   13.628   25.659   8.7666  ?    27.082   10.472   22.325   16.026   53.950   16.553   40.614   21.653 -0.000000 0.000000     ? 
1 1 1   29    0    6 o   25.334   10.941   5.8732   7.3778  ?   -1.2960   13.238   9.1031   8.8856   22.630   15.232   28.037   15.710 0.000000 0.000000     ? 
1 1 1   29    0    7 o   51.906   14.044   29.329   9.0641  ?    29.128   10.818   29.800   16.606   56.159   16.526   47.653   22.713 -0.000000 0.000000     ? 
1 1 1   29    0    8 o   50.089   13.763   30.813   10.137  ?    20.328   17.478   36.129   12.444   37.380   21.579   62.798   17.090 0.000000 0.000000     ? 
1 1 1   29    0    9 o   36.281   17.628   16.074   10.057  ?    0.0000   0.0000   16.074   10.057   36.281   17.628   36.281   17.628 0.000000 0.000000     ? 
1 1 1   29    0   10 o   13.523   9.6992 -11.4941   8.3203  ?    0.0000   0.0000 -11.4941   8.3203   13.523   9.6992   13.523   9.6992 0.000000 0.000000     ? 
1 1 1   29    0   11 o   24.714   15.024   6.5324   9.3019  ?    0.0000   0.0000   6.5324   9.3019   24.714   15.024   24.714   15.024 0.000000 0.000000     ? 
1 1 1   29    1    0 o  134.825   7.8272  127.962   14.046  ?    0.0000   0.0000  127.962   14.046  134.825   7.8272  134.825   7.8272 -0.000000 0.000000     ? 
1 1 1   29    1    1 f  103.056   6.1000   78.205   8.4243  ?    81.969   11.942   74.476   11.886  105.742   8.4196  100.369   8.8290 5.373322 12.20008     ? 
1 1 1   29    1    2 o   53.628   9.0043   24.070   6.3820  ?    24.824   9.0148   23.313   9.0362   54.647   12.562   52.609   12.904 2.037960 18.00851     ? 
1 1 1   29    1    3 o   36.039   8.5810   9.6378   5.4703  ?    2.6457   7.7730   16.499   7.6999   27.695   11.827   44.382   12.436 -16.68717 17.16206     ? 
1 1 1   29    1    4 o   61.679   7.9614   30.336   6.3435  ?    29.996   8.9896   30.672   8.9525   61.240   11.363   62.119   11.155 -0.8790207 15.92281     ? 
1 1 1   29    1    5 o   48.840   9.0119   20.226   5.9765  ?    21.549   8.4208   18.883   8.4838   50.721   12.466   46.959   13.017 3.761166 18.02377     ? 
1 1 1   29    1    6 o   30.549   8.8417   5.3494   5.6928  ?    4.1343   7.4390   7.0667   8.8438   28.561   11.843   32.537   13.132 -3.975950 17.68336     ? 
1 1 1   29    1    7 o   36.712   9.4507   10.974   5.9891  ?    8.9629   7.8834   13.720   9.2103   33.893   12.755   39.531   13.948 -5.637684 18.90134     ? 
1 1 1   29    1    8 o   61.600   9.2132   32.811   7.3569  ?    33.623   10.035   31.867   10.817   63.265   12.269   59.936   13.748 3.329216 18.42647     ? 
1 1 1   29    1    9 o   44.160   10.090   16.633   6.7447  ?    11.170   8.3883   26.623   11.344   35.998   13.231   52.322   15.238 -16.32376 20.18031     ? 
1 1 1   29    1   10 f   56.950   8.5082   27.824   6.4330  ?    34.113   9.1055   21.556   9.0897   65.451   10.372   48.448   13.490 17.00282 17.01631     ? 
1 1 1   29    1   11 o   21.446   7.0570  -4.4499   5.0441  ?    0.4196   7.2434  -9.0345   7.0283   24.406   10.888   18.486   8.9809 5.920130 14.11406     ? 
1 1 1   29    2    0 o   12.813   9.2492 -13.6360   8.1337  ?    0.0000   0.0000 -13.6360   8.1337   12.813   9.2492   12.813   9.2492 -0.000000 0.000000     ? 
1 1 1   29    2    1 f   66.791   9.5239   37.732   8.2359  ?    35.623   11.688   39.811   11.607   64.386   13.938   69.196   12.983 -4.810791 19.04786     ? 
1 1 1   29    2    2 o   78.962   7.5483   47.670   7.9042  ?    45.011   10.332   51.422   12.273   76.961   10.009   80.963   11.301 -4.002174 15.09665     ? 
1 1 1   29    2    3 o   61.152   8.5125   29.473   6.8036  ?    21.436   8.9549   40.447   10.464   50.083   13.159   72.221   10.802 -22.13802 17.02506     ? 
1 1 1   29    2    4 o   39.118   9.4639   12.602   5.9709  ?    9.9810   7.9097   16.073   9.1038   35.406   12.873   42.829   13.876 -7.423435 18.92786     ? 
1 1 1   29    2    5 f   81.323   7.2455   51.566   7.6990  ?    56.353   10.226   45.303   11.698   87.153   8.7480   75.492   11.552 11.66078 14.49090     ? 
1 1 1   29    2    6 o   34.634   8.5365   8.6306   5.4109  ?    15.535   7.6905   1.8619   7.6145   42.646   12.582   26.623   11.540 16.02259 17.07302     ? 
1 1 1   29    2    7 o   38.387   8.1253   11.333   5.5506  ?    0.2758   8.0276   21.463   7.6832   25.758   11.479   51.016   11.503 -25.25785 16.25059     ? 
1 1 1   29    2    8 o   33.241   8.8825   8.4538   5.8692  ?    1.9023   9.3230   12.755   7.5540   28.167   12.471   38.316   12.652 -10.14892 17.76495     ? 
1 1 1   29    2    9 o   30.587   9.3545   4.7125   6.7877  ?    6.3043   11.404   3.8392   8.4469   32.552   14.116   28.622   12.278 3.930075 18.70904     ? 
1 1 1   29    2   10 o   27.483   8.9855  -0.0098   6.5017  ?    0.3356   14.328  -0.0993   7.2961   30.844   14.339   24.122   10.832 6.721544 17.97091     ? 
1 1 1   29    2   11 o   78.274   8.5007   48.452   8.4638  ?    63.510   15.100   41.553   10.220   84.781   13.278   71.767   10.617 13.01443 17.00132     ? 
1 1 1   29    3    0 f   21.705   13.871   2.5355   9.0189  ?    0.0000   0.0000   2.5355   9.0189   21.705   13.871   21.705   13.871 -0.000000 0.000000     ? 
1 1 1   29    3    1 o   26.810   8.3067   1.2600   5.6673  ?    0.5183   8.7525   1.7955   7.4369   27.114   12.040   26.507   11.447 0.6066360 16.61331     ? 
1 1 1   29    3    2 f   24.598   7.8635  -1.9296   5.4862  ?    1.6843   8.5081  -4.5017   7.1777   27.678   12.095   21.519   10.052 6.158480 15.72696     ? 
1 1 1   29    3    3 o   62.656   8.6240   32.801   6.9019  ?    27.905   10.766   36.218   8.9931   56.155   14.265   69.156   9.6951 -13.00095 17.24798     ? 
1 1 1   29    3    4 o   63.654   8.5622   32.837   7.0277  ?    34.065   11.053   32.004   9.1052   63.062   13.476   64.247   10.566 -1.184597 17.12437     ? 
1 1 1   29    3    5 o   46.778   10.680   19.357   7.3580  ?    25.385   12.504   16.163   9.1005   50.930   16.237   42.626   13.878 8.304455 21.35970     ? 
1 1 1   29    3    6 o   33.503   9.3218   3.1625   6.5087  ?    19.005   11.192  -4.9327   8.0007   44.613   15.399   22.393   10.509 22.22020 18.64362     ? 
1 1 1   29    3    7 o   62.344   11.211   37.615   9.3879  ?    36.615   13.950   38.444   12.692   60.305   16.683   64.383   14.979 -4.077549 22.42101     ? 
1 1 1   29    3    8 o   56.894   11.551   32.587   9.2676  ?    37.161   13.836   28.864   12.481   60.450   16.570   53.338   16.098 7.111824 23.10273     ? 
1 1 1   29    3    9 o   96.824   9.0123   80.580   11.659  ?    81.543   17.218   79.765   15.844   96.373   13.320   97.275   12.144 -0.9021378 18.02464     ? 
1 1 1   29    3   10 o   26.551   8.3110   1.2870   5.9272  ?   -1.6311   8.3469   4.2552   8.4183   24.377   11.193   28.725   12.288 -4.347542 16.62210     ? 
1 1 1   29    4    0 o   34.314   19.707   15.363   14.459  ?    0.0000   0.0000   15.363   14.459   34.314   19.707   34.314   19.707 -0.000000 0.000000     ? 
1 1 1   29    4    1 o   33.871   10.558   4.8792   9.3910  ?    2.3118   13.303   7.4296   13.259   32.363   14.571   35.379   15.282 -3.015987 21.11523     ? 
1 1 1   29    4    2 o   33.836   9.6884   7.4602   7.1638  ?    12.095   9.5778   1.5749   10.793   37.866   14.097   29.806   13.294 8.059698 19.37680     ? 
1 1 1   29    4    3 o   35.961   9.4156   9.1949   5.9812  ?    16.282   9.8964   5.1162   7.5075   42.403   14.487   29.519   12.031 12.88351 18.83123     ? 
1 1 1   29    4    4 o   71.694   9.2809   47.859   7.9066  ?    30.279   13.279   57.514   9.8410   55.180   16.594   88.207   8.3179 -33.02710 18.56189     ? 
1 1 1   29    4    5 o   73.043   8.7574   43.694   8.1828  ?    47.982   13.197   41.017   10.430   74.075   13.790   72.012   10.798 2.063004 17.51472     ? 
1 1 1   29    4    6 o  115.148   6.0154   98.035   9.1999  ?   108.138   14.251   90.815   12.047  119.633   8.8810  110.663   8.1159 8.969604 12.03073     ? 
1 1 1   29    4    7 o   68.772   8.4280   39.036   7.4276  ?    51.834   11.039   28.449   10.040   81.202   10.135   56.343   13.469 24.85862 16.85609     ? 
1 1 1   29    4    8 o   35.798   8.7453   11.124   5.6432  ?    4.1390   8.9040   15.813   7.2955   29.138   12.555   42.458   12.178 -13.31960 17.49053     ? 
1 1 1   29    4    9 o   50.793   8.9661   22.186   6.2318  ?    32.098   9.6404   15.071   8.1678   61.064   12.197   40.522   13.145 20.54128 17.93213     ? 
1 1 1   29    5    0 o   24.844   13.954   6.9025   7.0325  ?    6.9025   7.0325   0.0000   0.0000   24.844   13.954   24.844   13.954 0.000000 0.000000     ? 
1 1 1   29    5    1 o   27.645   8.2195   3.5264   5.1631  ?    2.9683   7.0679   4.1650   7.5605   26.822   11.359   28.468   11.883 -1.645948 16.43894     ? 
1 1 1   29    5    2 o   57.306   7.9684   27.733   6.1195  ?    43.512   8.7745   12.791   8.5389   76.341   8.5692   38.270   13.437 38.07157 15.93680     ? 
1 1 1   29    5    3 o   40.946   7.6403   13.592   5.3123  ?    1.2243   7.7062   24.790   7.3331   25.962   11.424   55.930   10.149 -29.96784 15.28068     ? 
1 1 1   29    5    4 o  110.577   5.7313   90.641   8.4973  ?    94.037   12.166   87.407   11.873  112.670   8.0506  108.485   8.1595 4.184479 11.46258     ? 
1 1 1   29    5    5 o   55.088   8.6200   26.211   6.2116  ?    22.639   9.0837   29.349   8.5131   50.234   13.280   59.941   10.994 -9.706940 17.23995     ? 
1 1 1   29    5    6 o   38.640   9.4720   14.003   6.3587  ?    7.9014   10.961   17.097   7.8066   33.400   14.146   43.880   12.601 -10.47988 18.94402     ? 
1 1 1   29    5    7 o   56.728   9.0605   28.818   6.6629  ?    26.348   10.464   30.503   8.6410   52.615   14.406   60.841   10.993 -8.225403 18.12107     ? 
1 1 1   29    5    8 o   64.518   8.9812   36.908   7.5153  ?    30.529   11.148   42.222   10.175   56.494   14.604   72.541   10.458 -16.04697 17.96247     ? 
1 1 1   29    6    0 o   20.550   12.910   3.0701   7.4364  ?    0.0000   0.0000   3.0701   7.4364   20.550   12.910   20.550   12.910 -0.000000 0.000000     ? 
1 1 1   29    6    1 o   33.898   9.0291   8.7512   5.7220  ?    4.8131   7.6649   13.709   8.6000   28.862   11.999   38.934   13.495 -10.07263 18.05815     ? 
1 1 1   29    6    2 o   32.108   8.5535   7.5756   5.2893  ?    3.0708   7.4867   12.065   7.4736   27.059   11.582   37.156   12.590 -10.09636 17.10697     ? 
1 1 1   29    6    3 o   71.066   8.3673   42.201   7.6974  ?    49.146   10.988   35.508   10.786   78.599   10.423   63.534   13.092 15.06520 16.73468     ? 
1 1 1   29    6    4 o   60.308   8.0381   30.368   6.2916  ?    37.008   8.9071   23.756   8.8882   68.924   9.6347   51.692   12.869 17.23244 16.07627     ? 
1 1 1   29    6    5 o   72.055   6.8565   40.637   6.6205  ?    39.551   9.4534   41.682   9.2747   70.838   9.9494   73.272   9.4371 -2.433929 13.71308     ? 
1 1 1   29    6    6 o   53.688   8.8523   25.043   6.3095  ?    32.040   9.4337   19.380   8.4873   61.324   11.898   46.051   13.111 15.27347 17.70468     ? 
1 1 1   29    7    0 o   49.737   14.913   22.997   8.6682  ?    22.997   8.6682   0.0000   0.0000   49.737   14.913   49.737   14.913 0.000000 0.000000     ? 
1 1 1   29    7    1 o   24.083   7.4883  -0.7811   5.0686  ?    5.1112   6.9108  -7.6408   7.4565   28.334   11.545   19.831   9.5397 8.503275 14.97666     ? 
1 1 1   29    7    2 o   39.719   8.8128   13.789   5.6709  ?    20.577   8.0917   7.2354   7.9500   48.248   12.428   31.190   12.499 17.05864 17.62568     ? 
1 1 1   29    7    3 o   89.491   6.8688   61.927   8.1817  ?    70.722   12.550   55.427   10.790   94.715   9.8787   84.267   9.5463 10.44847 13.73755     ? 
#END OF REFLECTIONS
